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rdkit/Data/NCI/first_200.props.sdf
Eisuke Kawashima 185ec927ab Unset executable flag
2019-10-10 20:18:43 +09:00

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RDKit 2D
9 9 0 0 0 0 0 0 0 0999 V2000
-1.0200 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5100 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5000 2.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0000 3.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0300 3.2700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5000 4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5000 4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0100 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0300 3.2800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 8 1 0
2 3 2 3
3 4 1 0
4 5 2 0
4 6 1 0
6 7 2 3
7 8 1 0
8 9 2 0
M END
> <AMW> (1)
122.12344
> <CLOGP> (1)
0.79
> <CP> (1)
0.727;-0P;4.71
> <CR> (1)
2.963;-40R;4.71
> <DAYLIGHT.FPG> (1)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (1)
0.727
> <FP> (1)
3.3k4b80K1FhV.3G1osPb...1;2048;59;128;48;1
> <ISM> (1)
CC1=CC(=O)C=CC1=O
> <LIPINSKI_VIOLATIONS> (1)
0;0000
> <NUM_HACCEPTORS> (1)
2
> <NUM_HDONORS> (1)
0
> <NUM_HETEROATOMS> (1)
2
> <NUM_LIPINSKIHACCEPTORS> (1)
2
> <NUM_LIPINSKIHDONORS> (1)
0
> <NUM_RINGS> (1)
1
> <NUM_ROTATABLEBONDS> (1)
0
> <NUM_ROTATABLEBONDS_O> (1)
0
> <P1> (1)
0.73
> <SMILES> (1)
CC1=CC(=O)C=CC1=O
$$$$
RDKit 2D
20 23 0 0 0 0 0 0 0 0999 V2000
0.3600 3.4000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.3600 2.6800 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.3400 2.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6600 3.8600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6700 3.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3900 4.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3800 4.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6500 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9400 2.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9700 2.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1300 2.3000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.3400 3.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6900 2.1900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7000 2.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4100 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3900 1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6500 2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9300 3.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9700 3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1300 3.7700 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 11 1 0
3 4 2 0
4 5 1 0
5 10 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 1 0
1 12 1 0
12 20 1 0
12 13 2 0
13 14 1 0
14 19 2 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
18 19 1 0
19 20 1 0
M END
> <AMW> (2)
332.495
> <CLOGP> (2)
4.66
> <CP> (2)
4.316;-0P;4.71
> <CR> (2)
9.384;-0R;4.71
> <DAYLIGHT.FPG> (2)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (2)
4.316
> <FP> (2)
41U02V8MYM+W5vA.3326AUW0.m6.04I0LGvsiJ2VWqIFFV70eI1X6+.y+.F+UWUmhPI..6.9c9ZG44NUE2E1C...1;2048;178;512;161;1
> <ISM> (2)
S(Sc1nc2ccccc2s1)c3nc4ccccc4s3
> <LIPINSKI_VIOLATIONS> (2)
0;0000
> <NUM_HACCEPTORS> (2)
6
> <NUM_HDONORS> (2)
0
> <NUM_HETEROATOMS> (2)
6
> <NUM_LIPINSKIHACCEPTORS> (2)
2
> <NUM_LIPINSKIHDONORS> (2)
0
> <NUM_RINGS> (2)
4
> <NUM_ROTATABLEBONDS> (2)
3
> <NUM_ROTATABLEBONDS_O> (2)
3
> <SMILES> (2)
S(Sc1nc2ccccc2s1)c3nc4ccccc4s3
$$$$
RDKit 2D
14 14 0 0 0 0 0 0 0 0999 V2000
-1.7500 2.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8700 3.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0200 2.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0300 1.5300 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.8600 3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8700 4.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 4.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8700 4.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7500 4.5800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6300 4.0700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7400 5.5900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7500 4.5600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7500 5.5700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6300 4.0400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 8 2 0
2 3 1 0
3 4 1 0
3 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 1 0
9 10 2 0
9 11 1 0
6 12 1 0
12 13 2 0
12 14 1 0
M CHG 4 9 1 11 -1 12 1 14 -1
M END
> <AMW> (3)
218.553
> <CLOGP> (3)
-2.61
> <CP> (3)
2.239;-57P;4.71
> <CR> (3)
4.556;-0R;4.71
> <DAYLIGHT.FPG> (3)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (3)
2.239
> <FP> (3)
.KDH5..OAY+3c9EEE0Y0SAZD3PEV6U5M6pVatUElGF2.2;2048;106;256;88;1
> <ISM> (3)
Oc1c(Cl)cc(cc1[N+](=O)[O-])[N+](=O)[O-]
> <LIPINSKI_VIOLATIONS> (3)
0;0000
> <NUM_HACCEPTORS> (3)
5
> <NUM_HDONORS> (3)
1
> <NUM_HETEROATOMS> (3)
8
> <NUM_LIPINSKIHACCEPTORS> (3)
7
> <NUM_LIPINSKIHDONORS> (3)
1
> <NUM_RINGS> (3)
1
> <NUM_ROTATABLEBONDS> (3)
2
> <NUM_ROTATABLEBONDS_O> (3)
2
> <SMILES> (3)
Oc1c(Cl)cc(cc1[N+](=O)[O-])[N+](=O)[O-]
$$$$
RDKit 2D
9 9 0 0 0 0 0 0 0 0999 V2000
1.8000 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 2.4200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1800 2.9200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4200 2.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3300 3.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6600 4.1300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1700 3.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1800 3.1500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5000 2.5100 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 9 1 0
4 5 2 0
5 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
M CHG 2 1 -1 2 1
M END
> <AMW> (4)
145.14184
> <CLOGP> (4)
-2.01
> <CP> (4)
0.519;-59P;4.71
> <CR> (4)
3.267;-42R;4.71
> <DAYLIGHT.FPG> (4)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (4)
0.519
> <FP> (4)
U7RG1e2AAkUriFEIrPU6BFH82KHU8mGPJZhiwVYYEnY.2;2048;134;256;107;1
> <ISM> (4)
[O-][N+](=O)c1c[nH]c(=N)s1
> <LIPINSKI_VIOLATIONS> (4)
0;0000
> <NUM_HACCEPTORS> (4)
4
> <NUM_HDONORS> (4)
2
> <NUM_HETEROATOMS> (4)
6
> <NUM_LIPINSKIHACCEPTORS> (4)
5
> <NUM_LIPINSKIHDONORS> (4)
2
> <NUM_RINGS> (4)
1
> <NUM_ROTATABLEBONDS> (4)
1
> <NUM_ROTATABLEBONDS_O> (4)
1
> <SMILES> (4)
[O-][N+](=O)c1c[nH]c(=N)s1
$$$$
RDKit 2D
17 19 0 0 0 0 0 0 0 0999 V2000
3.1500 3.4400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1700 3.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9100 4.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9400 4.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2200 4.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 4.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0100 5.4300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4700 3.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4400 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1500 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8800 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9000 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2100 2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2300 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0400 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4900 3.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4700 2.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 17 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 16 2 0
5 6 1 0
6 7 2 0
6 8 1 0
8 13 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 1 0
14 15 2 0
14 16 1 0
16 17 1 0
M END
> <AMW> (5)
223.231
> <CLOGP> (5)
2.43
> <CP> (5)
1.869;-0P;4.71
> <CR> (5)
6.390;-0R;4.71
> <DAYLIGHT.FPG> (5)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (5)
1.869
> <FP> (5)
o09G5.1Agm5BX1QE0.e6TUVb2O+md0aAeUajk2Sf8Fg.2;2048;120;256;101;1
> <ISM> (5)
Nc1ccc2C(=O)c3ccccc3C(=O)c2c1
> <LIPINSKI_VIOLATIONS> (5)
0;0000
> <NUM_HACCEPTORS> (5)
3
> <NUM_HDONORS> (5)
1
> <NUM_HETEROATOMS> (5)
3
> <NUM_LIPINSKIHACCEPTORS> (5)
3
> <NUM_LIPINSKIHDONORS> (5)
2
> <NUM_RINGS> (5)
3
> <NUM_ROTATABLEBONDS> (5)
0
> <NUM_ROTATABLEBONDS_O> (5)
0
> <SMILES> (5)
Nc1ccc2C(=O)c3ccccc3C(=O)c2c1
$$$$
RDKit 2D
27 30 0 0 0 0 0 0 0 0999 V2000
-3.0500 7.1700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7900 6.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7700 5.9200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8100 6.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0800 7.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3700 8.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4000 7.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1400 6.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8600 6.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1400 5.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8300 5.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0700 6.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0600 6.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7900 6.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7700 6.4700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5300 5.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2500 4.5100 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
1.5500 4.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2800 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3000 3.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0300 2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 2.0500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
-0.9500 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2200 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6700 3.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4100 4.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4400 4.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 9 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 1 0
10 27 2 0
10 11 1 0
11 18 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
14 16 1 0
16 17 1 0
16 18 2 0
18 19 1 0
19 20 1 0
20 27 1 0
20 21 2 0
21 22 1 0
21 23 1 0
23 24 2 0
23 25 1 0
25 26 2 0
26 27 1 0
M END
> <AMW> (6)
490.1044
> <CLOGP> (6)
3.52
> <CP> (6)
4.438;-0P;4.71
> <CR> (6)
10.722;-0R;4.71
> <DAYLIGHT.FPG> (6)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (6)
4.438
> <FP> (6)
2GGnAOHF76VUW0q082A3SUZ2USas0W3keAUJeFl82mYU2AluM0Ke0M36FX3MUG8aNqoIa37d3UUMESvUGUQ7CU..1;2048;226;512;186;1
> <ISM> (6)
OC(=O)c1ccccc1c2c3ccc(O)c(Br)c3oc4c(Br)c(=O)ccc24
> <LIPINSKI_VIOLATIONS> (6)
0;0000
> <NUM_HACCEPTORS> (6)
4
> <NUM_HDONORS> (6)
2
> <NUM_HETEROATOMS> (6)
7
> <NUM_LIPINSKIHACCEPTORS> (6)
5
> <NUM_LIPINSKIHDONORS> (6)
2
> <NUM_RINGS> (6)
4
> <NUM_ROTATABLEBONDS> (6)
2
> <NUM_ROTATABLEBONDS_O> (6)
2
> <SMILES> (6)
OC(=O)c1ccccc1c2c3ccc(O)c(Br)c3oc4c(Br)c(=O)ccc24
$$$$
RDKit 2D
16 17 0 0 0 0 0 0 0 0999 V2000
-2.2100 1.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9500 2.9700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6700 3.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9700 3.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7300 4.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4600 4.9100 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.2500 4.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5100 5.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9700 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9500 4.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6700 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4000 2.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4100 2.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7100 2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2600 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5300 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 15 1 0
4 5 2 3
5 6 1 0
5 7 1 0
7 8 2 0
7 9 1 0
9 14 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 1 0
15 16 2 0
M END
> <AMW> (7)
235.66964
> <CLOGP> (7)
2.18
> <CP> (7)
2.632;-10P;4.71
> <CR> (7)
6.048;-40R;4.71
> <DAYLIGHT.FPG> (7)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (7)
2.632
> <FP> (7)
.b0q3E76cUZ3XDR2Jbi4f.lc9PVWeX22uGV+kUkWkEK3.A2G76Er+EAZ3LF76MUU26osc5VG0+67wR688yUF4...1;2048;204;512;181;1
> <ISM> (7)
CN(C)C1=C(Cl)C(=O)c2ccccc2C1=O
> <LIPINSKI_VIOLATIONS> (7)
0;0000
> <NUM_HACCEPTORS> (7)
3
> <NUM_HDONORS> (7)
0
> <NUM_HETEROATOMS> (7)
4
> <NUM_LIPINSKIHACCEPTORS> (7)
3
> <NUM_LIPINSKIHDONORS> (7)
0
> <NUM_RINGS> (7)
2
> <NUM_ROTATABLEBONDS> (7)
1
> <NUM_ROTATABLEBONDS_O> (7)
1
> <SMILES> (7)
CN(C)C1=C(Cl)C(=O)c2ccccc2C1=O
$$$$
RDKit 2D
20 22 0 0 0 0 0 0 0 0999 V2000
3.1500 3.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1700 3.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9100 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9400 5.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2200 4.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7300 4.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9900 5.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4500 4.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4300 4.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1500 3.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8900 2.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9200 2.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2100 3.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2300 2.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0400 1.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4900 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4700 3.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7400 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0200 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7200 1.9900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 17 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 16 2 0
5 6 1 0
6 7 2 0
6 8 1 0
8 13 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 1 0
14 15 2 0
14 16 1 0
16 17 1 0
17 18 1 0
18 19 2 0
18 20 1 0
M CHG 2 18 1 20 -1
M END
> <AMW> (8)
267.2408
> <CLOGP> (8)
1.51
> <CP> (8)
2.795;-57P;4.71
> <CR> (8)
7.097;-0R;4.71
> <DAYLIGHT.FPG> (8)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (8)
2.795
> <FP> (8)
IW6G4UH6YW36i1T.U+c.TcV0.OE0604Au+UVnYE8GE4.MQ.o6.kX0QK.B16c86UCUqok.5e28.U0EMM+.uoV4U..1;2048;183;512;154;1
> <ISM> (8)
Cc1ccc2C(=O)c3ccccc3C(=O)c2c1[N+](=O)[O-]
> <LIPINSKI_VIOLATIONS> (8)
0;0000
> <NUM_HACCEPTORS> (8)
4
> <NUM_HDONORS> (8)
0
> <NUM_HETEROATOMS> (8)
5
> <NUM_LIPINSKIHACCEPTORS> (8)
5
> <NUM_LIPINSKIHDONORS> (8)
0
> <NUM_RINGS> (8)
3
> <NUM_ROTATABLEBONDS> (8)
1
> <NUM_ROTATABLEBONDS_O> (8)
1
> <SMILES> (8)
Cc1ccc2C(=O)c3ccccc3C(=O)c2c1[N+](=O)[O-]
$$$$
RDKit 2D
8 7 0 0 0 0 0 0 0 0999 V2000
1.0000 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5000 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0000 3.2900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0300 3.2900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5100 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0100 3.2900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0300 3.2900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0200 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
2 5 1 0
5 6 2 0
6 7 1 0
5 8 1 0
M END
> <AMW> (9)
116.1198
> <CLOGP> (9)
1.08
> <CP> (9)
-0.542;-59P;4.71
> <CR> (9)
3.329;-0R;4.71
> <DAYLIGHT.FPG> (9)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (9)
-0.542
> <FP> (9)
FO3E3zmealU.2;2048;35;64;29;1
> <ISM> (9)
CC(=NO)C(=NO)C
> <LIPINSKI_VIOLATIONS> (9)
0;0000
> <NUM_HACCEPTORS> (9)
4
> <NUM_HDONORS> (9)
2
> <NUM_HETEROATOMS> (9)
4
> <NUM_LIPINSKIHACCEPTORS> (9)
4
> <NUM_LIPINSKIHDONORS> (9)
2
> <NUM_RINGS> (9)
0
> <NUM_ROTATABLEBONDS> (9)
1
> <NUM_ROTATABLEBONDS_O> (9)
1
> <SMILES> (9)
CC(=NO)C(=NO)C
$$$$
RDKit 2D
19 21 0 0 0 0 0 0 0 0999 V2000
1.0300 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7500 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4900 3.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5100 3.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2000 2.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0600 1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2500 4.4600 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-0.7300 4.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9700 5.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9500 5.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6700 5.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4100 4.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4400 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9800 5.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9500 4.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6700 5.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4100 6.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4400 6.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7200 6.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 6 2 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
4 7 1 0
7 8 1 0
8 13 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
7 14 1 0
14 19 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
M END
> <AMW> (10)
262.29086
> <CLOGP> (10)
5.02
> <CP> (10)
5.685;-0P;4.71
> <CR> (10)
8.657;-0R;4.71
> <DAYLIGHT.FPG> (10)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (10)
5.685
> <FP> (10)
cKoTg2AOhz2.2;2048;46;64;33;1
> <ISM> (10)
c1ccc(cc1)P(c2ccccc2)c3ccccc3
> <LIPINSKI_VIOLATIONS> (10)
1;0001
> <NUM_HACCEPTORS> (10)
0
> <NUM_HDONORS> (10)
0
> <NUM_HETEROATOMS> (10)
1
> <NUM_LIPINSKIHACCEPTORS> (10)
0
> <NUM_LIPINSKIHDONORS> (10)
0
> <NUM_RINGS> (10)
3
> <NUM_ROTATABLEBONDS> (10)
3
> <NUM_ROTATABLEBONDS_O> (10)
3
> <P1> (10)
5.69
> <SMILES> (10)
c1ccc(cc1)P(c2ccccc2)c3ccccc3
$$$$
RDKit 2D
16 16 0 0 0 0 0 0 0 0999 V2000
-3.0500 3.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0300 3.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0300 4.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0400 2.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0000 3.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5000 4.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5000 4.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0100 5.0200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0000 3.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5000 2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5100 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0300 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0300 3.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0200 2.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0300 4.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0500 3.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
2 5 1 0
5 11 2 0
5 6 1 0
6 7 2 0
7 8 1 0
7 9 1 0
9 10 2 0
10 11 1 0
11 12 1 0
9 13 1 0
13 14 1 0
13 15 1 0
13 16 1 0
M END
> <AMW> (11)
222.32748
> <CLOGP> (11)
4.85
> <CP> (11)
4.260;-0P;4.71
> <CR> (11)
6.705;-0R;4.71
> <DAYLIGHT.FPG> (11)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (11)
4.260
> <FP> (11)
.OLrA4+G6p7ZmQSt5.BBik..1;2048;73;128;58;1
> <ISM> (11)
CC(C)(C)c1cc(O)c(cc1O)C(C)(C)C
> <LIPINSKI_VIOLATIONS> (11)
0;0000
> <NUM_HACCEPTORS> (11)
2
> <NUM_HDONORS> (11)
2
> <NUM_HETEROATOMS> (11)
2
> <NUM_LIPINSKIHACCEPTORS> (11)
2
> <NUM_LIPINSKIHDONORS> (11)
2
> <NUM_RINGS> (11)
1
> <NUM_ROTATABLEBONDS> (11)
0
> <NUM_ROTATABLEBONDS_O> (11)
2
> <SMILES> (11)
CC(C)(C)c1cc(O)c(cc1O)C(C)(C)C
$$$$
RDKit 2D
13 14 0 0 0 0 0 0 0 0999 V2000
-2.7400 2.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7700 3.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9600 2.5600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1400 3.1600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4500 4.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3500 5.1400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4600 4.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8300 2.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0100 1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9800 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7400 2.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5400 3.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5800 3.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 7 1 0
2 3 2 0
3 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
4 8 1 0
8 13 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
M END
> <AMW> (12)
174.20228
> <CLOGP> (12)
2.56
> <CP> (12)
1.330;-41P;4.71
> <CR> (12)
5.114;-0R;4.71
> <DAYLIGHT.FPG> (12)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (12)
1.330
> <FP> (12)
+8A04..EYl+QoF2.G82AOEFG0GcY6Ea3UHdXo.InaG3.+A6K.k0e.8J2h+EF43UEZIJEKaom0+U.f+66JsX1S...1;2048;182;512;158;1
> <ISM> (12)
CC1=NN(C(=O)C1)c2ccccc2
> <LIPINSKI_VIOLATIONS> (12)
0;0000
> <NUM_HACCEPTORS> (12)
2
> <NUM_HDONORS> (12)
0
> <NUM_HETEROATOMS> (12)
3
> <NUM_LIPINSKIHACCEPTORS> (12)
3
> <NUM_LIPINSKIHDONORS> (12)
0
> <NUM_RINGS> (12)
2
> <NUM_ROTATABLEBONDS> (12)
1
> <NUM_ROTATABLEBONDS_O> (12)
1
> <SMILES> (12)
CC1=NN(C(=O)C1)c2ccccc2
$$$$
RDKit 2D
12 13 0 0 0 0 0 0 0 0999 V2000
1.8500 4.4700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5900 3.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3200 2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0600 1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0900 1.5300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3500 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6200 1.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3400 2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3200 2.4400 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.0700 3.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0900 3.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6200 3.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 12 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 12 1 0
6 7 1 0
7 8 2 0
8 9 1 0
8 10 1 0
10 11 2 0
11 12 1 0
M END
> <AMW> (13)
178.62076
> <CLOGP> (13)
1.87
> <CP> (13)
2.507;-0P;4.71
> <CR> (13)
5.026;-0R;4.71
> <DAYLIGHT.FPG> (13)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (13)
2.507
> <FP> (13)
29t05r70jU++A7E3b2saO3Vb.KFk6kKXG2Vqkk.w.n2.2;2048;115;256;95;1
> <ISM> (13)
Nc1ccnc2cc(Cl)ccc12
> <LIPINSKI_VIOLATIONS> (13)
0;0000
> <NUM_HACCEPTORS> (13)
2
> <NUM_HDONORS> (13)
1
> <NUM_HETEROATOMS> (13)
3
> <NUM_LIPINSKIHACCEPTORS> (13)
2
> <NUM_LIPINSKIHDONORS> (13)
2
> <NUM_RINGS> (13)
2
> <NUM_ROTATABLEBONDS> (13)
0
> <NUM_ROTATABLEBONDS_O> (13)
0
> <SMILES> (13)
Nc1ccnc2cc(Cl)ccc12
$$$$
RDKit 2D
12 12 0 0 0 0 0 0 0 0999 V2000
-3.5200 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8000 2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8200 3.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1000 2.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1200 2.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5800 2.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2700 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2500 1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5200 2.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8100 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8400 3.2400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 12 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
M END
> <AMW> (14)
169.31036
> <CLOGP> (14)
4.06
> <CP> (14)
4.099;-0P;4.71
> <CR> (14)
5.470;-0R;4.71
> <DAYLIGHT.FPG> (14)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (14)
4.099
> <FP> (14)
..U+4CEv0VDxcVBAF2KM0...1;2048;61;128;43;1
> <ISM> (14)
CCCCCCC1CCCCN1
> <LIPINSKI_VIOLATIONS> (14)
0;0000
> <NUM_HACCEPTORS> (14)
1
> <NUM_HDONORS> (14)
1
> <NUM_HETEROATOMS> (14)
1
> <NUM_LIPINSKIHACCEPTORS> (14)
1
> <NUM_LIPINSKIHDONORS> (14)
1
> <NUM_RINGS> (14)
1
> <NUM_ROTATABLEBONDS> (14)
5
> <NUM_ROTATABLEBONDS_O> (14)
5
> <SMILES> (14)
CCCCCCC1CCCCN1
$$$$
RDKit 2D
16 18 0 0 0 0 0 0 0 0999 V2000
0.2100 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5100 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2400 3.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6900 3.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4100 2.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3900 3.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6600 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9500 4.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9800 4.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2700 5.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7000 4.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4200 5.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4000 5.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6600 4.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9300 3.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9600 3.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 16 2 0
3 4 1 0
4 9 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 1 0
10 11 2 0
11 16 1 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
M END
> <AMW> (15)
206.2438
> <CLOGP> (15)
4.06
> <CP> (15)
3.843;-0P;4.71
> <CR> (15)
6.564;-0R;4.71
> <DAYLIGHT.FPG> (15)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (15)
3.843
> <FP> (15)
05JHA3+37k4dWPSE1U63CE..1;2048;55;128;47;1
> <ISM> (15)
O=Cc1c2ccccc2cc3ccccc13
> <LIPINSKI_VIOLATIONS> (15)
0;0000
> <NUM_HACCEPTORS> (15)
1
> <NUM_HDONORS> (15)
0
> <NUM_HETEROATOMS> (15)
1
> <NUM_LIPINSKIHACCEPTORS> (15)
1
> <NUM_LIPINSKIHDONORS> (15)
0
> <NUM_RINGS> (15)
3
> <NUM_ROTATABLEBONDS> (15)
1
> <NUM_ROTATABLEBONDS_O> (15)
1
> <P1> (15)
3.77
> <SMILES> (15)
O=Cc1c2ccccc2cc3ccccc13
$$$$
RDKit 2D
8 8 0 0 0 0 0 0 0 0999 V2000
0.0600 1.5300 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.5400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8100 3.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7900 2.8900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4400 4.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5700 4.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8400 3.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7900 2.7200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 7 1 0
2 3 1 0
3 4 2 0
3 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
M END
> <AMW> (16)
177.9853
> <CLOGP> (16)
-1.19
> <CP> (16)
-0.130;-59P;4.71
> <CR> (16)
3.072;-42R;4.71
> <DAYLIGHT.FPG> (16)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (16)
-0.130
> <FP> (16)
0.1Fg2.+FU1xV72F.w.g0V.W3UdVRUmE0L83E1u0gEU.2;2048;84;256;78;1
> <ISM> (16)
BrN1C(=O)CCC1=O
> <LIPINSKI_VIOLATIONS> (16)
0;0000
> <NUM_HACCEPTORS> (16)
2
> <NUM_HDONORS> (16)
0
> <NUM_HETEROATOMS> (16)
4
> <NUM_LIPINSKIHACCEPTORS> (16)
3
> <NUM_LIPINSKIHDONORS> (16)
0
> <NUM_RINGS> (16)
1
> <NUM_ROTATABLEBONDS> (16)
0
> <NUM_ROTATABLEBONDS_O> (16)
0
> <SMILES> (16)
BrN1C(=O)CCC1=O
$$$$
RDKit 2D
23 23 0 0 0 0 0 0 0 0999 V2000
-7.4700 2.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5900 3.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7100 2.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8300 3.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9500 2.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0700 3.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1900 2.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3100 3.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4300 2.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4500 3.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3300 2.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2100 3.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0900 2.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9700 3.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8500 2.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7300 3.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7300 4.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6000 4.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6000 5.5800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4700 4.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4600 3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5800 2.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5700 1.5300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 22 2 0
16 17 1 0
17 18 2 0
18 19 1 0
18 20 1 0
20 21 2 0
21 22 1 0
22 23 1 0
M END
> <AMW> (17)
319.53092
> <CLOGP> (17)
7.67
> <CP> (17)
8.103;-51P;4.71
> <CR> (17)
10.167;-0R;4.71
> <DAYLIGHT.FPG> (17)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (17)
8.103
> <FP> (17)
00P050+EAZR5VJElG.dMuEI5BH1V6W5E6Abns.EF3FY.2;2048;106;256;91;1
> <ISM> (17)
CCCCCCCCCCCCCCCc1cc(O)ccc1N
> <LIPINSKI_VIOLATIONS> (17)
1;0001
> <NUM_HACCEPTORS> (17)
2
> <NUM_HDONORS> (17)
2
> <NUM_HETEROATOMS> (17)
2
> <NUM_LIPINSKIHACCEPTORS> (17)
2
> <NUM_LIPINSKIHDONORS> (17)
3
> <NUM_RINGS> (17)
1
> <NUM_ROTATABLEBONDS> (17)
14
> <NUM_ROTATABLEBONDS_O> (17)
14
> <SMILES> (17)
CCCCCCCCCCCCCCCc1cc(O)ccc1N
$$$$
RDKit 2D
28 31 0 0 0 0 0 0 0 0999 V2000
-0.2600 4.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2300 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2500 3.2900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7500 4.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2500 5.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7600 5.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7800 5.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2800 5.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7700 4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2700 3.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7400 2.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2600 1.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2600 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7800 2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2800 3.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2700 4.1700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7700 5.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2500 5.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7500 6.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7700 6.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2800 5.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7800 5.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2900 4.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2600 4.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7800 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2800 2.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2800 2.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7800 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 9 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 15 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
1 16 1 0
16 17 1 0
17 22 1 0
17 18 2 0
18 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
22 23 1 0
23 28 1 0
23 24 2 0
24 25 1 0
25 26 2 0
26 27 1 0
27 28 2 0
M END
> <AMW> (18)
366.45948
> <CLOGP> (18)
7.33
> <CP> (18)
6.484;-0P;4.71
> <CR> (18)
11.456;-0R;4.71
> <DAYLIGHT.FPG> (18)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (18)
6.484
> <FP> (18)
20D0A.GpRY5+WEEF06cUM2IZ3P+.EW3E62UHsbEB+HY.2;2048;99;256;80;1
> <ISM> (18)
C(COc1ccccc1c2ccccc2)Oc3ccccc3c4ccccc4
> <LIPINSKI_VIOLATIONS> (18)
1;0001
> <NUM_HACCEPTORS> (18)
2
> <NUM_HDONORS> (18)
0
> <NUM_HETEROATOMS> (18)
2
> <NUM_LIPINSKIHACCEPTORS> (18)
2
> <NUM_LIPINSKIHDONORS> (18)
0
> <NUM_RINGS> (18)
4
> <NUM_ROTATABLEBONDS> (18)
7
> <NUM_ROTATABLEBONDS_O> (18)
7
> <SMILES> (18)
C(COc1ccccc1c2ccccc2)Oc3ccccc3c4ccccc4
$$$$
RDKit 2D
7 6 0 0 0 0 0 0 0 0999 V2000
2.6400 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7600 2.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8800 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8800 1.5300 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.7600 2.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6400 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
M END
> <AMW> (19)
118.24316
> <CLOGP> (19)
2.88
> <CP> (19)
2.958;-0P;4.71
> <CR> (19)
3.766;-0R;4.71
> <DAYLIGHT.FPG> (19)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (19)
2.958
> <FP> (19)
FMO8.2EH4Fw.2;2048;29;64;22;1
> <ISM> (19)
CCCCSCC
> <LIPINSKI_VIOLATIONS> (19)
0;0000
> <NUM_HACCEPTORS> (19)
1
> <NUM_HDONORS> (19)
0
> <NUM_HETEROATOMS> (19)
1
> <NUM_LIPINSKIHACCEPTORS> (19)
0
> <NUM_LIPINSKIHDONORS> (19)
0
> <NUM_RINGS> (19)
0
> <NUM_ROTATABLEBONDS> (19)
4
> <NUM_ROTATABLEBONDS_O> (19)
4
> <SMILES> (19)
CCCCSCC
$$$$
RDKit 2D
15 16 0 0 0 0 0 0 0 0999 V2000
3.1500 2.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1700 3.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9100 4.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4600 2.4500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4700 2.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2200 3.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 3.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4800 3.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4300 3.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6900 4.4700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1500 2.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8900 1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9200 1.5300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2100 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2200 1.9900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 15 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 14 2 0
8 9 1 0
9 10 1 0
9 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 1 0
M END
> <AMW> (20)
203.20048
> <CLOGP> (20)
0.30
> <CP> (20)
1.539;-0P;4.71
> <CR> (20)
5.439;-0R;4.71
> <DAYLIGHT.FPG> (20)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (20)
1.539
> <FP> (20)
2PcG0kEEAo3+Z+Z.3A22C2Z0.G+EckLU.GZkeEKbVWJ.+A+R7.6e0.2Gb+q900.U3..I2CEG0j3BSU6W3Uxn5...1;2048;184;512;159;1
> <ISM> (20)
CC(=O)Nc1ccc2c(O)ccnc2n1
> <LIPINSKI_VIOLATIONS> (20)
0;0000
> <NUM_HACCEPTORS> (20)
4
> <NUM_HDONORS> (20)
2
> <NUM_HETEROATOMS> (20)
5
> <NUM_LIPINSKIHACCEPTORS> (20)
5
> <NUM_LIPINSKIHDONORS> (20)
2
> <NUM_RINGS> (20)
2
> <NUM_ROTATABLEBONDS> (20)
1
> <NUM_ROTATABLEBONDS_O> (20)
2
> <SMILES> (20)
CC(=O)Nc1ccc2c(O)ccnc2n1
$$$$
RDKit 2D
13 14 0 0 0 0 0 0 0 0999 V2000
0.8700 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8800 2.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7500 3.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7500 4.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6200 4.5400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8700 4.5400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 4.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8800 4.5300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7500 4.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6200 4.5300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7500 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8700 2.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 13 2 0
2 3 1 0
3 4 2 0
4 5 1 0
4 6 1 0
6 7 2 0
7 13 1 0
7 8 1 0
8 9 2 0
9 10 1 0
9 11 1 0
11 12 2 0
12 13 1 0
M END
> <AMW> (21)
175.19008
> <CLOGP> (21)
1.66
> <CP> (21)
1.883;-0P;4.71
> <CR> (21)
4.940;-0R;4.71
> <DAYLIGHT.FPG> (21)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (21)
1.883
> <FP> (21)
I9fm5m2GCYY+ZVFRrYsUC3p0ZH1m60TdO4jnelyjBnY.2;2048;158;256;121;1
> <ISM> (21)
Cc1cc(O)nc2nc(N)ccc12
> <LIPINSKI_VIOLATIONS> (21)
0;0000
> <NUM_HACCEPTORS> (21)
4
> <NUM_HDONORS> (21)
2
> <NUM_HETEROATOMS> (21)
4
> <NUM_LIPINSKIHACCEPTORS> (21)
4
> <NUM_LIPINSKIHDONORS> (21)
3
> <NUM_RINGS> (21)
2
> <NUM_ROTATABLEBONDS> (21)
0
> <NUM_ROTATABLEBONDS_O> (21)
0
> <SMILES> (21)
Cc1cc(O)nc2nc(N)ccc12
$$$$
RDKit 2D
17 18 0 0 0 0 0 0 0 0999 V2000
-3.8100 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3000 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2900 2.4100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7700 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2900 4.1700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2600 4.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 4.1600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2500 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2800 3.2900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7900 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8100 2.4100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2800 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2500 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2500 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7700 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 16 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 15 2 0
9 10 1 0
10 11 2 0
11 12 1 0
11 13 1 0
13 14 2 0
14 15 1 0
15 16 1 0
16 17 1 0
M END
> <AMW> (22)
233.22676
> <CLOGP> (22)
1.94
> <CP> (22)
2.318;-0P;4.71
> <CR> (22)
6.056;-0R;4.71
> <DAYLIGHT.FPG> (22)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (22)
2.318
> <FP> (22)
3PcqCmFEAY3Fj1JET2A+CYb4.PVEA0L6e0ZpeEGa+U3+.g2xsVQe5E2G5+qO01.U3.WK2C.06f3dGs6u4Uwn4...1;2048;217;512;187;1
> <ISM> (22)
CCOC(=O)c1cnc2nc(N)ccc2c1O
> <LIPINSKI_VIOLATIONS> (22)
0;0000
> <NUM_HACCEPTORS> (22)
6
> <NUM_HDONORS> (22)
2
> <NUM_HETEROATOMS> (22)
6
> <NUM_LIPINSKIHACCEPTORS> (22)
6
> <NUM_LIPINSKIHDONORS> (22)
3
> <NUM_RINGS> (22)
2
> <NUM_ROTATABLEBONDS> (22)
2
> <NUM_ROTATABLEBONDS_O> (22)
3
> <SMILES> (22)
CCOC(=O)c1cnc2nc(N)ccc2c1O
$$$$
RDKit 2D
15 16 0 0 0 0 0 0 0 0999 V2000
-3.5100 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7900 2.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0500 3.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3400 3.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3700 3.6700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1100 2.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1300 2.4200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5900 3.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5700 2.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8100 1.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7900 1.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5100 2.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2500 3.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2800 3.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8300 1.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 15 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 14 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
6 15 1 0
M END
> <AMW> (23)
196.25176
> <CLOGP> (23)
2.56
> <CP> (23)
2.401;-0P;4.71
> <CR> (23)
6.108;-0R;4.71
> <DAYLIGHT.FPG> (23)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (23)
2.401
> <FP> (23)
q9c15u35wlY5Y+MYbAscC3B53GNq8GKVM2a1XpKi2lY.2;2048;140;256;112;1
> <ISM> (23)
Cc1ccnc(N=Cc2ccccc2)c1
> <LIPINSKI_VIOLATIONS> (23)
0;0000
> <NUM_HACCEPTORS> (23)
2
> <NUM_HDONORS> (23)
0
> <NUM_HETEROATOMS> (23)
2
> <NUM_LIPINSKIHACCEPTORS> (23)
2
> <NUM_LIPINSKIHDONORS> (23)
0
> <NUM_RINGS> (23)
2
> <NUM_ROTATABLEBONDS> (23)
2
> <NUM_ROTATABLEBONDS_O> (23)
2
> <SMILES> (23)
Cc1ccnc(N=Cc2ccccc2)c1
$$$$
RDKit 2D
11 11 0 0 0 0 0 0 0 0999 V2000
1.8200 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3200 2.4100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1900 2.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4400 1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8100 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1900 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6800 4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6800 4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1900 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7000 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6900 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
2 5 1 0
5 6 1 0
6 11 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
M CHG 1 2 1
M END
> <AMW> (24)
150.24378
> <CLOGP> (24)
-2.47
> <CP> (24)
-2.438;-57P;4.71
> <CR> (24)
5.001;-0R;4.71
> <DAYLIGHT.FPG> (24)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (24)
-2.438
> <FP> (24)
09I9A4+W8s0VXNS.128+CE..1;2048;54;128;44;1
> <ISM> (24)
C[N+](C)(C)Cc1ccccc1
> <LIPINSKI_VIOLATIONS> (24)
0;0000
> <NUM_HACCEPTORS> (24)
0
> <NUM_HDONORS> (24)
0
> <NUM_HETEROATOMS> (24)
1
> <NUM_LIPINSKIHACCEPTORS> (24)
1
> <NUM_LIPINSKIHDONORS> (24)
0
> <NUM_RINGS> (24)
1
> <NUM_ROTATABLEBONDS> (24)
2
> <NUM_ROTATABLEBONDS_O> (24)
2
> <SMILES> (24)
C[N+](C)(C)Cc1ccccc1
$$$$
RDKit 2D
12 12 0 0 0 0 0 0 0 0999 V2000
1.8200 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3200 2.4100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1900 2.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4400 1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8100 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3400 4.1700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1900 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6800 4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6800 4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1900 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7000 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6900 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
2 5 1 0
5 6 2 0
5 7 1 0
7 12 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
M CHG 1 2 1
M END
> <AMW> (25)
164.2273
> <CLOGP> (25)
-3.49
> <CP> (25)
2.370;-59P;4.71
> <CR> (25)
5.037;-0R;4.71
> <DAYLIGHT.FPG> (25)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (25)
2.370
> <FP> (25)
0DJPA4+a8s4dnPSE5Y8+SE..1;2048;72;128;56;1
> <ISM> (25)
C[N+](C)(C)C(=O)c1ccccc1
> <LIPINSKI_VIOLATIONS> (25)
0;0000
> <NUM_HACCEPTORS> (25)
1
> <NUM_HDONORS> (25)
0
> <NUM_HETEROATOMS> (25)
2
> <NUM_LIPINSKIHACCEPTORS> (25)
2
> <NUM_LIPINSKIHDONORS> (25)
0
> <NUM_RINGS> (25)
1
> <NUM_ROTATABLEBONDS> (25)
1
> <NUM_ROTATABLEBONDS_O> (25)
2
> <SMILES> (25)
C[N+](C)(C)C(=O)c1ccccc1
$$$$
RDKit 2D
22 24 0 0 0 0 0 0 0 0999 V2000
0.2000 1.5300 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
0.4600 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2600 3.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 4.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9800 3.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6700 4.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6500 4.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9200 3.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2100 2.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2400 2.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9800 4.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2200 3.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2000 3.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9200 3.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6600 4.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6900 5.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2600 5.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4700 5.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2100 6.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7700 7.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4900 6.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2300 5.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 10 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
