RDKit 2D 9 9 0 0 0 0 0 0 0 0999 V2000 -1.0200 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5100 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 2.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 3.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0300 3.2700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0100 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0300 3.2800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 8 1 0 2 3 2 3 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 3 7 8 1 0 8 9 2 0 M END > (1) 122.12344 > (1) 0.79 > (1) 0.727;-0P;4.71 > (1) 2.963;-40R;4.71 > (1) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (1) 0.727 > (1) 3.3k4b80K1FhV.3G1osPb...1;2048;59;128;48;1 > (1) CC1=CC(=O)C=CC1=O > (1) 0;0000 > (1) 2 > (1) 0 > (1) 2 > (1) 2 > (1) 0 > (1) 1 > (1) 0 > (1) 0 > (1) 0.73 > (1) CC1=CC(=O)C=CC1=O $$$$ RDKit 2D 20 23 0 0 0 0 0 0 0 0999 V2000 0.3600 3.4000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3600 2.6800 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3400 2.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6600 3.8600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6700 3.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3900 4.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3800 4.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6500 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9400 2.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9700 2.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1300 2.3000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3400 3.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.1900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7000 2.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4100 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3900 1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6500 2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9300 3.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9700 3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1300 3.7700 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 11 1 0 3 4 2 0 4 5 1 0 5 10 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 1 12 1 0 12 20 1 0 12 13 2 0 13 14 1 0 14 19 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 M END > (2) 332.495 > (2) 4.66 > (2) 4.316;-0P;4.71 > (2) 9.384;-0R;4.71 > (2) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (2) 4.316 > (2) 41U02V8MYM+W5vA.3326AUW0.m6.04I0LGvsiJ2VWqIFFV70eI1X6+.y+.F+UWUmhPI..6.9c9ZG44NUE2E1C...1;2048;178;512;161;1 > (2) S(Sc1nc2ccccc2s1)c3nc4ccccc4s3 > (2) 0;0000 > (2) 6 > (2) 0 > (2) 6 > (2) 2 > (2) 0 > (2) 4 > (2) 3 > (2) 3 > (2) S(Sc1nc2ccccc2s1)c3nc4ccccc4s3 $$$$ RDKit 2D 14 14 0 0 0 0 0 0 0 0999 V2000 -1.7500 2.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8700 3.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0200 2.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0300 1.5300 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8600 3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8700 4.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8700 4.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7500 4.5800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6300 4.0700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7400 5.5900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 4.5600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 5.5700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6300 4.0400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 8 2 0 2 3 1 0 3 4 1 0 3 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 6 12 1 0 12 13 2 0 12 14 1 0 M CHG 4 9 1 11 -1 12 1 14 -1 M END > (3) 218.553 > (3) -2.61 > (3) 2.239;-57P;4.71 > (3) 4.556;-0R;4.71 > (3) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (3) 2.239 > (3) .KDH5..OAY+3c9EEE0Y0SAZD3PEV6U5M6pVatUElGF2.2;2048;106;256;88;1 > (3) Oc1c(Cl)cc(cc1[N+](=O)[O-])[N+](=O)[O-] > (3) 0;0000 > (3) 5 > (3) 1 > (3) 8 > (3) 7 > (3) 1 > (3) 1 > (3) 2 > (3) 2 > (3) Oc1c(Cl)cc(cc1[N+](=O)[O-])[N+](=O)[O-] $$$$ RDKit 2D 9 9 0 0 0 0 0 0 0 0999 V2000 1.8000 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3000 2.4200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1800 2.9200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4200 2.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3300 3.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6600 4.1300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1700 3.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1800 3.1500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 2.5100 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 9 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 M CHG 2 1 -1 2 1 M END > (4) 145.14184 > (4) -2.01 > (4) 0.519;-59P;4.71 > (4) 3.267;-42R;4.71 > (4) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (4) 0.519 > (4) U7RG1e2AAkUriFEIrPU6BFH82KHU8mGPJZhiwVYYEnY.2;2048;134;256;107;1 > (4) [O-][N+](=O)c1c[nH]c(=N)s1 > (4) 0;0000 > (4) 4 > (4) 2 > (4) 6 > (4) 5 > (4) 2 > (4) 1 > (4) 1 > (4) 1 > (4) [O-][N+](=O)c1c[nH]c(=N)s1 $$$$ RDKit 2D 17 19 0 0 0 0 0 0 0 0999 V2000 3.1500 3.4400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1700 3.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9100 4.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9400 4.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2200 4.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 4.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0100 5.4300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4700 3.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4400 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1500 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8800 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9000 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2100 2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2300 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0400 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4900 3.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4700 2.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 17 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 16 2 0 5 6 1 0 6 7 2 0 6 8 1 0 8 13 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 M END > (5) 223.231 > (5) 2.43 > (5) 1.869;-0P;4.71 > (5) 6.390;-0R;4.71 > (5) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (5) 1.869 > (5) o09G5.1Agm5BX1QE0.e6TUVb2O+md0aAeUajk2Sf8Fg.2;2048;120;256;101;1 > (5) Nc1ccc2C(=O)c3ccccc3C(=O)c2c1 > (5) 0;0000 > (5) 3 > (5) 1 > (5) 3 > (5) 3 > (5) 2 > (5) 3 > (5) 0 > (5) 0 > (5) Nc1ccc2C(=O)c3ccccc3C(=O)c2c1 $$$$ RDKit 2D 27 30 0 0 0 0 0 0 0 0999 V2000 -3.0500 7.1700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7900 6.