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rdkit/Code/GraphMol/Depictor/test_data/first_200.python.sdf
Eisuke Kawashima 7c6d9cf4e9 Unset executable flag (#2833)
2019-12-19 08:29:32 +01:00

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M END
> <SMILES> (16)
CCCCCCCCCCCCCCCC1=C(N)C=CC(=C1)O
> <TPSA> (16)
46.25
$$$$
18
28 31 0 0 0 0 0 0 0 0999 V2000
-3.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
> <SMILES> (17)
C(COC1=C(C=CC=C1)C2=CC=CC=C2)OC3=CC=CC=C3C4=CC=CC=C4
> <TPSA> (17)
18.46
$$$$
19
7 6 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.7942 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
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M END
> <SMILES> (18)
CCCCSCC
> <TPSA> (18)
0.00
$$$$
20
15 16 0 0 0 0 0 0 0 0999 V2000
5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
> <SMILES> (19)
CC(=O)NC1=NC2=C(C=C1)C(=CC=N2)O
> <TPSA> (19)
75.11
$$$$
21
13 14 0 0 0 0 0 0 0 0999 V2000
3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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10 11 2 0
10 12 1 0
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M END
> <SMILES> (20)
CC1=C2C=CC(=NC2=NC(=C1)O)N
> <TPSA> (20)
72.03
$$$$
22
17 18 0 0 0 0 0 0 0 0999 V2000
-5.2500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
> <SMILES> (21)
CCOC(=O)C1=CN=C2N=C(N)C=CC2=C1O
> <TPSA> (21)
98.33
$$$$
23
15 16 0 0 0 0 0 0 0 0999 V2000
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11 12 1 0
12 13 2 0
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7 2 1 0
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M END
> <SMILES> (22)
CC1=CC(=NC=C1)N=CC2=CC=CC=C2
> <TPSA> (22)
25.25
$$$$
24
11 11 0 0 0 0 0 0 0 0999 V2000
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2 5 1 0
5 6 1 0
6 7 2 0
7 8 1 0
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M END
> <SMILES> (23)
C[N+](C)(C)CC1=CC=CC=C1
> <TPSA> (23)
0.00
$$$$
25
12 12 0 0 0 0 0 0 0 0999 V2000
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M END
> <SMILES> (24)
C[N+](C)(C)C(=O)C1=CC=CC=C1
> <TPSA> (24)
17.07
$$$$
26
22 24 0 0 0 0 0 0 0 0999 V2000
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M END
> <SMILES> (25)
ICCC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3
> <TPSA> (25)
0.00
$$$$
27
14 14 0 0 0 0 0 0 0 0999 V2000
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M END
> <SMILES> (26)
CC1=CC(=C(C[N+](C)(C)C)C(=C1)C)C
> <TPSA> (26)
0.00
$$$$
28
16 16 0 0 0 0 0 0 0 0999 V2000
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M END
> <SMILES> (27)
C[C](O)(CC(O)=O)C1=CC=C(C=C1)[N+]([O-])=O
> <TPSA> (27)
100.67
$$$$
29
16 17 0 0 0 0 0 0 0 0999 V2000
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M END
> <SMILES> (28)
CC1=CC=C(C=C1)C(=O)C2=CC=C(Cl)C=C2
> <TPSA> (28)
17.07
$$$$
30
10 10 0 0 0 0 0 0 0 0999 V2000
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M END
> <SMILES> (29)
ON=CC1=CC=C(O)C=C1
> <TPSA> (29)
52.82
$$$$
31
10 10 0 0 0 0 0 0 0 0999 V2000
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
5 6 1 0
5 7 1 0
7 8 2 0
7 9 1 0
4 5 2 0
4 10 1 0
8 2 1 0
M END
> <SMILES> (30)
CC1=CC(=C(N)C(=C1)C)C
> <TPSA> (30)
26.02
$$$$
32
18 19 0 0 0 0 0 0 0 0999 V2000
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 5.1962 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
-5.2500 6.4952 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-7.5000 5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
6 7 2 0
5 6 1 0
5 8 1 0
8 9 2 0
8 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
14 15 2 0
13 14 1 0
13 16 1 0
16 17 1 0
16 18 2 0
7 2 1 0
15 10 1 0
M END
> <SMILES> (31)
CC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)[N+]([O-])=O
> <TPSA> (31)
60.21
$$$$
33
15 16 0 0 0 0 0 0 0 0999 V2000
2.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 -3.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7990 -1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0981 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3971 -1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3971 -0.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0981 0.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7990 -0.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
2 4 1 0
2 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
9 4 1 0
15 10 1 0
M END
> <SMILES> (32)
CC(O)(C1=CC=CC=C1)C2=CC=CC=C2
> <TPSA> (32)
20.23
$$$$
34
12 12 0 0 0 0 0 0 0 0999 V2000
5.2500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
-3.0000 -2.5981 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-0.7500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
7 8 1 0
8 9 2 0
6 7 2 0
6 10 1 0
10 11 1 0
10 12 2 0
9 4 1 0
M END
> <SMILES> (33)
ON=CC1=CC(=CC=C1)[N+]([O-])=O
> <TPSA> (33)
75.73
$$$$
35
15 16 0 0 0 0 0 0 0 0999 V2000
3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -5.1962 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
0.7500 -6.4952 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
3.0000 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 2.5981 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 1 0
12 14 2 0
6 7 2 0
6 15 1 0
11 2 1 0
8 3 1 0
M END
> <SMILES> (34)
OC1=C2C=CC(=CC2=NC=C1[N+]([O-])=O)Cl
> <TPSA> (34)
76.26
$$$$
36
13 14 0 0 0 0 0 0 0 0999 V2000
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 2.5981 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
9 11 1 0
11 12 2 0
11 13 1 0
12 2 1 0
12 6 1 0
M END
> <SMILES> (35)
CC1=CC=CC2=NC=C(C)C(=C12)Cl
> <TPSA> (35)
12.89
$$$$
37
22 23 0 0 0 0 0 0 0 0999 V2000
2.0490 -6.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0490 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5490 -3.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8481 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -3.8971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
4 5 1 0
3 4 1 0
7 8 1 0
8 9 1 0
8 10 2 0
6 7 1 0
6 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
3 6 1 0
3 17 1 0
17 18 2 0
18 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
16 11 1 0
22 17 1 0
M END
> <SMILES> (36)
CCC(CC)([CH](OC(N)=O)C1=CC=CC=C1)C2=CC=CC=C2
> <TPSA> (36)
52.32
$$$$
38
19 20 0 0 0 0 0 0 0 0999 V2000
-1.5000 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -3.8971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5000 -5.1962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
3 4 1 0
3 11 1 0
12 13 3 0
11 12 1 0
11 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
10 5 1 0
19 14 1 0
M END
> <SMILES> (37)
ON=C(CC1=CC=CC=C1)[CH](C#N)C2=CC=CC=C2
> <TPSA> (37)
56.38
$$$$
39
15 16 0 0 0 0 0 0 0 0999 V2000
-0.7500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
2 3 1 0
2 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
9 4 1 0
15 10 1 0
M END
> <SMILES> (38)
O[CH](CC1=CC=CC=C1)C2=CC=CC=C2
> <TPSA> (38)
20.23
$$$$
40
17 18 0 0 0 0 0 0 0 0999 V2000
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
12 13 1 0
11 12 1 0
11 14 1 0
14 15 2 0
6 7 1 0
6 16 1 0
16 17 2 0
17 3 1 0
15 8 1 0
M END
> <SMILES> (39)
COC1=CC=C(CC2=CC=C(OC)C=C2)C=C1
> <TPSA> (39)
18.46
$$$$
41
17 18 0 0 0 0 0 0 0 0999 V2000
3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
4 5 1 0
4 11 1 0
11 12 2 0
12 13 1 0
12 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
10 5 1 0
17 11 1 0
M END
> <SMILES> (40)
CN(C)[CH](C1=CC=CC=C1)C2=C(C)C=CC=C2
> <TPSA> (40)
3.24
$$$$
42
15 15 0 0 0 0 0 0 0 0999 V2000
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 2.5981 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
-0.7500 3.8971 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-3.0000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
-0.7500 -3.8971 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
6 7 1 0
6 8 1 0
8 9 2 0
8 10 1 0
10 11 1 0
10 12 2 0
5 6 2 0
5 13 1 0
13 14 1 0
13 15 2 0
9 3 1 0
M END
> <SMILES> (41)
COC1=CC(=C(N)C(=C1)[N+]([O-])=O)[N+]([O-])=O
> <TPSA> (41)
121.53
$$$$
43
15 16 0 0 0 0 0 0 0 0999 V2000
3.7500 -3.8971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
3 4 1 0
3 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
9 4 1 0
15 10 1 0
M END
> <SMILES> (42)
NN=C(C1=CC=CC=C1)C2=CC=CC=C2
> <TPSA> (42)
38.38
$$$$
44
11 11 0 0 0 0 0 0 0 0999 V2000
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
7 8 2 0
6 7 1 0
6 9 1 0
9 10 2 0
10 11 1 0
8 3 1 0
M END
> <SMILES> (43)
COC1=CC=C(C=C1)C=NO
> <TPSA> (43)
41.82
$$$$
45
27 30 0 0 0 0 0 0 0 0999 V2000
1.5000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-8.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8285 -0.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-7.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8388 1.3012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2719 1.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
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5 6 2 0
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24 25 2 0
25 26 1 0
26 27 2 0
6 1 1 0
15 10 1 0
21 16 1 0
27 22 1 0
M END
> <SMILES> (44)
C1=CC=C(C=C1)C(N=C(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4
> <TPSA> (44)
12.36
$$$$
46
20 22 0 0 0 0 0 0 0 0999 V2000
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
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10 11 1 0