4 11 1 0
11 16 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
4 17 1 0
17 22 1 0
17 18 2 0
18 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
M END
> <AMW> (26)
398.28636
> <CLOGP> (26)
7.07
> <CP> (26)
6.818;-0P;4.71
> <CR> (26)
10.409;-0R;4.71
> <DAYLIGHT.FPG> (26)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (26)
6.818
> <FP> (26)
G0LXA4786lHZWQTWv+gdCk..1;2048;78;128;57;1
> <ISM> (26)
ICCC(c1ccccc1)(c2ccccc2)c3ccccc3
> <LIPINSKI_VIOLATIONS> (26)
1;0001
> <NUM_HACCEPTORS> (26)
0
> <NUM_HDONORS> (26)
0
> <NUM_HETEROATOMS> (26)
1
> <NUM_LIPINSKIHACCEPTORS> (26)
0
> <NUM_LIPINSKIHDONORS> (26)
0
> <NUM_RINGS> (26)
3
> <NUM_ROTATABLEBONDS> (26)
5
> <NUM_ROTATABLEBONDS_O> (26)
5
> <SMILES> (26)
ICCC(c1ccccc1)(c2ccccc2)c3ccccc3
$$$$
RDKit 2D
14 14 0 0 0 0 0 0 0 0999 V2000
-2.9000 3.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8900 3.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3800 4.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3700 4.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3600 5.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1100 3.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9900 3.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8800 3.4100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3900 4.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8700 2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9000 3.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3900 2.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3900 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3900 2.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 14 2 0
2 3 1 0
3 4 2 0
4 5 1 0
4 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
8 10 1 0
8 11 1 0
6 12 2 0
12 13 1 0
12 14 1 0
M CHG 1 8 1
M END
> <AMW> (27)
192.32442
> <CLOGP> (27)
-0.83
> <CP> (27)
-1.041;-57P;4.71
> <CR> (27)
6.393;-0R;4.71
> <DAYLIGHT.FPG> (27)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (27)
-1.041
> <FP> (27)
09I9A5+W8s0lXNS6X28FCE..1;2048;63;128;49;1
> <ISM> (27)
Cc1cc(C)c(C[N+](C)(C)C)c(C)c1
> <LIPINSKI_VIOLATIONS> (27)
0;0000
> <NUM_HACCEPTORS> (27)
0
> <NUM_HDONORS> (27)
0
> <NUM_HETEROATOMS> (27)
1
> <NUM_LIPINSKIHACCEPTORS> (27)
1
> <NUM_LIPINSKIHDONORS> (27)
0
> <NUM_RINGS> (27)
1
> <NUM_ROTATABLEBONDS> (27)
2
> <NUM_ROTATABLEBONDS_O> (27)
2
> <SMILES> (27)
Cc1cc(C)c(C[N+](C)(C)C)c(C)c1
$$$$
RDKit 2D
16 16 0 0 0 0 0 0 0 0999 V2000
-2.3100 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3300 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0700 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6000 3.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5800 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3000 3.0200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8400 4.7300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3400 2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3400 2.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3300 2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6000 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8800 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0900 3.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5800 3.5400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8400 4.5200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3000 2.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
2 8 1 0
8 13 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
11 14 1 0
14 15 2 0
14 16 1 0
M CHG 2 14 1 16 -1
M END
> <AMW> (28)
225.20108
> <CLOGP> (28)
-1.18
> <CP> (28)
0.765;-57P;4.71
> <CR> (28)
5.497;-0R;4.71
> <DAYLIGHT.FPG> (28)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (28)
0.765
> <FP> (28)
U4BaD0V7AcF3VJIl5GhsS7VzAGFX6W4EMhbXpkOmQRY.2;2048;134;256;111;1
> <ISM> (28)
CC(O)(CC(=O)O)c1ccc(cc1)[N+](=O)[O-]
> <LIPINSKI_VIOLATIONS> (28)
0;0000
> <NUM_HACCEPTORS> (28)
4
> <NUM_HDONORS> (28)
2
> <NUM_HETEROATOMS> (28)
6
> <NUM_LIPINSKIHACCEPTORS> (28)
6
> <NUM_LIPINSKIHDONORS> (28)
2
> <NUM_RINGS> (28)
1
> <NUM_ROTATABLEBONDS> (28)
4
> <NUM_ROTATABLEBONDS_O> (28)
4
> <SMILES> (28)
CC(O)(CC(=O)O)c1ccc(cc1)[N+](=O)[O-]
$$$$
RDKit 2D
16 17 0 0 0 0 0 0 0 0999 V2000
-3.4900 1.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6200 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7600 1.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8800 2.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8800 3.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7500 3.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6200 3.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 3.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 4.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8800 3.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8600 2.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7400 1.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6200 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4900 1.5300 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.6200 3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7500 3.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 7 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
5 8 1 0
8 9 2 0
8 10 1 0
10 16 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
13 15 1 0
15 16 2 0
M END
> <AMW> (29)
230.69344
> <CLOGP> (29)
4.34
> <CP> (29)
4.468;-0P;4.71
> <CR> (29)
6.655;-0R;4.71
> <DAYLIGHT.FPG> (29)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (29)
4.468
> <FP> (29)
E4LHh2dC6o5ffOTMXVgfCk..1;2048;82;128;63;1
> <ISM> (29)
Cc1ccc(cc1)C(=O)c2ccc(Cl)cc2
> <LIPINSKI_VIOLATIONS> (29)
0;0000
> <NUM_HACCEPTORS> (29)
1
> <NUM_HDONORS> (29)
0
> <NUM_HETEROATOMS> (29)
2
> <NUM_LIPINSKIHACCEPTORS> (29)
1
> <NUM_LIPINSKIHDONORS> (29)
0
> <NUM_RINGS> (29)
2
> <NUM_ROTATABLEBONDS> (29)
2
> <NUM_ROTATABLEBONDS_O> (29)
2
> <SMILES> (29)
Cc1ccc(cc1)C(=O)c2ccc(Cl)cc2
$$$$
RDKit 2D
10 10 0 0 0 0 0 0 0 0999 V2000
-2.8000 2.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8200 2.7200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1200 2.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5700 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5500 1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8200 2.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8000 3.0400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1100 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1400 3.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 10 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 1 0
7 9 2 0
9 10 1 0
M END
> <AMW> (30)
137.13812
> <CLOGP> (30)
1.39
> <CP> (30)
1.098;-0P;4.71
> <CR> (30)
3.954;-0R;4.71
> <DAYLIGHT.FPG> (30)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (30)
1.098
> <FP> (30)
2GLLB4Fwso.VmRSqL6AfDE..1;2048;73;128;61;1
> <ISM> (30)
ON=Cc1ccc(O)cc1
> <LIPINSKI_VIOLATIONS> (30)
0;0000
> <NUM_HACCEPTORS> (30)
3
> <NUM_HDONORS> (30)
2
> <NUM_HETEROATOMS> (30)
3
> <NUM_LIPINSKIHACCEPTORS> (30)
3
> <NUM_LIPINSKIHDONORS> (30)
2
> <NUM_RINGS> (30)
1
> <NUM_ROTATABLEBONDS> (30)
1
> <NUM_ROTATABLEBONDS_O> (30)
1
> <SMILES> (30)
ON=Cc1ccc(O)cc1
$$$$
RDKit 2D
10 10 0 0 0 0 0 0 0 0999 V2000
-2.0200 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0100 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5100 4.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5000 4.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0100 5.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0000 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0200 3.2800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4900 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9900 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5200 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 10 2 0
2 3 1 0
3 4 2 0
4 5 1 0
4 6 1 0
6 7 1 0
6 8 2 0
8 9 1 0
8 10 1 0
M END
> <AMW> (31)
135.20896
> <CLOGP> (31)
2.72
> <CP> (31)
2.312;-0P;4.71
> <CR> (31)
4.449;-0R;4.71
> <DAYLIGHT.FPG> (31)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (31)
2.312
> <FP> (31)
.0S1D4+UAs.UXPS.X.c+SE..1;2048;52;128;43;1
> <ISM> (31)
Cc1cc(C)c(N)c(C)c1
> <LIPINSKI_VIOLATIONS> (31)
0;0000
> <NUM_HACCEPTORS> (31)
1
> <NUM_HDONORS> (31)
1
> <NUM_HETEROATOMS> (31)
1
> <NUM_LIPINSKIHACCEPTORS> (31)
1
> <NUM_LIPINSKIHDONORS> (31)
2
> <NUM_RINGS> (31)
1
> <NUM_ROTATABLEBONDS> (31)
0
> <NUM_ROTATABLEBONDS_O> (31)
0
> <SMILES> (31)
Cc1cc(C)c(N)c(C)c1
$$$$
RDKit 2D
18 19 0 0 0 0 0 0 0 0999 V2000
-3.9300 2.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0600 3.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2000 2.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3300 3.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3200 4.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1800 4.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0600 4.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4400 4.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4400 5.6100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4400 4.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4100 3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2900 2.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1700 3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1800 4.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3200 4.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0600 2.5400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0500 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9300 3.0400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 7 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
5 8 1 0
8 9 2 0
8 10 1 0
10 15 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
13 16 1 0
16 17 2 0
16 18 1 0
M CHG 2 16 1 18 -1
M END
> <AMW> (32)
241.24628
> <CLOGP> (32)
1.31
> <CP> (32)
3.584;-57P;4.71
> <CR> (32)
6.775;-0R;4.71
> <DAYLIGHT.FPG> (32)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (32)
3.584
> <FP> (32)
E4DG5.+QAU53V1IE10c.Sc+D2OHe604EeZafXUMfOFg.2;2048;112;256;93;1
> <ISM> (32)
Cc1ccc(cc1)C(=O)c2ccc(cc2)[N+](=O)[O-]
> <LIPINSKI_VIOLATIONS> (32)
0;0000
> <NUM_HACCEPTORS> (32)
3
> <NUM_HDONORS> (32)
0
> <NUM_HETEROATOMS> (32)
4
> <NUM_LIPINSKIHACCEPTORS> (32)
4
> <NUM_LIPINSKIHDONORS> (32)
0
> <NUM_RINGS> (32)
2
> <NUM_ROTATABLEBONDS> (32)
3
> <NUM_ROTATABLEBONDS_O> (32)
3
> <SMILES> (32)
Cc1ccc(cc1)C(=O)c2ccc(cc2)[N+](=O)[O-]
$$$$
RDKit 2D
15 16 0 0 0 0 0 0 0 0999 V2000
-1.2400 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2500 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9900 3.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7000 4.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4100 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3900 4.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6600 3.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9600 2.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7300 2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4100 2.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3900 2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6600 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9600 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9900 3.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 9 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
2 10 1 0
10 15 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
M END
> <AMW> (33)
198.26456
> <CLOGP> (33)
3.16
> <CP> (33)
2.851;-0P;4.71
> <CR> (33)
6.280;-0R;4.71
> <DAYLIGHT.FPG> (33)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (33)
2.851
> <FP> (33)
G1znA4796l1VWQSH5.gdCk..1;2048;75;128;57;1
> <ISM> (33)
CC(O)(c1ccccc1)c2ccccc2
> <LIPINSKI_VIOLATIONS> (33)
0;0000
> <NUM_HACCEPTORS> (33)
1
> <NUM_HDONORS> (33)
1
> <NUM_HETEROATOMS> (33)
1
> <NUM_LIPINSKIHACCEPTORS> (33)
1
> <NUM_LIPINSKIHDONORS> (33)
1
> <NUM_RINGS> (33)
2
> <NUM_ROTATABLEBONDS> (33)
2
> <NUM_ROTATABLEBONDS_O> (33)
2
> <SMILES> (33)
CC(O)(c1ccccc1)c2ccccc2
$$$$
RDKit 2D
12 12 0 0 0 0 0 0 0 0999 V2000
-3.0700 2.5700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1800 3.0800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3000 2.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4300 3.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4300 4.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4400 4.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3200 4.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4300 2.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1800 2.5400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1700 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0700 3.0400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 9 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
8 10 1 0
10 11 2 0
10 12 1 0
M CHG 2 10 1 12 -1
M END
> <AMW> (34)
166.13632
> <CLOGP> (34)
-0.52
> <CP> (34)
1.928;-57P;4.71
> <CR> (34)
4.412;-0R;4.71
> <DAYLIGHT.FPG> (34)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (34)
1.928
> <FP> (34)
2aB0b.FAxkU3UFEG01c8S6+D3GFU604.6ZanVZGUNFo.2;2048;101;256;87;1
> <ISM> (34)
ON=Cc1cccc(c1)[N+](=O)[O-]
> <LIPINSKI_VIOLATIONS> (34)
0;0000
> <NUM_HACCEPTORS> (34)
4
> <NUM_HDONORS> (34)
1
> <NUM_HETEROATOMS> (34)
5
> <NUM_LIPINSKIHACCEPTORS> (34)
5
> <NUM_LIPINSKIHDONORS> (34)
1
> <NUM_RINGS> (34)
1
> <NUM_ROTATABLEBONDS> (34)
2
> <NUM_ROTATABLEBONDS_O> (34)
2
> <SMILES> (34)
ON=Cc1cccc(c1)[N+](=O)[O-]
$$$$
RDKit 2D
15 16 0 0 0 0 0 0 0 0999 V2000
1.0100 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4600 3.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1900 4.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2100 4.4500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5000 3.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4700 3.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1800 3.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1600 3.5300 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.9100 2.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9300 2.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2100 2.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4400 2.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7000 1.9600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1600 3.6700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 12 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 12 1 0
6 7 1 0
7 8 2 0
8 9 1 0
8 10 1 0
10 11 2 0
11 12 1 0
3 13 1 0
13 14 2 0
13 15 1 0
M CHG 2 13 1 15 -1
M END
> <AMW> (35)
224.60308
> <CLOGP> (35)
-0.08
> <CP> (35)
3.082;-57P;4.71
> <CR> (35)
5.421;-0R;4.71
> <DAYLIGHT.FPG> (35)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (35)
3.082
> <FP> (35)
39s04l.Q5U+.M7..32E2Q6h0YKNM6UL.M+Votk.oGmAEEw0RMY6e..Kk5+S69W6cJ2oI20.+.8j8GG6G.0o+2...1;2048;172;512;155;1
> <ISM> (35)
Oc1c(cnc2cc(Cl)ccc12)[N+](=O)[O-]
> <LIPINSKI_VIOLATIONS> (35)
0;0000
> <NUM_HACCEPTORS> (35)
4
> <NUM_HDONORS> (35)
1
> <NUM_HETEROATOMS> (35)
6
> <NUM_LIPINSKIHACCEPTORS> (35)
5
> <NUM_LIPINSKIHDONORS> (35)
1
> <NUM_RINGS> (35)
2
> <NUM_ROTATABLEBONDS> (35)
1
> <NUM_ROTATABLEBONDS_O> (35)
1
> <SMILES> (35)
Oc1c(cnc2cc(Cl)ccc12)[N+](=O)[O-]
$$$$
RDKit 2D
13 14 0 0 0 0 0 0 0 0999 V2000
-2.3300 3.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3500 2.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0800 1.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0900 1.5300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6300 2.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6200 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3300 2.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0600 3.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0400 3.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7900 4.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3400 3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6300 3.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8900 4.4500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 12 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 11 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
9 11 1 0
11 12 1 0
12 13 1 0
M END
> <AMW> (36)
191.65984
> <CLOGP> (36)
3.88
> <CP> (36)
3.824;-0P;4.71
> <CR> (36)
5.585;-0R;4.71
> <DAYLIGHT.FPG> (36)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (36)
3.824
> <FP> (36)
29s04rd0DV++g6EJr2Ma8JV3.GFG2mKXO2bLqkIw.nY.2;2048;126;256;101;1
> <ISM> (36)
Cc1cnc2cccc(C)c2c1Cl
> <LIPINSKI_VIOLATIONS> (36)
0;0000
> <NUM_HACCEPTORS> (36)
1
> <NUM_HDONORS> (36)
0
> <NUM_HETEROATOMS> (36)
2
> <NUM_LIPINSKIHACCEPTORS> (36)
1
> <NUM_LIPINSKIHDONORS> (36)
0
> <NUM_RINGS> (36)
2
> <NUM_ROTATABLEBONDS> (36)
0
> <NUM_ROTATABLEBONDS_O> (36)
0
> <SMILES> (36)
Cc1cnc2cccc(C)c2c1Cl
$$$$
RDKit 2D
22 23 0 0 0 0 0 0 0 0999 V2000
-1.2100 5.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1900 5.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3100 5.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8200 5.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3100 6.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5700 4.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4600 4.0400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3400 4.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8400 5.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3500 4.5700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5800 3.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4700 3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4800 2.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6100 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2800 2.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2800 3.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3400 5.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8300 4.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8400 4.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3500 5.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8500 5.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8400 5.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
3 6 1 0
6 7 1 0
7 8 1 0
8 9 2 0
8 10 1 0
6 11 1 0
11 16 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
3 17 1 0
17 22 1 0
17 18 2 0
18 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
M END
> <AMW> (37)
297.39716
> <CLOGP> (37)
5.18
> <CP> (37)
4.937;-0P;4.71
> <CR> (37)
9.004;-0R;4.71
> <DAYLIGHT.FPG> (37)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (37)
4.937
> <FP> (37)
5mhrC07FdVFLWJLrq.AcCc0BCm+WAWgE6Mz5klOGYFY.2;2048;139;256;110;1
> <ISM> (37)
CCC(CC)(C(OC(=O)N)c1ccccc1)c2ccccc2
> <LIPINSKI_VIOLATIONS> (37)
0;0000
> <NUM_HACCEPTORS> (37)
2
> <NUM_HDONORS> (37)
1
> <NUM_HETEROATOMS> (37)
3
> <NUM_LIPINSKIHACCEPTORS> (37)
3
> <NUM_LIPINSKIHDONORS> (37)
2
> <NUM_RINGS> (37)
2
> <NUM_ROTATABLEBONDS> (37)
6
> <NUM_ROTATABLEBONDS_O> (37)
7
> <SMILES> (37)
CCC(CC)(C(OC(=O)N)c1ccccc1)c2ccccc2
$$$$
RDKit 2D
19 20 0 0 0 0 0 0 0 0999 V2000
0.5900 1.9900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1300 2.7100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1300 3.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5900 4.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5700 4.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2600 4.8300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2400 4.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5100 3.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8000 2.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8300 3.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1100 3.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3700 4.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6300 5.9100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8300 3.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5400 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2600 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2400 1.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5100 2.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8000 3.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 1 0
5 10 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
3 11 1 0
11 12 1 0
12 13 3 0
11 14 1 0
14 19 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
M END
> <AMW> (38)
250.30004
> <CLOGP> (38)
3.57
> <CP> (38)
2.989;-42P;4.71
> <CR> (38)
7.565;-0R;4.71
> <DAYLIGHT.FPG> (38)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (38)
2.989
> <FP> (38)
0C304bF6gkF5YpFpK.gM8E.ZAHFY6m2E96bHkUOs2HY.2;2048;110;256;93;1
> <ISM> (38)
ON=C(Cc1ccccc1)C(C#N)c2ccccc2
> <LIPINSKI_VIOLATIONS> (38)
0;0000
> <NUM_HACCEPTORS> (38)
3
> <NUM_HDONORS> (38)
1
> <NUM_HETEROATOMS> (38)
3
> <NUM_LIPINSKIHACCEPTORS> (38)
3
> <NUM_LIPINSKIHDONORS> (38)
1
> <NUM_RINGS> (38)
2
> <NUM_ROTATABLEBONDS> (38)
4
> <NUM_ROTATABLEBONDS_O> (38)
4
> <SMILES> (38)
ON=C(Cc1ccccc1)C(C#N)c2ccccc2
$$$$
RDKit 2D
15 16 0 0 0 0 0 0 0 0999 V2000
-0.1000 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3600 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3600 3.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3400 2.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5800 1.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5600 1.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2800 2.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0200 3.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0500 3.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3400 2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5800 3.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5600 3.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2800 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0200 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0500 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 9 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
2 10 1 0
10 15 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
M END
> <AMW> (39)
198.26456
> <CLOGP> (39)
3.20
> <CP> (39)
2.981;-0P;4.71
> <CR> (39)
6.280;-0R;4.71
> <DAYLIGHT.FPG> (39)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (39)
2.981
> <FP> (39)
.0xnA47ndl+VWRTLbUAVCE..1;2048;73;128;57;1
> <ISM> (39)
OC(Cc1ccccc1)c2ccccc2
> <LIPINSKI_VIOLATIONS> (39)
0;0000
> <NUM_HACCEPTORS> (39)
1
> <NUM_HDONORS> (39)
1
> <NUM_HETEROATOMS> (39)
1
> <NUM_LIPINSKIHACCEPTORS> (39)
1
> <NUM_LIPINSKIHDONORS> (39)
1
> <NUM_RINGS> (39)
2
> <NUM_ROTATABLEBONDS> (39)
3
> <NUM_ROTATABLEBONDS_O> (39)
3
> <SMILES> (39)
OC(Cc1ccccc1)c2ccccc2
$$$$
RDKit 2D
17 18 0 0 0 0 0 0 0 0999 V2000
-4.3800 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4900 1.5900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6200 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7600 1.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8800 2.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8800 3.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 3.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8800 3.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8600 2.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7400 1.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6200 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4900 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3800 2.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6200 3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7500 3.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7500 3.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6200 3.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 17 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 1 0
7 8 1 0
8 15 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 1 0
11 14 1 0
14 15 2 0
6 16 2 0
16 17 1 0
M END
> <AMW> (40)
228.29084
> <CLOGP> (40)
4.18
> <CP> (40)
4.047;-0P;4.71
> <CR> (40)
6.897;-0R;4.71
> <DAYLIGHT.FPG> (40)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (40)
4.047
> <FP> (40)
EGLLA2NN6o1VmwTk1.gdDk..1;2048;73;128;56;1
> <ISM> (40)
COc1ccc(Cc2ccc(OC)cc2)cc1
> <LIPINSKI_VIOLATIONS> (40)
0;0000
> <NUM_HACCEPTORS> (40)
2
> <NUM_HDONORS> (40)
0
> <NUM_HETEROATOMS> (40)
2
> <NUM_LIPINSKIHACCEPTORS> (40)
2
> <NUM_LIPINSKIHDONORS> (40)
0
> <NUM_RINGS> (40)
2
> <NUM_ROTATABLEBONDS> (40)
4
> <NUM_ROTATABLEBONDS_O> (40)
4
> <SMILES> (40)
COc1ccc(Cc2ccc(OC)cc2)cc1
$$$$
RDKit 2D
17 18 0 0 0 0 0 0 0 0999 V2000
1.4900 1.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5100 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2100 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2500 3.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7300 3.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9700 4.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9500 4.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6700 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4100 3.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4400 2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9800 3.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7200 4.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4400 5.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4100 5.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6700 4.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9500 3.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2100 2.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 10 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
4 11 1 0
11 16 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
M END
> <AMW> (41)
225.3336
> <CLOGP> (41)
3.93
> <CP> (41)
3.773;-0P;4.71
> <CR> (41)
7.424;-0R;4.71
> <DAYLIGHT.FPG> (41)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (41)
3.773
> <FP> (41)
G9K9A59e8u1XXNS.12itDk..1;2048;75;128;60;1
> <ISM> (41)
CN(C)C(c1ccccc1)c2ccccc2C
> <LIPINSKI_VIOLATIONS> (41)
0;0000
> <NUM_HACCEPTORS> (41)
1
> <NUM_HDONORS> (41)
0
> <NUM_HETEROATOMS> (41)
1
> <NUM_LIPINSKIHACCEPTORS> (41)
1
> <NUM_LIPINSKIHDONORS> (41)
0
> <NUM_RINGS> (41)
2
> <NUM_ROTATABLEBONDS> (41)
3
> <NUM_ROTATABLEBONDS_O> (41)
3
> <SMILES> (41)
CN(C)C(c1ccccc1)c2ccccc2C
$$$$
RDKit 2D
15 15 0 0 0 0 0 0 0 0999 V2000
-0.8900 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0100 2.0300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0100 3.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8800 3.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8800 4.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7500 5.0500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7500 6.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6300 4.5400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 5.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0100 6.0500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8800 4.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8700 3.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7500 5.0300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7500 6.0400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6300 4.5100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 12 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
6 8 1 0
5 9 1 0
9 10 1 0
9 11 2 0
11 12 1 0
11 13 1 0
13 14 2 0
13 15 1 0
M CHG 4 6 1 8 -1 13 1 15 -1
M END
> <AMW> (42)
213.1498
> <CLOGP> (42)
-3.61
> <CP> (42)
1.812;-57P;4.71
> <CR> (42)
4.897;-0R;4.71
> <DAYLIGHT.FPG> (42)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (42)
1.812
> <FP> (42)
.4DGLUkNAY.3c+EEG0c.QB3j3HFV6+5G.ZUatkEVEFY.2;2048;106;256;84;1
> <ISM> (42)
COc1cc([N+](=O)[O-])c(N)c(c1)[N+](=O)[O-]
> <LIPINSKI_VIOLATIONS> (42)
0;0000
> <NUM_HACCEPTORS> (42)
6
> <NUM_HDONORS> (42)
1
> <NUM_HETEROATOMS> (42)
8
> <NUM_LIPINSKIHACCEPTORS> (42)
8
> <NUM_LIPINSKIHDONORS> (42)
2
> <NUM_RINGS> (42)
1
> <NUM_ROTATABLEBONDS> (42)
3
> <NUM_ROTATABLEBONDS_O> (42)
3
> <SMILES> (42)
COc1cc([N+](=O)[O-])c(N)c(c1)[N+](=O)[O-]
$$$$
RDKit 2D
15 16 0 0 0 0 0 0 0 0999 V2000
0.2000 1.5300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5200 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2600 3.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9800 3.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6900 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4100 5.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3900 5.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6600 4.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9500 3.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7200 3.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4100 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3900 3.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6600 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9500 4.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9800 4.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 3
3 4 1 0
4 9 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
3 10 1 0
10 15 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
M END
> <AMW> (43)
196.25176
> <CLOGP> (43)
3.31
> <CP> (43)
2.790;-0P;4.71
> <CR> (43)
6.528;-0R;4.71
> <DAYLIGHT.FPG> (43)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (43)
2.790
> <FP> (43)
m0K5A47gwm1VWtS.L9idCk..1;2048;70;128;59;1
> <ISM> (43)
NN=C(c1ccccc1)c2ccccc2
> <LIPINSKI_VIOLATIONS> (43)
0;0000
> <NUM_HACCEPTORS> (43)
2
> <NUM_HDONORS> (43)
1
> <NUM_HETEROATOMS> (43)
2
> <NUM_LIPINSKIHACCEPTORS> (43)
2
> <NUM_LIPINSKIHDONORS> (43)
2
> <NUM_RINGS> (43)
2
> <NUM_ROTATABLEBONDS> (43)
2
> <NUM_ROTATABLEBONDS_O> (43)
2
> <P1> (43)
2.79
> <SMILES> (43)
NN=C(c1ccccc1)c2ccccc2
$$$$
RDKit 2D
11 11 0 0 0 0 0 0 0 0999 V2000
-3.1600 2.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4400 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4600 2.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7700 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2100 1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4800 2.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4600 3.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1800 2.3100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1600 2.5700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2300 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2000 3.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 11 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 1 0
7 8 2 0
8 9 1 0
6 10 2 0
10 11 1 0
M END
> <AMW> (44)
151.165
> <CLOGP> (44)
1.95
> <CP> (44)
1.803;-0P;4.71
> <CR> (44)
4.418;-0R;4.71
> <DAYLIGHT.FPG> (44)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (44)
1.803
> <FP> (44)
2OLLB4Fxso.VmRTqL6AfDE..1;2048;82;128;64;1
> <ISM> (44)
COc1ccc(C=NO)cc1
> <LIPINSKI_VIOLATIONS> (44)
0;0000
> <NUM_HACCEPTORS> (44)
3
> <NUM_HDONORS> (44)
1
> <NUM_HETEROATOMS> (44)
3
> <NUM_LIPINSKIHACCEPTORS> (44)
3
> <NUM_LIPINSKIHDONORS> (44)
1
> <NUM_RINGS> (44)
1
> <NUM_ROTATABLEBONDS> (44)
2
> <NUM_ROTATABLEBONDS_O> (44)
2
> <SMILES> (44)
COc1ccc(C=NO)cc1
$$$$
RDKit 2D
27 30 0 0 0 0 0 0 0 0999 V2000
0.0000 4.1900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7300 4.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7100 4.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9500 3.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9200 3.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6400 4.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3800 5.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4100 5.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4600 5.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4000 6.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6700 7.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9600 7.8300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 7.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2600 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9800 4.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7000 5.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9600 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9200 3.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6400 4.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3800 5.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3900 5.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2500 3.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9800 2.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7200 1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7400 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0100 2.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2800 3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 8 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
2 9 1 0
9 14 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
1 15 1 0
15 16 1 0
16 21 1 0
16 17 2 0
17 18 1 0
18 19 2 0
19 20 1 0
20 21 2 0
15 22 1 0
22 27 1 0
22 23 2 0
23 24 1 0
24 25 2 0
25 26 1 0
26 27 2 0
M END
> <AMW> (45)
347.45948
> <CLOGP> (45)
7.12
> <CP> (45)
5.932;-41P;4.71
> <CR> (45)
11.493;-0R;4.71
> <DAYLIGHT.FPG> (45)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (45)
5.932
> <FP> (45)
I1004.+Aws1+l+M.0U668c.3BO1e6Wi.cEa1U7G7eJg.2;2048;90;256;79;1
> <ISM> (45)
N(=C(c1ccccc1)c2ccccc2)C(c3ccccc3)c4ccccc4
> <LIPINSKI_VIOLATIONS> (45)
1;0001
> <NUM_HACCEPTORS> (45)
1
> <NUM_HDONORS> (45)
0
> <NUM_HETEROATOMS> (45)
1
> <NUM_LIPINSKIHACCEPTORS> (45)
1
> <NUM_LIPINSKIHDONORS> (45)
0
> <NUM_RINGS> (45)
4
> <NUM_ROTATABLEBONDS> (45)
5
> <NUM_ROTATABLEBONDS_O> (45)
5
> <SMILES> (45)
N(=C(c1ccccc1)c2ccccc2)C(c3ccccc3)c4ccccc4
$$$$
RDKit 2D
20 22 0 0 0 0 0 0 0 0999 V2000
-0.3500 5.1800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3700 4.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3500 4.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0400 3.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0200 4.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2900 5.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5800 5.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6100 5.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0900 3.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9000 3.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1600 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4400 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5400 1.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8100 2.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3400 4.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6000 3.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5700 3.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2900 4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0200 5.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0400 5.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 8 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
2 9 1 0
9 14 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
1 15 1 0
15 20 1 0
15 16 2 0
16 17 1 0
17 18 2 0
18 19 1 0
19 20 2 0
M END
> <AMW> (46)
257.33484
> <CLOGP> (46)
5.58
> <CP> (46)
5.105;-40P;4.71
> <CR> (46)
8.366;-0R;4.71
> <DAYLIGHT.FPG> (46)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (46)
5.105
> <FP> (46)
K0815.FAwl11U+EU0.c6OU.53G+q8G4U6.aXU+G78Fg.2;2048;92;256;77;1
> <ISM> (46)
N(=C(c1ccccc1)c2ccccc2)c3ccccc3
> <LIPINSKI_VIOLATIONS> (46)
1;0001
> <NUM_HACCEPTORS> (46)
1
> <NUM_HDONORS> (46)
0
> <NUM_HETEROATOMS> (46)
1
> <NUM_LIPINSKIHACCEPTORS> (46)
1
> <NUM_LIPINSKIHDONORS> (46)
0
> <NUM_RINGS> (46)
3
> <NUM_ROTATABLEBONDS> (46)
3
> <NUM_ROTATABLEBONDS_O> (46)
3
> <SMILES> (46)
N(=C(c1ccccc1)c2ccccc2)c3ccccc3
$$$$
RDKit 2D
18 20 0 0 0 0 0 0 0 0999 V2000
0.8100 4.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0900 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8800 4.4600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6000 3.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5800 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3000 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0300 2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0400 2.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3000 2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3400 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0800 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3800 3.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3600 2.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6000 2.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5800 1.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3000 2.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0400 3.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0700 3.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 12 2 0
2 3 1 0
3 4 2 0
4 9 1 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
10 12 1 0
12 13 1 0
13 18 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
M END
> <AMW> (47)
235.28536
> <CLOGP> (47)
3.97
> <CP> (47)
3.903;-0P;4.71
> <CR> (47)
7.294;-0R;4.71
> <DAYLIGHT.FPG> (47)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (47)
3.903
> <FP> (47)
29j0Kr9GTo4Fa.kJbAIYT+p5bPFEGnTVOCbHcpIh7ng.2;2048;169;256;124;1
> <ISM> (47)
Cc1nc2ccccc2c(O)c1c3ccccc3
> <LIPINSKI_VIOLATIONS> (47)
0;0000
> <NUM_HACCEPTORS> (47)
2
> <NUM_HDONORS> (47)
1
> <NUM_HETEROATOMS> (47)
2
> <NUM_LIPINSKIHACCEPTORS> (47)
2
> <NUM_LIPINSKIHDONORS> (47)
1
> <NUM_RINGS> (47)
3
> <NUM_ROTATABLEBONDS> (47)
1
> <NUM_ROTATABLEBONDS_O> (47)
1
> <SMILES> (47)
Cc1nc2ccccc2c(O)c1c3ccccc3
$$$$
RDKit 2D
19 20 0 0 0 0 0 0 0 0999 V2000
-3.5100 4.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6300 4.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7500 4.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8700 4.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 4.5600 0.0000 Cu 0 0 0 0 0 0 0 0 0 0 0 0
0.0100 5.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8600 6.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8500 7.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7300 7.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7400 5.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0100 3.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8600 3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8500 2.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7300 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7400 3.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7500 4.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8800 5.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6300 5.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5100 4.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 10 1 0
3 4 2 0
4 5 1 0
5 17 1 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 1 0
7 10 1 0
5 11 1 0
11 12 2 0
12 13 1 0
13 14 1 0
12 15 1 0
15 16 1 0
16 17 2 0
16 18 1 0
18 19 1 0
M CHG 4 4 1 6 1 11 1 17 1
M END
> <AMW> (48)
319.88816
> <CLOGP> (48)
5.25
> <CP> (48)
2.528;-59P;4.71
> <CR> (48)
6.991;-61R;4.71
> <DAYLIGHT.FPG> (48)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (48)
2.528
> <FP> (48)
pU1lbTcG+VBZdYJGnu9NLU..1;2048;80;128;61;1
> <ISM> (48)
CCC1=[O+][Cu]2([O+]=C(CC)C1)[O+]=C(CC)CC(=[O+]2)CC
> <LIPINSKI_VIOLATIONS> (48)
0;0000
> <NUM_HACCEPTORS> (48)
0
> <NUM_HDONORS> (48)
0
> <NUM_HETEROATOMS> (48)
5
> <NUM_LIPINSKIHACCEPTORS> (48)
4
> <NUM_LIPINSKIHDONORS> (48)
0
> <NUM_RINGS> (48)
2
> <NUM_ROTATABLEBONDS> (48)
4
> <NUM_ROTATABLEBONDS_O> (48)
4
> <SMILES> (48)
CCC1=[O+][Cu]2([O+]=C(CC)C1)[O+]=C(CC)CC(=[O+]2)CC
$$$$
RDKit 2D
17 18 0 0 0 0 0 0 0 0999 V2000
-0.8100 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0900 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8900 1.9800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3600 3.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3600 3.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3400 3.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5800 2.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5600 2.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2800 3.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0200 4.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0500 4.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3400 3.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5800 4.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5600 4.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2800 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0200 3.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0500 2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 1 0
6 11 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
4 12 1 0
12 17 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
M END
> <AMW> (49)
226.27496
> <CLOGP> (49)
3.55
> <CP> (49)
3.291;-0P;4.71
> <CR> (49)
6.780;-0R;4.71
> <DAYLIGHT.FPG> (49)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (49)
3.291
> <FP> (49)
.W7XA0d+dcF3XJJrWG6M8+U3Am+.AW2E6Mb1w.OG6JY.2;2048;92;256;86;1
> <ISM> (49)
OC(=O)C(Cc1ccccc1)c2ccccc2
> <LIPINSKI_VIOLATIONS> (49)
0;0000
> <NUM_HACCEPTORS> (49)
1
> <NUM_HDONORS> (49)
1
> <NUM_HETEROATOMS> (49)
2
> <NUM_LIPINSKIHACCEPTORS> (49)
2
> <NUM_LIPINSKIHDONORS> (49)
1
> <NUM_RINGS> (49)
2
> <NUM_ROTATABLEBONDS> (49)
4
> <NUM_ROTATABLEBONDS_O> (49)
4
> <SMILES> (49)
OC(=O)C(Cc1ccccc1)c2ccccc2
$$$$
RDKit 2D
10 10 0 0 0 0 0 0 0 0999 V2000
-2.3100 3.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5900 2.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6100 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3500 4.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6200 4.4800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3300 3.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3100 4.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0600 2.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0800 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1900 1.5300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 9 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 1 0
6 8 2 0
8 9 1 0
9 10 1 0
M END
> <AMW> (50)
136.19676
> <CLOGP> (50)
1.47
> <CP> (50)
1.795;-0P;4.71
> <CR> (50)
4.238;-0R;4.71
> <DAYLIGHT.FPG> (50)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (50)
1.795
> <FP> (50)
2fe05m.GgY++Y3E2b2MUO++WeKFUOWTHMAb1aoIg.lY.2;2048;110;256;93;1
> <ISM> (50)
CCc1cnc(C)cc1N
> <LIPINSKI_VIOLATIONS> (50)
0;0000
> <NUM_HACCEPTORS> (50)
2
> <NUM_HDONORS> (50)
1
> <NUM_HETEROATOMS> (50)
2
> <NUM_LIPINSKIHACCEPTORS> (50)
2
> <NUM_LIPINSKIHDONORS> (50)
2
> <NUM_RINGS> (50)
1
> <NUM_ROTATABLEBONDS> (50)
1
> <NUM_ROTATABLEBONDS_O> (50)