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7700 5.9200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8100 6.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0800 7.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3700 8.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4000 7.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1400 6.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8600 6.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1400 5.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8300 5.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 6.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0600 6.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7900 6.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7700 6.4700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5300 5.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2500 4.5100 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.5500 4.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2800 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3000 3.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0300 2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 2.0500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.9500 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2200 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6700 3.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4100 4.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4400 4.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 9 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 27 2 0 10 11 1 0 11 18 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 1 0 16 18 2 0 18 19 1 0 19 20 1 0 20 27 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 23 25 1 0 25 26 2 0 26 27 1 0 M END > (6) 490.1044 > (6) 3.52 > (6) 4.438;-0P;4.71 > (6) 10.722;-0R;4.71 > (6) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (6) 4.438 > (6) 2GGnAOHF76VUW0q082A3SUZ2USas0W3keAUJeFl82mYU2AluM0Ke0M36FX3MUG8aNqoIa37d3UUMESvUGUQ7CU..1;2048;226;512;186;1 > (6) OC(=O)c1ccccc1c2c3ccc(O)c(Br)c3oc4c(Br)c(=O)ccc24 > (6) 0;0000 > (6) 4 > (6) 2 > (6) 7 > (6) 5 > (6) 2 > (6) 4 > (6) 2 > (6) 2 > (6) OC(=O)c1ccccc1c2c3ccc(O)c(Br)c3oc4c(Br)c(=O)ccc24 $$$$ RDKit 2D 16 17 0 0 0 0 0 0 0 0999 V2000 -2.2100 1.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9500 2.9700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6700 3.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9700 3.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7300 4.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4600 4.9100 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2500 4.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5100 5.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9700 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9500 4.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6700 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4000 2.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4100 2.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7100 2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2600 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5300 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 15 1 0 4 5 2 3 5 6 1 0 5 7 1 0 7 8 2 0 7 9 1 0 9 14 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 M END > (7) 235.66964 > (7) 2.18 > (7) 2.632;-10P;4.71 > (7) 6.048;-40R;4.71 > (7) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (7) 2.632 > (7) .b0q3E76cUZ3XDR2Jbi4f.lc9PVWeX22uGV+kUkWkEK3.A2G76Er+EAZ3LF76MUU26osc5VG0+67wR688yUF4...1;2048;204;512;181;1 > (7) CN(C)C1=C(Cl)C(=O)c2ccccc2C1=O > (7) 0;0000 > (7) 3 > (7) 0 > (7) 4 > (7) 3 > (7) 0 > (7) 2 > (7) 1 > (7) 1 > (7) CN(C)C1=C(Cl)C(=O)c2ccccc2C1=O $$$$ RDKit 2D 20 22 0 0 0 0 0 0 0 0999 V2000 3.1500 3.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1700 3.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9100 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9400 5.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2200 4.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7300 4.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9900 5.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4500 4.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4300 4.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1500 3.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8900 2.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9200 2.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2100 3.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2300 2.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0400 1.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4900 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4700 3.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7400 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0200 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7200 1.9900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 17 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 16 2 0 5 6 1 0 6 7 2 0 6 8 1 0 8 13 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 M CHG 2 18 1 20 -1 M END > (8) 267.2408 > (8) 1.51 > (8) 2.795;-57P;4.71 > (8) 7.097;-0R;4.71 > (8) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (8) 2.795 > (8) IW6G4UH6YW36i1T.U+c.TcV0.OE0604Au+UVnYE8GE4.MQ.o6.kX0QK.B16c86UCUqok.5e28.U0EMM+.uoV4U..1;2048;183;512;154;1 > (8) Cc1ccc2C(=O)c3ccccc3C(=O)c2c1[N+](=O)[O-] > (8) 0;0000 > (8) 4 > (8) 0 > (8) 5 > (8) 5 > (8) 0 > (8) 3 > (8) 1 > (8) 1 > (8) Cc1ccc2C(=O)c3ccccc3C(=O)c2c1[N+](=O)[O-] $$$$ RDKit 2D 8 7 0 0 0 0 0 0 0 0999 V2000 1.0000 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 3.2900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0300 3.2900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5100 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0100 3.2900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0300 3.2900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0200 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 5 8 1 0 M END > (9) 116.1198 > (9) 1.08 > (9) -0.542;-59P;4.71 > (9) 3.329;-0R;4.71 > (9) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (9) -0.542 > (9) FO3E3zmealU.2;2048;35;64;29;1 > (9) CC(=NO)C(=NO)C > (9) 0;0000 > (9) 4 > (9) 2 > (9) 4 > (9) 4 > (9) 2 > (9) 0 > (9) 1 > (9) 1 > (9) CC(=NO)C(=NO)C $$$$ RDKit 2D 19 21 0 0 0 0 0 0 0 0999 V2000 1.0300 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4900 3.