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15 16 2 0
16 17 1 0
17 18 2 0
18 19 1 0
19 20 2 0
6 1 1 0
14 9 1 0
20 15 1 0
M END
> <SMILES> (45)
C1=CC=C(C=C1)N=C(C2=CC=CC=C2)C3=CC=CC=C3
> <TPSA> (45)
12.36
$$$$
47
18 20 0 0 0 0 0 0 0 0999 V2000
-1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
3 4 1 0
3 10 1 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
10 11 2 0
10 18 1 0
17 2 1 0
9 4 1 0
16 11 1 0
M END
> <SMILES> (46)
CC1=C(C2=CC=CC=C2)C(=C3C=CC=CC3=N1)O
> <TPSA> (46)
33.12
$$$$
48
19 20 0 0 0 0 0 0 0 0999 V2000
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 Cu 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2500 -1.2990 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
-3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -2.5981 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
0.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
6 7 2 0
8 9 1 0
7 8 1 0
7 10 1 0
5 6 1 0
5 11 1 0
11 12 2 0
13 14 1 0
12 13 1 0
12 15 1 0
15 16 1 0
16 17 2 0
16 18 1 0
18 19 1 0
10 3 1 0
17 5 1 0
M END
> <SMILES> (47)
CCC1=[O+][Cu]2([O+]=C(CC)C1)[O+]=C(CC)CC(=[O+]2)CC
> <TPSA> (47)
45.20
$$$$
49
17 18 0 0 0 0 0 0 0 0999 V2000
-1.5000 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
4 5 1 0
4 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
11 6 1 0
17 12 1 0
M END
> <SMILES> (48)
OC(=O)[CH](CC1=CC=CC=C1)C2=CC=CC=C2
> <TPSA> (48)
37.30
$$$$
50
10 10 0 0 0 0 0 0 0 0999 V2000
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
4 6 1 0
6 7 2 0
7 8 1 0
7 9 1 0
9 10 2 0
10 3 1 0
M END
> <SMILES> (49)
CCC1=C(N)C=C(C)N=C1
> <TPSA> (49)
38.91
$$$$
51
24 27 0 0 0 0 0 0 0 0999 V2000
-1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
3 4 1 0
3 10 1 0
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20 21 1 0
21 22 2 0
22 23 1 0
23 24 2 0
17 2 1 0
9 4 1 0
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24 19 1 0
M END
> <SMILES> (50)
CC1=C(C2=CC=CC=C2)C(=C3C=CC=CC3=N1)OC4=CC=CC=C4
> <TPSA> (50)
22.12
$$$$
52
22 24 0 0 0 0 0 0 0 0999 V2000
4.5000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 3 0
2 3 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
4 5 1 0
4 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
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18 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
10 5 1 0
16 11 1 0
22 17 1 0
M END
> <SMILES> (51)
N#C[CH](C(C1=CC=CC=C1)C2=CC=CC=C2)C3=CC=CC=C3
> <TPSA> (51)
23.79
$$$$
53
7 6 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
3 4 3 0
2 3 1 0
2 5 1 0
5 6 1 0
5 7 1 0
M END
> <SMILES> (52)
C[CH](C#N)N(C)C
> <TPSA> (52)
27.03
$$$$
54
13 14 0 0 0 0 0 0 0 0999 V2000
1.2990 5.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 5.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 5.8573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2135 2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2135 2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6401 3.1891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 2 0
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9 10 1 0
10 11 2 0
7 8 1 0
7 12 1 0
12 13 2 0
12 4 1 0
11 6 1 0
M END
> <SMILES> (53)
CC(=O)[CH]1CC2=C(C=CC=C2)C1=O
> <TPSA> (53)
34.14
$$$$
55
16 17 0 0 0 0 0 0 0 0999 V2000
-0.7500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
2 3 1 0
2 10 1 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
9 4 1 0
16 11 1 0
M END
> <SMILES> (54)
O=S(CC1=CC=CC=C1)CC2=CC=CC=C2
> <TPSA> (54)
17.07
$$$$
56
18 19 0 0 0 0 0 0 0 0999 V2000
0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -5.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -1.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2990 -0.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2990 1.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 1.9019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7010 1.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7010 -0.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
3 4 2 0
4 5 1 0
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6 7 1 0
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2 3 1 0
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9 10 1 0
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9 11 1 0
9 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
8 3 1 0
18 13 1 0
M END
> <SMILES> (55)
C[CH](C1=CC=CC=C1)[C](C)(C#N)C2=CC=CC=C2
> <TPSA> (55)
23.79
$$$$
57
12 13 0 0 0 0 0 0 0 0999 V2000
3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5000 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
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7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
10 12 1 0
11 2 1 0
8 3 1 0
M END
> <SMILES> (56)
CC1=C2CCCCC2=NC(=N1)O
> <TPSA> (56)
46.01
$$$$
58
27 30 0 0 0 0 0 0 0 0999 V2000
3.1425 -2.9180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9495 -2.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8828 -6.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3190 -4.5580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6144 -4.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.4781 -5.2340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3 4 2 0
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10 11 1 0
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1 2 1 0
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15 22 1 0
22 23 2 0
23 24 1 0
24 25 2 0
25 26 1 0
26 27 2 0
8 3 1 0
14 9 1 0
21 16 1 0
27 22 1 0
M END
> <SMILES> (57)
N(C(C1=CC=CC=C1)C2=CC=CC=C2)C(C3=CC=CC=C3)C4=CC=CC=C4
> <TPSA> (57)
12.03
$$$$
59
17 19 0 0 0 0 0 0 0 0999 V2000
3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -3.8971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
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8 9 2 0
10 11 2 0
9 10 1 0
9 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
11 2 1 0
8 3 1 0
17 12 1 0
M END
> <SMILES> (58)
OC1=C2C=CC=CC2=C(N=N1)C3=CC=CC=C3
> <TPSA> (58)
46.01
$$$$
60
12 12 0 0 0 0 0 0 0 0999 V2000
3.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
4 5 1 0
4 6 2 0
2 4 1 0
2 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 7 1 0
M END
> <SMILES> (59)
CC(C)(C(N)=O)C1=CC=CC=C1
> <TPSA> (59)
43.09
$$$$
61
22 24 0 0 0 0 0 0 0 0999 V2000
4.0981 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7990 -1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7990 -0.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0981 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3971 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3971 -4.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0981 -5.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 -4.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
5 6 2 0
6 7 1 0
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8 9 1 0
9 10 2 0
4 5 1 0
11 12 2 0
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13 14 2 0
14 15 1 0
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4 11 1 0
4 17 1 0
17 18 2 0
18 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
10 5 1 0
16 11 1 0
22 17 1 0
M END
> <SMILES> (60)
OC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3
> <TPSA> (60)
37.30
$$$$
62
17 17 0 0 0 0 0 0 0 0999 V2000
7.6471 -0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3481 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0490 -0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
2.4510 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4510 -3.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1519 -4.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
5 6 1 0
6 7 1 0
4 5 1 0
8 9 1 0
9 10 1 0
4 8 1 0
4 11 1 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 12 1 0
M END
> <SMILES> (61)
CCC[N+](CCC)(CCC)CC1=CC=CC=C1
> <TPSA> (61)
0.00
$$$$
63
18 19 0 0 0 0 0 0 0 0999 V2000
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
6 7 1 0
7 8 2 0
7 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
5 6 1 0
5 15 1 0
15 16 2 0
15 17 1 0
4 5 2 0
4 18 1 0
16 2 1 0
14 9 1 0
M END
> <SMILES> (62)
CC1=CC(=C(CC(=O)C2=CC=CC=C2)C(=C1)C)C
> <TPSA> (62)
17.07
$$$$
64
21 23 0 0 0 0 0 0 0 0999 V2000
4.0981 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7990 -1.8481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0981 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3971 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.0981 -5.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 -4.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
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4 5 2 0
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6 7 2 0
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10 11 2 0
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3 10 1 0
3 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
19 20 1 0
20 21 2 0
9 4 1 0
15 10 1 0
21 16 1 0
M END
> <SMILES> (63)
COC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3
> <TPSA> (63)
9.23
$$$$
65
26 27 0 0 0 0 0 0 0 0999 V2000
2.0490 -8.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0490 -7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5490 -5.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8481 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
4 5 1 0
3 4 1 0
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3 8 1 0