1
> <SMILES> (50)
CCc1cnc(C)cc1N
$$$$
RDKit 2D
24 27 0 0 0 0 0 0 0 0999 V2000
0.8100 7.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0900 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8800 6.8600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6000 6.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5800 6.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3000 5.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0300 4.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0400 4.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3000 5.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3400 4.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0800 3.9300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8000 3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7500 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4700 2.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2100 1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2500 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5400 2.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3800 5.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3600 5.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6000 4.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5800 4.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3000 4.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0400 5.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0700 6.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 18 2 0
2 3 1 0
3 4 2 0
4 9 1 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 1 0
12 17 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
10 18 1 0
18 19 1 0
19 24 1 0
19 20 2 0
20 21 1 0
21 22 2 0
22 23 1 0
23 24 2 0
M END
> <AMW> (51)
311.38312
> <CLOGP> (51)
5.67
> <CP> (51)
5.654;-0P;4.71
> <CR> (51)
9.805;-0R;4.71
> <DAYLIGHT.FPG> (51)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (51)
5.654
> <FP> (51)
A9U12t1IT60EU.E.32E2SEp.WGHE0eJUMgVFcFmU3m4E.w+RMYTfEs2M1+K6UG+YJ.SIg27+Ae36SM80FGoZCk..1;2048;200;512;172;1
> <ISM> (51)
Cc1nc2ccccc2c(Oc3ccccc3)c1c4ccccc4
> <LIPINSKI_VIOLATIONS> (51)
1;0001
> <NUM_HACCEPTORS> (51)
2
> <NUM_HDONORS> (51)
0
> <NUM_HETEROATOMS> (51)
2
> <NUM_LIPINSKIHACCEPTORS> (51)
2
> <NUM_LIPINSKIHDONORS> (51)
0
> <NUM_RINGS> (51)
4
> <NUM_ROTATABLEBONDS> (51)
3
> <NUM_ROTATABLEBONDS_O> (51)
3
> <SMILES> (51)
Cc1nc2ccccc2c(Oc3ccccc3)c1c4ccccc4
$$$$
RDKit 2D
22 24 0 0 0 0 0 0 0 0999 V2000
0.1600 1.5300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1000 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3600 3.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3600 4.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3400 3.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5800 2.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5600 2.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2800 3.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0200 4.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0500 4.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0900 5.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8100 5.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5500 6.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4200 7.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1400 6.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8800 5.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3400 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5800 4.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5600 4.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2800 4.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0200 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0500 3.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 3 0
2 3 1 0
3 4 1 0
4 5 1 0
5 10 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
4 11 1 0
11 16 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
3 17 1 0
17 22 1 0
17 18 2 0
18 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
M END
> <AMW> (52)
283.37272
> <CLOGP> (52)
4.81
> <CP> (52)
4.879;-0P;4.71
> <CR> (52)
9.116;-0R;4.71
> <DAYLIGHT.FPG> (52)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (52)
4.879
> <FP> (52)
E04140B6dkH3YJEhW.668UU3An+a6W2E66b1s.Mt8Fg.2;2048;93;256;82;1
> <ISM> (52)
N#CC(C(c1ccccc1)c2ccccc2)c3ccccc3
> <LIPINSKI_VIOLATIONS> (52)
0;0000
> <NUM_HACCEPTORS> (52)
1
> <NUM_HDONORS> (52)
0
> <NUM_HETEROATOMS> (52)
1
> <NUM_LIPINSKIHACCEPTORS> (52)
1
> <NUM_LIPINSKIHDONORS> (52)
0
> <NUM_RINGS> (52)
3
> <NUM_ROTATABLEBONDS> (52)
4
> <NUM_ROTATABLEBONDS_O> (52)
4
> <SMILES> (52)
N#CC(C(c1ccccc1)c2ccccc2)c3ccccc3
$$$$
RDKit 2D
7 6 0 0 0 0 0 0 0 0999 V2000
-0.3900 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1300 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8500 2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8300 3.0300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8500 3.2300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8300 2.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5800 4.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 3 0
2 5 1 0
5 6 1 0
5 7 1 0
M END
> <AMW> (53)
98.14788
> <CLOGP> (53)
-0.02
> <CP> (53)
-0.125;-0P;4.71
> <CR> (53)
2.879;-0R;4.71
> <DAYLIGHT.FPG> (53)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (53)
-0.125
> <FP> (53)
FO2N44HmWlc.2;2048;30;64;26;1
> <ISM> (53)
CC(C#N)N(C)C
> <LIPINSKI_VIOLATIONS> (53)
0;0000
> <NUM_HACCEPTORS> (53)
2
> <NUM_HDONORS> (53)
0
> <NUM_HETEROATOMS> (53)
2
> <NUM_LIPINSKIHACCEPTORS> (53)
2
> <NUM_LIPINSKIHDONORS> (53)
0
> <NUM_RINGS> (53)
0
> <NUM_ROTATABLEBONDS> (53)
1
> <NUM_ROTATABLEBONDS_O> (53)
1
> <SMILES> (53)
CC(C#N)N(C)C
$$$$
RDKit 2D
13 14 0 0 0 0 0 0 0 0999 V2000
2.6300 3.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 3.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9200 4.5800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6800 3.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0900 3.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9400 3.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9100 3.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6300 2.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3700 1.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3800 1.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6900 2.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3100 2.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8800 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 12 1 0
4 5 1 0
5 6 1 0
6 11 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 1 0
12 13 2 0
M END
> <AMW> (54)
174.1992
> <CLOGP> (54)
0.97
> <CP> (54)
0.973;-0P;4.71
> <CR> (54)
4.902;-0R;4.71
> <DAYLIGHT.FPG> (54)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (54)
0.973
> <FP> (54)
04VK49Z26kJblKJqGk66OlVBAmZEYq2Ie6b5o.QHJFY.2;2048;127;256;102;1
> <ISM> (54)
CC(=O)C1Cc2ccccc2C1=O
> <LIPINSKI_VIOLATIONS> (54)
0;0000
> <NUM_HACCEPTORS> (54)
2
> <NUM_HDONORS> (54)
0
> <NUM_HETEROATOMS> (54)
2
> <NUM_LIPINSKIHACCEPTORS> (54)
2
> <NUM_LIPINSKIHDONORS> (54)
0
> <NUM_RINGS> (54)
2
> <NUM_ROTATABLEBONDS> (54)
1
> <NUM_ROTATABLEBONDS_O> (54)
1
> <SMILES> (54)
CC(=O)C1Cc2ccccc2C1=O
$$$$
RDKit 2D
16 17 0 0 0 0 0 0 0 0999 V2000
-0.1300 2.7100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1300 3.6900 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.1100 3.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8300 3.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5400 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2600 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2400 1.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5100 2.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8000 3.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5900 4.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5700 4.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2600 4.8300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2400 4.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5100 3.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8000 2.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8300 3.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 9 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
2 10 1 0
10 11 1 0
11 16 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
M END
> <AMW> (55)
230.33056
> <CLOGP> (55)
2.19
> <CP> (55)
2.058;-42P;4.71
> <CR> (55)
6.967;-0R;4.71
> <DAYLIGHT.FPG> (55)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (55)
2.058
> <FP> (55)
.8LvA3FEMn3VWySlX0g+ik..1;2048;75;128;56;1
> <ISM> (55)
O=S(Cc1ccccc1)Cc2ccccc2
> <LIPINSKI_VIOLATIONS> (55)
0;0000
> <NUM_HACCEPTORS> (55)
1
> <NUM_HDONORS> (55)
0
> <NUM_HETEROATOMS> (55)
2
> <NUM_LIPINSKIHACCEPTORS> (55)
1
> <NUM_LIPINSKIHDONORS> (55)
0
> <NUM_RINGS> (55)
2
> <NUM_ROTATABLEBONDS> (55)
4
> <NUM_ROTATABLEBONDS_O> (55)
4
> <P1> (55)
1.99
> <SMILES> (55)
O=S(Cc1ccccc1)Cc2ccccc2
$$$$
RDKit 2D
18 19 0 0 0 0 0 0 0 0999 V2000
-1.0100 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4700 3.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1800 4.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9000 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8800 4.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1500 3.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4400 2.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2300 2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4900 1.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0400 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3100 4.7300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2100 3.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9000 2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8800 2.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1500 3.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4400 4.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4700 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 8 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
2 9 1 0
9 10 1 0
9 11 1 0
11 12 3 0
9 13 1 0
13 18 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
M END
> <AMW> (56)
235.32872
> <CLOGP> (56)
4.56
> <CP> (56)
4.239;-0P;4.71
> <CR> (56)
7.533;-0R;4.71
> <DAYLIGHT.FPG> (56)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (56)
4.239
> <FP> (56)
.0InC4RWdlFZaRThXXcNCk..1;2048;83;128;61;1
> <ISM> (56)
CC(c1ccccc1)C(C)(C#N)c2ccccc2
> <LIPINSKI_VIOLATIONS> (56)
0;0000
> <NUM_HACCEPTORS> (56)
1
> <NUM_HDONORS> (56)
0
> <NUM_HETEROATOMS> (56)
1
> <NUM_LIPINSKIHACCEPTORS> (56)
1
> <NUM_LIPINSKIHDONORS> (56)
0
> <NUM_RINGS> (56)
2
> <NUM_ROTATABLEBONDS> (56)
3
> <NUM_ROTATABLEBONDS_O> (56)
3
> <SMILES> (56)
CC(c1ccccc1)C(C)(C#N)c2ccccc2
$$$$
RDKit 2D
12 13 0 0 0 0 0 0 0 0999 V2000
-0.1700 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1000 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0700 2.7700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3300 3.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3100 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6100 4.4500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3700 4.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0800 4.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0500 4.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3100 3.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5900 2.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6200 3.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 12 2 0
2 3 1 0
3 4 2 0
4 5 1 0
4 6 1 0
6 7 2 0
7 12 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
M END
> <AMW> (57)
164.20716
> <CLOGP> (57)
2.72
> <CP> (57)
2.380;-0P;4.71
> <CR> (57)
4.561;-0R;4.71
> <DAYLIGHT.FPG> (57)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (57)
2.380
> <FP> (57)
C5182U2.g.+2c2k6p2N68IZd6GlXG0IR8AW1lUuY3XY.146lMk.mG0Yh+1sB0WWcB74I.360A+Blm2c23FkVC...1;2048;194;512;166;1
> <ISM> (57)
Cc1nc(O)nc2CCCCc12
> <LIPINSKI_VIOLATIONS> (57)
0;0000
> <NUM_HACCEPTORS> (57)
3
> <NUM_HDONORS> (57)
1
> <NUM_HETEROATOMS> (57)
3
> <NUM_LIPINSKIHACCEPTORS> (57)
3
> <NUM_LIPINSKIHDONORS> (57)
1
> <NUM_RINGS> (57)
2
> <NUM_ROTATABLEBONDS> (57)
0
> <NUM_ROTATABLEBONDS_O> (57)
0
> <SMILES> (57)
Cc1nc(O)nc2CCCCc12
$$$$
RDKit 2D
27 30 0 0 0 0 0 0 0 0999 V2000
-0.2600 5.0300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 5.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 6.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6200 6.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6300 7.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7600 8.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1100 7.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1200 6.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7700 5.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2600 4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2700 4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7800 5.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2800 5.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2700 5.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7700 4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7800 4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2600 5.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2700 5.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7800 4.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2800 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2800 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2600 3.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7600 2.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2600 1.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7400 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2500 2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 3.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 8 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
2 9 1 0
9 14 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
1 15 1 0
15 16 1 0
16 21 1 0
16 17 2 0
17 18 1 0
18 19 2 0
19 20 1 0
20 21 2 0
15 22 1 0
22 27 1 0
22 23 2 0
23 24 1 0
24 25 2 0
25 26 1 0
26 27 2 0
M END
> <AMW> (58)
349.47536
> <CLOGP> (58)
6.51
> <CP> (58)
5.364;-0P;4.71
> <CR> (58)
11.518;-0R;4.71
> <DAYLIGHT.FPG> (58)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (58)
5.364
> <FP> (58)
G9K1A47e8s1VXNS.92yhCk..1;2048;72;128;56;1
> <ISM> (58)
N(C(c1ccccc1)c2ccccc2)C(c3ccccc3)c4ccccc4
> <LIPINSKI_VIOLATIONS> (58)
1;0001
> <NUM_HACCEPTORS> (58)
1
> <NUM_HDONORS> (58)
1
> <NUM_HETEROATOMS> (58)
1
> <NUM_LIPINSKIHACCEPTORS> (58)
1
> <NUM_LIPINSKIHDONORS> (58)
1
> <NUM_RINGS> (58)
4
> <NUM_ROTATABLEBONDS> (58)
6
> <NUM_ROTATABLEBONDS_O> (58)
6
> <SMILES> (58)
N(C(c1ccccc1)c2ccccc2)C(c3ccccc3)c4ccccc4
$$$$
RDKit 2D
17 19 0 0 0 0 0 0 0 0999 V2000
3.0200 4.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 5.0200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5000 5.0200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 4.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0100 4.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 5.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5100 5.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0200 4.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5200 3.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5100 3.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5000 3.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5100 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5300 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0500 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5400 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 17 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 1 0
6 11 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
5 12 2 0
12 17 1 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
M END
> <AMW> (59)
222.24628
> <CLOGP> (59)
3.15
> <CP> (59)
3.304;-0P;4.71
> <CR> (59)
6.619;-0R;4.71
> <DAYLIGHT.FPG> (59)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (59)
3.304
> <FP> (59)
31XzJm1Ess0+DUkJZA7Ys1zDrP+QGmpVn3dPsLMhNrg.2;2048;157;256;125;1
> <ISM> (59)
Oc1nnc(c2ccccc2)c3ccccc13
> <LIPINSKI_VIOLATIONS> (59)
0;0000
> <NUM_HACCEPTORS> (59)
3
> <NUM_HDONORS> (59)
1
> <NUM_HETEROATOMS> (59)
3
> <NUM_LIPINSKIHACCEPTORS> (59)
3
> <NUM_LIPINSKIHDONORS> (59)
1
> <NUM_RINGS> (59)
3
> <NUM_ROTATABLEBONDS> (59)
1
> <NUM_ROTATABLEBONDS_O> (59)
1
> <SMILES> (59)
Oc1nnc(c2ccccc2)c3ccccc13
$$$$
RDKit 2D
12 12 0 0 0 0 0 0 0 0999 V2000
-1.5900 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6100 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3400 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3400 3.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0800 4.2100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3200 3.4900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3800 2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0700 2.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0500 2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3200 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6100 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6300 3.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 2 0
4 6 1 0
2 7 1 0
7 12 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
M END
> <AMW> (60)
163.21936
> <CLOGP> (60)
1.42
> <CP> (60)
1.162;-0P;4.71
> <CR> (60)
4.948;-0R;4.71
> <DAYLIGHT.FPG> (60)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (60)
1.162
> <FP> (60)
2WJnC4+m8l+ZfRSl5ue7ik..1;2048;79;128;61;1
> <ISM> (60)
CC(C)(C(=O)N)c1ccccc1
> <LIPINSKI_VIOLATIONS> (60)
0;0000
> <NUM_HACCEPTORS> (60)
1
> <NUM_HDONORS> (60)
1
> <NUM_HETEROATOMS> (60)
2
> <NUM_LIPINSKIHACCEPTORS> (60)
2
> <NUM_LIPINSKIHDONORS> (60)
2
> <NUM_RINGS> (60)
1
> <NUM_ROTATABLEBONDS> (60)
2
> <NUM_ROTATABLEBONDS_O> (60)
2
> <SMILES> (60)
CC(C)(C(=O)N)c1ccccc1
$$$$
RDKit 2D
22 24 0 0 0 0 0 0 0 0999 V2000
0.4900 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0100 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5200 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0100 3.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0100 3.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 2.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5100 2.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0200 3.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5200 4.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5100 4.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0200 3.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 4.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5100 4.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0200 3.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5200 2.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5200 2.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0100 4.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8600 4.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8700 5.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 6.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8700 5.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8800 4.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 10 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
4 11 1 0
11 16 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
4 17 1 0
17 22 1 0
17 18 2 0
18 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
M END
> <AMW> (61)
288.34584
> <CLOGP> (61)
4.73
> <CP> (61)
4.200;-0P;4.71
> <CR> (61)
8.827;-0R;4.71
> <DAYLIGHT.FPG> (61)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (61)
4.200
> <FP> (61)
KWTnA47v6t1VWQTm1mgdCk..1;2048;83;128;63;1
> <ISM> (61)
OC(=O)C(c1ccccc1)(c2ccccc2)c3ccccc3
> <LIPINSKI_VIOLATIONS> (61)
0;0000
> <NUM_HACCEPTORS> (61)
1
> <NUM_HDONORS> (61)
1
> <NUM_HETEROATOMS> (61)
2
> <NUM_LIPINSKIHACCEPTORS> (61)
2
> <NUM_LIPINSKIHDONORS> (61)
1
> <NUM_RINGS> (61)
3
> <NUM_ROTATABLEBONDS> (61)
4
> <NUM_ROTATABLEBONDS_O> (61)
4
> <SMILES> (61)
OC(=O)C(c1ccccc1)(c2ccccc2)c3ccccc3
$$$$
RDKit 2D
17 17 0 0 0 0 0 0 0 0999 V2000
3.0700 3.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1900 4.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3100 3.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4300 4.1700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0800 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4300 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0800 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9500 5.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4500 5.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9700 6.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4500 4.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3300 4.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1800 4.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0600 4.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0700 3.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2000 2.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3300 3.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
4 8 1 0
8 9 1 0
9 10 1 0
4 11 1 0
11 12 1 0
12 17 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
M CHG 1 4 1
M END
> <AMW> (62)
234.40506
> <CLOGP> (62)
0.47
> <CP> (62)
0.536;-57P;4.71
> <CR> (62)
7.784;-0R;4.71
> <DAYLIGHT.FPG> (62)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (62)
0.536
> <FP> (62)
09I9C5+v8t1pfNS01287CE..1;2048;74;128;56;1
> <ISM> (62)
CCC[N+](CCC)(CCC)Cc1ccccc1
> <LIPINSKI_VIOLATIONS> (62)
0;0000
> <NUM_HACCEPTORS> (62)
0
> <NUM_HDONORS> (62)
0
> <NUM_HETEROATOMS> (62)
1
> <NUM_LIPINSKIHACCEPTORS> (62)
1
> <NUM_LIPINSKIHDONORS> (62)
0
> <NUM_RINGS> (62)
1
> <NUM_ROTATABLEBONDS> (62)
8
> <NUM_ROTATABLEBONDS_O> (62)
8
> <SMILES> (62)
CCC[N+](CCC)(CCC)Cc1ccccc1
$$$$
RDKit 2D
18 19 0 0 0 0 0 0 0 0999 V2000
-3.5100 2.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5300 2.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2700 3.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3000 4.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5700 5.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5900 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1300 4.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1100 3.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8300 4.6700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8300 3.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5400 2.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2600 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2400 1.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5100 2.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8000 3.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8600 2.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1300 1.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8400 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 18 2 0
2 3 1 0
3 4 2 0
4 5 1 0
4 6 1 0
6 7 1 0
7 8 1 0
8 9 2 0
8 10 1 0
10 15 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
6 16 2 0
16 17 1 0
16 18 1 0
M END
> <AMW> (63)
238.32932
> <CLOGP> (63)
5.02
> <CP> (63)
4.746;-41P;4.71
> <CR> (63)
7.554;-0R;4.71
> <DAYLIGHT.FPG> (63)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (63)
4.746
> <FP> (63)
2aJnA574fnDdWTSybm6+CE..1;2048;85;128;64;1
> <ISM> (63)
Cc1cc(C)c(CC(=O)c2ccccc2)c(C)c1
> <LIPINSKI_VIOLATIONS> (63)
0;0000
> <NUM_HACCEPTORS> (63)
1
> <NUM_HDONORS> (63)
0
> <NUM_HETEROATOMS> (63)
1
> <NUM_LIPINSKIHACCEPTORS> (63)
1
> <NUM_LIPINSKIHDONORS> (63)
0
> <NUM_RINGS> (63)
2
> <NUM_ROTATABLEBONDS> (63)
3
> <NUM_ROTATABLEBONDS_O> (63)
3
> <SMILES> (63)
Cc1cc(C)c(CC(=O)c2ccccc2)c(C)c1
$$$$
RDKit 2D
21 23 0 0 0 0 0 0 0 0999 V2000
0.4600 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2600 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 3.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9800 2.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6700 3.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6500 3.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9200 2.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2100 1.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2400 1.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9800 2.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2200 1.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2000 1.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9200 2.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6600 3.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6900 3.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2600 4.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7100 4.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9800 5.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2700 6.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7000 5.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9700 4.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 9 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
3 10 1 0
10 15 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
3 16 1 0
16 21 1 0
16 17 2 0
17 18 1 0
18 19 2 0
19 20 1 0
20 21 2 0
M END
> <AMW> (64)
274.36232
> <CLOGP> (64)
5.08
> <CP> (64)
4.706;-0P;4.71
> <CR> (64)
8.792;-0R;4.71
> <DAYLIGHT.FPG> (64)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (64)
4.706
> <FP> (64)
E8rHA47N6k1lWMSF5.gdCk..1;2048;69;128;52;1
> <ISM> (64)
COC(c1ccccc1)(c2ccccc2)c3ccccc3
> <LIPINSKI_VIOLATIONS> (64)
0;0000
> <NUM_HACCEPTORS> (64)
1
> <NUM_HDONORS> (64)
0
> <NUM_HETEROATOMS> (64)
1
> <NUM_LIPINSKIHACCEPTORS> (64)
1
> <NUM_LIPINSKIHDONORS> (64)
0
> <NUM_RINGS> (64)
3
> <NUM_ROTATABLEBONDS> (64)
4
> <NUM_ROTATABLEBONDS_O> (64)
4
> <SMILES> (64)
COC(c1ccccc1)(c2ccccc2)c3ccccc3
$$$$
RDKit 2D
26 27 0 0 0 0 0 0 0 0999 V2000
3.0000 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1200 2.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1300 3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2400 2.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2300 1.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0100 3.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8900 3.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6200 3.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7400 4.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1400 3.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6400 4.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0200 3.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5100 2.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0100 1.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0100 1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5100 2.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0000 3.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8800 3.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8700 4.9600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8900 3.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1300 4.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1200 4.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6300 5.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1300 6.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1200 6.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6200 5.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
3 6 1 0
6 7 1 0
3 8 1 0
8 9 1 0
9 10 1 0
10 11 2 0
10 12 1 0
12 17 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
18 20 1 0
8 21 1 0
21 26 1 0
21 22 2 0
22 23 1 0
23 24 2 0
24 25 1 0
25 26 2 0
M END
> <AMW> (65)
354.44604
> <CLOGP> (65)
6.33
> <CP> (65)
6.184;-0P;4.71
> <CR> (65)
10.215;-0R;4.71
> <DAYLIGHT.FPG> (65)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (65)
6.184
> <FP> (65)
1O7qA1VpskJLWKIkz.AsCUXRALFE6WBMe6bDkmSG4Fo.2;2048;136;256;111;1
> <ISM> (65)
CCC(CC)(CC)C(OC(=O)c1ccccc1C(=O)O)c2ccccc2
> <LIPINSKI_VIOLATIONS> (65)
1;0001
> <NUM_HACCEPTORS> (65)
3
> <NUM_HDONORS> (65)
1
> <NUM_HETEROATOMS> (65)
4
> <NUM_LIPINSKIHACCEPTORS> (65)
4
> <NUM_LIPINSKIHDONORS> (65)
1
> <NUM_RINGS> (65)
2
> <NUM_ROTATABLEBONDS> (65)
8
> <NUM_ROTATABLEBONDS_O> (65)
9
> <SMILES> (65)
CCC(CC)(CC)C(OC(=O)c1ccccc1C(=O)O)c2ccccc2
$$$$
RDKit 2D
23 25 0 0 0 0 0 0 0 0999 V2000
-0.3500 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6200 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3600 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3600 3.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6200 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3400 3.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5800 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5600 1.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2800 2.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0200 3.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0500 3.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3400 3.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0300 3.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0100 3.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2800 2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5700 1.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6000 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1000 4.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6200 5.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3600 6.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6100 6.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3300 5.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0700 4.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 1 0
6 11 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
4 12 1 0
12 17 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
4 18 1 0
18 23 1 0
18 19 2 0
19 20 1 0
20 21 2 0
21 22 1 0
22 23 2 0
M END
> <AMW> (66)
300.4002
> <CLOGP> (66)
5.27
> <CP> (66)
4.745;-0P;4.71
> <CR> (66)
9.602;-0R;4.71
> <DAYLIGHT.FPG> (66)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (66)
4.745
> <FP> (66)
GW1120d6dUH5VJIpmG668VU3Am+0.W2E6Mb1w.MPCFg.2;2048;98;256;87;1
> <ISM> (66)
CC(=O)C(Cc1ccccc1)(c2ccccc2)c3ccccc3
> <LIPINSKI_VIOLATIONS> (66)
0;0000
> <NUM_HACCEPTORS> (66)
1
> <NUM_HDONORS> (66)
0
> <NUM_HETEROATOMS> (66)
1
> <NUM_LIPINSKIHACCEPTORS> (66)
1
> <NUM_LIPINSKIHDONORS> (66)
0
> <NUM_RINGS> (66)
3
> <NUM_ROTATABLEBONDS> (66)
5
> <NUM_ROTATABLEBONDS_O> (66)
5
> <SMILES> (66)
CC(=O)C(Cc1ccccc1)(c2ccccc2)c3ccccc3
$$$$
RDKit 2D
17 18 0 0 0 0 0 0 0 0999 V2000
-0.7200 1.6100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.3300 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
0.7200 1.6100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7200 3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7000 2.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3900 3.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3700 3.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6400 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9300 1.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9600 1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7200 3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7000 2.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9400 1.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9200 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6400 2.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3800 3.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4100 3.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 2 0
2 4 1 0
4 5 1 0
5 10 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
2 11 1 0
11 12 1 0
12 17 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
M END
> <AMW> (67)
246.32996
> <CLOGP> (67)
2.31
> <CP> (67)
1.928;-41P;4.71
> <CR> (67)
7.000;-0R;4.71
> <DAYLIGHT.FPG> (67)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (67)
1.928
> <FP> (67)
08LvA3FEMn3XWySlX0g+ik..1;2048;78;128;58;1
> <ISM> (67)
O=S(=O)(Cc1ccccc1)Cc2ccccc2
> <LIPINSKI_VIOLATIONS> (67)
0;0000
> <NUM_HACCEPTORS> (67)
2
> <NUM_HDONORS> (67)
0
> <NUM_HETEROATOMS> (67)
3
> <NUM_LIPINSKIHACCEPTORS> (67)
2
> <NUM_LIPINSKIHDONORS> (67)
0
> <NUM_RINGS> (67)
2
> <NUM_ROTATABLEBONDS> (67)
4
> <NUM_ROTATABLEBONDS_O> (67)
4
> <SMILES> (67)
O=S(=O)(Cc1ccccc1)Cc2ccccc2
$$$$
RDKit 2D
20 21 0 0 0 0 0 0 0 0999 V2000
-2.9000 1.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1800 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9200 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1600 2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4600 3.2300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4800 2.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2200 1.9700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2400 3.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2200 3.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4600 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4400 2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1600 2.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9000 3.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9300 4.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0300 4.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6600 5.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4000 6.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5700 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2800 5.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0100 4.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
2 5 1 0
5 6 1 0
6 7 2 0
6 8 1 0
8 9 1 0
9 14 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
8 15 1 0
15 20 1 0
15 16 2 0
16 17 1 0
17 18 2 0
18 19 1 0
19 20 2 0
M END
> <AMW> (68)
268.3556
> <CLOGP> (68)
5.08
> <CP> (68)
4.405;-0P;4.71
> <CR> (68)
8.171;-0R;4.71
> <DAYLIGHT.FPG> (68)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (68)
4.405
> <FP> (68)
JWfWC0+N6c13a2LK0G6cCVUJQG+0AW2E6Mr1c.M98Fg.2;2048;99;256;89;1
> <ISM> (68)
CC(C)(C)OC(=O)C(c1ccccc1)c2ccccc2
> <LIPINSKI_VIOLATIONS> (68)
0;0000
> <NUM_HACCEPTORS> (68)
2
> <NUM_HDONORS> (68)
0
> <NUM_HETEROATOMS> (68)
2
> <NUM_LIPINSKIHACCEPTORS> (68)
2
> <NUM_LIPINSKIHDONORS> (68)
0
> <NUM_RINGS> (68)
2
> <NUM_ROTATABLEBONDS> (68)
3
> <NUM_ROTATABLEBONDS_O> (68)
5
> <SMILES> (68)
CC(C)(C)OC(=O)C(c1ccccc1)c2ccccc2
$$$$
RDKit 2D
22 24 0 0 0 0 0 0 0 0999 V2000
-0.3100 1.5300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3100 2.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3100 3.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5700 4.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4500 3.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4200 2.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3000 2.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1800 2.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1900 3.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3200 4.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1900 3.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6700 3.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6800 3.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1900 3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6900 2.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6900 2.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3100 4.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5600 5.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5700 6.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3000 6.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1700 6.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1800 5.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 3 0
2 3 1 0
3 4 1 0
4 5 1 0
5 10 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
3 11 1 0
11 16 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
3 17 1 0
17 22 1 0
17 18 2 0
18 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
M END
> <AMW> (69)
283.37272
> <CLOGP> (69)
5.36
> <CP> (69)
4.879;-0P;4.71
> <CR> (69)
9.116;-0R;4.71
> <DAYLIGHT.FPG> (69)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (69)
4.879
> <FP> (69)
E04140B6dkH3YJEhW.668UU3An+a6W2E66b1s.Mt8Fg.2;2048;94;256;82;1
> <ISM> (69)
N#CC(Cc1ccccc1)(c2ccccc2)c3ccccc3
> <LIPINSKI_VIOLATIONS> (69)
0;0000
> <NUM_HACCEPTORS> (69)
1
> <NUM_HDONORS> (69)
0
> <NUM_HETEROATOMS> (69)
1
> <NUM_LIPINSKIHACCEPTORS> (69)
1
> <NUM_LIPINSKIHDONORS> (69)
0
> <NUM_RINGS> (69)
3
> <NUM_ROTATABLEBONDS> (69)
4
> <NUM_ROTATABLEBONDS_O> (69)
4
> <SMILES> (69)
N#CC(Cc1ccccc1)(c2ccccc2)c3ccccc3
$$$$
RDKit 2D
15 16 0 0 0 0 0 0 0 0999 V2000
-0.1000 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3600 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3600 3.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3400 2.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5800 1.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5600 1.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2800 2.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0200 3.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0500 3.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3400 2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5800 3.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5600 3.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2800 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0200 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0500 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 3
3 4 1 0
4 9 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
2 10 1 0
10 15 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
M END
> <AMW> (70)
194.27616
> <CLOGP> (70)
5.07
> <CP> (70)
4.833;-0P;4.71
> <CR> (70)
6.718;-0R;4.71
> <DAYLIGHT.FPG> (70)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (70)
4.833
> <FP> (70)
.8IXAi+0elFVqQym1369jE..1;2048;69;128;54;1
> <ISM> (70)
CC(=Cc1ccccc1)c2ccccc2
> <LIPINSKI_VIOLATIONS> (70)
0;0000
> <NUM_HACCEPTORS> (70)
0
> <NUM_HDONORS> (70)
0
> <NUM_HETEROATOMS> (70)
0
> <NUM_LIPINSKIHACCEPTORS> (70)
0
> <NUM_LIPINSKIHDONORS> (70)
0
> <NUM_RINGS> (70)
2
> <NUM_ROTATABLEBONDS> (70)
2
> <NUM_ROTATABLEBONDS_O> (70)
2
> <SMILES> (70)
CC(=Cc1ccccc1)c2ccccc2
$$$$
RDKit 2D
16 17 0 0 0 0 0 0 0 0999 V2000
0.1600 1.5300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1000 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3600 3.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3600 4.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3400 3.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5800 2.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5600 2.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2800 3.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0200 4.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0500 4.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3400 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5800 4.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5600 4.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2800 4.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0200 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0500 3.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 3 0
2 3 1 0
3 4 1 0
4 5 1 0
5 10 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
3 11 1 0
11 16 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
M END
> <AMW> (71)
207.27496
> <CLOGP> (71)
3.69
> <CP> (71)
3.441;-0P;4.71
> <CR> (71)
6.605;-0R;4.71
> <DAYLIGHT.FPG> (71)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (71)
3.441
> <FP> (71)
.0InC4RWdlFZaRThXXc7CE..1;2048;79;128;59;1
> <ISM> (71)
N#CC(Cc1ccccc1)c2ccccc2
> <LIPINSKI_VIOLATIONS> (71)
0;0000
> <NUM_HACCEPTORS> (71)
1
> <NUM_HDONORS> (71)
0
> <NUM_HETEROATOMS> (71)
1
> <NUM_LIPINSKIHACCEPTORS> (71)
1
> <NUM_LIPINSKIHDONORS> (71)
0
> <NUM_RINGS> (71)
2
> <NUM_ROTATABLEBONDS> (71)
3
> <NUM_ROTATABLEBONDS_O> (71)
3
> <SMILES> (71)
N#CC(Cc1ccccc1)c2ccccc2
$$$$
RDKit 2D
19 20 0 0 0 0 0 0 0 0999 V2000
0.2200 2.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5000 3.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2200 3.0400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4900 3.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7300 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4700 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2100 4.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9200 5.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6300 5.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6200 5.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8800 4.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1700 3.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2200 4.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1600 4.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8800 4.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6200 5.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 6.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9400 5.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
4 8 1 0
8 13 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
2 14 1 0
14 19 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
M END
> <AMW> (72)
256.30124
> <CLOGP> (72)
2.47
> <CP> (72)
2.399;-0P;4.71
> <CR> (72)
7.397;-0R;4.71
> <DAYLIGHT.FPG> (72)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (72)
2.399
> <FP> (72)
.W7bA0d+dcF3XJJraGAs8+URAm+0AW2E6Mb1wkOGAJY.2;2048;106;256;96;1
> <ISM> (72)
CC(O)(C(C(=O)O)c1ccccc1)c2ccccc2
> <LIPINSKI_VIOLATIONS> (72)
0;0000
> <NUM_HACCEPTORS> (72)
2
> <NUM_HDONORS> (72)
2
> <NUM_HETEROATOMS> (72)
3
> <NUM_LIPINSKIHACCEPTORS> (72)
3
> <NUM_LIPINSKIHDONORS> (72)
2
> <NUM_RINGS> (72)
2
> <NUM_ROTATABLEBONDS> (72)
4
> <NUM_ROTATABLEBONDS_O> (72)
4
> <SMILES> (72)
CC(O)(C(C(=O)O)c1ccccc1)c2ccccc2
$$$$
RDKit 2D
18 19 0 0 0 0 0 0 0 0999 V2000
0.5100 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2500 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9700 3.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9500 2.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6700 3.6800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2100 1.9700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7000 4.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4200 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1600 5.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1900 6.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5300 5.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2700 4.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7300 2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9700 3.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9500 3.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6700 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4100 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4400 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
3 7 1 0