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5100 3.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2000 2.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0600 1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2500 4.4600 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.7300 4.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9700 5.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9500 5.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6700 5.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4100 4.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4400 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9800 5.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9500 4.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6700 5.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4100 6.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4400 6.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7200 6.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 4 7 1 0 7 8 1 0 8 13 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 7 14 1 0 14 19 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 M END > (10) 262.29086 > (10) 5.02 > (10) 5.685;-0P;4.71 > (10) 8.657;-0R;4.71 > (10) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (10) 5.685 > (10) cKoTg2AOhz2.2;2048;46;64;33;1 > (10) c1ccc(cc1)P(c2ccccc2)c3ccccc3 > (10) 1;0001 > (10) 0 > (10) 0 > (10) 1 > (10) 0 > (10) 0 > (10) 3 > (10) 3 > (10) 3 > (10) 5.69 > (10) c1ccc(cc1)P(c2ccccc2)c3ccccc3 $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 -3.0500 3.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0300 3.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0300 4.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0400 2.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 3.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 4.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 4.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0100 5.0200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 3.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5100 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0300 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0300 3.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0200 2.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0300 4.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0500 3.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 11 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 9 13 1 0 13 14 1 0 13 15 1 0 13 16 1 0 M END > (11) 222.32748 > (11) 4.85 > (11) 4.260;-0P;4.71 > (11) 6.705;-0R;4.71 > (11) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (11) 4.260 > (11) .OLrA4+G6p7ZmQSt5.BBik..1;2048;73;128;58;1 > (11) CC(C)(C)c1cc(O)c(cc1O)C(C)(C)C > (11) 0;0000 > (11) 2 > (11) 2 > (11) 2 > (11) 2 > (11) 2 > (11) 1 > (11) 0 > (11) 2 > (11) CC(C)(C)c1cc(O)c(cc1O)C(C)(C)C $$$$ RDKit 2D 13 14 0 0 0 0 0 0 0 0999 V2000 -2.7400 2.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7700 3.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9600 2.5600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1400 3.1600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4500 4.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3500 5.1400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4600 4.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8300 2.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0100 1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9800 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7400 2.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5400 3.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5800 3.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 7 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 4 8 1 0 8 13 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 M END > (12) 174.20228 > (12) 2.56 > (12) 1.330;-41P;4.71 > (12) 5.114;-0R;4.71 > (12) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (12) 1.330 > (12) +8A04..EYl+QoF2.G82AOEFG0GcY6Ea3UHdXo.InaG3.+A6K.k0e.8J2h+EF43UEZIJEKaom0+U.f+66JsX1S...1;2048;182;512;158;1 > (12) CC1=NN(C(=O)C1)c2ccccc2 > (12) 0;0000 > (12) 2 > (12) 0 > (12) 3 > (12) 3 > (12) 0 > (12) 2 > (12) 1 > (12) 1 > (12) CC1=NN(C(=O)C1)c2ccccc2 $$$$ RDKit 2D 12 13 0 0 0 0 0 0 0 0999 V2000 1.8500 4.4700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5900 3.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3200 2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0600 1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0900 1.5300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3500 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6200 1.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3400 2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3200 2.4400 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 3.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0900 3.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 3.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 12 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 12 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 11 12 1 0 M END > (13) 178.62076 > (13) 1.87 > (13) 2.507;-0P;4.71 > (13) 5.026;-0R;4.71 > (13) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (13) 2.507 > (13) 29t05r70jU++A7E3b2saO3Vb.KFk6kKXG2Vqkk.w.n2.2;2048;115;256;95;1 > (13) Nc1ccnc2cc(Cl)ccc12 > (13) 0;0000 > (13) 2 > (13) 1 > (13) 3 > (13) 2 > (13) 2 > (13) 2 > (13) 0 > (13) 0 > (13) Nc1ccnc2cc(Cl)ccc12 $$$$ RDKit 2D 12 12 0 0 0 0 0 0 0 0999 V2000 -3.5200 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8000 2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8200 3.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1000 2.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1200 2.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5800 2.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2700 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2500 1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8100 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8400 3.2400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 12 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 M END > (14) 169.31036 > (14) 4.06 > (14) 4.099;-0P;4.71 > (14) 5.470;-0R;4.71 > (14) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (14) 4.099 > (14) ..U+4CEv0VDxcVBAF2KM0...1;2048;61;128;43;1 > (14) CCCCCCC1CCCCN1 > (14) 0;0000 > (14) 1 > (14) 1 > (14) 1 > (14) 1 > (14) 1 > (14) 1 > (14) 5 > (14) 5 > (14) CCCCCCC1CCCCN1 $$$$ RDKit 2D 16 18 0 0 0 0 0 0 0 0999 V2000 0.2100 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5100 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2400 3.