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13 14 1 0
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8 21 1 0
21 22 2 0
22 23 1 0
23 24 2 0
24 25 1 0
25 26 2 0
17 12 1 0
26 21 1 0
M END
> <SMILES> (64)
CCC(CC)(CC)[CH](OC(=O)C1=C(C=CC=C1)C(O)=O)C2=CC=CC=C2
> <TPSA> (64)
63.60
$$$$
66
23 25 0 0 0 0 0 0 0 0999 V2000
-1.8481 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5490 -3.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5490 -1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0490 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0490 -6.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3481 -6.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6471 -6.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6471 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3481 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
5 6 1 0
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21 22 1 0
22 23 2 0
11 6 1 0
17 12 1 0
23 18 1 0
M END
> <SMILES> (65)
CC(=O)C(CC1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3
> <TPSA> (65)
17.07
$$$$
67
17 18 0 0 0 0 0 0 0 0999 V2000
2.0490 -4.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
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-4.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 2 0
4 5 1 0
5 6 2 0
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2 4 1 0
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12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
10 5 1 0
17 12 1 0
M END
> <SMILES> (66)
O=S(=O)(CC1=CC=CC=C1)CC2=CC=CC=C2
> <TPSA> (66)
34.14
$$$$
68
20 21 0 0 0 0 0 0 0 0999 V2000
5.2500 -5.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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CC(C)(C)OC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2
> <TPSA> (67)
26.30
$$$$
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N#CC(CC1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3
> <TPSA> (68)
23.79
$$$$
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15 16 0 0 0 0 0 0 0 0999 V2000
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> <SMILES> (69)
CC(=CC1=CC=CC=C1)C2=CC=CC=C2
> <TPSA> (69)
0.00
$$$$
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16 17 0 0 0 0 0 0 0 0999 V2000
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> <SMILES> (70)
N#C[CH](CC1=CC=CC=C1)C2=CC=CC=C2
> <TPSA> (70)
23.79
$$$$
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19 20 0 0 0 0 0 0 0 0999 V2000
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> <SMILES> (71)
C[C](O)([CH](C(O)=O)C1=CC=CC=C1)C2=CC=CC=C2
> <TPSA> (71)
57.53
$$$$
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18 19 0 0 0 0 0 0 0 0999 V2000
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> <SMILES> (72)
C[CH]([CH](C(O)=O)C1=CC=CC=C1)C2=CC=CC=C2
> <TPSA> (72)
37.30
$$$$
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10 10 0 0 0 0 0 0 0 0999 V2000
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> <SMILES> (73)
ON=CC1=CC=C(Cl)C=C1
> <TPSA> (73)
32.59
$$$$
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> <SMILES> (74)
COC(C1=CC=CC=C1)C2=CC=CC=C2
> <TPSA> (74)
9.23
$$$$
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> <TPSA> (75)
29.10
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> <SMILES> (76)
C[N+](C)(CC1=CC=CC=C1)CC2=CC=CC=C2
> <TPSA> (76)
0.00
$$$$
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45.20
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51.05
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3.7500 -1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
7 8 1 0
8 9 2 0
8 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
6 7 1 0
6 16 1 0
16 17 2 0
16 18 1 0
18 19 1 0
19 20 1 0
15 10 1 0
M END
> <SMILES> (79)
CCOC(=O)C(NC(=O)C1=CC=CC=C1)C(=O)OCC
> <TPSA> (79)
81.70
$$$$
81
8 8 0 0 0 0 0 0 0 0999 V2000
3.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
5 7 1 0
7 8 2 0
8 2 1 0
M END
> <SMILES> (80)
NC1=CC=C(Cl)N=C1
> <TPSA> (80)
38.91
$$$$
82
19 21 0 0 0 0 0 0 0 0999 V2000
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
5 6 1 0
4 5 1 0
4 7 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
7 8 1 0
7 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
6 1 1 0
13 8 1 0
19 14 1 0
M END
> <SMILES> (81)
C1CCN(CC1)C(C2=CC=CC=C2)C3=CC=CC=C3
> <TPSA> (81)
3.24
$$$$
83
18 19 0 0 0 0 0 0 0 0999 V2000
6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 -1.2990 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 2 0
7 8 1 0
7 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
12 14 1 0
15 16 1 0
16 17 2 0
14 15 2 0
14 18 1 0
17 6 1 0
15 9 1 0
M END
> <SMILES> (82)
CCOC(=O)C1=C(O)C2=CC=C(Cl)C(=C2N=C1)C
> <TPSA> (82)
59.42
$$$$
84
15 15 0 0 0 0 0 0 0 0999 V2000
8.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
4 5 1 0
3 4 1 0
3 6 1 0
6 7 2 0
6 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 10 1 0
M END
> <SMILES> (83)
CCN(CC)C(=O)C=CC1=CC=CC=C1
> <TPSA> (83)
20.31
$$$$
85
14 14 0 0 0 0 0 0 0 0999 V2000
5.0490 -0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
2.4510 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
-3.7500 1.2990 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
2 5 1 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
10 11 2 0
9 10 1 0
9 12 1 0
12 13 1 0
12 14 2 0
11 6 1 0
M END
> <SMILES> (84)
C[N+](C)(C)CC1=CC=C(C=C1)[N+]([O-])=O
> <TPSA> (84)
43.14
$$$$
86
14 14 0 0 0 0 0 0 0 0999 V2000
5.0490 -0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
2.4510 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 2.5981 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
-0.7500 3.8971 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-3.0000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
2 5 1 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
10 12 1 0
12 13 1 0
12 14 2 0
11 6 1 0
M END
> <SMILES> (85)
C[N+](C)(C)CC1=CC=CC(=C1)[N+]([O-])=O
> <TPSA> (85)
43.14
$$$$
87
22 24 0 0 0 0 0 0 0 0999 V2000
3.0000 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
3 4 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
4 5 1 0
4 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
2 3 1 0
2 17 1 0
17 18 2 0
18 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
10 5 1 0
16 11 1 0
22 17 1 0
M END
> <SMILES> (86)
O=C(C[CH](N1CCCCC1)C2=CC=CC=C2)C3=CC=CC=C3
> <TPSA> (86)
20.31
$$$$
88
18 19 0 0 0 0 0 0 0 0999 V2000
4.0981 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7990 -1.8481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 -3.3481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 -4.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0981 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
4 5 1 0
4 6 1 0
3 4 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
3 7 1 0
3 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
12 7 1 0
18 13 1 0
M END
> <SMILES> (87)
COC(N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2
> <TPSA> (87)
12.47
$$$$
89
13 13 0 0 0 0 0 0 0 0999 V2000
7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 2 0
6 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 8 1 0
M END
> <SMILES> (88)
CN(C)CCC(=O)C1=CC=CC=C1
> <TPSA> (88)
20.31
$$$$
90
12 11 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4952 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7942 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0933 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3923 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4952 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
6 7 1 0
7 8 1 0
8 9 1 0
5 6 1 0
5 10 1 0
10 11 1 0
10 12 2 0
M END
> <SMILES> (89)
CCCCN(CCCC)C(C)=O
> <TPSA> (89)
20.31
$$$$
91
9 9 0 0 0 0 0 0 0 0999 V2000
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
4 5 1 0
3 4 1 0
3 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 2 1 0
M END
> <SMILES> (90)
CC1=C(CO)C=CC=C1
> <TPSA> (90)
20.23
$$$$
92
11 10 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
4 5 1 0
3 4 1 0
3 6 1 0
6 7 1 0
7 8 1 0
8 9 2 0
8 10 1 0
10 11 1 0
M END
> <SMILES> (91)
CCN(CC)CCC(=O)OC
> <TPSA> (91)
29.54
$$$$
93
15 16 0 0 0 0 0 0 0 0999 V2000
-0.7500 -3.8971 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
2 3 1 0
2 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
9 4 1 0
15 10 1 0
M END
> <SMILES> (92)
Cl[CH](CC1=CC=CC=C1)C2=CC=CC=C2
> <TPSA> (92)
0.00
$$$$
94
10 9 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 1 0
8 9 1 0
8 10 2 0
M END
> <SMILES> (93)
CC(C)CC(=O)CC(C)=O
> <TPSA> (93)
34.14
$$$$
95
9 8 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 -5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
4 5 1 0
3 4 1 0
3 6 1 0
6 7 1 0
7 8 1 0
8 9 3 0
M END
> <SMILES> (94)
CCN(CC)CCC#N
> <TPSA> (94)
27.03
$$$$
96
11 11 0 0 0 0 0 0 0 0999 V2000
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
7 8 1 0
8 9 3 0
6 7 1 0
6 10 1 0
10 11 2 0
11 3 1 0
M END
> <SMILES> (95)
COC1=CC=C(CC#N)C=C1
> <TPSA> (95)
33.02
$$$$
97
15 16 0 0 0 0 0 0 0 0999 V2000
1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
2 3 1 0
2 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
9 4 1 0
15 10 1 0
M END
> <SMILES> (96)
CN(CC1=CC=CC=C1)C2=CC=CC=C2
> <TPSA> (96)
3.24
$$$$
98