7 12 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
2 13 1 0
13 18 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
M END
> <AMW> (73)
240.30184
> <CLOGP> (73)
3.97
> <CP> (73)
3.690;-0P;4.71
> <CR> (73)
7.244;-0R;4.71
> <DAYLIGHT.FPG> (73)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (73)
3.690
> <FP> (73)
.W7bA0d+dcF3XJJrWG6M8+U3Am+.AW2E6Mb1w.OGAJY.2;2048;95;256;88;1
> <ISM> (73)
CC(C(C(=O)O)c1ccccc1)c2ccccc2
> <LIPINSKI_VIOLATIONS> (73)
0;0000
> <NUM_HACCEPTORS> (73)
1
> <NUM_HDONORS> (73)
1
> <NUM_HETEROATOMS> (73)
2
> <NUM_LIPINSKIHACCEPTORS> (73)
2
> <NUM_LIPINSKIHDONORS> (73)
1
> <NUM_RINGS> (73)
2
> <NUM_ROTATABLEBONDS> (73)
4
> <NUM_ROTATABLEBONDS_O> (73)
4
> <SMILES> (73)
CC(C(C(=O)O)c1ccccc1)c2ccccc2
$$$$
RDKit 2D
10 10 0 0 0 0 0 0 0 0999 V2000
-2.8000 2.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8200 2.7200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1200 2.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5700 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5500 1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8200 2.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8000 3.0400 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.1100 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1400 3.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 10 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 1 0
7 9 2 0
9 10 1 0
M END
> <AMW> (74)
155.58348
> <CLOGP> (74)
2.51
> <CP> (74)
2.674;-0P;4.71
> <CR> (74)
4.292;-0R;4.71
> <DAYLIGHT.FPG> (74)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (74)
2.674
> <FP> (74)
I0JLB4Fisk+VfNTGL76fCE..1;2048;76;128;58;1
> <ISM> (74)
ON=Cc1ccc(Cl)cc1
> <LIPINSKI_VIOLATIONS> (74)
0;0000
> <NUM_HACCEPTORS> (74)
2
> <NUM_HDONORS> (74)
1
> <NUM_HETEROATOMS> (74)
3
> <NUM_LIPINSKIHACCEPTORS> (74)
2
> <NUM_LIPINSKIHDONORS> (74)
1
> <NUM_RINGS> (74)
1
> <NUM_ROTATABLEBONDS> (74)
1
> <NUM_ROTATABLEBONDS_O> (74)
1
> <P1> (74)
2.67
> <SMILES> (74)
ON=Cc1ccc(Cl)cc1
$$$$
RDKit 2D
15 16 0 0 0 0 0 0 0 0999 V2000
0.2000 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5200 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2600 3.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9800 3.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6900 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4100 5.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3900 5.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6600 4.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9500 3.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7200 3.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4100 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3900 3.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6600 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9500 4.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9800 4.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 9 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
3 10 1 0
10 15 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
M END
> <AMW> (75)
198.26456
> <CLOGP> (75)
3.41
> <CP> (75)
3.268;-0P;4.71
> <CR> (75)
6.280;-0R;4.71
> <DAYLIGHT.FPG> (75)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (75)
3.268
> <FP> (75)
E8rHA47N6k1lWMSF5.gdCk..1;2048;67;128;52;1
> <ISM> (75)
COC(c1ccccc1)c2ccccc2
> <LIPINSKI_VIOLATIONS> (75)
0;0000
> <NUM_HACCEPTORS> (75)
1
> <NUM_HDONORS> (75)
0
> <NUM_HETEROATOMS> (75)
1
> <NUM_LIPINSKIHACCEPTORS> (75)
1
> <NUM_LIPINSKIHDONORS> (75)
0
> <NUM_RINGS> (75)
2
> <NUM_ROTATABLEBONDS> (75)
3
> <NUM_ROTATABLEBONDS_O> (75)
3
> <SMILES> (75)
COC(c1ccccc1)c2ccccc2
$$$$
RDKit 2D
22 24 0 0 0 0 0 0 0 0999 V2000
-1.3700 3.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1100 4.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1300 5.1800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5900 4.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5700 4.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2600 3.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2400 4.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5100 5.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8000 5.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8300 5.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3200 3.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6800 3.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9400 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2200 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7600 1.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0300 2.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8300 5.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5400 6.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2600 7.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2400 7.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5100 6.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8000 5.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 10 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
4 11 1 0
11 16 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
2 17 1 0
17 22 1 0
17 18 2 0
18 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
M END
> <AMW> (76)
287.36112
> <CLOGP> (76)
4.55
> <CP> (76)
4.177;-30P;4.71
> <CR> (76)
9.043;-0R;4.71
> <DAYLIGHT.FPG> (76)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (76)
4.177
> <FP> (76)
E11G22+A6k5+U1IG82M.8UXJ2G+W6Wi.eIq1U+N9fJg.2;2048;94;256;82;1
> <ISM> (76)
O=C(NC(c1ccccc1)c2ccccc2)c3ccccc3
> <LIPINSKI_VIOLATIONS> (76)
0;0000
> <NUM_HACCEPTORS> (76)
1
> <NUM_HDONORS> (76)
1
> <NUM_HETEROATOMS> (76)
2
> <NUM_LIPINSKIHACCEPTORS> (76)
2
> <NUM_LIPINSKIHDONORS> (76)
1
> <NUM_RINGS> (76)
3
> <NUM_ROTATABLEBONDS> (76)
4
> <NUM_ROTATABLEBONDS_O> (76)
5
> <SMILES> (76)
O=C(NC(c1ccccc1)c2ccccc2)c3ccccc3
$$$$
RDKit 2D
17 18 0 0 0 0 0 0 0 0999 V2000
-0.7200 1.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.3300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7200 1.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7200 3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7000 2.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3900 3.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3700 3.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6400 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9300 1.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9600 1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7200 3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7000 2.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9400 1.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9200 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6400 2.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3800 3.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4100 3.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 10 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
2 11 1 0
11 12 1 0
12 17 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
M CHG 1 2 1
M END
> <AMW> (77)
226.34154
> <CLOGP> (77)
-0.77
> <CP> (77)
-0.870;-57P;4.71
> <CR> (77)
7.512;-0R;4.71
> <DAYLIGHT.FPG> (77)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (77)
-0.870
> <FP> (77)
09I9A4+W8s0VXNS.92O3CE..1;2048;60;128;47;1
> <ISM> (77)
C[N+](C)(Cc1ccccc1)Cc2ccccc2
> <LIPINSKI_VIOLATIONS> (77)
0;0000
> <NUM_HACCEPTORS> (77)
0
> <NUM_HDONORS> (77)
0
> <NUM_HETEROATOMS> (77)
1
> <NUM_LIPINSKIHACCEPTORS> (77)
1
> <NUM_LIPINSKIHDONORS> (77)
0
> <NUM_RINGS> (77)
2
> <NUM_ROTATABLEBONDS> (77)
4
> <NUM_ROTATABLEBONDS_O> (77)
4
> <SMILES> (77)
C[N+](C)(Cc1ccccc1)Cc2ccccc2
$$$$
RDKit 2D
39 44 0 0 0 0 0 0 0 0999 V2000
-0.5700 9.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8400 8.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1300 7.5700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8500 7.8300 0.0000 Cu 0 0 0 0 0 0 0 0 0 0 0 0
0.5600 6.8800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2900 6.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2700 6.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5400 7.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8300 8.0900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5200 7.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2100 6.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1900 7.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4600 8.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7500 8.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7800 8.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0200 5.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7400 4.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4700 3.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4700 3.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2100 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9300 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9100 1.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1800 2.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1100 8.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4000 9.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6600 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6100 10.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8800 11.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1700 12.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2000 12.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0600 11.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8200 8.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5400 8.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5200 8.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2100 9.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1900 8.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4600 7.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7500 7.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7800 7.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0
1 2 1 0
2 3 2 0
3 4 1 0
4 9 1 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 1 0
8 9 2 0
8 10 1 0
10 15 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
6 16 1 0
16 17 2 3
17 18 1 0
18 23 1 0
18 19 2 0
19 20 1 0
20 21 2 0
21 22 1 0
22 23 2 0
4 24 1 0
24 25 2 0
25 26 1 0
26 31 1 0
26 27 2 0
27 28 1 0
28 29 2 0
29 30 1 0
30 31 2 0
2 32 1 0
32 33 2 3
33 34 1 0
34 39 1 0
34 35 2 0
35 36 1 0
36 37 2 0
37 38 1 0
38 39 2 0
M CHG 4 3 1 5 1 9 1 24 1
M END
> <AMW> (78)
564.13992
> <CLOGP> (78)
9.69
> <CP> (78)
9.924;-59P;4.71
> <CR> (78)
15.738;-61R;4.71
> <DAYLIGHT.FPG> (78)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (78)
9.924
> <FP> (78)
880m2.V0+8R5cqI.G26.8lF+tHp+3141uEbJwcmGIpKE.34GwYMWVEI2t5Fdc6Z.L0IE6Jc4aV.pUwwE.j7+5U..1;2048;205;512;182;1
> <ISM> (78)
C1C(=[O+][Cu]2([O+]=C(CC(=[O+]2)c3ccccc3)C=Cc4ccccc4)[O+]=C1c5ccccc5)C=Cc6ccccc6
> <LIPINSKI_VIOLATIONS> (78)
2;1001
> <NUM_HACCEPTORS> (78)
0
> <NUM_HDONORS> (78)
0
> <NUM_HETEROATOMS> (78)
5
> <NUM_LIPINSKIHACCEPTORS> (78)
4
> <NUM_LIPINSKIHDONORS> (78)
0
> <NUM_RINGS> (78)
6
> <NUM_ROTATABLEBONDS> (78)
6
> <NUM_ROTATABLEBONDS_O> (78)
6
> <SMILES> (78)
C1C(=[O+][Cu]2([O+]=C(CC(=[O+]2)c3ccccc3)C=Cc4ccccc4)[O+]=C1c5ccccc5)C=Cc6ccccc6
$$$$
RDKit 2D
12 13 0 0 0 0 0 0 0 0999 V2000
3.0200 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0500 2.4400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2900 3.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3200 2.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1200 1.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8600 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6100 2.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6000 2.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0200 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2700 3.6800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3900 3.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4100 3.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 12 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 11 2 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
M END
> <AMW> (79)
165.14852
> <CLOGP> (79)
1.93
> <CP> (79)
1.372;-0P;4.71
> <CR> (79)
4.393;-0R;4.71
> <DAYLIGHT.FPG> (79)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (79)
1.372
> <FP> (79)
a8P0I0FRswV3ZXGG067C92ZZ5vFy683UsYbrthGZdJo.2;2048;140;256;114;1
> <ISM> (79)
ON=Cc1ccc2OCOc2c1
> <LIPINSKI_VIOLATIONS> (79)
0;0000
> <NUM_HACCEPTORS> (79)
4
> <NUM_HDONORS> (79)
1
> <NUM_HETEROATOMS> (79)
4
> <NUM_LIPINSKIHACCEPTORS> (79)
4
> <NUM_LIPINSKIHDONORS> (79)
1
> <NUM_RINGS> (79)
2
> <NUM_ROTATABLEBONDS> (79)
1
> <NUM_ROTATABLEBONDS_O> (79)
1
> <SMILES> (79)
ON=Cc1ccc2OCOc2c1
$$$$
RDKit 2D
20 20 0 0 0 0 0 0 0 0999 V2000
-3.8600 6.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9700 5.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1000 6.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2100 5.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2100 6.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7000 5.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3100 5.0500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8200 5.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8200 6.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8500 5.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3400 5.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3500 5.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8600 5.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3600 6.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3500 6.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2300 4.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2300 4.1800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7300 3.2900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2500 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 1 0
7 8 1 0
8 9 2 0
8 10 1 0
10 15 2 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
6 16 1 0
16 17 2 0
16 18 1 0
18 19 1 0
19 20 1 0
M END
> <AMW> (80)
279.29272
> <CLOGP> (80)
1.19
> <CP> (80)
1.808;-0P;4.71
> <CR> (80)
7.181;-0R;4.71
> <DAYLIGHT.FPG> (80)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (80)
1.808
> <FP> (80)
+17vD4BJ6sRZhHIE0Ic6C+XR2uBqAWqFeKq1UVO0cJY.2;2048;129;256;108;1
> <ISM> (80)
CCOC(=O)C(NC(=O)c1ccccc1)C(=O)OCC
> <LIPINSKI_VIOLATIONS> (80)
0;0000
> <NUM_HACCEPTORS> (80)
5
> <NUM_HDONORS> (80)
1
> <NUM_HETEROATOMS> (80)
6
> <NUM_LIPINSKIHACCEPTORS> (80)
6
> <NUM_LIPINSKIHDONORS> (80)
1
> <NUM_RINGS> (80)
1
> <NUM_ROTATABLEBONDS> (80)
6
> <NUM_ROTATABLEBONDS_O> (80)
9
> <SMILES> (80)
CCOC(=O)C(NC(=O)c1ccccc1)C(=O)OCC
$$$$
RDKit 2D
8 8 0 0 0 0 0 0 0 0999 V2000
-2.0200 2.4100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0100 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5200 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4900 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0000 2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0200 2.4000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.5000 3.2800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5100 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 8 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 1 0
5 7 2 0
7 8 1 0
M END
> <AMW> (81)
128.56088
> <CLOGP> (81)
0.53
> <CP> (81)
1.154;-0P;4.71
> <CR> (81)
3.338;-0R;4.71
> <DAYLIGHT.FPG> (81)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (81)
1.154
> <FP> (81)
29c05u+8gU++Q7E2Z2EUO++10KFU6UL7E2U4kk6x.l2.2;2048;84;256;77;1
> <ISM> (81)
Nc1ccc(Cl)nc1
> <LIPINSKI_VIOLATIONS> (81)
0;0000
> <NUM_HACCEPTORS> (81)
2
> <NUM_HDONORS> (81)
1
> <NUM_HETEROATOMS> (81)
3
> <NUM_LIPINSKIHACCEPTORS> (81)
2
> <NUM_LIPINSKIHDONORS> (81)
2
> <NUM_RINGS> (81)
1
> <NUM_ROTATABLEBONDS> (81)
0
> <NUM_ROTATABLEBONDS_O> (81)
0
> <SMILES> (81)
Nc1ccc(Cl)nc1
$$$$
RDKit 2D
19 21 0 0 0 0 0 0 0 0999 V2000
1.0300 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7500 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4900 3.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5100 3.4800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2000 2.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0600 1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2500 4.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7300 4.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9700 5.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9500 5.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6700 5.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4100 4.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4400 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9800 5.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9500 4.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6700 5.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4100 6.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4400 6.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7200 6.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
4 7 1 0
7 8 1 0
8 13 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
7 14 1 0
14 19 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
M END
> <AMW> (82)
251.37148
> <CLOGP> (82)
4.74
> <CP> (82)
4.517;-0P;4.71
> <CR> (82)
8.174;-0R;4.71
> <DAYLIGHT.FPG> (82)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (82)
4.517
> <FP> (82)
E141AD1N6m1QU+IC02668UWR0GVaQWiEdGy1k2F7iFg.2;2048;114;256;93;1
> <ISM> (82)
C1CCN(CC1)C(c2ccccc2)c3ccccc3
> <LIPINSKI_VIOLATIONS> (82)
0;0000
> <NUM_HACCEPTORS> (82)
1
> <NUM_HDONORS> (82)
0
> <NUM_HETEROATOMS> (82)
1
> <NUM_LIPINSKIHACCEPTORS> (82)
1
> <NUM_LIPINSKIHDONORS> (82)
0
> <NUM_RINGS> (82)
3
> <NUM_ROTATABLEBONDS> (82)
3
> <NUM_ROTATABLEBONDS_O> (82)
3
> <SMILES> (82)
C1CCN(CC1)C(c2ccccc2)c3ccccc3
$$$$
RDKit 2D
18 19 0 0 0 0 0 0 0 0999 V2000
3.7800 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2800 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2600 2.4100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7500 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2700 4.1700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2500 4.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 4.1600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2600 3.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2700 3.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7700 4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7700 2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7800 2.4100 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.2600 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2500 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7300 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2800 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8000 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 17 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 16 2 0
9 10 1 0
10 11 1 0
10 12 2 0
12 13 1 0
12 14 1 0
14 15 2 0
15 16 1 0
16 17 1 0
17 18 1 0
M END
> <AMW> (83)
265.69592
> <CLOGP> (83)
4.44
> <CP> (83)
4.645;-0P;4.71
> <CR> (83)
6.854;-0R;4.71
> <DAYLIGHT.FPG> (83)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (83)
4.645
> <FP> (83)
3PkqAn+E5.+Ee9IET2A3Ckb2UPlM0WJ6u.ZJuEEq.m2F.g2tOZQe3E2k1+KM+X6cJ6qI2A.179BcGQ6O0Uo+4...1;2048;207;512;180;1
> <ISM> (83)
CCOC(=O)c1cnc2c(C)c(Cl)ccc2c1O
> <LIPINSKI_VIOLATIONS> (83)
0;0000
> <NUM_HACCEPTORS> (83)
4
> <NUM_HDONORS> (83)
1
> <NUM_HETEROATOMS> (83)
5
> <NUM_LIPINSKIHACCEPTORS> (83)
4
> <NUM_LIPINSKIHDONORS> (83)
1
> <NUM_RINGS> (83)
2
> <NUM_ROTATABLEBONDS> (83)
2
> <NUM_ROTATABLEBONDS_O> (83)
3
> <SMILES> (83)
CCOC(=O)c1cnc2c(C)c(Cl)ccc2c1O
$$$$
RDKit 2D
15 15 0 0 0 0 0 0 0 0999 V2000
-0.5800 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5600 1.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8200 2.7700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8000 3.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5200 2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1000 3.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3700 4.4700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1200 3.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6000 3.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5800 3.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8200 2.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8000 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5200 3.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2600 4.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2900 4.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
3 6 1 0
6 7 2 0
6 8 1 0
8 9 2 3
9 10 1 0
10 15 2 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
M END
> <AMW> (84)
203.28412
> <CLOGP> (84)
2.48
> <CP> (84)
2.759;-0P;4.71
> <CR> (84)
6.618;-0R;4.71
> <DAYLIGHT.FPG> (84)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (84)
2.759
> <FP> (84)
.0+HIe++6c++UFIE1Q6.OF.Z4H+UBWoEMKaDgVN0Ulw.2;2048;93;256;82;1
> <ISM> (84)
CCN(CC)C(=O)C=Cc1ccccc1
> <LIPINSKI_VIOLATIONS> (84)
0;0000
> <NUM_HACCEPTORS> (84)
1
> <NUM_HDONORS> (84)
0
> <NUM_HETEROATOMS> (84)
2
> <NUM_LIPINSKIHACCEPTORS> (84)
2
> <NUM_LIPINSKIHDONORS> (84)
0
> <NUM_RINGS> (84)
1
> <NUM_ROTATABLEBONDS> (84)
4
> <NUM_ROTATABLEBONDS_O> (84)
5
> <SMILES> (84)
CCN(CC)C(=O)C=Cc1ccccc1
$$$$
RDKit 2D
14 14 0 0 0 0 0 0 0 0999 V2000
3.0700 3.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1900 4.0300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7100 4.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6800 3.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3100 4.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4300 4.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4200 4.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3000 4.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3100 3.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4400 2.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4300 3.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1900 2.5400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1900 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0700 3.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
2 5 1 0
5 6 1 0
6 11 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
9 12 1 0
12 13 2 0
12 14 1 0
M CHG 3 2 1 12 1 14 -1
M END
> <AMW> (85)
195.24138
> <CLOGP> (85)
-4.86
> <CP> (85)
-2.695;-57P;4.71
> <CR> (85)
5.613;-0R;4.71
> <DAYLIGHT.FPG> (85)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (85)
-2.695
> <FP> (85)
.5B052+6Ak.3V+EE14c0S6XT4GFU6Wa.cpqbVUEUkFY.2;2048;98;256;82;1
> <ISM> (85)
C[N+](C)(C)Cc1ccc(cc1)[N+](=O)[O-]
> <LIPINSKI_VIOLATIONS> (85)
0;0000
> <NUM_HACCEPTORS> (85)
2
> <NUM_HDONORS> (85)
0
> <NUM_HETEROATOMS> (85)
4
> <NUM_LIPINSKIHACCEPTORS> (85)
4
> <NUM_LIPINSKIHDONORS> (85)
0
> <NUM_RINGS> (85)
1
> <NUM_ROTATABLEBONDS> (85)
3
> <NUM_ROTATABLEBONDS_O> (85)
3
> <SMILES> (85)
C[N+](C)(C)Cc1ccc(cc1)[N+](=O)[O-]
$$$$
RDKit 2D
14 14 0 0 0 0 0 0 0 0999 V2000
-3.0700 2.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1900 3.0600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6900 2.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7000 3.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3100 3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4300 3.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4600 2.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4200 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 2.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3100 3.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4400 3.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1900 3.5300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1900 4.5400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0700 3.0100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
2 5 1 0
5 6 1 0
6 11 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
10 12 1 0
12 13 2 0
12 14 1 0
M CHG 3 2 1 12 1 14 -1
M END
> <AMW> (86)
195.24138
> <CLOGP> (86)
-4.86
> <CP> (86)
-2.695;-57P;4.71
> <CR> (86)
5.613;-0R;4.71
> <DAYLIGHT.FPG> (86)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (86)
-2.695
> <FP> (86)
.bB052+6AkU3U+EE05c.S6XT4GFUsea.spqXVYEUkFY.2;2048;103;256;86;1
> <ISM> (86)
C[N+](C)(C)Cc1cccc(c1)[N+](=O)[O-]
> <LIPINSKI_VIOLATIONS> (86)
0;0000
> <NUM_HACCEPTORS> (86)
2
> <NUM_HDONORS> (86)
0
> <NUM_HETEROATOMS> (86)
4
> <NUM_LIPINSKIHACCEPTORS> (86)
4
> <NUM_LIPINSKIHDONORS> (86)
0
> <NUM_RINGS> (86)
1
> <NUM_ROTATABLEBONDS> (86)
3
> <NUM_ROTATABLEBONDS_O> (86)
3
> <SMILES> (86)
C[N+](C)(C)Cc1cccc(c1)[N+](=O)[O-]
$$$$
RDKit 2D
22 24 0 0 0 0 0 0 0 0999 V2000
-1.3700 3.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1100 4.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1300 5.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5900 4.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5700 4.7100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2600 3.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2400 4.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5100 5.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8000 5.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8300 5.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3200 3.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6800 3.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9400 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2200 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7600 1.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0300 2.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8300 5.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5400 6.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2600 7.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2400 7.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5100 6.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8000 5.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 10 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
4 11 1 0
11 16 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
2 17 1 0
17 22 1 0
17 18 2 0
18 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
M END
> <AMW> (87)
293.40876
> <CLOGP> (87)
4.37
> <CP> (87)
4.542;-0P;4.71
> <CR> (87)
9.137;-0R;4.71
> <DAYLIGHT.FPG> (87)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (87)
4.542
> <FP> (87)
U53HADXRMmJRVTJy0oQ68FXRCGVgSWbkfOzno2NGaFY.2;2048;159;256;123;1
> <ISM> (87)
O=C(CC(N1CCCCC1)c2ccccc2)c3ccccc3
> <LIPINSKI_VIOLATIONS> (87)
0;0000
> <NUM_HACCEPTORS> (87)
2
> <NUM_HDONORS> (87)
0
> <NUM_HETEROATOMS> (87)
2
> <NUM_LIPINSKIHACCEPTORS> (87)
2
> <NUM_LIPINSKIHDONORS> (87)
0
> <NUM_RINGS> (87)
3
> <NUM_ROTATABLEBONDS> (87)
5
> <NUM_ROTATABLEBONDS_O> (87)
5
> <SMILES> (87)
O=C(CC(N1CCCCC1)c2ccccc2)c3ccccc3
$$$$
RDKit 2D
18 19 0 0 0 0 0 0 0 0999 V2000
1.9700 3.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9900 2.7700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2500 3.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 2.5100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2600 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7300 1.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9900 4.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9500 3.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6600 4.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4000 5.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4300 5.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7300 5.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7300 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9600 4.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9500 4.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6600 4.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4300 3.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
4 6 1 0
3 7 1 0
7 12 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
3 13 1 0
13 18 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
M END
> <AMW> (88)
241.333
> <CLOGP> (88)
3.83
> <CP> (88)
3.276;-0P;4.71
> <CR> (88)
7.577;-0R;4.71
> <DAYLIGHT.FPG> (88)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (88)
3.276
> <FP> (88)
E15GA4+N6k1FU+EM42Ac8cWRaG+W6Wi.cEy1UEE7eNg.2;2048;95;256;84;1
> <ISM> (88)
COC(N(C)C)(c1ccccc1)c2ccccc2
> <LIPINSKI_VIOLATIONS> (88)
0;0000
> <NUM_HACCEPTORS> (88)
2
> <NUM_HDONORS> (88)
0
> <NUM_HETEROATOMS> (88)
2
> <NUM_LIPINSKIHACCEPTORS> (88)
2
> <NUM_LIPINSKIHDONORS> (88)
0
> <NUM_RINGS> (88)
2
> <NUM_ROTATABLEBONDS> (88)
4
> <NUM_ROTATABLEBONDS_O> (88)
4
> <SMILES> (88)
COC(N(C)C)(c1ccccc1)c2ccccc2
$$$$
RDKit 2D
13 13 0 0 0 0 0 0 0 0999 V2000
2.2000 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9500 2.5100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6600 3.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9600 2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7000 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2800 4.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5400 4.9900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0000 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9500 3.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6600 2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4000 1.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4300 1.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7300 2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 2 0
6 8 1 0
8 13 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
M END
> <AMW> (89)
177.24624
> <CLOGP> (89)
1.37
> <CP> (89)
1.805;-0P;4.71
> <CR> (89)
5.412;-0R;4.71
> <DAYLIGHT.FPG> (89)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (89)
1.805
> <FP> (89)
U0+H20+26WJJVLIo0o668+13CGVUAWYEeObnk.MGUFY.2;2048;91;256;83;1
> <ISM> (89)
CN(C)CCC(=O)c1ccccc1
> <LIPINSKI_VIOLATIONS> (89)
0;0000
> <NUM_HACCEPTORS> (89)
2
> <NUM_HDONORS> (89)
0
> <NUM_HETEROATOMS> (89)
2
> <NUM_LIPINSKIHACCEPTORS> (89)
2
> <NUM_LIPINSKIHDONORS> (89)
0
> <NUM_RINGS> (89)
1
> <NUM_ROTATABLEBONDS> (89)
4
> <NUM_ROTATABLEBONDS_O> (89)
4
> <SMILES> (89)
CN(C)CCC(=O)c1ccccc1
$$$$
RDKit 2D
12 11 0 0 0 0 0 0 0 0999 V2000
3.0400 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0200 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5200 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5000 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 3.2900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0100 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5200 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5300 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0400 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5100 4.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5300 4.1700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0100 5.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
5 10 1 0
10 11 2 0
10 12 1 0
M END
> <AMW> (90)
171.28288
> <CLOGP> (90)
2.46
> <CP> (90)
2.372;-0P;4.71
> <CR> (90)
5.220;-0R;4.71
> <DAYLIGHT.FPG> (90)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (90)
2.372
> <FP> (90)
2.+NW4.v1V+JsV2I5wSM0...1;2048;47;128;44;1
> <ISM> (90)
CCCCN(CCCC)C(=O)C
> <LIPINSKI_VIOLATIONS> (90)
0;0000
> <NUM_HACCEPTORS> (90)
1
> <NUM_HDONORS> (90)
0
> <NUM_HETEROATOMS> (90)
2
> <NUM_LIPINSKIHACCEPTORS> (90)
2
> <NUM_LIPINSKIHDONORS> (90)
0
> <NUM_RINGS> (90)
0
> <NUM_ROTATABLEBONDS> (90)
6
> <NUM_ROTATABLEBONDS_O> (90)
7
> <SMILES> (90)
CCCCN(CCCC)C(=O)C
$$$$
RDKit 2D
9 9 0 0 0 0 0 0 0 0999 V2000
-0.3400 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6100 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5800 2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8400 3.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1200 4.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1400 4.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1400 3.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1200 2.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8400 3.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 7 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 1 0
8 9 1 0
M END
> <AMW> (91)
122.1668
> <CLOGP> (91)
1.62
> <CP> (91)
1.553;-0P;4.71
> <CR> (91)
3.769;-0R;4.71
> <DAYLIGHT.FPG> (91)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (91)
1.553
> <FP> (91)
.0pHA5++6k.VWMSF5.AVDE..1;2048;49;128;42;1
> <ISM> (91)
Cc1ccccc1CO
> <LIPINSKI_VIOLATIONS> (91)
0;0000
> <NUM_HACCEPTORS> (91)
1
> <NUM_HDONORS> (91)
1
> <NUM_HETEROATOMS> (91)
1
> <NUM_LIPINSKIHACCEPTORS> (91)
1
> <NUM_LIPINSKIHDONORS> (91)
1
> <NUM_RINGS> (91)
1
> <NUM_ROTATABLEBONDS> (91)
1
> <NUM_ROTATABLEBONDS_O> (91)
1
> <SMILES> (91)
Cc1ccccc1CO
$$$$
RDKit 2D
11 10 0 0 0 0 0 0 0 0999 V2000
-0.6500 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3700 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1100 3.2300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8300 3.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8100 3.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1300 3.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1300 4.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1100 4.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3700 5.7100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8300 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8100 4.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
3 6 1 0
6 7 1 0
7 8 1 0
8 9 2 0
8 10 1 0
10 11 1 0
M END
> <AMW> (92)
159.22852
> <CLOGP> (92)
1.05
> <CP> (92)
1.557;-0P;4.71
> <CR> (92)
4.445;-0R;4.71
> <DAYLIGHT.FPG> (92)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (92)
1.557
> <FP> (92)
30dt846n0f+pdF2E1x868...1;2048;57;128;48;1
> <ISM> (92)
CCN(CC)CCC(=O)OC
> <LIPINSKI_VIOLATIONS> (92)
0;0000
> <NUM_HACCEPTORS> (92)
3
> <NUM_HDONORS> (92)
0
> <NUM_HETEROATOMS> (92)
3
> <NUM_LIPINSKIHACCEPTORS> (92)
3
> <NUM_LIPINSKIHDONORS> (92)
0
> <NUM_RINGS> (92)
0
> <NUM_ROTATABLEBONDS> (92)
5
> <NUM_ROTATABLEBONDS_O> (92)
6
> <SMILES> (92)
CCN(CC)CCC(=O)OC
$$$$
RDKit 2D
15 16 0 0 0 0 0 0 0 0999 V2000
-0.1000 1.5300 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.3600 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3600 3.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3400 2.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5800 1.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5600 1.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2800 2.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0200 3.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0500 3.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3400 2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5800 3.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5600 3.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2800 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0200 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0500 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 9 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
2 10 1 0
10 15 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
M END
> <AMW> (93)
216.70992
> <CLOGP> (93)
4.92
> <CP> (93)
4.651;-10P;4.71
> <CR> (93)
6.619;-0R;4.71
> <DAYLIGHT.FPG> (93)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (93)
4.651
> <FP> (93)
.0IbB470tl+reRT2ncQ+DE..1;2048;74;128;56;1
> <ISM> (93)
ClC(Cc1ccccc1)c2ccccc2
> <LIPINSKI_VIOLATIONS> (93)
0;0000
> <NUM_HACCEPTORS> (93)
0
> <NUM_HDONORS> (93)
0
> <NUM_HETEROATOMS> (93)
1
> <NUM_LIPINSKIHACCEPTORS> (93)
0
> <NUM_LIPINSKIHDONORS> (93)
0
> <NUM_RINGS> (93)
2
> <NUM_ROTATABLEBONDS> (93)
3
> <NUM_ROTATABLEBONDS_O> (93)
3
> <SMILES> (93)
ClC(Cc1ccccc1)c2ccccc2
$$$$
RDKit 2D
10 9 0 0 0 0 0 0 0 0999 V2000
-2.3200 1.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3400 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6200 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0800 3.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1000 3.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1600 4.4700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6200 2.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6000 3.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8600 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3200 2.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 1 0
8 9 2 0
8 10 1 0
M END
> <AMW> (94)
142.19796
> <CLOGP> (94)
1.45
> <CP> (94)
0.996;-0P;4.71
> <CR> (94)
3.959;-0R;4.71
> <DAYLIGHT.FPG> (94)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (94)
0.996
> <FP> (94)
JMNF2Qw04Fc.2;2048;29;64;25;1
> <ISM> (94)
CC(C)CC(=O)CC(=O)C
> <LIPINSKI_VIOLATIONS> (94)
0;0000
> <NUM_HACCEPTORS> (94)
2
> <NUM_HDONORS> (94)
0
> <NUM_HETEROATOMS> (94)
2
> <NUM_LIPINSKIHACCEPTORS> (94)
2
> <NUM_LIPINSKIHDONORS> (94)
0
> <NUM_RINGS> (94)
0
> <NUM_ROTATABLEBONDS> (94)
4
> <NUM_ROTATABLEBONDS_O> (94)
4
> <SMILES> (94)
CC(C)CC(=O)CC(=O)C
$$$$
RDKit 2D
9 8 0 0 0 0 0 0 0 0999 V2000
-1.0300 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5300 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0200 3.2900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5300 4.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5500 4.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5000 4.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5200 4.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5500 4.1700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
3 6 1 0
6 7 1 0
7 8 1 0
8 9 3 0
M END
> <AMW> (95)
126.20164
> <CLOGP> (95)
0.53
> <CP> (95)
0.934;-0P;4.71
> <CR> (95)
3.807;-0R;4.71
> <DAYLIGHT.FPG> (95)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (95)
0.934
> <FP> (95)
JO2N44FnWpU.2;2048;34;64;27;1
> <ISM> (95)
CCN(CC)CCC#N
> <LIPINSKI_VIOLATIONS> (95)
0;0000
> <NUM_HACCEPTORS> (95)
2
> <NUM_HDONORS> (95)
0
> <NUM_HETEROATOMS> (95)
2
> <NUM_LIPINSKIHACCEPTORS> (95)
2
> <NUM_LIPINSKIHDONORS> (95)
0
> <NUM_RINGS> (95)
0
> <NUM_ROTATABLEBONDS> (95)
4
> <NUM_ROTATABLEBONDS_O> (95)
4
> <SMILES> (95)
CCN(CC)CCC#N
$$$$
RDKit 2D
11 11 0 0 0 0 0 0 0 0999 V2000
-3.0700 2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1900 1.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3100 2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4600 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4200 2.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4300 3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3100 3.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1900 3.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0700 2.5100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4400 3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3100 3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 11 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 3 0
6 10 2 0
10 11 1 0
M END
> <AMW> (96)
147.1766
> <CLOGP> (96)
1.64
> <CP> (96)
1.483;-0P;4.71
> <CR> (96)
4.247;-0R;4.71
> <DAYLIGHT.FPG> (96)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (96)
1.483
> <FP> (96)
0GLrC4Hn6p+VqRTo10g+DE..1;2048;84;128;60;1
> <ISM> (96)
COc1ccc(CC#N)cc1
> <LIPINSKI_VIOLATIONS> (96)
0;0000
> <NUM_HACCEPTORS> (96)
2
> <NUM_HDONORS> (96)
0
> <NUM_HETEROATOMS> (96)
2
> <NUM_LIPINSKIHACCEPTORS> (96)
2
> <NUM_LIPINSKIHDONORS> (96)
0
> <NUM_RINGS> (96)
1
> <NUM_ROTATABLEBONDS> (96)
2
> <NUM_ROTATABLEBONDS_O> (96)
2
> <SMILES> (96)
COc1ccc(CC#N)cc1
$$$$
RDKit 2D
15 16 0 0 0 0 0 0 0 0999 V2000
-0.1000 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3600 2.5100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3600 3.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3400 2.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5800 1.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5600 1.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2800 2.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0200 3.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0500 3.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3400 2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5800 3.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5600 3.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2800 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0200 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0500 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 9 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
2 10 1 0
10 15 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
M END
> <AMW> (97)
197.27984
> <CLOGP> (97)
3.58
> <CP> (97)
4.075;-41P;4.71
> <CR> (97)
6.496;-0R;4.71
> <DAYLIGHT.FPG> (97)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (97)
4.075
> <FP> (97)
19Q1D4+XTy0VXPT2X3eVzE..1;2048;85;128;63;1
> <ISM> (97)
CN(Cc1ccccc1)c2ccccc2
> <LIPINSKI_VIOLATIONS> (97)
0;0000
> <NUM_HACCEPTORS> (97)
1
> <NUM_HDONORS> (97)
0
> <NUM_HETEROATOMS> (97)
1
> <NUM_LIPINSKIHACCEPTORS> (97)
1
> <NUM_LIPINSKIHDONORS> (97)
0
> <NUM_RINGS> (97)
2
> <NUM_ROTATABLEBONDS> (97)
3
> <NUM_ROTATABLEBONDS_O> (97)
3
> <P1> (97)
4.22
> <SMILES> (97)
CN(Cc1ccccc1)c2ccccc2
$$$$
RDKit 2D
13 13 0 0 0 0 0 0 0 0999 V2000
-3.2900 1.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7800 2.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7700 2.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2700 1.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2700 1.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2300 2.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2500 3.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2600 3.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2500 2.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2400 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2500 3.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2700 2.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2900 2.5400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 8 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
6 9 1 0
9 10 1 0
9 11 1 0
9 12 1 0
12 13 3 0
M END
> <AMW> (98)
175.23036
> <CLOGP> (98)
2.51
> <CP> (98)
2.191;-0P;4.71
> <CR> (98)
5.175;-0R;4.71
> <DAYLIGHT.FPG> (98)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (98)
2.191
> <FP> (98)
0GLrC4Hn6p+ZqRTp10g7Dk..1;2048;90;128;64;1
> <ISM> (98)
COc1ccc(cc1)C(C)(C)C#N
> <LIPINSKI_VIOLATIONS> (98)
0;0000
> <NUM_HACCEPTORS> (98)
2
> <NUM_HDONORS> (98)
0
> <NUM_HETEROATOMS> (98)
2
> <NUM_LIPINSKIHACCEPTORS> (98)
2
> <NUM_LIPINSKIHDONORS> (98)
0
> <NUM_RINGS> (98)
1
> <NUM_ROTATABLEBONDS> (98)
2
> <NUM_ROTATABLEBONDS_O> (98)
2
> <SMILES> (98)
COc1ccc(cc1)C(C)(C)C#N
$$$$
RDKit 2D
19 20 0 0 0 0 0 0 0 0999 V2000