13 13 0 0 0 0 0 0 0 0999 V2000
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
7 8 2 0
6 7 1 0
6 9 1 0
9 10 1 0
9 11 1 0
9 12 1 0
12 13 3 0
8 3 1 0
M END
> <SMILES> (97)
COC1=CC=C(C=C1)C(C)(C)C#N
> <TPSA> (97)
33.02
$$$$
99
19 20 0 0 0 0 0 0 0 0999 V2000
2.0490 -6.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0490 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5490 -3.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8481 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
4 5 1 0
3 4 1 0
6 7 1 0
6 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
3 6 1 0
3 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
13 8 1 0
19 14 1 0
M END
> <SMILES> (98)
CCC(CC)([CH](O)C1=CC=CC=C1)C2=CC=CC=C2
> <TPSA> (98)
20.23
$$$$
100
18 19 0 0 0 0 0 0 0 0999 V2000
0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
2 3 1 0
2 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
11 6 1 0
18 13 1 0
M END
> <SMILES> (99)
CC(OC(=O)C1=CC=CC=C1)=CC2=CC=CC=C2
> <TPSA> (99)
26.30
$$$$
101
8 7 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
4 5 1 0
3 4 1 0
3 6 1 0
6 7 1 0
6 8 2 0
M END
> <SMILES> (100)
CCN(CC)C(C)=O
> <TPSA> (100)
20.31
$$$$
102
18 19 0 0 0 0 0 0 0 0999 V2000
7.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
6 7 1 0
6 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
12 7 1 0
18 13 1 0
M END
> <SMILES> (101)
CCCCO[CH](N1CCCCC1)C2=CC=CC=C2
> <TPSA> (101)
12.47
$$$$
103
13 12 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4952 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7942 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0933 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3923 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.6913 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9904 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3923 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6913 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
10 11 1 0
9 10 1 0
9 12 1 0
12 13 1 0
M END
> <SMILES> (102)
CCCCCCCCN(CC)CC
> <TPSA> (102)
3.24
$$$$
104
11 11 0 0 0 0 0 0 0 0999 V2000
6.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
4 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 6 1 0
M END
> <SMILES> (103)
CCO[CH](C)C1=CC=CC=C1
> <TPSA> (103)
9.23
$$$$
105
9 8 0 0 0 0 0 0 0 0999 V2000
6.4952 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
4 5 1 0
3 4 1 0
3 6 1 0
6 7 2 0
6 8 1 0
8 9 1 0
M END
> <SMILES> (104)
CCN(CC)C(=O)CC
> <TPSA> (104)
20.31
$$$$
106
17 17 0 0 0 0 0 0 0 0999 V2000
8.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
6 7 1 0
6 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 12 1 0
M END
> <SMILES> (105)
CCCCOC(OCCCC)C1=CC=CC=C1
> <TPSA> (105)
18.46
$$$$
107
11 11 0 0 0 0 0 0 0 0999 V2000
5.0490 -0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0
2.4510 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
2 5 1 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 6 1 0
M END
> <SMILES> (106)
C[Si](C)(C)CC1=CC=CC=C1
> <TPSA> (106)
0.00
$$$$
108
23 24 0 0 0 0 0 0 0 0999 V2000
12.7500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5000 5.1962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.7500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5000 7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -5.1962 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
4 5 1 0
3 4 1 0
3 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
18 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
17 18 2 0
17 23 1 0
22 13 1 0
19 14 1 0
M END
> <SMILES> (107)
CCN(CC)CCCCCCNC1=C2C=CC(=CC2=NC=C1)Cl
> <TPSA> (107)
28.16
$$$$
109
12 12 0 0 0 0 0 0 0 0999 V2000
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 2 0
5 6 1 0
7 8 1 0
7 9 1 0
9 10 2 0
9 11 1 0
6 7 2 0
6 12 1 0
10 4 1 0
M END
> <SMILES> (108)
CC(=O)C1=CC(=C(O)C(=C1)C)C
> <TPSA> (108)
37.30
$$$$
110
19 19 0 0 0 0 0 0 0 0999 V2000
6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
10 11 2 0
9 10 1 0
9 12 1 0
12 13 2 0
12 14 2 0
12 15 1 0
16 17 1 0
15 16 1 0
15 18 1 0
18 19 1 0
11 6 1 0
M END
> <SMILES> (109)
CCOC(=O)C1=CC=C(C=C1)S(=O)(=O)N(CC)CC
> <TPSA> (109)
63.68
$$$$
111
9 9 0 0 0 0 0 0 0 0999 V2000
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 4 1 0
M END
> <SMILES> (110)
CC(=O)C1=CC=NC=C1
> <TPSA> (110)
29.96
$$$$
112
15 15 0 0 0 0 0 0 0 0999 V2000
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 1.2990 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
-5.0490 0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4510 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
3 5 1 0
7 8 1 0
8 9 1 0
8 10 1 0
8 11 1 0
6 7 1 0
6 12 1 0
12 13 2 0
12 14 1 0
5 6 2 0
5 15 1 0
13 2 1 0
M END
> <SMILES> (111)
CC1=C(C)C(=C(C[N+](C)(C)C)C(=C1)C)C
> <TPSA> (111)
0.00
$$$$
113
8 7 0 0 0 0 0 0 0 0999 V2000
-1.2990 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0490 -0.5490 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0.5490 2.0490 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 3.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 0.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 1 0
3 6 1 0
6 7 1 0
6 8 1 0
M END
> <SMILES> (112)
OCC(F)(F)C(F)F
> <TPSA> (112)
20.23
$$$$
114
14 13 0 0 0 0 0 0 0 0999 V2000
-1.2990 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0490 -0.5490 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0.5490 2.0490 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8481 2.7990 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
3.3481 0.2010 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1471 3.5490 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
4.6471 0.9510 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 4.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
6.4952 2.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 1 0
3 6 1 0
6 7 1 0
6 8 1 0
6 9 1 0
9 10 1 0
9 11 1 0
9 12 1 0
12 13 1 0
12 14 1 0
M END
> <SMILES> (113)
OCC(F)(F)C(F)(F)C(F)(F)C(F)F
> <TPSA> (113)
20.23
$$$$
115
20 19 0 0 0 0 0 0 0 0999 V2000
-1.2990 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0490 -0.5490 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0.5490 2.0490 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8481 2.7990 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
3.3481 0.2010 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6471 0.9510 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
3.1471 3.5490 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9462 1.7010 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
4.4462 4.2990 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
6.4952 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7452 5.0490 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
7.2452 2.4510 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
7.7942 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7942 6.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
9.0933 3.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 1 0
3 6 1 0
6 7 1 0
6 8 1 0
6 9 1 0
9 10 1 0
9 11 1 0
9 12 1 0
12 13 1 0
12 14 1 0
12 15 1 0
15 16 1 0
15 17 1 0
15 18 1 0
18 19 1 0
18 20 1 0
M END
> <SMILES> (114)
OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
> <TPSA> (114)
20.23
$$$$
116
35 34 0 0 0 0 0 0 0 0999 V2000
10.3923 4.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
10.3923 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6913 2.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
9.0933 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3433 3.5490 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
9.8433 0.9510 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
7.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0442 2.7990 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
8.5442 0.2010 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
6.4952 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2452 -0.5490 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
5.7452 2.0490 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8971 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4952 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2452 -0.5490 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.7452 2.0490 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0442 2.7990 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-8.5442 0.2010 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-9.0933 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3433 3.5490 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-9.8433 0.9510 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-10.3923 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3923 4.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-11.6913 2.2500 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
30 31 1 0
30 32 1 0
30 33 1 0
33 34 1 0
33 35 1 0
M END
> <SMILES> (115)
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
> <TPSA> (115)
52.60
$$$$
117
36 35 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4952 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7942 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5442 1.2990 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
7.0442 -1.2990 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
9.0933 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3433 -2.0490 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
9.8433 0.5490 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
10.3923 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6423 -2.7990 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
11.1423 -0.2010 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
11.6913 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6913 -3.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
12.9904 -1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.2990 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7990 6.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 6.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 8.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.7990 8.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 9.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.7990 9.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 11.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 12.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.5981 12.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1 2 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 3 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
> <SMILES> (116)
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
> <TPSA> (116)
52.60
$$$$
118
51 50 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0490 -0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5490 2.0490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 3.3481 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9462 3.8971 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
4.4462 1.2990 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
6.4952 1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7452 0.5490 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
7.2452 3.1471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
7.7942 1.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5442 2.3971 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
7.0442 -0.2010 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
9.0933 0.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8433 1.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
8.3433 -0.9510 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
10.3923 -0.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6423 -1.7010 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
11.1423 0.8971 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
11.6913 -1.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6913 -2.6519 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
12.9904 -0.4019 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 4.0981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 5.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 6.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5490 7.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.0490 5.0490 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.5981 7.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3481 5.7990 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.8481 8.3971 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.8971 7.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1471 9.1471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.6471 6.5490 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.1962 8.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4462 9.8971 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.9462 7.2990 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.4952 9.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2452 8.0490 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.7452 10.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.7942 10.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0933 9.3481 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.7942 11.5981 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2.0490 4.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5490 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5490 6.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5490 3.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0490 4.6471 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
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 7 1 0
27 28 1 0
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32 35 1 0
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44 45 1 0
44 46 1 0
6 27 1 0
6 47 1 0
47 48 1 0
48 49 1 0
48 50 1 0
48 51 1 0
M END
> <SMILES> (117)
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
> <TPSA> (117)
36.92
$$$$
119
38 38 0 0 0 0 0 0 0 0999 V2000
7.5000 -7.7942 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
8.2500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7500 -6.4952 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2010 -5.9462 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
8.7990 -4.4462 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
6.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4510 -4.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
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6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2990 -1.8481 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
4.7010 -3.3481 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5000 -10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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33 34 1 0
33 35 1 0
33 36 1 0
36 37 1 0
36 38 1 0
22 17 1 0
M END
> <SMILES> (118)
FC(F)C(F)(F)C(F)(F)C(F)(F)COC(=O)C1=C(C=CC=C1)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
> <TPSA> (118)
52.60
$$$$
120
15 17 0 0 0 0 0 0 0 0999 V2000
3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
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6 7 2 0
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9 10 1 0
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4 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
7 2 1 0
15 3 1 0
11 6 1 0
M END
> <SMILES> (119)
CN1C2=C(SC3=C1C=CC=C3)C=CC=C2
> <TPSA> (119)
3.24
$$$$
121
16 18 0 0 0 0 0 0 0 0999 V2000
3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
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4 5 2 0
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5 6 1 0
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13 14 2 0
14 15 1 0
15 16 2 0
8 3 1 0
16 4 1 0
12 7 1 0
M END
> <SMILES> (120)
CCN1C2=C(SC3=C1C=CC=C3)C=CC=C2
> <TPSA> (120)
3.24
$$$$
122
20 22 0 0 0 0 0 0 0 0999 V2000
-3.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 2.5981 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 7.7942 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
3.0000 7.7942 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
0.7500 9.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
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13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
16 18 1 0
18 19 1 0
18 20 2 0
13 3 1 0
9 4 1 0
17 12 1 0
M END
> <SMILES> (121)
CCN1C2=C(C=CC=C2)[S](=O)C3=C1C=CC(=C3)[N+]([O-])=O
> <TPSA> (121)
63.45
$$$$
123
16 18 0 0 0 0 0 0 0 0999 V2000
-3.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 2.5981 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
5 6 2 0
6 7 1 0
7 8 2 0
4 5 1 0
4 9 1 0
9 10 2 0
9 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
12 2 1 0
8 3 1 0
16 11 1 0
M END
> <SMILES> (122)
CN1C2=C(C=CC=C2)S(=O)C3=C1C=CC=C3
> <TPSA> (122)
20.31
$$$$
124
18 20 0 0 0 0 0 0 0 0999 V2000
-3.7500 -9.0933 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
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7 8 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
8 9 1 0
8 17 1 0
17 18 2 0
18 5 1 0
16 7 1 0
15 10 1 0
M END
> <SMILES> (123)
ClCC(=O)C1=CC2=C(SC3=CC=CC=C3N2)C=C1
> <TPSA> (123)
29.10
$$$$
125
24 26 0 0 0 0 0 0 0 0999 V2000
-4.7010 7.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7010 5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 5.1962 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
-6.7500 6.4952 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
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-8.5981 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5000 2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.0000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
5 6 1 0
3 5 1 0
3 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 2 0
13 14 2 0
14 15 1 0
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17 18 2 0
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19 20 2 0
20 21 1 0
21 22 2 0
22 23 1 0
23 24 2 0
20 10 1 0
16 11 1 0
24 19 1 0
M END
> <SMILES> (124)
CC[N+]([O-])(CC)CCCN1C2=C(C=CC=C2)S(=O)C3=C1C=CC=C3
> <TPSA> (124)
43.37
$$$$
126
18 20 0 0 0 0 0 0 0 0999 V2000
5.2500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -6.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
3 5 1 0
5 6 2 0
6 7 1 0
7 8 1 0
8 9 2 0
9 10 1 0
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11 12 1 0
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13 14 1 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