0.7600 1.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2200 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4900 3.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2100 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9400 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5000 3.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4800 3.2200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2200 4.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1600 3.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8800 4.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6200 5.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 5.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9400 5.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2100 3.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9200 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6300 5.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6200 5.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8800 4.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1700 3.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
3 6 1 0
6 7 1 0
6 8 1 0
8 13 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
3 14 1 0
14 19 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
M END
> <AMW> (99)
254.37208
> <CLOGP> (99)
5.05
> <CP> (99)
4.837;-0P;4.71
> <CR> (99)
8.136;-0R;4.71
> <DAYLIGHT.FPG> (99)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (99)
4.837
> <FP> (99)
0075A07+dUF5WJFrq.Ac8U.BAm+.AW2E66b5kkOE2FY.2;2048;91;256;82;1
> <ISM> (99)
CCC(CC)(C(O)c1ccccc1)c2ccccc2
> <LIPINSKI_VIOLATIONS> (99)
0;0000
> <NUM_HACCEPTORS> (99)
1
> <NUM_HDONORS> (99)
1
> <NUM_HETEROATOMS> (99)
1
> <NUM_LIPINSKIHACCEPTORS> (99)
1
> <NUM_LIPINSKIHDONORS> (99)
1
> <NUM_RINGS> (99)
2
> <NUM_ROTATABLEBONDS> (99)
5
> <NUM_ROTATABLEBONDS_O> (99)
5
> <SMILES> (99)
CCC(CC)(C(O)c1ccccc1)c2ccccc2
$$$$
RDKit 2D
18 19 0 0 0 0 0 0 0 0999 V2000
0.5800 1.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1400 2.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1200 2.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8400 3.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5400 4.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2700 4.8300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2400 4.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5200 3.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8100 2.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1400 3.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1200 3.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3800 4.9300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8400 3.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5400 2.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2700 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2400 1.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5200 2.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8100 3.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 3
3 4 1 0
4 9 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
2 10 1 0
10 11 1 0
11 12 2 0
11 13 1 0
13 18 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
M END
> <AMW> (100)
238.28596
> <CLOGP> (100)
4.36
> <CP> (100)
4.413;-41P;4.71
> <CR> (100)
7.294;-0R;4.71
> <DAYLIGHT.FPG> (100)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (100)
4.413
> <FP> (100)
+G7mBuXJAk3JUKoEC2QkCk1h2n5.EWYEuMa9wkMWMlo.2;2048;116;256;102;1
> <ISM> (100)
CC(=Cc1ccccc1)OC(=O)c2ccccc2
> <LIPINSKI_VIOLATIONS> (100)
0;0000
> <NUM_HACCEPTORS> (100)
2
> <NUM_HDONORS> (100)
0
> <NUM_HETEROATOMS> (100)
2
> <NUM_LIPINSKIHACCEPTORS> (100)
2
> <NUM_LIPINSKIHDONORS> (100)
0
> <NUM_RINGS> (100)
2
> <NUM_ROTATABLEBONDS> (100)
3
> <NUM_ROTATABLEBONDS_O> (100)
4
> <SMILES> (100)
CC(=Cc1ccccc1)OC(=O)c2ccccc2
$$$$
RDKit 2D
8 7 0 0 0 0 0 0 0 0999 V2000
0.8800 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 3.0500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8800 3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7600 3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8800 3.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7600 3.0300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8800 4.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
3 6 1 0
6 7 2 0
6 8 1 0
M END
> <AMW> (101)
115.17536
> <CLOGP> (101)
0.50
> <CP> (101)
0.256;-0P;4.71
> <CR> (101)
3.365;-0R;4.71
> <DAYLIGHT.FPG> (101)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (101)
0.256
> <FP> (101)
IS+N25TnXVU.2;2048;34;64;29;1
> <ISM> (101)
CCN(CC)C(=O)C
> <LIPINSKI_VIOLATIONS> (101)
0;0000
> <NUM_HACCEPTORS> (101)
1
> <NUM_HDONORS> (101)
0
> <NUM_HETEROATOMS> (101)
2
> <NUM_LIPINSKIHACCEPTORS> (101)
2
> <NUM_LIPINSKIHDONORS> (101)
0
> <NUM_RINGS> (101)
0
> <NUM_ROTATABLEBONDS> (101)
2
> <NUM_ROTATABLEBONDS_O> (101)
3
> <P1> (101)
0.34
> <SMILES> (101)
CCN(CC)C(=O)C
$$$$
RDKit 2D
18 19 0 0 0 0 0 0 0 0999 V2000
3.5200 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8000 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8200 1.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1000 2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1200 2.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6000 3.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5800 2.8900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2700 3.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2500 3.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5200 2.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8100 1.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8400 1.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3300 4.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6400 4.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9100 5.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2000 6.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7700 5.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0400 4.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 12 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
6 13 1 0
13 18 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
M END
> <AMW> (102)
247.38064
> <CLOGP> (102)
4.29
> <CP> (102)
4.708;-0P;4.71
> <CR> (102)
7.671;-0R;4.71
> <DAYLIGHT.FPG> (102)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (102)
4.708
> <FP> (102)
+HBLAjXN6m+RU3KSi2As8sWRyHVixWaMjGy1kIP.YFY.2;2048;158;256;118;1
> <ISM> (102)
CCCCOC(N1CCCCC1)c2ccccc2
> <LIPINSKI_VIOLATIONS> (102)
0;0000
> <NUM_HACCEPTORS> (102)
2
> <NUM_HDONORS> (102)
0
> <NUM_HETEROATOMS> (102)
2
> <NUM_LIPINSKIHACCEPTORS> (102)
2
> <NUM_LIPINSKIHDONORS> (102)
0
> <NUM_RINGS> (102)
2
> <NUM_ROTATABLEBONDS> (102)
6
> <NUM_ROTATABLEBONDS_O> (102)
6
> <SMILES> (102)
CCCCOC(N1CCCCC1)c2ccccc2
$$$$
RDKit 2D
13 12 0 0 0 0 0 0 0 0999 V2000
4.0200 1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0400 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3200 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3400 1.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6200 2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3600 2.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0800 3.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0600 2.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7800 3.6100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7600 3.3400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0200 2.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5100 4.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2300 5.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
9 12 1 0
12 13 1 0
M END
> <AMW> (103)
185.35312
> <CLOGP> (103)
4.46
> <CP> (103)
4.779;-0P;4.71
> <CR> (103)
6.112;-0R;4.71
> <DAYLIGHT.FPG> (103)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (103)
4.779
> <FP> (103)
JO6N5CFraVU.2;2048;39;64;29;1
> <ISM> (103)
CCCCCCCCN(CC)CC
> <LIPINSKI_VIOLATIONS> (103)
0;0000
> <NUM_HACCEPTORS> (103)
1
> <NUM_HDONORS> (103)
0
> <NUM_HETEROATOMS> (103)
1
> <NUM_LIPINSKIHACCEPTORS> (103)
1
> <NUM_LIPINSKIHDONORS> (103)
0
> <NUM_RINGS> (103)
0
> <NUM_ROTATABLEBONDS> (103)
9
> <NUM_ROTATABLEBONDS_O> (103)
9
> <SMILES> (103)
CCCCCCCCN(CC)CC
$$$$
RDKit 2D
11 11 0 0 0 0 0 0 0 0999 V2000
-2.3100 2.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3300 2.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0700 3.6600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0900 3.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1700 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6300 3.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3400 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0600 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0400 1.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3100 2.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6000 3.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
4 6 1 0
6 11 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
M END
> <AMW> (104)
150.22056
> <CLOGP> (104)
2.68
> <CP> (104)
2.758;-0P;4.71
> <CR> (104)
4.697;-0R;4.71
> <DAYLIGHT.FPG> (104)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (104)
2.758
> <FP> (104)
+OxnA4+H6l+laQSHD.AlCk..1;2048;72;128;56;1
> <ISM> (104)
CCOC(C)c1ccccc1
> <LIPINSKI_VIOLATIONS> (104)
0;0000
> <NUM_HACCEPTORS> (104)
1
> <NUM_HDONORS> (104)
0
> <NUM_HETEROATOMS> (104)
1
> <NUM_LIPINSKIHACCEPTORS> (104)
1
> <NUM_LIPINSKIHDONORS> (104)
0
> <NUM_RINGS> (104)
1
> <NUM_ROTATABLEBONDS> (104)
3
> <NUM_ROTATABLEBONDS_O> (104)
3
> <SMILES> (104)
CCOC(C)c1ccccc1
$$$$
RDKit 2D
9 8 0 0 0 0 0 0 0 0999 V2000
0.4400 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4400 2.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4400 3.0500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3200 3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2000 3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4400 3.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4400 4.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3200 3.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2000 3.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
3 6 1 0
6 7 2 0
6 8 1 0
8 9 1 0
M END
> <AMW> (105)
129.20224
> <CLOGP> (105)
0.99
> <CP> (105)
0.785;-0P;4.71
> <CR> (105)
3.828;-0R;4.71
> <DAYLIGHT.FPG> (105)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (105)
0.785
> <FP> (105)
JSFN45TnXVU.2;2048;40;64;32;1
> <ISM> (105)
CCN(CC)C(=O)CC
> <LIPINSKI_VIOLATIONS> (105)
0;0000
> <NUM_HACCEPTORS> (105)
1
> <NUM_HDONORS> (105)
0
> <NUM_HETEROATOMS> (105)
2
> <NUM_LIPINSKIHACCEPTORS> (105)
2
> <NUM_LIPINSKIHDONORS> (105)
0
> <NUM_RINGS> (105)
0
> <NUM_ROTATABLEBONDS> (105)
3
> <NUM_ROTATABLEBONDS_O> (105)
4
> <SMILES> (105)
CCN(CC)C(=O)CC
$$$$
RDKit 2D
17 17 0 0 0 0 0 0 0 0999 V2000
3.8000 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3000 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2800 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7700 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 3.2900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2500 4.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 4.1700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2600 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2800 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7900 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8000 2.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7600 5.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7600 5.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2800 5.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7700 6.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7600 6.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2600 5.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
6 12 1 0
12 17 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
M END
> <AMW> (106)
236.35436
> <CLOGP> (106)
4.39
> <CP> (106)
4.822;-0P;4.71
> <CR> (106)
7.169;-0R;4.71
> <DAYLIGHT.FPG> (106)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (106)
4.822
> <FP> (106)
+OxLA4VH6lVpXQSFjDAtCk..1;2048;87;128;64;1
> <ISM> (106)
CCCCOC(OCCCC)c1ccccc1
> <LIPINSKI_VIOLATIONS> (106)
0;0000
> <NUM_HACCEPTORS> (106)
2
> <NUM_HDONORS> (106)
0
> <NUM_HETEROATOMS> (106)
2
> <NUM_LIPINSKIHACCEPTORS> (106)
2
> <NUM_LIPINSKIHDONORS> (106)
0
> <NUM_RINGS> (106)
1
> <NUM_ROTATABLEBONDS> (106)
9
> <NUM_ROTATABLEBONDS_O> (106)
9
> <SMILES> (106)
CCCCOC(OCCCC)c1ccccc1
$$$$
RDKit 2D
11 11 0 0 0 0 0 0 0 0999 V2000
1.8200 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3200 2.4100 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0
2.1900 2.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4400 1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8100 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1900 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6800 4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6800 4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1900 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7000 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6900 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
2 5 1 0
5 6 1 0
6 11 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
M END
> <AMW> (107)
164.32254
> <CLOGP> (107)
4.43
> <CP> (107)
4.132;-20P;4.71
> <CR> (107)
5.430;-0R;4.71
> <DAYLIGHT.FPG> (107)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (107)
4.132
> <FP> (107)
.WQ1AR+e6kMUeMzU1+M+CE..1;2048;54;128;45;1
> <ISM> (107)
C[Si](C)(C)Cc1ccccc1
> <LIPINSKI_VIOLATIONS> (107)
0;0000
> <NUM_HACCEPTORS> (107)
0
> <NUM_HDONORS> (107)
0
> <NUM_HETEROATOMS> (107)
1
> <NUM_LIPINSKIHACCEPTORS> (107)
0
> <NUM_LIPINSKIHDONORS> (107)
0
> <NUM_RINGS> (107)
1
> <NUM_ROTATABLEBONDS> (107)
2
> <NUM_ROTATABLEBONDS_O> (107)
2
> <P1> (107)
4.13
> <SMILES> (107)
C[Si](C)(C)Cc1ccccc1
$$$$
RDKit 2D
23 24 0 0 0 0 0 0 0 0999 V2000
-4.9900 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7300 3.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 4.0400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4900 5.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2200 5.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0300 3.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0500 3.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3300 2.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3500 3.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3700 2.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3500 2.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0700 1.9700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0500 2.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7600 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7300 1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9900 2.7800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2700 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5300 4.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8100 5.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0700 6.1600 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.8200 4.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5500 3.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2600 3.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
3 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 23 2 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 23 1 0
17 18 1 0
18 19 2 0
19 20 1 0
19 21 1 0
21 22 2 0
22 23 1 0
M END
> <AMW> (108)
333.90424
> <CLOGP> (108)
5.06
> <CP> (108)
5.809;-0P;4.71
> <CR> (108)
10.032;-0R;4.71
> <DAYLIGHT.FPG> (108)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (108)
5.809
> <FP> (108)
29s04V.EbU+2c7..32I2M.VW0GHE6mTkEGtokEMkam2E.Y2RMYAe2+2mZ+K61WcsL.IVG4EH09B6u.60+.m14...1;2048;176;512;156;1
> <ISM> (108)
CCN(CC)CCCCCCNc1ccnc2cc(Cl)ccc12
> <LIPINSKI_VIOLATIONS> (108)
1;0001
> <NUM_HACCEPTORS> (108)
3
> <NUM_HDONORS> (108)
1
> <NUM_HETEROATOMS> (108)
4
> <NUM_LIPINSKIHACCEPTORS> (108)
3
> <NUM_LIPINSKIHDONORS> (108)
1
> <NUM_RINGS> (108)
2
> <NUM_ROTATABLEBONDS> (108)
10
> <NUM_ROTATABLEBONDS_O> (108)
10
> <SMILES> (108)
CCN(CC)CCCCCCNc1ccnc2cc(Cl)ccc12
$$$$
RDKit 2D
12 12 0 0 0 0 0 0 0 0999 V2000
1.8500 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5900 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3100 3.2300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6100 2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1000 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0700 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7900 1.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3300 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3100 3.5400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6100 3.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8700 4.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3700 3.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 12 2 0
4 5 1 0
5 6 2 0
6 7 1 0
6 8 1 0
8 9 1 0
8 10 2 0
10 11 1 0
10 12 1 0
M END
> <AMW> (109)
164.20408
> <CLOGP> (109)
2.29
> <CP> (109)
2.353;-0P;4.71
> <CR> (109)
4.733;-0R;4.71
> <DAYLIGHT.FPG> (109)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (109)
2.353
> <FP> (109)
2STrA4+K6p5dmSSxbkB1CE..1;2048;81;128;65;1
> <ISM> (109)
CC(=O)c1cc(C)c(O)c(C)c1
> <LIPINSKI_VIOLATIONS> (109)
0;0000
> <NUM_HACCEPTORS> (109)
2
> <NUM_HDONORS> (109)
1
> <NUM_HETEROATOMS> (109)
2
> <NUM_LIPINSKIHACCEPTORS> (109)
2
> <NUM_LIPINSKIHDONORS> (109)
1
> <NUM_RINGS> (109)
1
> <NUM_ROTATABLEBONDS> (109)
1
> <NUM_ROTATABLEBONDS_O> (109)
1
> <SMILES> (109)
CC(=O)c1cc(C)c(O)c(C)c1
$$$$
RDKit 2D
19 19 0 0 0 0 0 0 0 0999 V2000
-4.3000 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7900 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7800 2.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2700 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7700 4.1600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2600 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7600 2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2400 2.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7400 3.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2600 4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7600 3.2600 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.7500 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7600 4.2700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7800 3.2600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2900 4.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7800 5.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2800 2.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3000 2.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 11 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
9 12 1 0
12 13 2 0
12 14 2 0
12 15 1 0
15 16 1 0
16 17 1 0
15 18 1 0
18 19 1 0
M END
> <AMW> (110)
285.3642
> <CLOGP> (110)
2.91
> <CP> (110)
2.893;-0P;4.71
> <CR> (110)
7.365;-0R;4.71
> <DAYLIGHT.FPG> (110)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (110)
2.893
> <FP> (110)
+G7rAC7J6eRFsPKES3ioCkXRgv+UAeakenq1YNM1UFY.2;2048;154;256;113;1
> <ISM> (110)
CCOC(=O)c1ccc(cc1)S(=O)(=O)N(CC)CC
> <LIPINSKI_VIOLATIONS> (110)
0;0000
> <NUM_HACCEPTORS> (110)
4
> <NUM_HDONORS> (110)
0
> <NUM_HETEROATOMS> (110)
6
> <NUM_LIPINSKIHACCEPTORS> (110)
5
> <NUM_LIPINSKIHDONORS> (110)
0
> <NUM_RINGS> (110)
1
> <NUM_ROTATABLEBONDS> (110)
6
> <NUM_ROTATABLEBONDS_O> (110)
7
> <SMILES> (110)
CCOC(=O)c1ccc(cc1)S(=O)(=O)N(CC)CC
$$$$
RDKit 2D
9 9 0 0 0 0 0 0 0 0999 V2000
1.3600 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1000 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8200 3.2300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1200 2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1200 3.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1000 3.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8200 3.2800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5600 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5900 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 9 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
M END
> <AMW> (111)
121.13872
> <CLOGP> (111)
0.49
> <CP> (111)
0.480;-0P;4.71
> <CR> (111)
3.441;-0R;4.71
> <DAYLIGHT.FPG> (111)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (111)
0.480
> <FP> (111)
A9V02m246U++Y4IIbIMc8++.AG+0.WKFuAU1Uksi.lY.2;2048;89;256;78;1
> <ISM> (111)
CC(=O)c1ccncc1
> <LIPINSKI_VIOLATIONS> (111)
0;0000
> <NUM_HACCEPTORS> (111)
2
> <NUM_HDONORS> (111)
0
> <NUM_HETEROATOMS> (111)
2
> <NUM_LIPINSKIHACCEPTORS> (111)
2
> <NUM_LIPINSKIHDONORS> (111)
0
> <NUM_RINGS> (111)
1
> <NUM_ROTATABLEBONDS> (111)
1
> <NUM_ROTATABLEBONDS_O> (111)
1
> <P1> (111)
0.47
> <SMILES> (111)
CC(=O)c1ccncc1
$$$$
RDKit 2D
15 15 0 0 0 0 0 0 0 0999 V2000
-2.9000 3.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8900 3.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3800 4.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3700 4.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3600 5.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1100 3.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9900 2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8800 3.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3800 2.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8800 4.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9000 3.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3900 2.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3900 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3900 2.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9000 1.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 14 2 0
2 3 1 0
3 4 2 0
4 5 1 0
4 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
8 10 1 0
8 11 1 0
6 12 2 0
12 13 1 0
12 14 1 0
14 15 1 0
M CHG 1 8 1
M END
> <AMW> (112)
206.3513
> <CLOGP> (112)
-0.28
> <CP> (112)
-0.592;-57P;4.71
> <CR> (112)
6.856;-0R;4.71
> <DAYLIGHT.FPG> (112)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (112)
-0.592
> <FP> (112)
09I9A57W8s0lXPS6X28FCE..1;2048;66;128;51;1
> <ISM> (112)
Cc1cc(C)c(C[N+](C)(C)C)c(C)c1C
> <LIPINSKI_VIOLATIONS> (112)
0;0000
> <NUM_HACCEPTORS> (112)
0
> <NUM_HDONORS> (112)
0
> <NUM_HETEROATOMS> (112)
1
> <NUM_LIPINSKIHACCEPTORS> (112)
1
> <NUM_LIPINSKIHDONORS> (112)
0
> <NUM_RINGS> (112)
1
> <NUM_ROTATABLEBONDS> (112)
2
> <NUM_ROTATABLEBONDS_O> (112)
2
> <SMILES> (112)
Cc1cc(C)c(C[N+](C)(C)C)c(C)c1C
$$$$
RDKit 2D
8 7 0 0 0 0 0 0 0 0999 V2000
1.7600 2.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8800 1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5100 1.5300 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0.5200 3.2900 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.8800 2.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7600 2.4100 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.8700 3.9300 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 1 0
3 6 1 0
6 7 1 0
6 8 1 0
M END
> <AMW> (113)
132.05776
> <CLOGP> (113)
0.63
> <CP> (113)
0.326;-0P;4.71
> <CR> (113)
1.784;-0R;4.71
> <DAYLIGHT.FPG> (113)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (113)
0.326
> <FP> (113)
JMBEgym1bJk.2;2048;37;64;31;1
> <ISM> (113)
OCC(F)(F)C(F)F
> <LIPINSKI_VIOLATIONS> (113)
0;0000
> <NUM_HACCEPTORS> (113)
1
> <NUM_HDONORS> (113)
1
> <NUM_HETEROATOMS> (113)
5
> <NUM_LIPINSKIHACCEPTORS> (113)
1
> <NUM_LIPINSKIHDONORS> (113)
1
> <NUM_RINGS> (113)
0
> <NUM_ROTATABLEBONDS> (113)
2
> <NUM_ROTATABLEBONDS_O> (113)
2
> <SMILES> (113)
OCC(F)(F)C(F)F
$$$$
RDKit 2D
14 13 0 0 0 0 0 0 0 0999 V2000
2.6800 2.9700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9600 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9800 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7200 1.5300 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1.2500 3.4900 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2600 1.7900 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0.2700 3.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.9800 3.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2400 2.0500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.7100 4.0100 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.9600 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6800 2.5600 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.2200 4.2700 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 1 0
3 6 1 0
6 7 1 0
6 8 1 0
6 9 1 0
9 10 1 0
9 11 1 0
9 12 1 0
12 13 1 0
12 14 1 0
M END
> <AMW> (114)
232.07336
> <CLOGP> (114)
2.56
> <CP> (114)
0.796;-0P;4.71
> <CR> (114)
2.773;-0R;4.71
> <DAYLIGHT.FPG> (114)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (114)
0.796
> <FP> (114)
2UBIg2.13JFJUE.HfQ9NH...1;2048;47;128;44;1
> <ISM> (114)
OCC(F)(F)C(F)(F)C(F)(F)C(F)F
> <LIPINSKI_VIOLATIONS> (114)
0;0000
> <NUM_HACCEPTORS> (114)
1
> <NUM_HDONORS> (114)
1
> <NUM_HETEROATOMS> (114)
9
> <NUM_LIPINSKIHACCEPTORS> (114)
1
> <NUM_LIPINSKIHDONORS> (114)
1
> <NUM_RINGS> (114)
0
> <NUM_ROTATABLEBONDS> (114)
4
> <NUM_ROTATABLEBONDS_O> (114)
4
> <SMILES> (114)
OCC(F)(F)C(F)(F)C(F)(F)C(F)F
$$$$
RDKit 2D
20 19 0 0 0 0 0 0 0 0999 V2000
3.6600 2.9700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9400 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9600 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7000 1.5300 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2.2300 3.4900 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0.9800 2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7200 1.7900 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1.2500 3.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 3.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2600 2.0500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0.2700 4.0100 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.9800 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2400 2.3000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.7100 4.2700 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.9600 3.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2200 2.5600 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.6900 4.5300 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.9400 3.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6600 3.0800 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.2000 4.7900 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 1 0
3 6 1 0
6 7 1 0
6 8 1 0
6 9 1 0
9 10 1 0
9 11 1 0
9 12 1 0
12 13 1 0
12 14 1 0
12 15 1 0
15 16 1 0
15 17 1 0
15 18 1 0
18 19 1 0
18 20 1 0
M END
> <AMW> (115)
332.08896
> <CLOGP> (115)
4.50
> <CP> (115)
1.266;-0P;4.71
> <CR> (115)
3.763;-0R;4.71
> <DAYLIGHT.FPG> (115)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (115)
1.266
> <FP> (115)
2UBIgAU1ZJFJWE2HfQ9NH...1;2048;56;128;49;1
> <ISM> (115)
OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
> <LIPINSKI_VIOLATIONS> (115)
0;0000
> <NUM_HACCEPTORS> (115)
1
> <NUM_HDONORS> (115)
1
> <NUM_HETEROATOMS> (115)
13
> <NUM_LIPINSKIHACCEPTORS> (115)
1
> <NUM_LIPINSKIHDONORS> (115)
1
> <NUM_RINGS> (115)
0
> <NUM_ROTATABLEBONDS> (115)
6
> <NUM_ROTATABLEBONDS_O> (115)
6
> <SMILES> (115)
OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
$$$$
RDKit 2D
35 34 0 0 0 0 0 0 0 0999 V2000
7.1900 3.5600 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
6.4700 2.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7300 1.8600 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
5.4900 3.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7600 4.0800 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
5.2300 2.1200 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
4.5100 3.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7800 4.3400 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
4.2500 2.3800 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
3.5300 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8000 4.6000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
3.2700 2.6400 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2.5500 3.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8300 3.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8500 3.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1300 2.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5900 4.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3900 4.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6500 5.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6300 5.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8900 6.8700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3500 5.1600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3300 5.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0500 4.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7700 5.4100 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.3200 3.9600 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.7700 3.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4900 4.6800 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.0400 3.2300 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.4900 3.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2100 3.9500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.7600 2.5100 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.2100 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1900 2.7800 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.9400 1.5300 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
4 6 1 0
4 7 1 0
7 8 1 0
7 9 1 0
7 10 1 0
10 11 1 0
10 12 1 0
10 13 1 0
13 14 1 0
14 15 1 0
15 16 2 0
15 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 2 0
20 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
24 26 1 0
24 27 1 0
27 28 1 0
27 29 1 0
27 30 1 0
31 30 1 0
32 30 1 0
33 30 1 0
33 34 1 0
33 35 1 0
M END
> <AMW> (116)
560.23228
> <CLOGP> (116)
7.29
> <CP> (116)
4.179;-0P;4.71
> <CR> (116)
7.760;-0R;4.71
> <DAYLIGHT.FPG> (116)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (116)
4.179
> <FP> (116)
5WBYgE2NJA+JZ.IFaI764+.7SE+E.V2J6.C3.WT0YIk.2;2048;92;256;80;1
> <ISM> (116)
FC(F)C(F)(F)C(F)(F)C(F)(F)COC(=O)CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
> <LIPINSKI_VIOLATIONS> (116)
1;1000
> <NUM_HACCEPTORS> (116)
4
> <NUM_HDONORS> (116)
0
> <NUM_HETEROATOMS> (116)
20
> <NUM_LIPINSKIHACCEPTORS> (116)
4
> <NUM_LIPINSKIHDONORS> (116)
0
> <NUM_RINGS> (116)
0
> <NUM_ROTATABLEBONDS> (116)
14
> <NUM_ROTATABLEBONDS_O> (116)
16
> <SMILES> (116)
FC(F)C(F)(F)C(F)(F)C(F)(F)COC(=O)CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
$$$$
RDKit 2D
36 35 0 0 0 0 0 0 0 0999 V2000
1.3300 4.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4400 4.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4400 4.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3200 4.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3300 3.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1900 4.5800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0800 4.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9500 4.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4700 3.7100 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.4300 5.4700 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.8400 5.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3400 4.2100 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.3200 5.9800 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.7200 5.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2200 4.7200 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.2000 6.4900 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.5900 6.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4700 5.6100 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.5900 7.1300 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0.4400 3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3200 2.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1900 3.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0800 2.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9500 3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4500 2.1700 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
3.4400 3.9400 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
4.8400 3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3400 2.6800 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
4.3200 4.4400 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
5.7200 4.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2200 3.1900 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 4.9500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
6.5900 4.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4700 4.0600 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
6.5900 5.5800 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
8 10 1 0
8 11 1 0
11 12 1 0
11 13 1 0
11 14 1 0
14 15 1 0
14 16 1 0
14 17 1 0
17 18 1 0
17 19 1 0
2 20 1 0
20 21 1 0
21 22 2 0
21 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
25 27 1 0
25 28 1 0
28 29 1 0
28 30 1 0
28 31 1 0
31 32 1 0
31 33 1 0
31 34 1 0
34 35 1 0
34 36 1 0
M END
> <AMW> (117)
574.25916
> <CLOGP> (117)
7.71
> <CP> (117)
4.578;-0P;4.71
> <CR> (117)
8.224;-0R;4.71
> <DAYLIGHT.FPG> (117)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (117)
4.578
> <FP> (117)
5WBYgE2NJA+JZ.IFaI764V.7SE+E.V2J6.C3.WT0YIk.2;2048;93;256;81;1
> <ISM> (117)
CC(CC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)CC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
> <LIPINSKI_VIOLATIONS> (117)
1;1000
> <NUM_HACCEPTORS> (117)
4
> <NUM_HDONORS> (117)
0
> <NUM_HETEROATOMS> (117)
20
> <NUM_LIPINSKIHACCEPTORS> (117)
4
> <NUM_LIPINSKIHDONORS> (117)
0
> <NUM_RINGS> (117)
0
> <NUM_ROTATABLEBONDS> (117)
14
> <NUM_ROTATABLEBONDS_O> (117)
16
> <SMILES> (117)
CC(CC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)CC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
$$$$
RDKit 2D
51 50 0 0 0 0 0 0 0 0999 V2000
-0.0300 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0300 2.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0000 2.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9000 2.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4900 3.4200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0300 4.3000 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0
0.8600 4.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7400 4.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6200 4.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6100 3.7600 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2.1100 5.6600 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
3.6300 4.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6200 3.7600 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
3.6300 5.7900 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
4.6600 4.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6400 3.7600 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
4.6600 5.7900 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
5.6800 4.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6600 3.7600 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
5.6800 5.7900 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
6.7000 4.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6800 3.7600 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
6.7000 5.7900 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
7.7200 4.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6000 4.2600 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
8.2300 5.6600 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.9000 3.7900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7800 4.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6600 3.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6500 4.8000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.1500 2.9000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.6700 3.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6600 4.8000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.6700 2.7700 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.6800 3.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6800 4.8000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.6800 2.7700 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.7000 3.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6800 4.8000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.7000 2.7700 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.7000 3.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7000 4.8000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.7000 2.7700 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.7200 3.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6000 3.2800 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-8.2200 4.6700 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.5200 5.1800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0100 6.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8900 6.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0000 6.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0100 7.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
2 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
9 11 1 0
9 12 1 0
12 13 1 0
12 14 1 0
12 15 1 0
15 16 1 0
15 17 1 0
15 18 1 0
18 19 1 0
18 20 1 0
18 21 1 0
21 22 1 0
21 23 1 0
21 24 1 0
24 25 1 0
24 26 1 0
6 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
29 31 1 0
29 32 1 0
32 33 1 0
32 34 1 0
32 35 1 0
35 36 1 0
35 37 1 0
35 38 1 0
38 39 1 0
38 40 1 0
38 41 1 0
41 42 1 0
41 43 1 0
41 44 1 0
44 45 1 0
44 46 1 0
6 47 1 0
47 48 1 0
48 49 1 0
48 50 1 0
48 51 1 0
M END
> <AMW> (118)
836.47726
> <CLOGP> (118)
11.06
> <CP> (118)
7.285;-59P;4.71
> <CR> (118)
12.002;-0R;4.71
> <DAYLIGHT.FPG> (118)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (118)
7.285
> <FP> (118)
2W75g.6+V2+Ju..JW.d8En4F3ED6+V2qU.gJ.WT3YIo.2;2048;96;256;82;1
> <ISM> (118)
CC(C)(C)O[Si](OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)OC(C)(C)C
> <LIPINSKI_VIOLATIONS> (118)
2;1001
> <NUM_HACCEPTORS> (118)
4
> <NUM_HDONORS> (118)
0
> <NUM_HETEROATOMS> (118)
29
> <NUM_LIPINSKIHACCEPTORS> (118)
4
> <NUM_LIPINSKIHDONORS> (118)
0
> <NUM_RINGS> (118)
0
> <NUM_ROTATABLEBONDS> (118)
18
> <NUM_ROTATABLEBONDS_O> (118)
20
> <SMILES> (118)
CC(C)(C)O[Si](OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)OC(C)(C)C
$$$$
RDKit 2D
38 38 0 0 0 0 0 0 0 0999 V2000
-7.3000 2.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.3200 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0700 1.5300 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.6100 3.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5900 3.4900 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.8900 2.5100 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.8900 3.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8800 4.2100 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.1600 3.2200 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.1600 4.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1600 4.9300 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.4400 3.9400 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.1800 4.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4600 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4900 4.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2300 3.4700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5000 4.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2300 5.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9600 6.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 6.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7100 5.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4400 4.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4200 4.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1400 5.4100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4000 4.4200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6600 3.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6400 3.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9100 2.4400 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 4.1400 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
4.6200 2.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3600 1.9100 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
4.8900 3.8700 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
5.6100 2.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8600 1.6400 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
5.8600 3.6000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
6.5900 2.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3000 1.6400 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
7.3000 3.0800 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
4 6 1 0
4 7 1 0
7 8 1 0
7 9 1 0
7 10 1 0
10 11 1 0
10 12 1 0
10 13 1 0
13 14 1 0
14 15 1 0
15 16 2 0
15 17 1 0
17 22 2 0
17 18 1 0
18 19 2 0
19 20 1 0
20 21 2 0
21 22 1 0
22 23 1 0
23 24 2 0
23 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
27 29 1 0
27 30 1 0
31 30 1 0
32 30 1 0
33 30 1 0
33 34 1 0
33 35 1 0
33 36 1 0
36 37 1 0
36 38 1 0
M END
> <AMW> (119)
594.2494
> <CLOGP> (119)
8.06
> <CP> (119)
4.960;-0P;4.71
> <CR> (119)
8.880;-0R;4.71
> <DAYLIGHT.FPG> (119)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (119)
4.960
> <FP> (119)
5m7qg1VRdo3JU4IFj.BsCU1RAL+E.X2Ri.bDYmT0YJo.2;2048;144;256;109;1
> <ISM> (119)
FC(F)C(F)(F)C(F)(F)C(F)(F)COC(=O)c1ccccc1C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
> <LIPINSKI_VIOLATIONS> (119)
1;1000
> <NUM_HACCEPTORS> (119)
4
> <NUM_HDONORS> (119)
0
> <NUM_HETEROATOMS> (119)
20
> <NUM_LIPINSKIHACCEPTORS> (119)
4
> <NUM_LIPINSKIHDONORS> (119)
0
> <NUM_RINGS> (119)
1
> <NUM_ROTATABLEBONDS> (119)
12
> <NUM_ROTATABLEBONDS_O> (119)
14
> <SMILES> (119)
FC(F)C(F)(F)C(F)(F)C(F)(F)COC(=O)c1ccccc1C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
$$$$
RDKit 2D
15 17 0 0 0 0 0 0 0 0999 V2000
0.5100 4.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2500 3.9300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7200 3.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4200 4.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4000 4.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6700 3.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9600 2.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9800 2.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2500 1.9700 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
0.7300 2.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4200 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4000 1.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6700 2.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9600 3.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9900 3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 15 1 0
2 3 1 0
3 8 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 1 0
9 10 1 0
10 15 2 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
M END
> <AMW> (120)
213.30308
> <CLOGP> (120)
4.37
> <CP> (120)
4.632;-0P;4.71
> <CR> (120)
6.661;-0R;4.71
> <DAYLIGHT.FPG> (120)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (120)
4.632
> <FP> (120)
0a6GrQ16AkcMsfQ5+cV.Mou5Gm1w6GaYNGljZ3o+kHg.2;2048;134;256;105;1
> <ISM> (120)
CN1c2ccccc2Sc3ccccc13
> <LIPINSKI_VIOLATIONS> (120)
0;0000
> <NUM_HACCEPTORS> (120)
2
> <NUM_HDONORS> (120)
0
> <NUM_HETEROATOMS> (120)
2
> <NUM_LIPINSKIHACCEPTORS> (120)
1
> <NUM_LIPINSKIHDONORS> (120)
0
> <NUM_RINGS> (120)
3
> <NUM_ROTATABLEBONDS> (120)
0
> <NUM_ROTATABLEBONDS_O> (120)
0
> <SMILES> (120)