18 5 1 0
15 6 1 0
13 8 1 0
M END
> <SMILES> (125)
COC(=O)C1=C2NC3=CC=CC=C3SC2=CC=C1
> <TPSA> (125)
38.33
$$$$
127
21 23 0 0 0 0 0 0 0 0999 V2000
-3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
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11 12 1 0
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14 16 1 0
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6 7 1 0
6 18 1 0
18 19 2 0
19 20 1 0
20 21 2 0
9 4 1 0
21 5 1 0
13 8 1 0
M END
> <SMILES> (126)
CC(=O)N1C2=C(SC3=C1C=C(C=C3)C(=O)CCl)C=CC=C2
> <TPSA> (126)
37.38
$$$$
128
21 24 0 0 0 0 0 0 0 0999 V2000
-0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -7.7942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 2 0
7 8 1 0
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10 11 2 0
11 12 1 0
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13 14 1 0
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18 19 2 0
19 20 1 0
20 21 2 0
9 4 1 0
21 5 1 0
13 8 1 0
17 12 1 0
M END
> <SMILES> (127)
CC(=O)N1C2=C(SC3=C1C=CC4=C3C=CC=C4)C=CC=C2
> <TPSA> (127)
20.31
$$$$
129
19 22 0 0 0 0 0 0 0 0999 V2000
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0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.2990 -8.4554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
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17 18 1 0
18 19 2 0
13 1 1 0
11 2 1 0
9 4 1 0
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M END
> <SMILES> (128)
S1C2=CC3=CC=CC=C3C=C2N=C1C4=CC=CC=C4
> <TPSA> (128)
12.89
$$$$
130
11 12 0 0 0 0 0 0 0 0999 V2000
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0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.5000 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3 4 1 0
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6 7 1 0
6 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
7 2 1 0
11 5 1 0
M END
> <SMILES> (129)
O=C1CSC2=C(N1)C=CC=C2
> <TPSA> (129)
29.10
$$$$
131
14 15 0 0 0 0 0 0 0 0999 V2000
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11 12 1 0
12 13 1 0
13 14 1 0
6 1 1 0
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M END
> <SMILES> (130)
C1CN(CCO1)[Se][Se]N2CCOCC2
> <TPSA> (130)
24.94
$$$$
132
7 6 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
4 5 1 0
3 4 1 0
3 6 1 0
6 7 2 0
M END
> <SMILES> (131)
CCN(CC)N=O
> <TPSA> (131)
32.67
$$$$
133
9 8 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4952 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7942 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
5 6 1 0
6 7 1 0
4 5 1 0
4 8 1 0
8 9 2 0
M END
> <SMILES> (132)
CCCN(CCC)N=O
> <TPSA> (132)
32.67
$$$$
134
11 10 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
6 7 1 0
7 8 1 0
7 9 1 0
5 6 1 0
5 10 1 0
10 11 2 0
M END
> <SMILES> (133)
CC(C)CN(CC(C)C)N=O
> <TPSA> (133)
32.67
$$$$
135
9 8 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4952 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7942 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4952 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
6 7 1 0
5 6 1 0
5 8 1 0
8 9 2 0
M END
> <SMILES> (134)
CCCCN(CC)N=O
> <TPSA> (134)
32.67
$$$$
136
19 18 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4952 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7942 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4952 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4952 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7942 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7942 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0933 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0933 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3923 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6913 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9904 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7942 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.0933 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
6 7 1 0
5 6 1 0
5 8 1 0
8 9 1 0
10 11 1 0
12 13 1 0
11 12 1 0
11 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
9 10 1 0
9 18 1 0
18 19 2 0
M END
> <SMILES> (135)
CCCC[CH](CC)CN(C[CH](CC)CCCC)N=O
> <TPSA> (135)
32.67
$$$$
137
10 10 0 0 0 0 0 0 0 0999 V2000
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
3 4 2 0
2 3 1 0
2 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 5 1 0
M END
> <SMILES> (136)
CN(N=O)C1=CC=CC=C1
> <TPSA> (136)
32.67
$$$$
138
8 8 0 0 0 0 0 0 0 0999 V2000
3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 3 1 0
M END
> <SMILES> (137)
O=NN1CCCCC1
> <TPSA> (137)
32.67
$$$$
139
8 8 0 0 0 0 0 0 0 0999 V2000
3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 3 1 0
M END
> <SMILES> (138)
O=NN1CCOCC1
> <TPSA> (138)
41.90
$$$$
140
16 15 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4952 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4952 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7942 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0933 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3923 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3923 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6913 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9904 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5885 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8875 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 2 0
6 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
10 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
M END
> <SMILES> (139)
CCCCOC(=O)C=CC(=O)OCCCC
> <TPSA> (139)
52.60
$$$$
141
5 4 0 0 0 0 0 0 0 0999 V2000
-1.2990 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
M END
> <SMILES> (140)
OC(=O)CBr
> <TPSA> (140)
37.30
$$$$
142
5 4 0 0 0 0 0 0 0 0999 V2000
-1.2990 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
M END
> <SMILES> (141)
OC(=O)CCl
> <TPSA> (141)
37.30
$$$$
143
13 13 0 0 0 0 0 0 0 0999 V2000
7.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
6 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 8 1 0
M END
> <SMILES> (142)
OC(=O)C=CC(=O)C1=CC=CC=C1
> <TPSA> (142)
54.37
$$$$
144
10 10 0 0 0 0 0 0 0 0999 V2000
3.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
4 5 2 0
5 6 1 0
6 7 2 0
3 4 1 0
3 8 1 0
8 9 1 0
8 10 2 0
7 2 1 0
M END
> <SMILES> (143)
NC1=C(C=CC=C1)C(O)=O
> <TPSA> (143)
63.32
$$$$
145
10 10 0 0 0 0 0 0 0 0999 V2000
4.5000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 2 0
2 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 5 1 0
M END
> <SMILES> (144)
OP(O)(=O)C1=CC=CC=C1
> <TPSA> (144)
57.53
$$$$
146
10 10 0 0 0 0 0 0 0 0999 V2000
4.5000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 2 0
2 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 5 1 0
M END
> <SMILES> (145)
OS(=O)(=O)C1=CC=CC=C1
> <TPSA> (145)
54.37
$$$$
147
11 11 0 0 0 0 0 0 0 0999 V2000
3.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2.2500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 -3.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7990 -1.8481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
4 5 2 0
5 6 1 0
6 7 2 0
3 4 1 0
3 8 1 0
8 9 1 0
8 10 2 0
8 11 2 0
7 2 1 0
M END
> <SMILES> (146)
NC1=C(C=CC=C1)S(O)(=O)=O
> <TPSA> (146)
80.39
$$$$
148
17 17 0 0 0 0 0 0 0 0999 V2000
4.5000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 2.5981 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
-0.7500 3.8971 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-3.0000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
-3.0000 -2.5981 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-0.7500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 2 0
2 5 1 0
5 6 2 0
6 7 1 0
8 9 1 0
8 10 1 0
10 11 2 0
10 12 1 0
12 13 1 0
12 14 2 0
7 8 2 0
7 15 1 0
15 16 1 0
15 17 2 0
11 5 1 0
M END
> <SMILES> (147)
OS(=O)(=O)C1=CC(=C(Cl)C(=C1)[N+]([O-])=O)[N+]([O-])=O
> <TPSA> (147)
140.65
$$$$
149
9 9 0 0 0 0 0 0 0 0999 V2000
3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 4 1 0
M END
> <SMILES> (148)
OC(=O)C1=CC=CC=C1
> <TPSA> (148)
37.30
$$$$
150
13 13 0 0 0 0 0 0 0 0999 V2000
3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
-3.7500 1.2990 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 2 0
5 6 1 0
5 7 1 0
7 8 2 0
9 10 2 0
8 9 1 0
8 11 1 0
11 12 1 0
11 13 2 0
10 4 1 0
M END
> <SMILES> (149)
OC(=O)C1=C(Cl)C=C(C=C1)[N+]([O-])=O
> <TPSA> (149)
80.44
$$$$
151
18 18 0 0 0 0 0 0 0 0999 V2000
8.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 2.5981 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
6 7 1 0
7 8 2 0
8 9 1 0
10 11 1 0
10 12 1 0
12 13 2 0
12 14 1 0
9 10 2 0
9 15 1 0
5 6 2 0
5 16 1 0
16 17 1 0
16 18 2 0
13 7 1 0
M END
> <SMILES> (150)
CCCCC(=CC1=CC(=C(O)C(=C1)Cl)Cl)C(O)=O
> <TPSA> (150)
57.53
$$$$
152
21 22 0 0 0 0 0 0 0 0999 V2000
-1.5000 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -10.3923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -10.3923 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -7.7942 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
4 5 1 0
4 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
16 17 1 0
16 18 1 0
18 19 2 0
18 20 1 0
15 16 2 0
15 21 1 0
11 6 1 0
19 13 1 0
M END
> <SMILES> (151)
OC(=O)C(CC1=CC=CC=C1)=CC2=CC(=C(O)C(=C2)I)I
> <TPSA> (151)
57.53
$$$$
153
18 18 0 0 0 0 0 0 0 0999 V2000
8.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 2.5981 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
6 7 1 0
7 8 2 0
8 9 1 0
10 11 1 0
10 12 1 0
12 13 2 0
12 14 1 0
9 10 2 0
9 15 1 0
5 6 2 0
5 16 1 0
16 17 1 0
16 18 2 0
13 7 1 0
M END
> <SMILES> (152)
CCCCC(=CC1=CC(=C(O)C(=C1)I)I)C(O)=O
> <TPSA> (152)
57.53
$$$$
154
18 18 0 0 0 0 0 0 0 0999 V2000
10.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
12 14 1 0
14 15 2 0
7 8 2 0
7 16 1 0
16 17 1 0
16 18 2 0
15 9 1 0
M END
> <SMILES> (153)
CCCCCCC(=CC1=CC=C(O)C=C1)C(O)=O
> <TPSA> (153)
57.53
$$$$
155
21 22 0 0 0 0 0 0 0 0999 V2000
-1.5000 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 2.5981 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -9.0933 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
5 6 1 0
6 7 2 0
7 8 1 0
9 10 1 0
9 11 1 0
11 12 2 0
11 13 1 0
8 9 2 0
8 14 1 0
4 5 2 0
4 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
18 19 1 0
18 20 1 0
20 21 2 0
12 6 1 0
21 15 1 0
M END
> <SMILES> (154)
OC(=O)C(=CC1=CC(=C(O)C(=C1)Br)Br)C2=CC=C(I)C=C2
> <TPSA> (154)
57.53
$$$$
156
21 22 0 0 0 0 0 0 0 0999 V2000
-1.5000 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 2.5981 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -9.0933 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
5 6 1 0
6 7 2 0
7 8 1 0
9 10 1 0
9 11 1 0
11 12 2 0
11 13 1 0
8 9 2 0
8 14 1 0
4 5 2 0
4 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
18 19 1 0
18 20 1 0
20 21 2 0
12 6 1 0
21 15 1 0
M END
> <SMILES> (155)
OC(=O)C(=CC1=CC(=C(O)C(=C1)Cl)Cl)C2=CC=C(I)C=C2
> <TPSA> (155)
57.53
$$$$
157
21 22 0 0 0 0 0 0 0 0999 V2000
-1.5000 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 2.5981 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -9.0933 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
5 6 1 0
6 7 2 0
7 8 1 0
9 10 1 0
9 11 1 0
11 12 2 0
11 13 1 0
8 9 2 0
8 14 1 0
4 5 2 0
4 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
18 19 1 0
18 20 1 0
20 21 2 0
12 6 1 0
21 15 1 0
M END
> <SMILES> (156)
OC(=O)C(=CC1=CC(=C(O)C(=C1)I)I)C2=CC=C(I)C=C2
> <TPSA> (156)
57.53
$$$$
158
13 13 0 0 0 0 0 0 0 0999 V2000
5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
7 9 1 0
9 10 2 0
2 3 2 0
2 11 1 0
11 12 1 0
11 13 2 0
10 4 1 0
M END
> <SMILES> (157)
CC(=CC1=CC=C(O)C=C1)C(O)=O
> <TPSA> (157)
57.53
$$$$
159
20 21 0 0 0 0 0 0 0 0999 V2000
-1.5000 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 2.5981 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
5 6 1 0
6 7 2 0
7 8 1 0
7 9 1 0
10 11 1 0
11 12 2 0
11 13 1 0
9 10 2 0
9 14 1 0
4 5 2 0
4 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
18 19 1 0
19 20 2 0
12 6 1 0
20 15 1 0
M END
> <SMILES> (158)
OC(=O)C(=CC1=C(O)C(=CC(=C1)Br)Br)C2=CC=CC=C2
> <TPSA> (158)
57.53
$$$$
160
20 21 0 0 0 0 0 0 0 0999 V2000
-1.5000 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 2.5981 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
5 6 1 0
6 7 2 0
7 8 1 0
9 10 1 0
9 11 1 0
11 12 2 0
11 13 1 0
8 9 2 0
8 14 1 0
4 5 2 0
4 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
18 19 1 0
19 20 2 0
12 6 1 0
20 15 1 0
M END
> <SMILES> (159)
OC(=O)C(=CC1=CC(=C(O)C(=C1)Br)Br)C2=CC=CC=C2
> <TPSA> (159)
57.53
$$$$
161
20 21 0 0 0 0 0 0 0 0999 V2000
-1.5000 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 2.5981 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
5 6 1 0
6 7 2 0
7 8 1 0
9 10 1 0
9 11 1 0
11 12 2 0
11 13 1 0
8 9 2 0
8 14 1 0
4 5 2 0
4 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
18 19 1 0
19 20 2 0
12 6 1 0
20 15 1 0
M END
> <SMILES> (160)
OC(=O)C(=CC1=CC(=C(O)C(=C1)Cl)Cl)C2=CC=CC=C2
> <TPSA> (160)
57.53
$$$$
162
18 19 0 0 0 0 0 0 0 0999 V2000
-1.5000 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
10 12 1 0
4 5 2 0
4 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
11 6 1 0
18 13 1 0
M END
> <SMILES> (161)
OC(=O)C(=CC1=CC=CC(=C1)O)C2=CC=CC=C2
> <TPSA> (161)
57.53
$$$$
163
24 25 0 0 0 0 0 0 0 0999 V2000
3.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7500 1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 3.8971 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5490 4.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9510 3.1471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.2500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2010 -3.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7990 -1.8481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
6 7 2 0
5 6 1 0
5 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
12 13 2 0
13 14 1 0
13 15 1 0
15 16 2 0
11 12 1 0
11 17 1 0
17 18 1 0
17 19 2 0
17 20 2 0
4 5 2 0
4 21 1 0
21 22 1 0
21 23 2 0
21 24 2 0
7 2 1 0
16 10 1 0
M END
> <SMILES> (162)
NC1=CC(=C(C=C1)C=CC2=C(C=C(N)C=C2)S(O)(=O)=O)S(O)(=O)=O
> <TPSA> (162)
160.78
$$$$
164
10 9 0 0 0 0 0 0 0 0999 V2000
-2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.0490 -0.5490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5490 2.0490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3481 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8481 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 2 0
2 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
7 9 2 0
7 10 2 0
M END
> <SMILES> (163)
OS(=O)(=O)CCS(O)(=O)=O
> <TPSA> (163)
108.74
$$$$
165
13 13 0 0 0 0 0 0 0 0999 V2000
3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
5 6 1 0
5 7 1 0
7 8 1 0
7 9 1 0
9 10 1 0
4 5 1 0
4 11 1 0
11 12 1 0
11 13 2 0
9 2 1 0
M END
> <SMILES> (164)
O[CH]1O[CH]([CH](O)[CH](O)[CH]1O)C(O)=O
> <TPSA> (164)
127.45
$$$$
166
5 4 0 0 0 0 0 0 0 0999 V2000
-1.2990 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 2 0
M END
> <SMILES> (165)
OCC(O)=O
> <TPSA> (165)
57.53
$$$$
167
8 7 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 3.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
4 6 1 0
6 7 1 0
6 8 2 0
M END
> <SMILES> (166)
CC(C)[CH](Br)C(O)=O
> <TPSA> (166)
37.30
$$$$
168
15 16 0 0 0 0 0 0 0 0999 V2000
3.0000 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -2.5981 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -4.0981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -1.0981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
10 11 2 0
9 10 1 0
9 12 1 0
12 13 1 0
12 14 2 0
12 15 2 0
11 2 1 0
8 3 1 0
M END
> <SMILES> (167)
NC1=C2C=CC=CC2=C(C=C1)S(O)(=O)=O
> <TPSA> (167)
80.39
$$$$
169
27 29 0 0 0 0 0 0 0 0999 V2000
6.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 5.1962 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2.2500 6.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7990 4.4462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 5.9462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
6 7 1 0
6 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
17 18 2 0
16 17 1 0
16 19 1 0
20 21 1 0
21 22 2 0
21 23 1 0
23 24 1 0
23 25 2 0
23 26 2 0
19 20 2 0
19 27 1 0
12 7 1 0
18 13 1 0
22 15 1 0
M END
> <SMILES> (168)
CCOC(=O)N(C1=CC=CC=C1)C2=CC3=C(C=C2)C(=CC(=C3)S(O)(=O)=O)O
> <TPSA> (168)
104.14
$$$$
170
16 16 0 0 0 0 0 0 0 0999 V2000
4.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
2.4510 -2.0490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.0490 -0.5490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3481 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6471 -0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
6 7 1 0
7 8 2 0
8 9 1 0
10 11 1 0
11 12 2 0
9 10 2 0
9 13 1 0
4 6 1 0
4 14 1 0
14 15 1 0
15 16 1 0
12 7 1 0
M END
> <SMILES> (169)
CCOP(=O)(NC1=CC(=CC=C1)Cl)OCC
> <TPSA> (169)
47.56
$$$$
171
9 9 0 0 0 0 0 0 0 0999 V2000
3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 4 1 0
M END
> <SMILES> (170)
OC(=O)C1=CC=CC=N1
> <TPSA> (170)
50.19
$$$$
172
6 5 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 2.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
4 6 2 0
M END
> <SMILES> (171)
C[CH](Br)C(O)=O
> <TPSA> (171)
37.30
$$$$
173
6 5 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 2.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
4 6 2 0
M END
> <SMILES> (172)
C[CH](Cl)C(O)=O
> <TPSA> (172)
37.30
$$$$
174
6 5 0 0 0 0 0 0 0 0999 V2000
2.5981 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5981 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 1 0
M END
> <SMILES> (173)
OC(=O)CCCl
> <TPSA> (173)
37.30
$$$$
175
7 6 0 0 0 0 0 0 0 0999 V2000
-1.2990 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 2.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 0.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
4 6 1 0
6 7 1 0
M END
> <SMILES> (174)
OC(=O)[CH](Br)CBr
> <TPSA> (174)
37.30
$$$$
176
12 12 0 0 0 0 0 0 0 0999 V2000
3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 2 0
5 6 1 0
7 8 1 0
8 9 2 0
6 7 2 0
6 10 1 0
10 11 1 0
10 12 2 0
9 4 1 0
M END
> <SMILES> (175)
OC(=O)C1=NC(=CC=C1)C(O)=O
> <TPSA> (175)
87.49
$$$$
177
12 12 0 0 0 0 0 0 0 0999 V2000
3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
8 9 2 0
7 8 1 0
7 10 1 0
10 11 1 0
10 12 2 0
9 4 1 0
M END
> <SMILES> (176)
OC(=O)C1=CC=C(N=C1)C(O)=O
> <TPSA> (176)
87.49
$$$$
178
12 12 0 0 0 0 0 0 0 0999 V2000
3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 2 0