CN1c2ccccc2Sc3ccccc13
$$$$
RDKit 2D
16 18 0 0 0 0 0 0 0 0999 V2000
-0.2100 5.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5100 4.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2500 3.9300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7200 3.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4200 4.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4000 4.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6700 3.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9600 2.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9800 2.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2500 1.9700 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
0.7300 2.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4200 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4000 1.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6700 2.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9600 3.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9900 3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 16 1 0
3 4 1 0
4 9 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 1 0
10 11 1 0
11 16 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
M END
> <AMW> (121)
227.32996
> <CLOGP> (121)
4.86
> <CP> (121)
5.161;-0P;4.71
> <CR> (121)
7.125;-0R;4.71
> <DAYLIGHT.FPG> (121)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (121)
5.161
> <FP> (121)
0i6GrQ96AkdMsfQ5+cZ.Mou5mm1wAmaoNGljZ3o+kHg.2;2048;146;256;113;1
> <ISM> (121)
CCN1c2ccccc2Sc3ccccc13
> <LIPINSKI_VIOLATIONS> (121)
1;0001
> <NUM_HACCEPTORS> (121)
2
> <NUM_HDONORS> (121)
0
> <NUM_HETEROATOMS> (121)
2
> <NUM_LIPINSKIHACCEPTORS> (121)
1
> <NUM_LIPINSKIHDONORS> (121)
0
> <NUM_RINGS> (121)
3
> <NUM_ROTATABLEBONDS> (121)
1
> <NUM_ROTATABLEBONDS_O> (121)
1
> <SMILES> (121)
CCN1c2ccccc2Sc3ccccc13
$$$$
RDKit 2D
20 22 0 0 0 0 0 0 0 0999 V2000
2.3400 5.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3600 5.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1000 4.4700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8400 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8100 4.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5200 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2500 2.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2700 2.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5800 2.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6000 2.5100 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
0.3400 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1300 3.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1100 2.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8200 3.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5500 4.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5700 4.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1300 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8000 3.4200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0600 2.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5200 4.1400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 17 1 0
3 4 1 0
4 9 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 1 0
10 11 2 0
10 12 1 0
12 17 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
14 18 1 0
18 19 2 0
18 20 1 0
M CHG 2 18 1 20 -1
M END
> <AMW> (122)
288.32696
> <CLOGP> (122)
0.26
> <CP> (122)
3.087;-57P;4.71
> <CR> (122)
7.770;-0R;4.71
> <DAYLIGHT.FPG> (122)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (122)
3.087
> <FP> (122)
0i60aE+6BkVMWP21.63.QAe1WuEE6I4Y.HViVVE3kGA.IJDKkcUm0ULWZtNC86.11BzE.CkG8+FbTATkrm++C...1;2048;213;512;182;1
> <ISM> (122)
CCN1c2ccccc2S(=O)c3cc(ccc13)[N+](=O)[O-]
> <LIPINSKI_VIOLATIONS> (122)
0;0000
> <NUM_HACCEPTORS> (122)
4
> <NUM_HDONORS> (122)
0
> <NUM_HETEROATOMS> (122)
6
> <NUM_LIPINSKIHACCEPTORS> (122)
5
> <NUM_LIPINSKIHDONORS> (122)
0
> <NUM_RINGS> (122)
3
> <NUM_ROTATABLEBONDS> (122)
2
> <NUM_ROTATABLEBONDS_O> (122)
2
> <SMILES> (122)
CCN1c2ccccc2S(=O)c3cc(ccc13)[N+](=O)[O-]
$$$$
RDKit 2D
16 18 0 0 0 0 0 0 0 0999 V2000
0.5100 5.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2500 4.4700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9900 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9600 4.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6700 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4000 2.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4200 2.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7300 2.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2500 2.5100 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.5100 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9800 3.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9600 2.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6700 3.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4000 4.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4200 4.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7200 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 16 1 0
2 3 1 0
3 8 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 1 0
9 10 2 0
9 11 1 0
11 16 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
M END
> <AMW> (123)
229.30248
> <CLOGP> (123)
2.15
> <CP> (123)
2.680;-0P;4.71
> <CR> (123)
6.694;-0R;4.71
> <DAYLIGHT.FPG> (123)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (123)
2.680
> <FP> (123)
0a7GrQ16AkcNsvSLFcX.Mou5qu1w6GaYNGljhBo+kHg.2;2048;153;256;117;1
> <ISM> (123)
CN1c2ccccc2S(=O)c3ccccc13
> <LIPINSKI_VIOLATIONS> (123)
0;0000
> <NUM_HACCEPTORS> (123)
2
> <NUM_HDONORS> (123)
0
> <NUM_HETEROATOMS> (123)
3
> <NUM_LIPINSKIHACCEPTORS> (123)
2
> <NUM_LIPINSKIHDONORS> (123)
0
> <NUM_RINGS> (123)
3
> <NUM_ROTATABLEBONDS> (123)
0
> <NUM_ROTATABLEBONDS_O> (123)
0
> <SMILES> (123)
CN1c2ccccc2S(=O)c3ccccc13
$$$$
RDKit 2D
18 20 0 0 0 0 0 0 0 0999 V2000
3.7800 3.2800 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.7600 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2600 4.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7700 5.0400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2500 4.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 5.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2500 5.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7600 4.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7500 4.1600 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.2600 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2700 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7800 2.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2800 1.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2800 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7700 2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7600 2.3900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2500 3.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 3.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
3 5 1 0
5 18 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 17 2 0
8 9 1 0
9 10 1 0
10 15 2 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
M END
> <AMW> (124)
275.75824
> <CLOGP> (124)
3.76
> <CP> (124)
4.189;-0P;4.71
> <CR> (124)
7.652;-0R;4.71
> <DAYLIGHT.FPG> (124)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (124)
4.189
> <FP> (124)
0a6KaE+.2kVNUDQH.67.T2d08m+E6u4YeGYXlBE1EGA603Hos6lm0kDW3pND4M6136RO7Ck06++UVRQEGs++4...1;2048;194;512;175;1
> <ISM> (124)
ClCC(=O)c1ccc2Sc3ccccc3Nc2c1
> <LIPINSKI_VIOLATIONS> (124)
0;0000
> <NUM_HACCEPTORS> (124)
3
> <NUM_HDONORS> (124)
1
> <NUM_HETEROATOMS> (124)
4
> <NUM_LIPINSKIHACCEPTORS> (124)
2
> <NUM_LIPINSKIHDONORS> (124)
1
> <NUM_RINGS> (124)
3
> <NUM_ROTATABLEBONDS> (124)
2
> <NUM_ROTATABLEBONDS_O> (124)
2
> <SMILES> (124)
ClCC(=O)c1ccc2Sc3ccccc3Nc2c1
$$$$
RDKit 2D
24 26 0 0 0 0 0 0 0 0999 V2000
4.0100 3.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0300 2.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3100 3.5900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5900 2.8700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0300 4.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7700 5.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5900 4.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6100 4.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1100 4.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0900 4.4900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3200 3.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6000 2.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8600 1.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8300 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5400 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3000 3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0300 3.9400 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.0100 3.6700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7700 4.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4900 5.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2200 6.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2400 6.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5200 6.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8000 5.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 1 0
5 6 1 0
3 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 24 1 0
10 11 1 0
11 16 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 1 0
17 18 2 0
17 19 1 0
19 24 2 0
19 20 1 0
20 21 2 0
21 22 1 0
22 23 2 0
23 24 1 0
M CHG 2 3 1 4 -1
M END
> <AMW> (125)
344.47784
> <CLOGP> (125)
0.26
> <CP> (125)
4.142;-59P;4.71
> <CR> (125)
9.999;-0R;4.71
> <DAYLIGHT.FPG> (125)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (125)
4.142
> <FP> (125)
0i60aEFM2kVSUP.5.A3.M2e1muEEcE4Y.GUfXVM+kGA++35KkcYu0V5WZtN40AUH16TE8CkGO33YD2QkrE++C...1;2048;199;512;176;1
> <ISM> (125)
CC[N+]([O-])(CC)CCCN1c2ccccc2S(=O)c3ccccc13
> <LIPINSKI_VIOLATIONS> (125)
0;0000
> <NUM_HACCEPTORS> (125)
3
> <NUM_HDONORS> (125)
0
> <NUM_HETEROATOMS> (125)
5
> <NUM_LIPINSKIHACCEPTORS> (125)
4
> <NUM_LIPINSKIHDONORS> (125)
0
> <NUM_RINGS> (125)
3
> <NUM_ROTATABLEBONDS> (125)
6
> <NUM_ROTATABLEBONDS_O> (125)
6
> <SMILES> (125)
CC[N+]([O-])(CC)CCCN1c2ccccc2S(=O)c3ccccc13
$$$$
RDKit 2D
18 20 0 0 0 0 0 0 0 0999 V2000
2.0000 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 2.4100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0100 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0300 3.2900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 4.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 5.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 5.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5000 5.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 5.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0000 5.0300 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5200 4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0300 3.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5200 2.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 2.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9800 3.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0400 3.2600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5500 4.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
3 5 1 0
5 18 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 18 1 0
9 10 1 0
10 11 1 0
11 16 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 1 0
17 18 1 0
M END
> <AMW> (126)
257.31288
> <CLOGP> (126)
5.01
> <CP> (126)
4.606;-0P;4.71
> <CR> (126)
7.314;-0R;4.71
> <DAYLIGHT.FPG> (126)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (126)
4.606
> <FP> (126)
0a6maGN.2kUNc9I10MB.OYf08m0EMK4YeGYfVHE1EGA..B1os7omXk5m3n6S00.1.7xE.Ck.M0+U1QQEGk+14...1;2048;197;512;169;1
> <ISM> (126)
COC(=O)c1cccc2Sc3ccccc3Nc12
> <LIPINSKI_VIOLATIONS> (126)
0;0000
> <NUM_HACCEPTORS> (126)
4
> <NUM_HDONORS> (126)
1
> <NUM_HETEROATOMS> (126)
4
> <NUM_LIPINSKIHACCEPTORS> (126)
3
> <NUM_LIPINSKIHDONORS> (126)
1
> <NUM_RINGS> (126)
3
> <NUM_ROTATABLEBONDS> (126)
1
> <NUM_ROTATABLEBONDS_O> (126)
2
> <SMILES> (126)
COC(=O)c1cccc2Sc3ccccc3Nc12
$$$$
RDKit 2D
21 23 0 0 0 0 0 0 0 0999 V2000
-0.7500 5.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2600 5.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7700 5.9100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7600 4.1500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7700 4.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2800 5.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2900 5.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7900 4.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2800 3.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2900 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7700 2.4100 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2300 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7600 1.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2600 2.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2500 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2800 2.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7900 1.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7800 3.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7900 3.3300 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 17 1 0
4 5 1 0
5 10 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 1 0
11 12 1 0
12 17 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
15 18 1 0
18 19 2 0
18 20 1 0
20 21 1 0
M END
> <AMW> (127)
317.79552
> <CLOGP> (127)
2.34
> <CP> (127)
2.440;-0P;4.71
> <CR> (127)
8.615;-0R;4.71
> <DAYLIGHT.FPG> (127)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (127)
2.440
> <FP> (127)
0i6KaEF.YkVNUDQH.6D2T2d08m+E6u4YeGYflBI1kGA813Hosclm0kDWZpPD4M6H36TP7CkG8++odRQELs++C...1;2048;232;512;200;1
> <ISM> (127)
CC(=O)N1c2ccccc2Sc3ccc(cc13)C(=O)CCl
> <LIPINSKI_VIOLATIONS> (127)
0;0000
> <NUM_HACCEPTORS> (127)
3
> <NUM_HDONORS> (127)
0
> <NUM_HETEROATOMS> (127)
5
> <NUM_LIPINSKIHACCEPTORS> (127)
3
> <NUM_LIPINSKIHDONORS> (127)
0
> <NUM_RINGS> (127)
3
> <NUM_ROTATABLEBONDS> (127)
2
> <NUM_ROTATABLEBONDS_O> (127)
3
> <SMILES> (127)
CC(=O)N1c2ccccc2Sc3ccc(cc13)C(=O)CCl
$$$$
RDKit 2D
21 24 0 0 0 0 0 0 0 0999 V2000
-0.4100 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1300 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1200 1.9800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8700 3.2300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6100 3.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5800 3.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2900 4.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0200 5.3400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0400 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3500 4.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3700 5.1800 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
0.3700 4.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1000 3.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8100 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7800 3.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0600 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0300 4.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2900 5.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5700 5.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5900 5.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3500 4.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 13 1 0
4 5 1 0
5 10 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 1 0
11 12 1 0
12 21 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 21 1 0
16 17 1 0
17 18 2 0
18 19 1 0
19 20 2 0
20 21 1 0
M END
> <AMW> (128)
291.37336
> <CLOGP> (128)
3.58
> <CP> (128)
3.776;-0P;4.71
> <CR> (128)
8.849;-0R;4.71
> <DAYLIGHT.FPG> (128)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (128)
3.776
> <FP> (128)
0iNGrQP6RkdNsfQL1sZ2Spu5qm1wAmaoNGlzZ3w1kHg.2;2048;169;256;130;1
> <ISM> (128)
CC(=O)N1c2ccccc2Sc3c1ccc4ccccc34
> <LIPINSKI_VIOLATIONS> (128)
0;0000
> <NUM_HACCEPTORS> (128)
2
> <NUM_HDONORS> (128)
0
> <NUM_HETEROATOMS> (128)
3
> <NUM_LIPINSKIHACCEPTORS> (128)
2
> <NUM_LIPINSKIHDONORS> (128)
0
> <NUM_RINGS> (128)
4
> <NUM_ROTATABLEBONDS> (128)
0
> <NUM_ROTATABLEBONDS_O> (128)
1
> <SMILES> (128)
CC(=O)N1c2ccccc2Sc3c1ccc4ccccc34
$$$$
RDKit 2D
19 22 0 0 0 0 0 0 0 0999 V2000
-4.0500 2.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6200 3.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6200 3.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0500 2.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4500 1.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4500 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0300 2.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3500 1.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5800 2.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 1.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3200 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2300 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0500 2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9300 3.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0100 4.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1800 3.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2500 3.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4400 3.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5400 3.5200 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1 6 2 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
4 7 1 0
7 19 1 0
7 8 2 0
8 9 1 0
9 18 2 0
9 10 1 0
10 11 2 0
11 16 1 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 1 0
M END
> <AMW> (129)
261.34708
> <CLOGP> (129)
5.11
> <CP> (129)
5.352;-0P;4.71
> <CR> (129)
8.174;-0R;4.71
> <DAYLIGHT.FPG> (129)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (129)
5.352
> <FP> (129)
K1UH2YB63E.W+kA+3+U4QcU0.G.k1WI8J2fscJIVsq2.+V90sI1W0+.y+.L+E8mkpCI.UcE971Z042NUAJE1CU..1;2048;183;512;160;1
> <ISM> (129)
c1ccc(cc1)c2nc3cc4ccccc4cc3s2
> <LIPINSKI_VIOLATIONS> (129)
1;0001
> <NUM_HACCEPTORS> (129)
2
> <NUM_HDONORS> (129)
0
> <NUM_HETEROATOMS> (129)
2
> <NUM_LIPINSKIHACCEPTORS> (129)
1
> <NUM_LIPINSKIHDONORS> (129)
0
> <NUM_RINGS> (129)
4
> <NUM_ROTATABLEBONDS> (129)
1
> <NUM_ROTATABLEBONDS_O> (129)
1
> <SMILES> (129)
c1ccc(cc1)c2nc3cc4ccccc4cc3s2
$$$$
RDKit 2D
11 12 0 0 0 0 0 0 0 0999 V2000
2.3200 3.0400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3400 2.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0800 1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1000 1.5300 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.6200 2.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6000 1.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3200 2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0500 3.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0500 3.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3500 3.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6200 3.4900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 11 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 10 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 1 0
M END
> <AMW> (130)
165.21572
> <CLOGP> (130)
1.10
> <CP> (130)
1.277;-0P;4.71
> <CR> (130)
4.649;-0R;4.71
> <DAYLIGHT.FPG> (130)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (130)
1.277
> <FP> (130)
0ec45I6U3W3QkB2CM622PUYG6ml.OFK..FtVk1o9YS21331KWU.WUGZWb+H+K..1BAJE+4.G0+5273AERc++a...1;2048;180;512;163;1
> <ISM> (130)
O=C1CSc2ccccc2N1
> <LIPINSKI_VIOLATIONS> (130)
0;0000
> <NUM_HACCEPTORS> (130)
2
> <NUM_HDONORS> (130)
1
> <NUM_HETEROATOMS> (130)
3
> <NUM_LIPINSKIHACCEPTORS> (130)
2
> <NUM_LIPINSKIHDONORS> (130)
1
> <NUM_RINGS> (130)
2
> <NUM_ROTATABLEBONDS> (130)
0
> <NUM_ROTATABLEBONDS_O> (130)
0
> <SMILES> (130)
O=C1CSc2ccccc2N1
$$$$
RDKit 2D
14 15 0 0 0 0 0 0 0 0999 V2000
-3.0300 2.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0500 1.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3400 2.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5900 3.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5700 3.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2900 3.1100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3500 2.3300 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0
0.3700 3.0500 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0
1.3500 2.7800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5900 1.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5700 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2900 2.2400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0300 3.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0600 3.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
3 7 1 0
7 8 1 0
8 9 1 0
9 14 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
M END
> <AMW> (131)
330.14732
> <CLOGP> (131)
-2.22
> <CP> (131)
1.826;-59P;4.71
> <CR> (131)
6.788;-42R;4.71
> <DAYLIGHT.FPG> (131)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (131)
1.826
> <FP> (131)
707+A1mFgUVPhd.JGa6UU5..a.ZqAoWEEG.3Eck.U4c.2;2048;93;256;79;1
> <ISM> (131)
C1CN(CCO1)[Se][Se]N2CCOCC2
> <LIPINSKI_VIOLATIONS> (131)
0;0000
> <NUM_HACCEPTORS> (131)
4
> <NUM_HDONORS> (131)
0
> <NUM_HETEROATOMS> (131)
6
> <NUM_LIPINSKIHACCEPTORS> (131)
4
> <NUM_LIPINSKIHDONORS> (131)
0
> <NUM_RINGS> (131)
2
> <NUM_ROTATABLEBONDS> (131)
3
> <NUM_ROTATABLEBONDS_O> (131)
3
> <SMILES> (131)
C1CN(CCO1)[Se][Se]N2CCOCC2
$$$$
RDKit 2D
7 6 0 0 0 0 0 0 0 0999 V2000
-1.5200 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0100 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.4100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5100 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 4.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5000 1.5300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5200 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
3 6 1 0
6 7 2 0
M END
> <AMW> (132)
102.13628
> <CLOGP> (132)
0.34
> <CP> (132)
0.440;-0P;4.71
> <CR> (132)
2.860;-0R;4.71
> <DAYLIGHT.FPG> (132)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (132)
0.440
> <FP> (132)
kS5lI4FnaVU.2;2048;37;64;28;1
> <ISM> (132)
CCN(CC)N=O
> <LIPINSKI_VIOLATIONS> (132)
0;0000
> <NUM_HACCEPTORS> (132)
2
> <NUM_HDONORS> (132)
0
> <NUM_HETEROATOMS> (132)
3
> <NUM_LIPINSKIHACCEPTORS> (132)
3
> <NUM_LIPINSKIHDONORS> (132)
0
> <NUM_RINGS> (132)
0
> <NUM_ROTATABLEBONDS> (132)
3
> <NUM_ROTATABLEBONDS_O> (132)
3
> <P1> (132)
0.47
> <SMILES> (132)
CCN(CC)N=O
$$$$
RDKit 2D
9 8 0 0 0 0 0 0 0 0999 V2000
2.3200 1.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6000 2.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6200 2.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1000 3.0400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0800 2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3400 1.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3200 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1700 4.0200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5500 4.7400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
4 8 1 0
8 9 2 0
M END
> <AMW> (133)
130.19004
> <CLOGP> (133)
1.33
> <CP> (133)
1.498;-0P;4.71
> <CR> (133)
3.787;-0R;4.71
> <DAYLIGHT.FPG> (133)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (133)
1.498
> <FP> (133)
pS5lK4FvaVU.2;2048;45;64;32;1
> <ISM> (133)
CCCN(CCC)N=O
> <LIPINSKI_VIOLATIONS> (133)
0;0000
> <NUM_HACCEPTORS> (133)
2
> <NUM_HDONORS> (133)
0
> <NUM_HETEROATOMS> (133)
3
> <NUM_LIPINSKIHACCEPTORS> (133)
3
> <NUM_LIPINSKIHDONORS> (133)
0
> <NUM_RINGS> (133)
0
> <NUM_ROTATABLEBONDS> (133)
5
> <NUM_ROTATABLEBONDS_O> (133)
5
> <P1> (133)
1.36
> <SMILES> (133)
CCCN(CCC)N=O
$$$$
RDKit 2D
11 10 0 0 0 0 0 0 0 0999 V2000
1.8600 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6000 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3200 3.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6200 2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3600 3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6200 4.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3400 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3200 3.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0700 2.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0900 4.4700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8300 5.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
7 9 1 0
5 10 1 0
10 11 2 0
M END
> <AMW> (134)
158.2438
> <CLOGP> (134)
2.16
> <CP> (134)
2.296;-0P;4.71
> <CR> (134)
4.715;-0R;4.71
> <DAYLIGHT.FPG> (134)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (134)
2.296
> <FP> (134)
U.3lG4.v0V1Js7.E+58M0U..1;2048;46;128;39;1
> <ISM> (134)
CC(C)CN(CC(C)C)N=O
> <LIPINSKI_VIOLATIONS> (134)
0;0000
> <NUM_HACCEPTORS> (134)
2
> <NUM_HDONORS> (134)
0
> <NUM_HETEROATOMS> (134)
3
> <NUM_LIPINSKIHACCEPTORS> (134)
3
> <NUM_LIPINSKIHDONORS> (134)
0
> <NUM_RINGS> (134)
0
> <NUM_ROTATABLEBONDS> (134)
5
> <NUM_ROTATABLEBONDS_O> (134)
5
> <P1> (134)
2.29
> <SMILES> (134)
CC(C)CN(CC(C)C)N=O
$$$$
RDKit 2D
9 8 0 0 0 0 0 0 0 0999 V2000
2.3200 1.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3400 1.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6200 2.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3600 2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0800 2.7800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0600 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3200 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8100 3.7600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5300 4.4800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
5 8 1 0
8 9 2 0
M END
> <AMW> (135)
130.19004
> <CLOGP> (135)
1.33
> <CP> (135)
1.498;-0P;4.71
> <CR> (135)
3.787;-0R;4.71
> <DAYLIGHT.FPG> (135)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (135)
1.498
> <FP> (135)
U.3lG4En0V1Jsd.I+5PM0...1;2048;50;128;42;1
> <ISM> (135)
CCCCN(CC)N=O
> <LIPINSKI_VIOLATIONS> (135)
0;0000
> <NUM_HACCEPTORS> (135)
2
> <NUM_HDONORS> (135)
0
> <NUM_HETEROATOMS> (135)
3
> <NUM_LIPINSKIHACCEPTORS> (135)
3
> <NUM_LIPINSKIHDONORS> (135)
0
> <NUM_RINGS> (135)
0
> <NUM_ROTATABLEBONDS> (135)
5
> <NUM_ROTATABLEBONDS_O> (135)
5
> <P1> (135)
1.57
> <SMILES> (135)
CCCCN(CC)N=O
$$$$
RDKit 2D
19 18 0 0 0 0 0 0 0 0999 V2000
-0.0000 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8800 2.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8800 3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7500 3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7500 4.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6300 5.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5200 4.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8800 5.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8800 6.0800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 6.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8800 6.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7600 6.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7600 7.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8800 5.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7500 4.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6300 5.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5200 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7500 6.5900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7500 7.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
5 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
11 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
9 18 1 0
18 19 2 0
M END
> <AMW> (136)
270.45884
> <CLOGP> (136)
6.09
> <CP> (136)
6.528;-0P;4.71
> <CR> (136)
8.425;-0R;4.71
> <DAYLIGHT.FPG> (136)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (136)
6.528
> <FP> (136)
U.3lKSEv0X1Jsd2I+5TM0U..1;2048;63;128;50;1
> <ISM> (136)
CCCCC(CC)CN(CC(CC)CCCC)N=O
> <LIPINSKI_VIOLATIONS> (136)
1;0001
> <NUM_HACCEPTORS> (136)
2
> <NUM_HDONORS> (136)
0
> <NUM_HETEROATOMS> (136)
3
> <NUM_LIPINSKIHACCEPTORS> (136)
3
> <NUM_LIPINSKIHDONORS> (136)
0
> <NUM_RINGS> (136)
0
> <NUM_ROTATABLEBONDS> (136)
13
> <NUM_ROTATABLEBONDS_O> (136)
13
> <SMILES> (136)
CCCCC(CC)CN(CC(CC)CCCC)N=O
$$$$
RDKit 2D
10 10 0 0 0 0 0 0 0 0999 V2000
0.8700 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6100 2.5100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3300 3.2300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3100 2.9600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3700 2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6100 3.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5900 3.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3100 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0500 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0800 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
2 5 1 0
5 10 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
M END
> <AMW> (137)
136.1534
> <CLOGP> (137)
1.49
> <CP> (137)
1.831;-0P;4.71
> <CR> (137)
3.980;-0R;4.71
> <DAYLIGHT.FPG> (137)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (137)
1.831
> <FP> (137)
V4RHTa.lCw03y9OI+1WFSE..1;2048;74;128;57;1
> <ISM> (137)
CN(N=O)c1ccccc1
> <LIPINSKI_VIOLATIONS> (137)
0;0000
> <NUM_HACCEPTORS> (137)
2
> <NUM_HDONORS> (137)
0
> <NUM_HETEROATOMS> (137)
3
> <NUM_LIPINSKIHACCEPTORS> (137)
3
> <NUM_LIPINSKIHDONORS> (137)
0
> <NUM_RINGS> (137)
1
> <NUM_ROTATABLEBONDS> (137)
2
> <NUM_ROTATABLEBONDS_O> (137)
2
> <SMILES> (137)
CN(N=O)c1ccccc1
$$$$
RDKit 2D
8 8 0 0 0 0 0 0 0 0999 V2000
-1.8200 2.7200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1000 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1200 2.2700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5700 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5500 1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8200 2.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1100 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1400 3.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 8 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
M END
> <AMW> (138)
114.14728
> <CLOGP> (138)
0.72
> <CP> (138)
0.455;-0P;4.71
> <CR> (138)
3.146;-0R;4.71
> <DAYLIGHT.FPG> (138)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (138)
0.455
> <FP> (138)
U.ZlKCEv0X1zsfBQF59M0...1;2048;71;128;55;1
> <ISM> (138)
O=NN1CCCCC1
> <LIPINSKI_VIOLATIONS> (138)
0;0000
> <NUM_HACCEPTORS> (138)
2
> <NUM_HDONORS> (138)
0
> <NUM_HETEROATOMS> (138)
3
> <NUM_LIPINSKIHACCEPTORS> (138)
3
> <NUM_LIPINSKIHDONORS> (138)
0
> <NUM_RINGS> (138)
1
> <NUM_ROTATABLEBONDS> (138)
1
> <NUM_ROTATABLEBONDS_O> (138)
1
> <P1> (138)
0.36
> <SMILES> (138)
O=NN1CCCCC1
$$$$
RDKit 2D
8 8 0 0 0 0 0 0 0 0999 V2000
-1.8200 2.7200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1000 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1200 2.2700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5700 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5500 1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8200 2.7800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1100 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1400 3.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 8 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
M END
> <AMW> (139)
116.1198
> <CLOGP> (139)
-0.43
> <CP> (139)
-0.744;-0P;4.71
> <CR> (139)
2.835;-0R;4.71
> <DAYLIGHT.FPG> (139)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (139)
-0.744
> <FP> (139)
Z0RtSLEnfd1Pw7JmXb8l0...1;2048;82;128;63;1
> <ISM> (139)
O=NN1CCOCC1
> <LIPINSKI_VIOLATIONS> (139)
0;0000
> <NUM_HACCEPTORS> (139)
3
> <NUM_HDONORS> (139)
0
> <NUM_HETEROATOMS> (139)
4
> <NUM_LIPINSKIHACCEPTORS> (139)
4
> <NUM_LIPINSKIHDONORS> (139)
0
> <NUM_RINGS> (139)
1
> <NUM_ROTATABLEBONDS> (139)
1
> <NUM_ROTATABLEBONDS_O> (139)
1
> <P1> (139)
-0.44
> <SMILES> (139)
O=NN1CCOCC1
$$$$
RDKit 2D
16 15 0 0 0 0 0 0 0 0999 V2000
-3.5500 5.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5400 5.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0300 6.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0200 6.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5100 7.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5100 7.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0200 8.5700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0100 6.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0300 6.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5300 5.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5500 5.9300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0100 5.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5100 4.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9900 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4900 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9700 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 2 0
6 8 1 0
8 9 2 3
9 10 1 0
10 11 2 0
10 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
M END
> <AMW> (140)
228.2884
> <CLOGP> (140)
4.16
> <CP> (140)
3.958;-0P;4.71
> <CR> (140)
6.247;-0R;4.71
> <DAYLIGHT.FPG> (140)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (140)
3.958
> <FP> (140)
b0dxMY8P47+hZEIG1wdNj...1;2048;65;128;57;1
> <ISM> (140)
CCCCOC(=O)C=CC(=O)OCCCC
> <LIPINSKI_VIOLATIONS> (140)
0;0000
> <NUM_HACCEPTORS> (140)
4
> <NUM_HDONORS> (140)
0
> <NUM_HETEROATOMS> (140)
4
> <NUM_LIPINSKIHACCEPTORS> (140)
4
> <NUM_LIPINSKIHDONORS> (140)
0
> <NUM_RINGS> (140)
0
> <NUM_ROTATABLEBONDS> (140)
8
> <NUM_ROTATABLEBONDS_O> (140)
10
> <SMILES> (140)
CCCCOC(=O)C=CC(=O)OCCCC
$$$$
RDKit 2D
5 4 0 0 0 0 0 0 0 0999 V2000
-0.1000 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3600 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3400 2.7700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3600 3.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3400 2.9600 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
M END
> <AMW> (141)
138.94862
> <CLOGP> (141)
0.43
> <CP> (141)
0.059;-0P;4.71
> <CR> (141)
2.071;-0R;4.71
> <DAYLIGHT.FPG> (141)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (141)
0.059
> <FP> (141)
KM9lQIz187o.2;2048;34;64;31;1
> <ISM> (141)
OC(=O)CBr
> <LIPINSKI_VIOLATIONS> (141)
0;0000
> <NUM_HACCEPTORS> (141)
1
> <NUM_HDONORS> (141)
1
> <NUM_HETEROATOMS> (141)
3
> <NUM_LIPINSKIHACCEPTORS> (141)
2
> <NUM_LIPINSKIHDONORS> (141)
1
> <NUM_RINGS> (141)
0
> <NUM_ROTATABLEBONDS> (141)
1
> <NUM_ROTATABLEBONDS_O> (141)
1
> <P1> (141)
0.41
> <SMILES> (141)
OC(=O)CBr
$$$$
RDKit 2D
5 4 0 0 0 0 0 0 0 0999 V2000
-0.1000 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3600 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3400 2.7700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3600 3.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3400 2.9600 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
M END
> <AMW> (142)
94.49732
> <CLOGP> (142)
0.34
> <CP> (142)
-0.081;-0P;4.71
> <CR> (142)
1.785;-0R;4.71
> <DAYLIGHT.FPG> (142)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (142)
-0.081
> <FP> (142)
Qu9xQ2w1.7U.2;2048;34;64;28;1
> <ISM> (142)
OC(=O)CCl
> <LIPINSKI_VIOLATIONS> (142)
0;0000
> <NUM_HACCEPTORS> (142)
1
> <NUM_HDONORS> (142)
1
> <NUM_HETEROATOMS> (142)
3
> <NUM_LIPINSKIHACCEPTORS> (142)
2
> <NUM_LIPINSKIHDONORS> (142)
1
> <NUM_RINGS> (142)
0
> <NUM_ROTATABLEBONDS> (142)
1
> <NUM_ROTATABLEBONDS_O> (142)
1
> <P1> (142)
0.22
> <SMILES> (142)
OC(=O)CCl
$$$$
RDKit 2D
13 13 0 0 0 0 0 0 0 0999 V2000
2.2000 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9500 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6600 3.2300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9600 2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7000 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2800 4.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5400 4.9900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0000 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9500 3.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6600 2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4000 1.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4300 1.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7300 2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 2 3
5 6 1 0
6 7 2 0
6 8 1 0
8 13 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
M END
> <AMW> (143)
176.17172
> <CLOGP> (143)
1.20
> <CP> (143)
1.609;-0P;4.71
> <CR> (143)
4.895;-0R;4.71
> <DAYLIGHT.FPG> (143)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (143)
1.609
> <FP> (143)
U07mBW+3Ac3+V5II0Ic087+3CG+.YWYEeMb1UUN02Fo.2;2048;93;256;80;1
> <ISM> (143)
OC(=O)C=CC(=O)c1ccccc1
> <LIPINSKI_VIOLATIONS> (143)
0;0000
> <NUM_HACCEPTORS> (143)
2
> <NUM_HDONORS> (143)
1
> <NUM_HETEROATOMS> (143)
3
> <NUM_LIPINSKIHACCEPTORS> (143)
3
> <NUM_LIPINSKIHDONORS> (143)
1
> <NUM_RINGS> (143)
1
> <NUM_ROTATABLEBONDS> (143)
3
> <NUM_ROTATABLEBONDS_O> (143)
3
> <P1> (143)
1.53
> <SMILES> (143)
OC(=O)C=CC(=O)c1ccccc1
$$$$
RDKit 2D
10 10 0 0 0 0 0 0 0 0999 V2000
-0.5700 4.4500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1600 3.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1200 3.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8400 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5700 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5800 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1400 2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1200 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8400 3.2400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3800 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 7 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 1 0
8 9 2 0
8 10 1 0
M END
> <AMW> (144)
137.13812
> <CLOGP> (144)
1.36
> <CP> (144)
1.208;-0P;4.71
> <CR> (144)
3.710;-0R;4.71
> <DAYLIGHT.FPG> (144)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (144)
1.208
> <FP> (144)
.4znD4+ZAs4dWPSl5UgVSE..1;2048;76;128;59;1
> <ISM> (144)
Nc1ccccc1C(=O)O
> <LIPINSKI_VIOLATIONS> (144)
0;0000
> <NUM_HACCEPTORS> (144)
2
> <NUM_HDONORS> (144)
2
> <NUM_HETEROATOMS> (144)
3
> <NUM_LIPINSKIHACCEPTORS> (144)
3
> <NUM_LIPINSKIHDONORS> (144)
3
> <NUM_RINGS> (144)
1
> <NUM_ROTATABLEBONDS> (144)
1
> <NUM_ROTATABLEBONDS_O> (144)
1
> <P1> (144)
1.21
> <SMILES> (144)
Nc1ccccc1C(=O)O
$$$$
RDKit 2D
10 10 0 0 0 0 0 0 0 0999 V2000
-2.0300 2.5400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0000 2.5400 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-1.0000 3.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0100 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0100 2.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5000 1.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5100 1.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0300 2.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5200 3.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5100 3.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
2 5 1 0
5 10 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
M END
> <AMW> (145)
158.09354
> <CLOGP> (145)
0.52
> <CP> (145)
0.535;-0P;4.71
> <CR> (145)
3.785;-0R;4.71
> <DAYLIGHT.FPG> (145)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (145)
0.535
> <FP> (145)
V0JnBwU86l4+0UuEMUW+Qk..1;2048;63;128;45;1
> <ISM> (145)
OP(=O)(O)c1ccccc1
> <LIPINSKI_VIOLATIONS> (145)
0;0000
> <NUM_HACCEPTORS> (145)
1
> <NUM_HDONORS> (145)
2
> <NUM_HETEROATOMS> (145)
4
> <NUM_LIPINSKIHACCEPTORS> (145)
3
> <NUM_LIPINSKIHDONORS> (145)
2
> <NUM_RINGS> (145)
1
> <NUM_ROTATABLEBONDS> (145)
1
> <NUM_ROTATABLEBONDS_O> (145)
1
> <P1> (145)
0.54
> <SMILES> (145)
OP(=O)(O)c1ccccc1
$$$$
RDKit 2D
10 10 0 0 0 0 0 0 0 0999 V2000
-2.0300 2.5400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0000 2.5400 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.0100 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0000 3.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0100 2.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5000 1.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5100 1.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0300 2.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5200 3.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5100 3.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 2 0
2 5 1 0
5 10 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
M END
> <AMW> (146)
158.17784
> <CLOGP> (146)
-1.17
> <CP> (146)
-0.645;-0P;4.71
> <CR> (146)
3.714;-42R;4.71
> <DAYLIGHT.FPG> (146)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (146)
-0.645
> <FP> (146)
.8Lrg...Mu.9TOSEo.4VAk..1;2048;64;128;47;1
> <ISM> (146)
OS(=O)(=O)c1ccccc1
> <LIPINSKI_VIOLATIONS> (146)
0;0000
> <NUM_HACCEPTORS> (146)
2
> <NUM_HDONORS> (146)
1
> <NUM_HETEROATOMS> (146)
4
> <NUM_LIPINSKIHACCEPTORS> (146)
3
> <NUM_LIPINSKIHDONORS> (146)
1
> <NUM_RINGS> (146)
1
> <NUM_ROTATABLEBONDS> (146)
1
> <NUM_ROTATABLEBONDS_O> (146)
1
> <SMILES> (146)
OS(=O)(=O)c1ccccc1
$$$$
RDKit 2D
11 11 0 0 0 0 0 0 0 0999 V2000
-0.0100 1.5300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5200 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5200 2.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0300 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5100 4.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5000 4.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0100 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0000 3.2900 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.0000 2.2800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0300 3.2900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0000 4.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 7 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 1 0
8 9 2 0
8 10 2 0
8 11 1 0
M END
> <AMW> (147)
173.19252
> <CLOGP> (147)
-2.08
> <CP> (147)
-1.872;-0P;4.71
> <CR> (147)
4.083;-42R;4.71
> <DAYLIGHT.FPG> (147)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (147)
-1.872
> <FP> (147)
.8Trj8.UQu.9TTSEo.aVQk..1;2048;82;128;58;1
> <ISM> (147)
Nc1ccccc1S(=O)(=O)O
> <LIPINSKI_VIOLATIONS> (147)
0;0000
> <NUM_HACCEPTORS> (147)
3
> <NUM_HDONORS> (147)
2
> <NUM_HETEROATOMS> (147)
5
> <NUM_LIPINSKIHACCEPTORS> (147)
4
> <NUM_LIPINSKIHDONORS> (147)
3
> <NUM_RINGS> (147)
1
> <NUM_ROTATABLEBONDS> (147)
1
> <NUM_ROTATABLEBONDS_O> (147)
1
> <SMILES> (147)
Nc1ccccc1S(=O)(=O)O
$$$$
RDKit 2D
17 17 0 0 0 0 0 0 0 0999 V2000
2.6700 3.1600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6900 3.4200 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.9600 4.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4300 2.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7100 3.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9700 3.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6900 2.5100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6700 2.7800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4200 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2300 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2100 4.4600 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.5100 4.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4700 4.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7700 5.8900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7500 6.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0400 6.6100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 2 0
2 5 1 0
5 14 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
8 10 1 0
7 11 1 0
11 12 1 0
11 13 2 0
13 14 1 0
13 15 1 0
15 16 2 0
15 17 1 0
M CHG 4 8 1 10 -1 15 1 17 -1
M END
> <AMW> (148)
282.6178
> <CLOGP> (148)
-5.29
> <CP> (148)
-0.846;-57P;4.71
> <CR> (148)
5.429;-42R;4.71
> <DAYLIGHT.FPG> (148)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (148)
-0.846
> <FP> (148)
F5Bqb..8QY+BvNKEE4mWSw1TYyEV6U4k0pkbpdEpMH2.2;2048;142;256;107;1
> <ISM> (148)
OS(=O)(=O)c1cc([N+](=O)[O-])c(Cl)c(c1)[N+](=O)[O-]
> <LIPINSKI_VIOLATIONS> (148)
0;0000
> <NUM_HACCEPTORS> (148)
6
> <NUM_HDONORS> (148)
1
> <NUM_HETEROATOMS> (148)
11
> <NUM_LIPINSKIHACCEPTORS> (148)
9
> <NUM_LIPINSKIHDONORS> (148)
1
> <NUM_RINGS> (148)
1
> <NUM_ROTATABLEBONDS> (148)
3
> <NUM_ROTATABLEBONDS_O> (148)
3
> <SMILES> (148)
OS(=O)(=O)c1cc([N+](=O)[O-])c(Cl)c(c1)[N+](=O)[O-]
$$$$
RDKit 2D
9 9 0 0 0 0 0 0 0 0999 V2000
1.3600 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1000 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8200 3.2300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1200 2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1200 3.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1000 3.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8200 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5600 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5900 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 9 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
M END
> <AMW> (149)
122.12344
> <CLOGP> (149)
1.87
> <CP> (149)
1.885;-0P;4.71
> <CR> (149)
3.341;-0R;4.71
> <DAYLIGHT.FPG> (149)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (149)
1.885
> <FP> (149)
.4pnA4+36k4dWOSF5UAVCE..1;2048;58;128;48;1
> <ISM> (149)
OC(=O)c1ccccc1
> <LIPINSKI_VIOLATIONS> (149)
0;0000
> <NUM_HACCEPTORS> (149)
1
> <NUM_HDONORS> (149)
1
> <NUM_HETEROATOMS> (149)
2
> <NUM_LIPINSKIHACCEPTORS> (149)
2
> <NUM_LIPINSKIHDONORS> (149)
1
> <NUM_RINGS> (149)
1
> <NUM_ROTATABLEBONDS> (149)
1
> <NUM_ROTATABLEBONDS_O> (149)
1
> <P1> (149)
1.87
> <SMILES> (149)
OC(=O)c1ccccc1
$$$$
RDKit 2D
13 13 0 0 0 0 0 0 0 0999 V2000
-2.6700 2.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9500 3.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2200 4.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9700 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2600 4.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7100 3.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9700 2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2500 2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7300 2.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4600 1.6100 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.9500 2.5100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2100 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6700 3.2300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 9 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 1 0
7 11 1 0
11 12 2 0
11 13 1 0
M CHG 2 11 1 13 -1
M END
> <AMW> (150)
201.5658
> <CLOGP> (150)
-0.21
> <CP> (150)
1.985;-57P;4.71
> <CR> (150)
4.444;-0R;4.71
> <DAYLIGHT.FPG> (150)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (150)
1.985
> <FP> (150)
.5BnD0VDAU33d9IED0hWSAVD2OHU8W4EupajlkMmEFY.2;2048;126;256;106;1
> <ISM> (150)
OC(=O)c1ccc(cc1Cl)[N+](=O)[O-]
> <LIPINSKI_VIOLATIONS> (150)
0;0000
> <NUM_HACCEPTORS> (150)
3
> <NUM_HDONORS> (150)
1
> <NUM_HETEROATOMS> (150)
6
> <NUM_LIPINSKIHACCEPTORS> (150)
5
> <NUM_LIPINSKIHDONORS> (150)
1
> <NUM_RINGS> (150)
1
> <NUM_ROTATABLEBONDS> (150)
2
> <NUM_ROTATABLEBONDS_O> (150)
2
> <SMILES> (150)
OC(=O)c1ccc(cc1Cl)[N+](=O)[O-]
$$$$
RDKit 2D
18 18 0 0 0 0 0 0 0 0999 V2000
3.5300 3.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5100 3.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0100 4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9900 4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4900 5.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5200 5.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0300 4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5200 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0200 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5100 1.5300 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.0200 2.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5300 1.5400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5200 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5300 3.3100 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.0100 4.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0000 5.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0200 5.9100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5000 6.7900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 2 3
6 7 1 0
7 15 2 0
7 8 1 0
8 9 2 0
9 10 1 0
9 11 1 0
11 12 1 0
11 13 2 0
13 14 1 0
13 15 1 0
5 16 1 0
16 17 2 0
16 18 1 0
M END
> <AMW> (151)
289.15776
> <CLOGP> (151)
4.90
> <CP> (151)
4.635;-0P;4.71
> <CR> (151)
7.538;-0R;4.71
> <DAYLIGHT.FPG> (151)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (151)
4.635
> <FP> (151)
.GDygc+H6d7JdMIE0K68OJIZJnHG3WZIMIjTwUvHIlo.2;2048;139;256;111;1
> <ISM> (151)
CCCCC(=Cc1cc(Cl)c(O)c(Cl)c1)C(=O)O
> <LIPINSKI_VIOLATIONS> (151)
0;0000
> <NUM_HACCEPTORS> (151)
2
> <NUM_HDONORS> (151)
2
> <NUM_HETEROATOMS> (151)
5
> <NUM_LIPINSKIHACCEPTORS> (151)
3
> <NUM_LIPINSKIHDONORS> (151)
2
> <NUM_RINGS> (151)
1
> <NUM_ROTATABLEBONDS> (151)
5
> <NUM_ROTATABLEBONDS_O> (151)
5
> <SMILES> (151)
CCCCC(=Cc1cc(Cl)c(O)c(Cl)c1)C(=O)O
$$$$
RDKit 2D
21 22 0 0 0 0 0 0 0 0999 V2000
0.2400 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7700 2.4100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2400 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7700 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2700 4.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2700 4.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7700 5.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7800 5.0400 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
-2.2600 5.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7600 6.7900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2500 5.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7300 6.7900 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
-0.7400 5.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 4.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7700 4.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2600 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2700 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7800 4.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2800 5.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2700 5.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 2 3
5 6 1 0
6 14 1 0
6 7 2 0
7 8 1 0
8 9 1 0
8 10 2 0
10 11 1 0
10 12 1 0
12 13 1 0
12 14 2 0
4 15 1 0
15 16 1 0
16 21 1 0
16 17 2 0
17 18 1 0
18 19 2 0
19 20 1 0
20 21 2 0
M END
> <AMW> (152)
506.07848
> <CLOGP> (152)
6.18
> <CP> (152)
5.246;-0P;4.71
> <CR> (152)
10.288;-0R;4.71
> <DAYLIGHT.FPG> (152)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (152)
5.246
> <FP> (152)
E0DeAihFMcFpVIIs0wsROHobRHb0+WZkOQj9wkPHQpw.2;2048;150;256;123;1
> <ISM> (152)
OC(=O)C(=Cc1cc(I)c(O)c(I)c1)Cc2ccccc2
> <LIPINSKI_VIOLATIONS> (152)
2;1001
> <NUM_HACCEPTORS> (152)
2
> <NUM_HDONORS> (152)
2
> <NUM_HETEROATOMS> (152)
5
> <NUM_LIPINSKIHACCEPTORS> (152)
3
> <NUM_LIPINSKIHDONORS> (152)
2
> <NUM_RINGS> (152)
2
> <NUM_ROTATABLEBONDS> (152)
4
> <NUM_ROTATABLEBONDS_O> (152)
4
> <SMILES> (152)
OC(=O)C(=Cc1cc(I)c(O)c(I)c1)Cc2ccccc2
$$$$
RDKit 2D
18 18 0 0 0 0 0 0 0 0999 V2000
3.5300 3.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5100 3.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0100 4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9900 4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4900 5.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5200 5.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0300 4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5200 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0200 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5100 1.5300 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
-2.0200 2.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5300 1.5400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5200 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5300 3.3100 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
-2.0100 4.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0000 5.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0200 5.9100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5000 6.7900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 2 3
6 7 1 0
7 15 2 0
7 8 1 0
8 9 2 0
9 10 1 0
9 11 1 0
11 12 1 0
11 13 2 0
13 14 1 0
13 15 1 0
5 16 1 0
16 17 2 0
16 18 1 0
M END
> <AMW> (153)
472.06136
> <CLOGP> (153)
5.95
> <CP> (153)
5.415;-0P;4.71
> <CR> (153)
9.168;-0R;4.71
> <DAYLIGHT.FPG> (153)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (153)
5.415
> <FP> (153)
E0DyAgBF6c7pVEIs0y6BOHIbJHXG+WZoMIjDgUv1Ilw.2;2048;138;256;113;1
> <ISM> (153)
CCCCC(=Cc1cc(I)c(O)c(I)c1)C(=O)O
> <LIPINSKI_VIOLATIONS> (153)
1;0001
> <NUM_HACCEPTORS> (153)
2
> <NUM_HDONORS> (153)
2
> <NUM_HETEROATOMS> (153)
5
> <NUM_LIPINSKIHACCEPTORS> (153)
3
> <NUM_LIPINSKIHDONORS> (153)
2
> <NUM_RINGS> (153)
1
> <NUM_ROTATABLEBONDS> (153)
5
> <NUM_ROTATABLEBONDS_O> (153)
5
> <SMILES> (153)
CCCCC(=Cc1cc(I)c(O)c(I)c1)C(=O)O
$$$$
RDKit 2D
18 18 0 0 0 0 0 0 0 0999 V2000
3.7900 2.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7700 2.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2700 3.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2500 3.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 4.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2700 4.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7700 5.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7800 5.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2900 4.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2700 4.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7800 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2800 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7900 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2800 2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7800 3.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2600 5.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7600 5.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7600 6.7800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 2 3
8 9 1 0
9 15 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 1 0
12 14 2 0
14 15 1 0
7 16 1 0
16 17 2 0
16 18 1 0
M END
> <AMW> (154)
248.322
> <CLOGP> (154)
4.59
> <CP> (154)
4.526;-0P;4.71
> <CR> (154)
7.483;-0R;4.71
> <DAYLIGHT.FPG> (154)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (154)
4.526
> <FP> (154)
.0DyAc+F6c7JVEIE0K66OFIZJH1u+WZIMojDgUz1Ilo.2;2048;122;256;101;1
> <ISM> (154)
CCCCCCC(=Cc1ccc(O)cc1)C(=O)O
> <LIPINSKI_VIOLATIONS> (154)
0;0000
> <NUM_HACCEPTORS> (154)
2
> <NUM_HDONORS> (154)
2
> <NUM_HETEROATOMS> (154)
3
> <NUM_LIPINSKIHACCEPTORS> (154)
3
> <NUM_LIPINSKIHDONORS> (154)
2
> <NUM_RINGS> (154)
1
> <NUM_ROTATABLEBONDS> (154)
7
> <NUM_ROTATABLEBONDS_O> (154)
7
> <SMILES> (154)
CCCCCCC(=Cc1ccc(O)cc1)C(=O)O
$$$$
RDKit 2D
21 22 0 0 0 0 0 0 0 0999 V2000
-0.2700 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2400 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2600 2.4100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2700 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2400 4.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2600 4.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7600 5.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7700 5.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2800 5.9200 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
3.2700 4.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2900 4.1600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7600 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2600 2.3900 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
1.7500 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2800 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7600 4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7700 4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2800 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2900 3.2800 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
-2.7800 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7800 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 2 3
5 6 1 0
6 14 1 0
6 7 2 0
7 8 1 0
8 9 1 0
8 10 2 0
10 11 1 0
10 12 1 0
12 13 1 0
12 14 2 0
4 15 1 0
15 21 1 0
15 16 2 0
16 17 1 0
17 18 2 0
18 19 1 0
18 20 1 0
20 21 2 0
M END
> <AMW> (155)
523.94716
> <CLOGP> (155)
6.30
> <CP> (155)
5.610;-0P;4.71
> <CR> (155)
10.072;-0R;4.71
> <DAYLIGHT.FPG> (155)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (155)
5.610
> <FP> (155)
.XDeAyBtscllmIpn1yQ38FKZRH54DeZESRb9wUNHGto.2;2048;157;256;128;1
> <ISM> (155)
OC(=O)C(=Cc1cc(Br)c(O)c(Br)c1)c2ccc(I)cc2
> <LIPINSKI_VIOLATIONS> (155)
2;1001
> <NUM_HACCEPTORS> (155)
2
> <NUM_HDONORS> (155)
2
> <NUM_HETEROATOMS> (155)
6
> <NUM_LIPINSKIHACCEPTORS> (155)
3
> <NUM_LIPINSKIHDONORS> (155)
2
> <NUM_RINGS> (155)
2
> <NUM_ROTATABLEBONDS> (155)
3
> <NUM_ROTATABLEBONDS_O> (155)
3
> <SMILES> (155)
OC(=O)C(=Cc1cc(Br)c(O)c(Br)c1)c2ccc(I)cc2
$$$$
RDKit 2D
21 22 0 0 0 0 0 0 0 0999 V2000
-0.2700 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2400 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2600 2.4100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2700 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2400 4.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2600 4.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7600 5.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7700 5.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2800 5.9200 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.2700 4.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2900 4.1600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7600 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2600 2.3900 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.7500 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2800 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7600 4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7700 4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2800 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2900 3.2800 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
-2.7800 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7800 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 2 3
5 6 1 0
6 14 1 0
6 7 2 0
7 8 1 0
8 9 1 0
8 10 2 0
10 11 1 0
10 12 1 0
12 13 1 0
12 14 2 0
4 15 1 0
15 21 1 0
15 16 2 0
16 17 1 0
17 18 2 0
18 19 1 0
18 20 1 0
20 21 2 0
M END
> <AMW> (156)
435.04456
> <CLOGP> (156)
5.81
> <CP> (156)
5.210;-0P;4.71
> <CR> (156)
9.501;-0R;4.71
> <DAYLIGHT.FPG> (156)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (156)
5.210
> <FP> (156)
.mDegiBH6dFluQJm0yQ5eJ4ZRnH2BeZEMRbTwUNHGto.2;2048;155;256;125;1
> <ISM> (156)
OC(=O)C(=Cc1cc(Cl)c(O)c(Cl)c1)c2ccc(I)cc2
> <LIPINSKI_VIOLATIONS> (156)
1;0001
> <NUM_HACCEPTORS> (156)
2
> <NUM_HDONORS> (156)
2
> <NUM_HETEROATOMS> (156)
6
> <NUM_LIPINSKIHACCEPTORS> (156)
3
> <NUM_LIPINSKIHDONORS> (156)
2
> <NUM_RINGS> (156)
2
> <NUM_ROTATABLEBONDS> (156)
3
> <NUM_ROTATABLEBONDS_O> (156)
3
> <SMILES> (156)
OC(=O)C(=Cc1cc(Cl)c(O)c(Cl)c1)c2ccc(I)cc2
$$$$
RDKit 2D
21 22 0 0 0 0 0 0 0 0999 V2000
-0.2700 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2400 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2600 2.4100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2700 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2400 4.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2600 4.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7600 5.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7700 5.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2800 5.9200 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
3.2700 4.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2900 4.1600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7600 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2600 2.3900 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
1.7500 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2800 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7600 4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7700 4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2800 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2900 3.2800 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
-2.7800 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7800 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 2 3
5 6 1 0
6 14 1 0
6 7 2 0
7 8 1 0
8 9 1 0
8 10 2 0
10 11 1 0
10 12 1 0
12 13 1 0
12 14 2 0
4 15 1 0
15 21 1 0
15 16 2 0
16 17 1 0
17 18 2 0
18 19 1 0
18 20 1 0
20 21 2 0
M END
> <AMW> (157)
617.94816
> <CLOGP> (157)
6.86
> <CP> (157)
5.990;-0P;4.71
> <CR> (157)
11.131;-0R;4.71
> <DAYLIGHT.FPG> (157)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (157)
5.990
> <FP> (157)
EWDeAiBF6cFlmIJu0yQ38H4bRHX4BeZkMRb9gUNHOtw.2;2048;142;256;120;1
> <ISM> (157)
OC(=O)C(=Cc1cc(I)c(O)c(I)c1)c2ccc(I)cc2
> <LIPINSKI_VIOLATIONS> (157)
2;1001
> <NUM_HACCEPTORS> (157)
2
> <NUM_HDONORS> (157)
2
> <NUM_HETEROATOMS> (157)
6
> <NUM_LIPINSKIHACCEPTORS> (157)
3
> <NUM_LIPINSKIHDONORS> (157)
2
> <NUM_RINGS> (157)
2
> <NUM_ROTATABLEBONDS> (157)
3
> <NUM_ROTATABLEBONDS_O> (157)
3
> <SMILES> (157)
OC(=O)C(=Cc1cc(I)c(O)c(I)c1)c2ccc(I)cc2
$$$$
RDKit 2D
13 13 0 0 0 0 0 0 0 0999 V2000
-1.2000 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4600 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7400 3.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2400 2.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4800 1.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4600 1.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1800 2.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1600 2.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9200 3.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9500 3.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4400 2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7000 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1600 2.0400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 3
3 4 1 0
4 10 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 1 0
7 9 2 0
9 10 1 0
2 11 1 0
11 12 2 0
11 13 1 0
M END
> <AMW> (158)
178.1876
> <CLOGP> (158)
2.14
> <CP> (158)
1.881;-0P;4.71
> <CR> (158)
5.164;-0R;4.71
> <DAYLIGHT.FPG> (158)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (158)
1.881
> <FP> (158)
.0DeAc+F6c+JVEIE0I668F2ZJH1.+WZEMIb9gUP1Elo.2;2048;94;256;84;1
> <ISM> (158)
CC(=Cc1ccc(O)cc1)C(=O)O
> <LIPINSKI_VIOLATIONS> (158)
0;0000
> <NUM_HACCEPTORS> (158)
2
> <NUM_HDONORS> (158)
2
> <NUM_HETEROATOMS> (158)
3
> <NUM_LIPINSKIHACCEPTORS> (158)
3
> <NUM_LIPINSKIHDONORS> (158)
2
> <NUM_RINGS> (158)
1
> <NUM_ROTATABLEBONDS> (158)
2
> <NUM_ROTATABLEBONDS_O> (158)
2
> <SMILES> (158)
CC(=Cc1ccc(O)cc1)C(=O)O
$$$$
RDKit 2D
20 21 0 0 0 0 0 0 0 0999 V2000
0.0400 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2300 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9500 1.7900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5000 3.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2200 4.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 4.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5000 5.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2100 6.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9400 7.3900 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
2.1700 6.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4300 5.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4100 4.8900 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
1.7200 4.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9800 3.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4800 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7200 4.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6900 4.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4100 4.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1500 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1800 3.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 2 3
5 6 1 0
6 13 1 0
6 7 2 0
7 8 1 0
8 9 1 0
8 10 2 0
10 11 1 0
11 12 1 0
11 13 2 0
13 14 1 0
4 15 1 0
15 20 1 0
15 16 2 0
16 17 1 0
17 18 2 0
18 19 1 0
19 20 2 0
M END
> <AMW> (159)
398.0506
> <CLOGP> (159)
5.13
> <CP> (159)
4.767;-0P;4.71
> <CR> (159)
8.766;-0R;4.71
> <DAYLIGHT.FPG> (159)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (159)
4.767
> <FP> (159)
+XDeAu+tsclFmIpH5K6.8FKhBHD0DeZkSRb9wUNHGto.2;2048;148;256;120;1
> <ISM> (159)
OC(=O)C(=Cc1cc(Br)cc(Br)c1O)c2ccccc2
> <LIPINSKI_VIOLATIONS> (159)
0;0000
> <NUM_HACCEPTORS> (159)
2
> <NUM_HDONORS> (159)
2
> <NUM_HETEROATOMS> (159)
5
> <NUM_LIPINSKIHACCEPTORS> (159)
3
> <NUM_LIPINSKIHDONORS> (159)
2
> <NUM_RINGS> (159)
2
> <NUM_ROTATABLEBONDS> (159)
3
> <NUM_ROTATABLEBONDS_O> (159)
3
> <SMILES> (159)
OC(=O)C(=Cc1cc(Br)cc(Br)c1O)c2ccccc2
$$$$
RDKit 2D
20 21 0 0 0 0 0 0 0 0999 V2000
-0.7700 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2600 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 2.4100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7700 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2600 4.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 4.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2500 5.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2700 5.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7800 5.9200 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
2.7700 4.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7900 4.1600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2600 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7600 2.3900 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
1.2500 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7800 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2700 4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2800 4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7900 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2900 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2900 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 2 3
5 6 1 0
6 14 1 0
6 7 2 0
7 8 1 0
8 9 1 0
8 10 2 0
10 11 1 0
10 12 1 0
12 13 1 0
12 14 2 0
4 15 1 0
15 20 1 0
15 16 2 0
16 17 1 0
17 18 2 0
18 19 1 0
19 20 2 0
M END
> <AMW> (160)
398.0506
> <CLOGP> (160)
5.13
> <CP> (160)
4.487;-0P;4.71
> <CR> (160)
8.766;-0R;4.71
> <DAYLIGHT.FPG> (160)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (160)
4.487
> <FP> (160)
.XDeAu+tsclFmIpH1K6.8FKZRH54DeZESRb9wUNHGto.2;2048;142;256;117;1
> <ISM> (160)
OC(=O)C(=Cc1cc(Br)c(O)c(Br)c1)c2ccccc2
> <LIPINSKI_VIOLATIONS> (160)
0;0000
> <NUM_HACCEPTORS> (160)
2
> <NUM_HDONORS> (160)
2
> <NUM_HETEROATOMS> (160)
5
> <NUM_LIPINSKIHACCEPTORS> (160)
3
> <NUM_LIPINSKIHDONORS> (160)
2
> <NUM_RINGS> (160)
2
> <NUM_ROTATABLEBONDS> (160)
3
> <NUM_ROTATABLEBONDS_O> (160)
3
> <SMILES> (160)
OC(=O)C(=Cc1cc(Br)c(O)c(Br)c1)c2ccccc2
$$$$
RDKit 2D
20 21 0 0 0 0 0 0 0 0999 V2000
-0.7700 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2600 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 2.4100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7700 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2600 4.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 4.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2500 5.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2700 5.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7800 5.9200 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.7700 4.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7900 4.1600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2600 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7600 2.3900 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.2500 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7800 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2700 4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2800 4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7900 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2900 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2900 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 2 3
5 6 1 0
6 14 1 0
6 7 2 0
7 8 1 0
8 9 1 0
8 10 2 0
10 11 1 0
10 12 1 0
12 13 1 0
12 14 2 0
4 15 1 0
15 20 1 0
15 16 2 0
16 17 1 0
17 18 2 0
18 19 1 0
19 20 2 0
M END
> <AMW> (161)
309.148
> <CLOGP> (161)
4.64
> <CP> (161)
4.087;-0P;4.71
> <CR> (161)
8.194;-0R;4.71
> <DAYLIGHT.FPG> (161)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (161)
4.087
> <FP> (161)
.mDege+H6dFFuQJG0K60eJ4ZRnH2BeZEMRbTwUNHGto.2;2048;140;256;114;1
> <ISM> (161)
OC(=O)C(=Cc1cc(Cl)c(O)c(Cl)c1)c2ccccc2
> <LIPINSKI_VIOLATIONS> (161)
0;0000
> <NUM_HACCEPTORS> (161)
2
> <NUM_HDONORS> (161)
2
> <NUM_HETEROATOMS> (161)
5
> <NUM_LIPINSKIHACCEPTORS> (161)
3
> <NUM_LIPINSKIHDONORS> (161)
2
> <NUM_RINGS> (161)
2
> <NUM_ROTATABLEBONDS> (161)
3
> <NUM_ROTATABLEBONDS_O> (161)
3
> <SMILES> (161)
OC(=O)C(=Cc1cc(Cl)c(O)c(Cl)c1)c2ccccc2
$$$$
RDKit 2D
18 19 0 0 0 0 0 0 0 0999 V2000
1.3300 4.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3500 4.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0900 5.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3700 3.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1000 3.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8900 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1400 1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1100 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8300 2.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5700 3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2900 3.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6000 3.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3500 4.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5900 5.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5700 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2900 4.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0300 3.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0600 3.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 2 3
5 6 1 0
6 12 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 1 0
10 12 2 0
4 13 1 0
13 18 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
M END
> <AMW> (162)
240.25848
> <CLOGP> (162)
3.35
> <CP> (162)
2.920;-0P;4.71
> <CR> (162)
7.212;-0R;4.71
> <DAYLIGHT.FPG> (162)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (162)
2.920
> <FP> (162)
.WDWAe+F6cJFmIJG0K7.8F4ZBH1.ReZMMRb9gUNHHto.2;2048;119;256;102;1
> <ISM> (162)
OC(=O)C(=Cc1cccc(O)c1)c2ccccc2
> <LIPINSKI_VIOLATIONS> (162)
0;0000
> <NUM_HACCEPTORS> (162)
2
> <NUM_HDONORS> (162)
2
> <NUM_HETEROATOMS> (162)
3
> <NUM_LIPINSKIHACCEPTORS> (162)
3
> <NUM_LIPINSKIHDONORS> (162)
2
> <NUM_RINGS> (162)
2
> <NUM_ROTATABLEBONDS> (162)
3
> <NUM_ROTATABLEBONDS_O> (162)
3
> <SMILES> (162)
OC(=O)C(=Cc1cccc(O)c1)c2ccccc2
$$$$
RDKit 2D
24 25 0 0 0 0 0 0 0 0999 V2000
0.0300 1.5300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2900 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4300 3.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1700 4.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8500 4.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1200 5.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4000 6.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5800 5.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8600 4.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8300 4.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5400 5.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5200 5.1100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2700 6.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3000 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0400 7.5800 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.0600 7.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7900 8.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0300 7.8400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5500 3.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2800 2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5400 4.0100 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2.2700 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5200 4.2800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8000 3.0300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 20 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 1 0
6 7 2 3
7 8 1 0
8 14 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
11 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
15 17 2 0
15 18 1 0
5 19 2 0
19 20 1 0
19 21 1 0
21 22 2 0
21 23 2 0
21 24 1 0
M END
> <AMW> (163)
370.40704
> <CLOGP> (163)
-1.42
> <CP> (163)
-3.594;-0P;4.71
> <CR> (163)
9.043;-42R;4.71
> <DAYLIGHT.FPG> (163)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (163)
-3.594
> <FP> (163)
E47qbU1.wUk7tNGOG.ucOs0LYy+U6C4UOlqfgdEJ9vo.2;2048;132;256;107;1
> <ISM> (163)
Nc1ccc(C=Cc2ccc(N)cc2S(=O)(=O)O)c(c1)S(=O)(=O)O
> <LIPINSKI_VIOLATIONS> (163)
0;0000
> <NUM_HACCEPTORS> (163)
6
> <NUM_HDONORS> (163)
4
> <NUM_HETEROATOMS> (163)
10
> <NUM_LIPINSKIHACCEPTORS> (163)
8
> <NUM_LIPINSKIHDONORS> (163)
6
> <NUM_RINGS> (163)
2
> <NUM_ROTATABLEBONDS> (163)
4
> <NUM_ROTATABLEBONDS_O> (163)
4
> <SMILES> (163)
Nc1ccc(C=Cc2ccc(N)cc2S(=O)(=O)O)c(c1)S(=O)(=O)O
$$$$
RDKit 2D
10 9 0 0 0 0 0 0 0 0999 V2000
2.3200 2.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3400 2.7100 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.6100 3.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0800 1.7300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3600 2.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3600 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3400 2.5100 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.0700 3.4900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3200 2.7700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6000 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 2 0
2 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
7 9 2 0
7 10 1 0
M END
> <AMW> (164)
190.19804
> <CLOGP> (164)
-2.89
> <CP> (164)
-2.050;-40P;4.71
> <CR> (164)
3.156;-42R;4.71
> <DAYLIGHT.FPG> (164)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (164)
-2.050
> <FP> (164)
.01vU2+0IV3fVsml3.2W0U..1;2048;46;128;40;1
> <ISM> (164)
OS(=O)(=O)CCS(=O)(=O)O
> <LIPINSKI_VIOLATIONS> (164)
0;0000
> <NUM_HACCEPTORS> (164)
4
> <NUM_HDONORS> (164)
2
> <NUM_HETEROATOMS> (164)
8
> <NUM_LIPINSKIHACCEPTORS> (164)
6
> <NUM_LIPINSKIHDONORS> (164)
2
> <NUM_RINGS> (164)
0
> <NUM_ROTATABLEBONDS> (164)
3
> <NUM_ROTATABLEBONDS_O> (164)
3
> <SMILES> (164)
OS(=O)(=O)CCS(=O)(=O)O
$$$$
RDKit 2D
13 13 0 0 0 0 0 0 0 0999 V2000
-0.8900 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6300 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3500 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6200 3.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0900 4.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1700 5.4300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0700 4.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7900 4.9100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3400 3.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3200 2.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6000 3.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8600 4.9700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3200 3.2600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 9 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
5 7 1 0
7 8 1 0
7 9 1 0
9 10 1 0
4 11 1 0
11 12 2 0
11 13 1 0
M END
> <AMW> (165)
194.1412
> <CLOGP> (165)
-2.72
> <CP> (165)
-2.692;-0P;4.71
> <CR> (165)
3.737;-0R;4.71
> <DAYLIGHT.FPG> (165)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (165)
-2.692
> <FP> (165)
V4NaDUSNEc3JZX2l1OA6E+EsKFf.MUMJsU6BtMvG4IY.2;2048;116;256;98;1
> <ISM> (165)
OC1OC(C(O)C(O)C1O)C(=O)O
> <LIPINSKI_VIOLATIONS> (165)
0;0000
> <NUM_HACCEPTORS> (165)
6
> <NUM_HDONORS> (165)
5
> <NUM_HETEROATOMS> (165)
7
> <NUM_LIPINSKIHACCEPTORS> (165)
7
> <NUM_LIPINSKIHDONORS> (165)
5
> <NUM_RINGS> (165)
1
> <NUM_ROTATABLEBONDS> (165)
1
> <NUM_ROTATABLEBONDS_O> (165)
1
> <P1> (165)
-2.57
> <SMILES> (165)
OC1OC(C(O)C(O)C1O)C(=O)O
$$$$
RDKit 2D
5 4 0 0 0 0 0 0 0 0999 V2000
1.3400 1.7900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3600 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3600 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0900 3.2300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3400 1.9800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
3 5 1 0
M END
> <AMW> (166)
76.05196
> <CLOGP> (166)
-1.07
> <CP> (166)
-1.043;-0P;4.71
> <CR> (166)
1.447;-0R;4.71
> <DAYLIGHT.FPG> (166)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (166)
-1.043
> <FP> (166)
IM7lA2w1E7U.2;2048;25;64;22;1
> <ISM> (166)
OCC(=O)O
> <LIPINSKI_VIOLATIONS> (166)
0;0000
> <NUM_HACCEPTORS> (166)
2
> <NUM_HDONORS> (166)
2
> <NUM_HETEROATOMS> (166)
3
> <NUM_LIPINSKIHACCEPTORS> (166)
3
> <NUM_LIPINSKIHDONORS> (166)
2
> <NUM_RINGS> (166)
0
> <NUM_ROTATABLEBONDS> (166)
1
> <NUM_ROTATABLEBONDS_O> (166)
1
> <P1> (166)
-1.11
> <SMILES> (166)
OCC(=O)O
$$$$
RDKit 2D
8 7 0 0 0 0 0 0 0 0999 V2000
0.8800 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8800 2.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7600 3.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0100 4.0600 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
-0.8800 2.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8800 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7600 3.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
4 6 1 0
6 7 2 0
6 8 1 0
M END
> <AMW> (167)
181.02926
> <CLOGP> (167)
1.76
> <CP> (167)
1.516;-0P;4.71
> <CR> (167)
3.462;-0R;4.71
> <DAYLIGHT.FPG> (167)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (167)
1.516
> <FP> (167)
2.9o6211.7FBV.3F1u6t0k..1;2048;43;128;40;1
> <ISM> (167)
CC(C)C(Br)C(=O)O
> <LIPINSKI_VIOLATIONS> (167)
0;0000
> <NUM_HACCEPTORS> (167)
1
> <NUM_HDONORS> (167)
1
> <NUM_HETEROATOMS> (167)
3
> <NUM_LIPINSKIHACCEPTORS> (167)
2
> <NUM_LIPINSKIHDONORS> (167)
1
> <NUM_RINGS> (167)
0
> <NUM_ROTATABLEBONDS> (167)
2
> <NUM_ROTATABLEBONDS_O> (167)
2
> <SMILES> (167)
CC(C)C(Br)C(=O)O
$$$$
RDKit 2D
15 16 0 0 0 0 0 0 0 0999 V2000
-2.5300 2.5300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5100 2.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0000 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4900 2.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0100 3.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4900 4.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0100 5.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0200 5.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5200 4.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0100 3.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 2.5400 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 3.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5300 2.5400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 11 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 11 1 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
5 12 1 0
12 13 2 0
12 14 2 0
12 15 1 0
M END
> <AMW> (168)
223.2524
> <CLOGP> (168)
-0.91
> <CP> (168)
-0.698;-0P;4.71
> <CR> (168)
5.771;-42R;4.71
> <DAYLIGHT.FPG> (168)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (168)
-0.698
> <FP> (168)
.0Nqb2..RU.7NNGEG.WYMkW5Yu.k6F4U0lknY7.16F2.2;2048;90;256;78;1
> <ISM> (168)
Nc1ccc(c2ccccc12)S(=O)(=O)O
> <LIPINSKI_VIOLATIONS> (168)
0;0000
> <NUM_HACCEPTORS> (168)
3
> <NUM_HDONORS> (168)
2
> <NUM_HETEROATOMS> (168)
5
> <NUM_LIPINSKIHACCEPTORS> (168)
4
> <NUM_LIPINSKIHDONORS> (168)
3
> <NUM_RINGS> (168)
2
> <NUM_ROTATABLEBONDS> (168)
1
> <NUM_ROTATABLEBONDS_O> (168)
1
> <SMILES> (168)
Nc1ccc(c2ccccc12)S(=O)(=O)O
$$$$
RDKit 2D
27 29 0 0 0 0 0 0 0 0999 V2000
-4.2800 4.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7800 5.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7700 5.0100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2600 5.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7600 6.7800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2500 5.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7300 6.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3100 6.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8100 7.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2900 8.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7100 8.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2300 7.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 5.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2500 4.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7400 3.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2500 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2300 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7500 2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2400 3.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7700 4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2500 5.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2700 3.2700 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3.2700 4.2800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2800 3.2700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2600 2.2600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 1 0
7 12 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
6 13 1 0
13 23 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 22 1 0
16 17 1 0
17 18 1 0
17 19 2 0
19 20 1 0
20 21 2 0
21 22 1 0
22 23 2 0
20 24 1 0
24 25 2 0
24 26 2 0
24 27 1 0
M END
> <AMW> (169)
387.41312
> <CLOGP> (169)
2.19
> <CP> (169)
1.615;-40P;4.71
> <CR> (169)
10.015;-42R;4.71
> <DAYLIGHT.FPG> (169)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (169)
1.615
> <FP> (169)
+0Aaik.ETUV6UP2+0662S6Y1Wu.EcE5U.lctc1I1Yn2.+j02Ed3W.U5YZdFc9e.1+6Iw2C.10N.cH0CEZU3V5...1;2048;175;512;160;1
> <ISM> (169)
CCOC(=O)N(c1ccccc1)c2ccc3c(O)cc(cc3c2)S(=O)(=O)O
> <LIPINSKI_VIOLATIONS> (169)
0;0000
> <NUM_HACCEPTORS> (169)
5
> <NUM_HDONORS> (169)
2
> <NUM_HETEROATOMS> (169)
8
> <NUM_LIPINSKIHACCEPTORS> (169)
7
> <NUM_LIPINSKIHDONORS> (169)
2
> <NUM_RINGS> (169)
3
> <NUM_ROTATABLEBONDS> (169)
4
> <NUM_ROTATABLEBONDS_O> (169)
6
> <SMILES> (169)
CCOC(=O)N(c1ccccc1)c2ccc3c(O)cc(cc3c2)S(=O)(=O)O
$$$$
RDKit 2D
16 16 0 0 0 0 0 0 0 0999 V2000
-2.7000 3.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7200 3.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4600 4.7100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4800 4.9700 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 5.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2200 3.9900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7600 3.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4700 4.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4400 4.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7000 3.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9800 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2400 1.5300 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.0000 2.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5000 5.2300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7600 6.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7400 6.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 1 0
7 13 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
11 13 1 0
4 14 1 0
14 15 1 0
15 16 1 0
M END
> <AMW> (170)
263.6605
> <CLOGP> (170)
1.82
> <CP> (170)
2.778;-59P;4.71
> <CR> (170)
6.501;-42R;4.71
> <DAYLIGHT.FPG> (170)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (170)
2.778
> <FP> (170)
Uuh0T6W1AVZ+fvGI8.g4PYkDQHNUQU5Nk6Uio2MEUTo.2;2048;126;256;104;1
> <ISM> (170)
CCOP(=O)(Nc1cccc(Cl)c1)OCC
> <LIPINSKI_VIOLATIONS> (170)
0;0000
> <NUM_HACCEPTORS> (170)
3
> <NUM_HDONORS> (170)
1
> <NUM_HETEROATOMS> (170)
6
> <NUM_LIPINSKIHACCEPTORS> (170)
4
> <NUM_LIPINSKIHDONORS> (170)
1
> <NUM_RINGS> (170)
1
> <NUM_ROTATABLEBONDS> (170)
6
> <NUM_ROTATABLEBONDS_O> (170)
6
> <SMILES> (170)
CCOP(=O)(Nc1cccc(Cl)c1)OCC
$$$$
RDKit 2D
9 9 0 0 0 0 0 0 0 0999 V2000
1.3600 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1000 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8200 3.2300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1200 2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1200 3.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1000 3.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8200 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5600 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5900 2.0500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 9 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
M END
> <AMW> (171)
123.11124
> <CLOGP> (171)
0.69
> <CP> (171)
1.219;-0P;4.71
> <CR> (171)
3.130;-0R;4.71
> <DAYLIGHT.FPG> (171)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (171)
1.219
> <FP> (171)
29VWAm.LAU2+Y0Iob2QUO+36arF.00SVu2a1UkQi.lY.2;2048;103;256;89;1
> <ISM> (171)
OC(=O)c1ccccn1
> <LIPINSKI_VIOLATIONS> (171)
0;0000
> <NUM_HACCEPTORS> (171)
2
> <NUM_HDONORS> (171)
1
> <NUM_HETEROATOMS> (171)
3
> <NUM_LIPINSKIHACCEPTORS> (171)
3
> <NUM_LIPINSKIHDONORS> (171)
1
> <NUM_RINGS> (171)
1
> <NUM_ROTATABLEBONDS> (171)
1
> <NUM_ROTATABLEBONDS_O> (171)
1
> <SMILES> (171)
OC(=O)c1ccccn1
$$$$
RDKit 2D
6 5 0 0 0 0 0 0 0 0999 V2000
0.1000 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3600 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3400 2.7700 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
-0.3600 3.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3400 2.9600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0900 4.2100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 2 0
4 6 1 0
M END
> <AMW> (172)
152.9755
> <CLOGP> (172)
0.85
> <CP> (172)
0.588;-0P;4.71
> <CR> (172)
2.535;-0R;4.71
> <DAYLIGHT.FPG> (172)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (172)
0.588
> <FP> (172)
LMPlQIzX87o.2;2048;38;64;34;1
> <ISM> (172)
CC(Br)C(=O)O
> <LIPINSKI_VIOLATIONS> (172)
0;0000
> <NUM_HACCEPTORS> (172)
1