6 7 2 0
7 8 1 0
8 9 2 0
5 6 1 0
5 10 1 0
10 11 1 0
10 12 2 0
9 4 1 0
M END
> <SMILES> (177)
OC(=O)C1=C(C=NC=C1)C(O)=O
> <TPSA> (177)
87.49
$$$$
179
6 5 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
4 6 2 0
M END
> <SMILES> (178)
CC(=O)C(O)=O
> <TPSA> (178)
54.37
$$$$
180
10 10 0 0 0 0 0 0 0 0999 V2000
3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 2 0
5 6 1 0
5 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 4 1 0
M END
> <SMILES> (179)
OC(=O)C1=C(O)C=CC=C1
> <TPSA> (179)
57.53
$$$$
181
16 16 0 0 0 0 0 0 0 0999 V2000
3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 2.5981 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
-0.7500 3.8971 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-3.0000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
-3.0000 -2.5981 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-0.7500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 2 0
5 6 1 0
5 7 1 0
8 9 1 0
9 10 2 0
9 11 1 0
11 12 1 0
11 13 2 0
7 8 2 0
7 14 1 0
14 15 1 0
14 16 2 0
10 4 1 0
M END
> <SMILES> (180)
OC(=O)C1=C(O)C(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O
> <TPSA> (180)
143.81
$$$$
182
13 13 0 0 0 0 0 0 0 0999 V2000
3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
-3.0000 -2.5981 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-0.7500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 2 0
5 6 1 0
5 7 1 0
8 9 1 0
9 10 2 0
7 8 2 0
7 11 1 0
11 12 1 0
11 13 2 0
10 4 1 0
M END
> <SMILES> (181)
OC(=O)C1=C(O)C(=CC=C1)[N+]([O-])=O
> <TPSA> (181)
100.67
$$$$
183
13 13 0 0 0 0 0 0 0 0999 V2000
3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
-3.0000 -2.5981 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-0.7500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 2 0
5 6 1 0
7 8 1 0
8 9 2 0
9 10 1 0
6 7 2 0
6 11 1 0
11 12 1 0
11 13 2 0
9 4 1 0
M END
> <SMILES> (182)
OC(=O)C1=CC(=CC=C1O)[N+]([O-])=O
> <TPSA> (182)
100.67
$$$$
184
8 7 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 2.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4952 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
4 6 1 0
6 7 1 0
6 8 2 0
M END
> <SMILES> (183)
CCC[CH](Br)C(O)=O
> <TPSA> (183)
37.30
$$$$
185
20 21 0 0 0 0 0 0 0 0999 V2000
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 9.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 7.7942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 6.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
4 6 1 0
6 7 2 0
6 8 1 0
8 9 1 0
8 10 1 0
10 11 1 0
10 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 2 0
15 17 1 0
17 18 1 0
18 19 2 0
18 20 1 0
9 2 1 0
20 13 1 0
M END
> <SMILES> (184)
C[CH]1C[CH](C)C(=O)[CH](C1)[CH](O)CC2CC(=O)NC(=O)C2
> <TPSA> (184)
83.47
$$$$
186
18 19 0 0 0 0 0 0 0 0999 V2000
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
5 6 1 0
8 9 1 0
8 10 2 0
7 8 1 0
7 11 1 0
11 12 2 0
11 13 1 0
14 15 1 0
15 16 1 0
13 14 2 0
13 17 1 0
6 7 2 0
6 18 1 0
15 2 1 0
14 5 1 0
M END
> <SMILES> (185)
C[CH]1OC=C2C(=C(C(O)=O)C(=O)C(=C2[CH]1C)C)O
> <TPSA> (185)
83.83
$$$$
187
8 7 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4952 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7942 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4952 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
6 8 2 0
M END
> <SMILES> (186)
CCCCOC(N)=O
> <TPSA> (186)
52.32
$$$$
188
14 14 0 0 0 0 0 0 0 0999 V2000
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -9.0933 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
3 4 1 0
3 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 2 1 0
M END
> <SMILES> (187)
CC1=C(NC(=O)OCCCl)C=CC=C1
> <TPSA> (187)
38.33
$$$$
189
13 13 0 0 0 0 0 0 0 0999 V2000
8.2500 -3.8971 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 8 1 0
M END
> <SMILES> (188)
ClCCOC(=O)NC1=CC=CC=C1
> <TPSA> (188)
38.33
$$$$
190
9 8 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4952 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7942 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0933 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 1 0
7 8 1 0
8 9 2 0
M END
> <SMILES> (189)
CCOC(=O)NCC=C
> <TPSA> (189)
38.33
$$$$
191
8 8 0 0 0 0 0 0 0 0999 V2000
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
5 7 1 0
7 8 2 0
8 2 1 0
M END
> <SMILES> (190)
CC1=CC=C(S)C=C1
> <TPSA> (190)
0.00
$$$$
192
26 27 0 0 0 0 0 0 0 0999 V2000
3.7500 -1.2990 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 1.2990 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7500 1.2990 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
-10.5000 2.5981 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
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-5.2500 3.8971 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
-6.0000 5.1962 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-3.7500 3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
-3.0000 -2.5981 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-0.7500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 2 0
5 6 1 0
8 9 1 0
9 10 1 0
10 11 2 0
12 13 2 0
14 15 2 0
13 14 1 0
13 16 1 0
16 17 1 0
16 18 2 0
11 12 1 0
11 19 1 0
19 20 1 0
19 21 2 0
7 8 1 0
7 22 1 0
22 23 2 0
6 7 2 0
6 24 1 0
24 25 1 0
24 26 2 0
23 4 1 0
15 10 1 0
M END
> <SMILES> (191)
[O-][N+](=O)C1=CC(=C(SSC2=C(C=C(C=C2)[N+]([O-])=O)[N+]([O-])=O)C=C1)[N+]([O-])=O
> <TPSA> (191)
172.56
$$$$
193
14 15 0 0 0 0 0 0 0 0999 V2000
-0.2158 -2.5838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6933 -1.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9924 -2.7135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2914 -3.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9015 -2.0932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7180 -3.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7180 -5.4271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2914 -5.8906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4097 -4.6771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
3 4 1 0
4 5 1 0
5 6 1 0
2 3 1 0
2 7 1 0
7 8 3 0
8 9 1 0
9 10 1 0
9 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
6 2 1 0
14 9 1 0
M END
> <SMILES> (192)
OC1(CCCC1)C#CC2(O)CCCC2
> <TPSA> (192)
40.46
$$$$
194
27 30 0 0 0 0 0 0 0 0999 V2000
3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0490 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0490 -6.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3481 -6.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6471 -6.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6471 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3481 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5490 -3.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5490 -1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8481 -0.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
2 3 1 0
2 9 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
9 10 1 0
16 17 2 0
17 18 1 0
18 19 2 0
19 20 1 0
20 21 2 0
9 16 1 0
9 22 1 0
22 23 2 0
23 24 1 0
24 25 2 0
25 26 1 0
26 27 2 0
8 3 1 0
15 10 1 0
21 16 1 0
27 22 1 0
M END
> <SMILES> (193)
O=C(C1=CC=CC=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4
> <TPSA> (193)
17.07
$$$$
195
6 5 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
4 6 2 0
M END
> <SMILES> (194)
CNCC(N)=O
> <TPSA> (194)
55.12
$$$$
196
16 17 0 0 0 0 0 0 0 0999 V2000
3.0000 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
2 3 1 0
2 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
10 5 1 0
16 11 1 0
M END
> <SMILES> (195)
O=C(C=CC1=CN=CC=C1)C2=CC=CC=C2
> <TPSA> (195)
29.96
$$$$
197
16 17 0 0 0 0 0 0 0 0999 V2000
3.0000 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
2 3 1 0
2 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
10 5 1 0
16 11 1 0
M END
> <SMILES> (196)
O=C(C=CC1=NC=CC=C1)C2=CC=CC=C2
> <TPSA> (196)
29.96
$$$$
198
18 19 0 0 0 0 0 0 0 0999 V2000
1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
3 4 1 0
3 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
2 3 1 0
2 11 1 0
11 12 2 0
11 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
10 5 1 0
18 13 1 0
M END
> <SMILES> (197)
C[CH]([CH](O)C1=CC=CC=N1)C(=O)C2=CC=CC=C2
> <TPSA> (197)
50.19
$$$$
199
15 15 0 0 0 0 0 0 0 0999 V2000
7.3886 2.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9114 1.7435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9472 2.8925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9830 4.0416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0963 3.8567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7981 1.9284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6491 0.9642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6491 -0.9642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 1 0
3 6 1 0
6 7 3 0
7 8 1 0
8 9 1 0
8 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
14 8 1 0
M END
> <SMILES> (198)
CC[C](C)(O)C#C[C]1(O)CCCC[CH]1C
> <TPSA> (198)
40.46
$$$$
200
12 12 0 0 0 0 0 0 0 0999 V2000
5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 2 0
6 7 1 0
8 9 1 0
9 10 2 0
9 11 1 0
7 8 2 0
7 12 1 0
10 5 1 0
M END
> <SMILES> (199)
CC(=O)NC1=CC(=CC(=C1)C)C
> <TPSA> (199)
29.10
$$$$
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