> <NUM_HDONORS> (172)
1
> <NUM_HETEROATOMS> (172)
3
> <NUM_LIPINSKIHACCEPTORS> (172)
2
> <NUM_LIPINSKIHDONORS> (172)
1
> <NUM_RINGS> (172)
0
> <NUM_ROTATABLEBONDS> (172)
1
> <NUM_ROTATABLEBONDS_O> (172)
1
> <P1> (172)
0.92
> <SMILES> (172)
CC(Br)C(=O)O
$$$$
RDKit 2D
6 5 0 0 0 0 0 0 0 0999 V2000
0.1000 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3600 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3400 2.7700 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.3600 3.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3400 2.9600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0900 4.2100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 2 0
4 6 1 0
M END
> <AMW> (173)
108.5242
> <CLOGP> (173)
0.76
> <CP> (173)
0.448;-0P;4.71
> <CR> (173)
2.249;-0R;4.71
> <DAYLIGHT.FPG> (173)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (173)
0.448
> <FP> (173)
RuPxQ2y907U.2;2048;39;64;33;1
> <ISM> (173)
CC(Cl)C(=O)O
> <LIPINSKI_VIOLATIONS> (173)
0;0000
> <NUM_HACCEPTORS> (173)
1
> <NUM_HDONORS> (173)
1
> <NUM_HETEROATOMS> (173)
3
> <NUM_LIPINSKIHACCEPTORS> (173)
2
> <NUM_LIPINSKIHDONORS> (173)
1
> <NUM_RINGS> (173)
0
> <NUM_ROTATABLEBONDS> (173)
1
> <NUM_ROTATABLEBONDS_O> (173)
1
> <SMILES> (173)
CC(Cl)C(=O)O
$$$$
RDKit 2D
6 5 0 0 0 0 0 0 0 0999 V2000
-0.8800 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8800 2.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7600 3.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 3.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8800 2.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7600 3.0200 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 1 0
M END
> <AMW> (174)
108.5242
> <CLOGP> (174)
0.83
> <CP> (174)
0.398;-0P;4.71
> <CR> (174)
2.249;-0R;4.71
> <DAYLIGHT.FPG> (174)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (174)
0.398
> <FP> (174)
JvPpQYy10BU.2;2048;39;64;33;1
> <ISM> (174)
OC(=O)CCCl
> <LIPINSKI_VIOLATIONS> (174)
0;0000
> <NUM_HACCEPTORS> (174)
1
> <NUM_HDONORS> (174)
1
> <NUM_HETEROATOMS> (174)
3
> <NUM_LIPINSKIHACCEPTORS> (174)
2
> <NUM_LIPINSKIHDONORS> (174)
1
> <NUM_RINGS> (174)
0
> <NUM_ROTATABLEBONDS> (174)
2
> <NUM_ROTATABLEBONDS_O> (174)
2
> <P1> (174)
0.41
> <SMILES> (174)
OC(=O)CCCl
$$$$
RDKit 2D
7 6 0 0 0 0 0 0 0 0999 V2000
0.8800 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8800 2.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7600 3.0400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0100 4.0600 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
-0.8800 2.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7600 3.0500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
4 6 1 0
6 7 1 0
M END
> <AMW> (175)
231.87156
> <CLOGP> (175)
1.19
> <CP> (175)
1.071;-0P;4.71
> <CR> (175)
3.312;-0R;4.71
> <DAYLIGHT.FPG> (175)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (175)
1.071
> <FP> (175)
rMPlQIzX87o.2;2048;42;64;35;1
> <ISM> (175)
OC(=O)C(Br)CBr
> <LIPINSKI_VIOLATIONS> (175)
0;0000
> <NUM_HACCEPTORS> (175)
1
> <NUM_HDONORS> (175)
1
> <NUM_HETEROATOMS> (175)
4
> <NUM_LIPINSKIHACCEPTORS> (175)
2
> <NUM_LIPINSKIHDONORS> (175)
1
> <NUM_RINGS> (175)
0
> <NUM_ROTATABLEBONDS> (175)
2
> <NUM_ROTATABLEBONDS_O> (175)
2
> <SMILES> (175)
OC(=O)C(Br)CBr
$$$$
RDKit 2D
12 12 0 0 0 0 0 0 0 0999 V2000
-1.7500 1.5700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7500 2.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6200 3.0900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8700 3.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8700 4.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 4.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8800 4.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8700 3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0100 2.5500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7500 2.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7400 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6200 3.0400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 9 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
8 10 1 0
10 11 2 0
10 12 1 0
M END
> <AMW> (176)
167.12104
> <CLOGP> (176)
0.57
> <CP> (176)
1.298;-0P;4.71
> <CR> (176)
3.783;-0R;4.71
> <DAYLIGHT.FPG> (176)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (176)
1.298
> <FP> (176)
29VWAq.LAU2+Y0Iob4QUS+3AazF.00SVuAa1WkQi.lY.2;2048;112;256;96;1
> <ISM> (176)
OC(=O)c1cccc(n1)C(=O)O
> <LIPINSKI_VIOLATIONS> (176)
0;0000
> <NUM_HACCEPTORS> (176)
3
> <NUM_HDONORS> (176)
2
> <NUM_HETEROATOMS> (176)
5
> <NUM_LIPINSKIHACCEPTORS> (176)
5
> <NUM_LIPINSKIHDONORS> (176)
2
> <NUM_RINGS> (176)
1
> <NUM_ROTATABLEBONDS> (176)
2
> <NUM_ROTATABLEBONDS_O> (176)
2
> <SMILES> (176)
OC(=O)c1cccc(n1)C(=O)O
$$$$
RDKit 2D
12 12 0 0 0 0 0 0 0 0999 V2000
2.2100 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9500 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6700 3.2300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9700 2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7300 3.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2500 3.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9700 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7100 2.3100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2600 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9500 3.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6700 2.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2100 4.5200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 9 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
7 10 1 0
10 11 2 0
10 12 1 0
M END
> <AMW> (177)
167.12104
> <CLOGP> (177)
0.57
> <CP> (177)
1.298;-0P;4.71
> <CR> (177)
3.783;-0R;4.71
> <DAYLIGHT.FPG> (177)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (177)
1.298
> <FP> (177)
2PVXQm.LBVI+a9Jor2QUO+3AazH.8WSVuYb1akRi.lY.2;2048;133;256;110;1
> <ISM> (177)
OC(=O)c1ccc(nc1)C(=O)O
> <LIPINSKI_VIOLATIONS> (177)
0;0000
> <NUM_HACCEPTORS> (177)
3
> <NUM_HDONORS> (177)
2
> <NUM_HETEROATOMS> (177)
5
> <NUM_LIPINSKIHACCEPTORS> (177)
5
> <NUM_LIPINSKIHDONORS> (177)
2
> <NUM_RINGS> (177)
1
> <NUM_ROTATABLEBONDS> (177)
2
> <NUM_ROTATABLEBONDS_O> (177)
2
> <SMILES> (177)
OC(=O)c1ccc(nc1)C(=O)O
$$$$
RDKit 2D
12 12 0 0 0 0 0 0 0 0999 V2000
-0.5100 1.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0100 2.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0200 2.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5000 3.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0000 4.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5000 5.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5100 5.0600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0100 4.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0000 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4800 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0200 2.4100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 9 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 1 0
10 11 2 0
10 12 1 0
M END
> <AMW> (178)
167.12104
> <CLOGP> (178)
-0.12
> <CP> (178)
-0.242;-0P;4.71
> <CR> (178)
3.783;-0R;4.71
> <DAYLIGHT.FPG> (178)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (178)
-0.242
> <FP> (178)
2PVXAm25cVI+a0IIr2Qc8++AYO1G.WK+u2Y1Yksi.lo.2;2048;112;256;92;1
> <ISM> (178)
OC(=O)c1ccncc1C(=O)O
> <LIPINSKI_VIOLATIONS> (178)
0;0000
> <NUM_HACCEPTORS> (178)
3
> <NUM_HDONORS> (178)
2
> <NUM_HETEROATOMS> (178)
5
> <NUM_LIPINSKIHACCEPTORS> (178)
5
> <NUM_LIPINSKIHDONORS> (178)
2
> <NUM_RINGS> (178)
1
> <NUM_ROTATABLEBONDS> (178)
2
> <NUM_ROTATABLEBONDS_O> (178)
2
> <SMILES> (178)
OC(=O)c1ccncc1C(=O)O
$$$$
RDKit 2D
6 5 0 0 0 0 0 0 0 0999 V2000
0.1000 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3600 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3400 2.7700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3600 3.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3400 2.9600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0900 4.2100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 2 0
4 6 1 0
M END
> <AMW> (179)
88.06296
> <CLOGP> (179)
-1.24
> <CP> (179)
-0.884;-40P;4.71
> <CR> (179)
1.793;-0R;4.71
> <DAYLIGHT.FPG> (179)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (179)
-0.884
> <FP> (179)
JMNlA2z107U.2;2048;29;64;26;1
> <ISM> (179)
CC(=O)C(=O)O
> <LIPINSKI_VIOLATIONS> (179)
0;0000
> <NUM_HACCEPTORS> (179)
2
> <NUM_HDONORS> (179)
1
> <NUM_HETEROATOMS> (179)
3
> <NUM_LIPINSKIHACCEPTORS> (179)
3
> <NUM_LIPINSKIHDONORS> (179)
1
> <NUM_RINGS> (179)
0
> <NUM_ROTATABLEBONDS> (179)
1
> <NUM_ROTATABLEBONDS_O> (179)
1
> <SMILES> (179)
CC(=O)C(=O)O
$$$$
RDKit 2D
10 10 0 0 0 0 0 0 0 0999 V2000
-1.8200 2.7700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1000 3.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3700 4.4700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1200 3.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5900 3.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5600 3.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8200 2.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1000 1.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1200 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6100 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 9 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 1 0
M END
> <AMW> (180)
138.12284
> <CLOGP> (180)
2.24
> <CP> (180)
2.187;-0P;4.71
> <CR> (180)
3.494;-0R;4.71
> <DAYLIGHT.FPG> (180)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (180)
2.187
> <FP> (180)
.SrrA4+J6o4dmOSl5UAVCE..1;2048;72;128;56;1
> <ISM> (180)
OC(=O)c1ccccc1O
> <LIPINSKI_VIOLATIONS> (180)
0;0000
> <NUM_HACCEPTORS> (180)
2
> <NUM_HDONORS> (180)
2
> <NUM_HETEROATOMS> (180)
3
> <NUM_LIPINSKIHACCEPTORS> (180)
3
> <NUM_LIPINSKIHDONORS> (180)
2
> <NUM_RINGS> (180)
1
> <NUM_ROTATABLEBONDS> (180)
1
> <NUM_ROTATABLEBONDS_O> (180)
1
> <P1> (180)
2.26
> <SMILES> (180)
OC(=O)c1ccccc1O
$$$$
RDKit 2D
16 16 0 0 0 0 0 0 0 0999 V2000
0.8600 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0300 2.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9000 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0100 3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8800 3.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8800 4.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 5.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8800 4.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7500 5.0400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6300 4.5200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7500 6.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8700 3.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7500 3.0100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7500 5.0600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7500 6.0700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6300 4.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 12 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
9 11 1 0
8 12 1 0
12 13 1 0
6 14 1 0
14 15 2 0
14 16 1 0
M CHG 4 9 1 11 -1 14 1 16 -1
M END
> <AMW> (181)
228.11804
> <CLOGP> (181)
-2.52
> <CP> (181)
2.319;-57P;4.71
> <CR> (181)
4.717;-0R;4.71
> <DAYLIGHT.FPG> (181)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (181)
2.319
> <FP> (181)
.aDqDW+RAaY3U1JEK1iUS65D3HFV605MeZbbtoMXmFY.2;2048;135;256;109;1
> <ISM> (181)
OC(=O)c1cc(cc([N+](=O)[O-])c1O)[N+](=O)[O-]
> <LIPINSKI_VIOLATIONS> (181)
0;0000
> <NUM_HACCEPTORS> (181)
6
> <NUM_HDONORS> (181)
2
> <NUM_HETEROATOMS> (181)
9
> <NUM_LIPINSKIHACCEPTORS> (181)
9
> <NUM_LIPINSKIHDONORS> (181)
2
> <NUM_RINGS> (181)
1
> <NUM_ROTATABLEBONDS> (181)
3
> <NUM_ROTATABLEBONDS_O> (181)
3
> <SMILES> (181)
OC(=O)c1cc(cc([N+](=O)[O-])c1O)[N+](=O)[O-]
$$$$
RDKit 2D
13 13 0 0 0 0 0 0 0 0999 V2000
-1.7500 1.5700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7500 2.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6200 3.0900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8700 3.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8700 4.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 4.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8800 4.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8700 3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7500 2.5400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7400 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6200 3.0400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0100 2.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0300 1.5400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 12 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
9 11 1 0
8 12 1 0
12 13 1 0
M CHG 2 9 1 11 -1
M END
> <AMW> (182)
183.12044
> <CLOGP> (182)
-0.14
> <CP> (182)
2.409;-57P;4.71
> <CR> (182)
4.106;-0R;4.71
> <DAYLIGHT.FPG> (182)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (182)
2.409
> <FP> (182)
.aDqDW+RAWY3U1JE41iUS65D3HFU605.eZbbdoMXmFY.2;2048;123;256;103;1
> <ISM> (182)
OC(=O)c1cccc([N+](=O)[O-])c1O
> <LIPINSKI_VIOLATIONS> (182)
0;0000
> <NUM_HACCEPTORS> (182)
4
> <NUM_HDONORS> (182)
2
> <NUM_HETEROATOMS> (182)
6
> <NUM_LIPINSKIHACCEPTORS> (182)
6
> <NUM_LIPINSKIHDONORS> (182)
2
> <NUM_RINGS> (182)
1
> <NUM_ROTATABLEBONDS> (182)
2
> <NUM_ROTATABLEBONDS_O> (182)
2
> <SMILES> (182)
OC(=O)c1cccc([N+](=O)[O-])c1O
$$$$
RDKit 2D
13 13 0 0 0 0 0 0 0 0999 V2000
2.6200 3.0400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7500 3.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7500 4.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8700 3.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0100 3.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8700 3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8800 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 1.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8700 2.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7500 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7500 3.5600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7400 4.5700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6200 3.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 9 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 1 0
6 11 1 0
11 12 2 0
11 13 1 0
M CHG 2 11 1 13 -1
M END
> <AMW> (183)
183.12044
> <CLOGP> (183)
-0.14
> <CP> (183)
2.409;-57P;4.71
> <CR> (183)
4.106;-0R;4.71
> <DAYLIGHT.FPG> (183)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (183)
2.409
> <FP> (183)
.aDqDW+RAWY3U1JE41iUS65D3HFU6056eZabtoMXkFY.2;2048;123;256;103;1
> <ISM> (183)
OC(=O)c1cc(ccc1O)[N+](=O)[O-]
> <LIPINSKI_VIOLATIONS> (183)
0;0000
> <NUM_HACCEPTORS> (183)
4
> <NUM_HDONORS> (183)
2
> <NUM_HETEROATOMS> (183)
6
> <NUM_LIPINSKIHACCEPTORS> (183)
6
> <NUM_LIPINSKIHDONORS> (183)
2
> <NUM_RINGS> (183)
1
> <NUM_ROTATABLEBONDS> (183)
2
> <NUM_ROTATABLEBONDS_O> (183)
2
> <SMILES> (183)
OC(=O)c1cc(ccc1O)[N+](=O)[O-]
$$$$
RDKit 2D
8 7 0 0 0 0 0 0 0 0999 V2000
-2.0300 2.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0200 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5100 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5100 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0200 4.1700 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
1.0100 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4900 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0300 2.4100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
4 6 1 0
6 7 2 0
6 8 1 0
M END
> <AMW> (184)
181.02926
> <CLOGP> (184)
1.83
> <CP> (184)
1.646;-0P;4.71
> <CR> (184)
3.462;-0R;4.71
> <DAYLIGHT.FPG> (184)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (184)
1.646
> <FP> (184)
2.9oA211.7FBVUJF1u6t0E..1;2048;46;128;42;1
> <ISM> (184)
CCCC(Br)C(=O)O
> <LIPINSKI_VIOLATIONS> (184)
0;0000
> <NUM_HACCEPTORS> (184)
1
> <NUM_HDONORS> (184)
1
> <NUM_HETEROATOMS> (184)
3
> <NUM_LIPINSKIHACCEPTORS> (184)
2
> <NUM_LIPINSKIHDONORS> (184)
1
> <NUM_RINGS> (184)
0
> <NUM_ROTATABLEBONDS> (184)
3
> <NUM_ROTATABLEBONDS_O> (184)
3
> <SMILES> (184)
CCCC(Br)C(=O)O
$$$$
RDKit 2D
20 21 0 0 0 0 0 0 0 0999 V2000
-3.9300 4.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0600 4.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0900 3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2000 2.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2100 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3300 3.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4400 2.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3200 4.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1800 4.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4400 4.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4400 5.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4400 4.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3300 4.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1700 3.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0600 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9300 3.9800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0700 5.5100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1900 6.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1900 7.0300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3300 5.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 9 1 0
2 3 1 0
3 4 1 0
4 5 1 0
4 6 1 0
6 7 2 0
6 8 1 0
8 9 1 0
8 10 1 0
10 11 1 0
10 12 1 0
12 13 1 0
13 20 1 0
13 14 1 0
14 15 1 0
15 16 2 0
15 17 1 0
17 18 1 0
18 19 2 0
18 20 1 0
M END
> <AMW> (185)
281.35196
> <CLOGP> (185)
0.08
> <CP> (185)
0.227;-20P;4.71
> <CR> (185)
7.408;-0R;4.71
> <DAYLIGHT.FPG> (185)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (185)
0.227
> <FP> (185)
26dZgi2N.V+RlV2Q0RM6KVEM2EXhQUkKdq61M3O0aEU.2;2048;110;256;92;1
> <ISM> (185)
CC1CC(C)C(=O)C(C1)C(O)CC2CC(=O)NC(=O)C2
> <LIPINSKI_VIOLATIONS> (185)
0;0000
> <NUM_HACCEPTORS> (185)
4
> <NUM_HDONORS> (185)
2
> <NUM_HETEROATOMS> (185)
5
> <NUM_LIPINSKIHACCEPTORS> (185)
5
> <NUM_LIPINSKIHDONORS> (185)
2
> <NUM_RINGS> (185)
2
> <NUM_ROTATABLEBONDS> (185)
3
> <NUM_ROTATABLEBONDS_O> (185)
3
> <P1> (185)
0.55
> <SMILES> (185)
CC1CC(C)C(=O)C(C1)C(O)CC2CC(=O)NC(=O)C2
$$$$
RDKit 2D
18 19 0 0 0 0 0 0 0 0999 V2000
3.1600 3.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1800 3.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9500 2.3400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9800 2.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2500 2.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7400 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4700 3.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4400 2.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7000 1.9900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1600 3.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2100 4.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9200 4.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2200 4.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5000 3.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4700 4.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7300 5.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0500 5.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0000 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 15 1 0
2 3 1 0
3 4 1 0
4 5 2 3
5 14 1 0
5 6 1 0
6 7 2 3
7 8 1 0
8 9 2 0
8 10 1 0
7 11 1 0
11 12 2 0
11 13 1 0
13 14 2 3
14 15 1 0
15 16 1 0
13 17 1 0
6 18 1 0
M END
> <AMW> (186)
250.25116
> <CLOGP> (186)
0.45
> <CP> (186)
1.219;-0P;4.71
> <CR> (186)
5.919;-40R;4.71
> <DAYLIGHT.FPG> (186)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (186)
1.219
> <FP> (186)
+W7Yg4VPAEVgdcI+0Ycom8Ewk1bxt26b2623IcFCIHE2.z.PZ7CFU0Rh.3K+.+cKp+bmMR61rBlOnjXs0g1+XE..1;2048;225;512;199;1
> <ISM> (186)
CC1OC=C2C(=C(C(=O)O)C(=O)C(=C2C1C)C)O
> <LIPINSKI_VIOLATIONS> (186)
0;0000
> <NUM_HACCEPTORS> (186)
4
> <NUM_HDONORS> (186)
2
> <NUM_HETEROATOMS> (186)
5
> <NUM_LIPINSKIHACCEPTORS> (186)
5
> <NUM_LIPINSKIHDONORS> (186)
2
> <NUM_RINGS> (186)
2
> <NUM_ROTATABLEBONDS> (186)
1
> <NUM_ROTATABLEBONDS_O> (186)
1
> <SMILES> (186)
CC1OC=C2C(=C(C(=O)O)C(=O)C(=C2C1C)C)O
$$$$
RDKit 2D
8 7 0 0 0 0 0 0 0 0999 V2000
2.6400 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7600 2.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8800 1.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8800 1.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7600 2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7500 3.0700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6400 1.5500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 2 0
6 8 1 0
M END
> <AMW> (187)
117.14788
> <CLOGP> (187)
0.96
> <CP> (187)
0.883;-0P;4.71
> <CR> (187)
3.054;-0R;4.71
> <DAYLIGHT.FPG> (187)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (187)
0.883
> <FP> (187)
X0hw646n0V+ZUVIE5c8M4...1;2048;50;128;44;1
> <ISM> (187)
CCCCOC(=O)N
> <LIPINSKI_VIOLATIONS> (187)
0;0000
> <NUM_HACCEPTORS> (187)
2
> <NUM_HDONORS> (187)
1
> <NUM_HETEROATOMS> (187)
3
> <NUM_LIPINSKIHACCEPTORS> (187)
3
> <NUM_LIPINSKIHDONORS> (187)
2
> <NUM_RINGS> (187)
0
> <NUM_ROTATABLEBONDS> (187)
3
> <NUM_ROTATABLEBONDS_O> (187)
4
> <P1> (187)
0.85
> <SMILES> (187)
CCCCOC(=O)N
$$$$
RDKit 2D
14 14 0 0 0 0 0 0 0 0999 V2000
-3.1600 3.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4400 4.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7000 5.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9900 5.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0200 5.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7600 4.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4800 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2200 2.7700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2400 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0200 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4800 3.2300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4600 2.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1800 3.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1600 3.4200 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 7 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 2 0
9 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
M END
> <AMW> (188)
213.66352
> <CLOGP> (188)
3.04
> <CP> (188)
2.142;-0P;4.71
> <CR> (188)
5.593;-0R;4.71
> <DAYLIGHT.FPG> (188)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (188)
2.142
> <FP> (188)
+4TaD.+FSU+1cNJI80g2SeF54G1U6maE6Eink5Q1wFo.2;2048;122;256;99;1
> <ISM> (188)
Cc1ccccc1NC(=O)OCCCl
> <LIPINSKI_VIOLATIONS> (188)
0;0000
> <NUM_HACCEPTORS> (188)
2
> <NUM_HDONORS> (188)
1
> <NUM_HETEROATOMS> (188)
4
> <NUM_LIPINSKIHACCEPTORS> (188)
3
> <NUM_LIPINSKIHDONORS> (188)
1
> <NUM_RINGS> (188)
1
> <NUM_ROTATABLEBONDS> (188)
3
> <NUM_ROTATABLEBONDS_O> (188)
5
> <SMILES> (188)
Cc1ccccc1NC(=O)OCCCl
$$$$
RDKit 2D
13 13 0 0 0 0 0 0 0 0999 V2000
-3.2900 1.5300 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.7800 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7700 2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2600 3.2800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2400 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2700 4.1600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2600 2.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2800 2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7700 1.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7800 1.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2900 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7900 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7800 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 1 0
8 13 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
M END
> <AMW> (189)
199.63664
> <CLOGP> (189)
2.50
> <CP> (189)
2.203;-0P;4.71
> <CR> (189)
5.129;-0R;4.71
> <DAYLIGHT.FPG> (189)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (189)
2.203
> <FP> (189)
+4RaD..FSU+1cNJI00g2SeF54G+U6kaE6Ecmk1Q1oFo.2;2048;106;256;89;1
> <ISM> (189)
ClCCOC(=O)Nc1ccccc1
> <LIPINSKI_VIOLATIONS> (189)
0;0000
> <NUM_HACCEPTORS> (189)
2
> <NUM_HDONORS> (189)
1
> <NUM_HETEROATOMS> (189)
4
> <NUM_LIPINSKIHACCEPTORS> (189)
3
> <NUM_LIPINSKIHDONORS> (189)
1
> <NUM_RINGS> (189)
1
> <NUM_ROTATABLEBONDS> (189)
3
> <NUM_ROTATABLEBONDS_O> (189)
5
> <SMILES> (189)
ClCCOC(=O)Nc1ccccc1
$$$$
RDKit 2D
9 8 0 0 0 0 0 0 0 0999 V2000
-2.8100 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8300 1.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5700 2.7700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5900 3.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3300 4.0100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1300 2.3100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1100 2.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8300 1.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8100 2.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 1 0
7 8 1 0
8 9 2 0
M END
> <AMW> (190)
129.15888
> <CLOGP> (190)
1.29
> <CP> (190)
1.145;-0P;4.71
> <CR> (190)
3.492;-0R;4.71
> <DAYLIGHT.FPG> (190)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (190)
1.145
> <FP> (190)
V0Bt6aUn1V+dsVKO5Z8.5...1;2048;60;128;49;1
> <ISM> (190)
CCOC(=O)NCC=C
> <LIPINSKI_VIOLATIONS> (190)
0;0000
> <NUM_HACCEPTORS> (190)
2
> <NUM_HDONORS> (190)
1
> <NUM_HETEROATOMS> (190)
3
> <NUM_LIPINSKIHACCEPTORS> (190)
3
> <NUM_LIPINSKIHDONORS> (190)
1
> <NUM_RINGS> (190)
0
> <NUM_ROTATABLEBONDS> (190)
3
> <NUM_ROTATABLEBONDS_O> (190)
5
> <SMILES> (190)
CCOC(=O)NCC=C
$$$$
RDKit 2D
8 8 0 0 0 0 0 0 0 0999 V2000
-2.0200 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0100 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5200 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4900 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0000 2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0200 2.4000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
0.5000 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5100 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 8 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 1 0
5 7 2 0
7 8 1 0
M END
> <AMW> (191)
124.20652
> <CLOGP> (191)
3.23
> <CP> (191)
3.034;-0P;4.71
> <CR> (191)
3.959;-0R;4.71
> <DAYLIGHT.FPG> (191)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (191)
3.034
> <FP> (191)
.8ILA2+.6k.VvMSE5.A+Ck..1;2048;48;128;40;1
> <ISM> (191)
Cc1ccc(S)cc1
> <LIPINSKI_VIOLATIONS> (191)
0;0000
> <NUM_HACCEPTORS> (191)
1
> <NUM_HDONORS> (191)
1
> <NUM_HETEROATOMS> (191)
1
> <NUM_LIPINSKIHACCEPTORS> (191)
0
> <NUM_LIPINSKIHDONORS> (191)
0
> <NUM_RINGS> (191)
1
> <NUM_ROTATABLEBONDS> (191)
0
> <NUM_ROTATABLEBONDS_O> (191)
0
> <SMILES> (191)
Cc1ccc(S)cc1
$$$$
RDKit 2D
26 27 0 0 0 0 0 0 0 0999 V2000
2.1600 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2800 2.0400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4000 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2900 3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4200 3.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4300 4.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3100 5.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3200 6.0600 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
0.4400 6.5700 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.4400 6.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4400 5.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3100 4.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1800 5.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1700 6.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2900 6.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2800 7.5500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3900 8.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1600 8.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0600 4.5300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0600 3.5100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9400 5.0400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1800 4.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1700 3.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0600 5.0400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0600 6.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9400 4.5200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 23 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 15 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
16 18 1 0
13 19 1 0
19 20 2 0
19 21 1 0
7 22 2 0
22 23 1 0
22 24 1 0
24 25 2 0
24 26 1 0
M CHG 8 1 -1 2 1 16 1 18 -1 19 1 21 -1 24 1 26 -1
M END
> <AMW> (192)
398.3338
> <CLOGP> (192)
-5.22
> <CP> (192)
2.852;-57P;4.71
> <CR> (192)
9.258;-0R;4.71
> <DAYLIGHT.FPG> (192)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (192)
2.852
> <FP> (192)
.CRG57+7hYF5udIkm0UWQs1D4mMV6A4F4plbblMVHN2.2;2048;123;256;105;1
> <ISM> (192)
[O-][N+](=O)c1ccc(SSc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])c(c1)[N+](=O)[O-]
> <LIPINSKI_VIOLATIONS> (192)
1;0100
> <NUM_HACCEPTORS> (192)
10
> <NUM_HDONORS> (192)
0
> <NUM_HETEROATOMS> (192)
14
> <NUM_LIPINSKIHACCEPTORS> (192)
12
> <NUM_LIPINSKIHDONORS> (192)
0
> <NUM_RINGS> (192)
2
> <NUM_ROTATABLEBONDS> (192)
7
> <NUM_ROTATABLEBONDS_O> (192)
7
> <SMILES> (192)
[O-][N+](=O)c1ccc(SSc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])c(c1)[N+](=O)[O-]
$$$$
RDKit 2D
14 15 0 0 0 0 0 0 0 0999 V2000
1.4400 3.9800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 2.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6400 1.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6400 1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1000 2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3900 3.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4900 2.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5200 2.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5300 2.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6800 3.7900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4600 3.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1000 2.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5500 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5800 1.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 6 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
2 7 1 0
7 8 3 0
8 9 1 0
9 14 1 0
9 10 1 0
9 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
M END
> <AMW> (193)
194.27372
> <CLOGP> (193)
2.55
> <CP> (193)
2.202;-0P;4.71
> <CR> (193)
5.568;-0R;4.71
> <DAYLIGHT.FPG> (193)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (193)
2.202
> <FP> (193)
U17ICg.XBVFpe.1qDh8M0U..1;2048;65;128;50;1
> <ISM> (193)
OC1(CCCC1)C#CC2(O)CCCC2
> <LIPINSKI_VIOLATIONS> (193)
0;0000
> <NUM_HACCEPTORS> (193)
2
> <NUM_HDONORS> (193)
2
> <NUM_HETEROATOMS> (193)
2
> <NUM_LIPINSKIHACCEPTORS> (193)
2
> <NUM_LIPINSKIHDONORS> (193)
2
> <NUM_RINGS> (193)
2
> <NUM_ROTATABLEBONDS> (193)
0
> <NUM_ROTATABLEBONDS_O> (193)
0
> <SMILES> (193)
OC1(CCCC1)C#CC2(O)CCCC2
$$$$
RDKit 2D
27 30 0 0 0 0 0 0 0 0999 V2000
-1.0900 3.0100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3700 3.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3500 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5900 4.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5700 5.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2900 4.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0300 3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0600 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3700 4.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6200 3.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1200 2.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1600 1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1300 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8600 2.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6000 3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0900 5.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8100 6.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5500 7.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4300 7.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1300 6.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8800 5.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3500 4.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0400 3.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0200 4.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2900 5.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5800 5.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6100 5.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 8 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
2 9 1 0
9 10 1 0
10 15 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
9 16 1 0
16 21 1 0
16 17 2 0
17 18 1 0
18 19 2 0
19 20 1 0
20 21 2 0
9 22 1 0
22 27 1 0
22 23 2 0
23 24 1 0
24 25 2 0
25 26 1 0
26 27 2 0
M END
> <AMW> (194)
348.4442
> <CLOGP> (194)
6.69
> <CP> (194)
6.135;-41P;4.71
> <CR> (194)
11.186;-0R;4.71
> <DAYLIGHT.FPG> (194)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (194)
6.135
> <FP> (194)
EW1H207AdU5VU5IIWGc.8VV3Am+0.W2EeMb1c.M98Fg.2;2048;88;256;81;1
> <ISM> (194)
O=C(c1ccccc1)C(c2ccccc2)(c3ccccc3)c4ccccc4
> <LIPINSKI_VIOLATIONS> (194)
1;0001
> <NUM_HACCEPTORS> (194)
1
> <NUM_HDONORS> (194)
0
> <NUM_HETEROATOMS> (194)
1
> <NUM_LIPINSKIHACCEPTORS> (194)
1
> <NUM_LIPINSKIHDONORS> (194)
0
> <NUM_RINGS> (194)
4
> <NUM_ROTATABLEBONDS> (194)
5
> <NUM_ROTATABLEBONDS_O> (194)
5
> <SMILES> (194)
O=C(c1ccccc1)C(c2ccccc2)(c3ccccc3)c4ccccc4
$$$$
RDKit 2D
6 5 0 0 0 0 0 0 0 0999 V2000
1.7600 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8800 2.0400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8800 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8700 3.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7600 1.5400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
M END
> <AMW> (195)
88.1094
> <CLOGP> (195)
-1.77
> <CP> (195)
-1.530;-0P;4.71
> <CR> (195)
2.342;-0R;4.71
> <DAYLIGHT.FPG> (195)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (195)
-1.530
> <FP> (195)
IOBFY5TmWVU.2;2048;34;64;28;1
> <ISM> (195)
CNCC(=O)N
> <LIPINSKI_VIOLATIONS> (195)
0;0000
> <NUM_HACCEPTORS> (195)
2
> <NUM_HDONORS> (195)
2
> <NUM_HETEROATOMS> (195)
3
> <NUM_LIPINSKIHACCEPTORS> (195)
3
> <NUM_LIPINSKIHDONORS> (195)
3
> <NUM_RINGS> (195)
0
> <NUM_ROTATABLEBONDS> (195)
2
> <NUM_ROTATABLEBONDS_O> (195)
2
> <SMILES> (195)
CNCC(=O)N
$$$$
RDKit 2D
16 17 0 0 0 0 0 0 0 0999 V2000
-1.3700 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1100 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1300 2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5900 2.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5700 2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8300 3.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8000 3.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5100 2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2400 1.8300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2600 1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8300 3.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5400 4.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2600 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2400 4.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5100 3.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8000 2.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 3
4 5 1 0
5 10 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
2 11 1 0
11 16 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
M END
> <AMW> (196)
209.24748
> <CLOGP> (196)
2.47
> <CP> (196)
2.367;-0P;4.71
> <CR> (196)
6.694;-0R;4.71
> <DAYLIGHT.FPG> (196)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (196)
2.367
> <FP> (196)
29ZO2y+4MeJFZ4IIbIsUOFFZAG3.VWqFuQj9YoPi2lo.2;2048;145;256;109;1
> <ISM> (196)
O=C(C=Cc1cccnc1)c2ccccc2
> <LIPINSKI_VIOLATIONS> (196)
0;0000
> <NUM_HACCEPTORS> (196)
2
> <NUM_HDONORS> (196)
0
> <NUM_HETEROATOMS> (196)
2
> <NUM_LIPINSKIHACCEPTORS> (196)
2
> <NUM_LIPINSKIHDONORS> (196)
0
> <NUM_RINGS> (196)
2
> <NUM_ROTATABLEBONDS> (196)
3
> <NUM_ROTATABLEBONDS_O> (196)
3
> <SMILES> (196)
O=C(C=Cc1cccnc1)c2ccccc2
$$$$
RDKit 2D
16 17 0 0 0 0 0 0 0 0999 V2000
-1.3700 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1100 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1300 2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5900 2.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5700 2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8300 3.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8000 3.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5100 2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2400 1.8300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2600 1.5600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8300 3.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5400 4.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2600 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2400 4.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5100 3.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8000 2.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 3
4 5 1 0
5 10 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
2 11 1 0
11 16 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
M END
> <AMW> (197)
209.24748
> <CLOGP> (197)
2.47
> <CP> (197)
2.367;-0P;4.71
> <CR> (197)
6.542;-0R;4.71
> <DAYLIGHT.FPG> (197)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (197)
2.367
> <FP> (197)
Y9VG2y+4QcJ+Z4IIbIsUOFFZiGp.5XyFuQjfglRi2lo.2;2048;153;256;116;1
> <ISM> (197)
O=C(C=Cc1ccccn1)c2ccccc2
> <LIPINSKI_VIOLATIONS> (197)
0;0000
> <NUM_HACCEPTORS> (197)
2
> <NUM_HDONORS> (197)
0
> <NUM_HETEROATOMS> (197)
2
> <NUM_LIPINSKIHACCEPTORS> (197)
2
> <NUM_LIPINSKIHDONORS> (197)
0
> <NUM_RINGS> (197)
2
> <NUM_ROTATABLEBONDS> (197)
3
> <NUM_ROTATABLEBONDS_O> (197)
3
> <SMILES> (197)
O=C(C=Cc1ccccn1)c2ccccc2
$$$$
RDKit 2D
18 19 0 0 0 0 0 0 0 0999 V2000
-0.0700 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0600 2.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9600 2.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4600 1.6600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8400 3.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6900 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5700 3.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5800 4.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7100 4.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8400 4.0400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5700 3.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0600 4.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5800 3.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0600 4.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0700 4.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5800 3.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0800 2.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0800 2.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 1 0
5 10 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
2 11 1 0
11 12 2 0
11 13 1 0
13 18 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
M END
> <AMW> (198)
241.28964
> <CLOGP> (198)
1.56
> <CP> (198)
1.435;-0P;4.71
> <CR> (198)
7.033;-0R;4.71
> <DAYLIGHT.FPG> (198)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (198)
1.435
> <FP> (198)
2DdGAnnL6UJ3ZKJybJQsSlZBinF.0WSNyCb1okSy6pY.2;2048;157;256;126;1
> <ISM> (198)
CC(C(O)c1ccccn1)C(=O)c2ccccc2
> <LIPINSKI_VIOLATIONS> (198)
0;0000
> <NUM_HACCEPTORS> (198)
3
> <NUM_HDONORS> (198)
1
> <NUM_HETEROATOMS> (198)
3
> <NUM_LIPINSKIHACCEPTORS> (198)
3
> <NUM_LIPINSKIHDONORS> (198)
1
> <NUM_RINGS> (198)
2
> <NUM_ROTATABLEBONDS> (198)
4
> <NUM_ROTATABLEBONDS_O> (198)
4
> <SMILES> (198)
CC(C(O)c1ccccn1)C(=O)c2ccccc2
$$$$
RDKit 2D
15 15 0 0 0 0 0 0 0 0999 V2000
-3.3000 1.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7900 2.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7700 2.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7700 3.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7800 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 2.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2700 2.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2900 2.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7700 1.6600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7800 1.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7900 1.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3000 2.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8000 3.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7900 3.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7900 4.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 1 0
3 6 1 0
6 7 3 0
7 8 1 0
8 14 1 0
8 9 1 0
8 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
M END
> <AMW> (199)
210.31648
> <CLOGP> (199)
3.08
> <CP> (199)
3.055;-0P;4.71
> <CR> (199)
6.209;-0R;4.71
> <DAYLIGHT.FPG> (199)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (199)
3.055
> <FP> (199)
U97ICyUX7+lpu.3KDh8MKU..1;2048;68;128;55;1
> <ISM> (199)
CCC(C)(O)C#CC1(O)CCCCC1C
> <LIPINSKI_VIOLATIONS> (199)
0;0000
> <NUM_HACCEPTORS> (199)
2
> <NUM_HDONORS> (199)
2
> <NUM_HETEROATOMS> (199)
2
> <NUM_LIPINSKIHACCEPTORS> (199)
2
> <NUM_LIPINSKIHDONORS> (199)
2
> <NUM_RINGS> (199)
1
> <NUM_ROTATABLEBONDS> (199)
1
> <NUM_ROTATABLEBONDS_O> (199)
1
> <SMILES> (199)
CCC(C)(O)C#CC1(O)CCCCC1C
$$$$
RDKit 2D
12 12 0 0 0 0 0 0 0 0999 V2000
2.6300 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7500 2.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7600 3.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8700 1.5300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0100 2.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8800 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7500 2.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6300 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7400 3.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8600 3.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8500 4.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0200 3.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 12 2 0
5 6 1 0
6 7 2 0
7 8 1 0
7 9 1 0
9 10 2 0
10 11 1 0
10 12 1 0
M END
> <AMW> (200)
163.21936
> <CLOGP> (200)
2.19
> <CP> (200)
2.159;-0P;4.71
> <CR> (200)
4.948;-0R;4.71
> <DAYLIGHT.FPG> (200)
na;fingerprint;4.71;SMILES;2048,64,0.30,0/7
> <DAYLIGHT_CLOGP> (200)
2.159
> <FP> (200)
.eN0D.+.AU++k7IIWMg2O+E52G+UAmaEAGaXU3Q1kHY.2;2048;91;256;80;1
> <ISM> (200)
CC(=O)Nc1cc(C)cc(C)c1
> <LIPINSKI_VIOLATIONS> (200)
0;0000
> <NUM_HACCEPTORS> (200)
1
> <NUM_HDONORS> (200)
1
> <NUM_HETEROATOMS> (200)
2
> <NUM_LIPINSKIHACCEPTORS> (200)
2
> <NUM_LIPINSKIHDONORS> (200)
1
> <NUM_RINGS> (200)
1
> <NUM_ROTATABLEBONDS> (200)
1
> <NUM_ROTATABLEBONDS_O> (200)
2
> <P1> (200)
2.17
> <SMILES> (200)
CC(=O)Nc1cc(C)cc(C)c1
$$$$
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