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6900 3.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4100 2.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3900 3.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6600 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9500 4.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9800 4.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2700 5.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7000 4.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4200 5.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4000 5.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6600 4.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9300 3.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9600 3.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 16 2 0 3 4 1 0 4 9 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 16 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 M END > (15) 206.2438 > (15) 4.06 > (15) 3.843;-0P;4.71 > (15) 6.564;-0R;4.71 > (15) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (15) 3.843 > (15) 05JHA3+37k4dWPSE1U63CE..1;2048;55;128;47;1 > (15) O=Cc1c2ccccc2cc3ccccc13 > (15) 0;0000 > (15) 1 > (15) 0 > (15) 1 > (15) 1 > (15) 0 > (15) 3 > (15) 1 > (15) 1 > (15) 3.77 > (15) O=Cc1c2ccccc2cc3ccccc13 $$$$ RDKit 2D 8 8 0 0 0 0 0 0 0 0999 V2000 0.0600 1.5300 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.5400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8100 3.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7900 2.8900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4400 4.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5700 4.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8400 3.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7900 2.7200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 7 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 M END > (16) 177.9853 > (16) -1.19 > (16) -0.130;-59P;4.71 > (16) 3.072;-42R;4.71 > (16) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (16) -0.130 > (16) 0.1Fg2.+FU1xV72F.w.g0V.W3UdVRUmE0L83E1u0gEU.2;2048;84;256;78;1 > (16) BrN1C(=O)CCC1=O > (16) 0;0000 > (16) 2 > (16) 0 > (16) 4 > (16) 3 > (16) 0 > (16) 1 > (16) 0 > (16) 0 > (16) BrN1C(=O)CCC1=O $$$$ RDKit 2D 23 23 0 0 0 0 0 0 0 0999 V2000 -7.4700 2.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5900 3.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7100 2.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8300 3.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9500 2.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0700 3.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1900 2.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3100 3.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4300 2.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4500 3.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3300 2.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2100 3.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0900 2.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9700 3.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8500 2.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7300 3.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7300 4.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6000 4.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6000 5.5800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4700 4.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4600 3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5800 2.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5700 1.5300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 22 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 M END > (17) 319.53092 > (17) 7.67 > (17) 8.103;-51P;4.71 > (17) 10.167;-0R;4.71 > (17) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (17) 8.103 > (17) 00P050+EAZR5VJElG.dMuEI5BH1V6W5E6Abns.EF3FY.2;2048;106;256;91;1 > (17) CCCCCCCCCCCCCCCc1cc(O)ccc1N > (17) 1;0001 > (17) 2 > (17) 2 > (17) 2 > (17) 2 > (17) 3 > (17) 1 > (17) 14 > (17) 14 > (17) CCCCCCCCCCCCCCCc1cc(O)ccc1N $$$$ RDKit 2D 28 31 0 0 0 0 0 0 0 0999 V2000 -0.2600 4.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2300 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2500 3.2900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 4.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2500 5.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7600 5.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7800 5.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2800 5.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7700 4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2700 3.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7400 2.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2600 1.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2600 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7800 2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2800 3.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2700 4.1700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7700 5.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2500 5.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7500 6.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7700 6.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2800 5.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7800 5.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2900 4.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2600 4.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7800 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2800 2.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2800 2.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7800 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 9 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 15 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 1 16 1 0 16 17 1 0 17 22 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 28 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 M END > (18) 366.45948 > (18) 7.33 > (18) 6.484;-0P;4.71 > (18) 11.456;-0R;4.71 > (18) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (18) 6.484 > (18) 20D0A.GpRY5+WEEF06cUM2IZ3P+.EW3E62UHsbEB+HY.2;2048;99;256;80;1 > (18) C(COc1ccccc1c2ccccc2)Oc3ccccc3c4ccccc4 > (18) 1;0001 > (18) 2 > (18) 0 > (18) 2 > (18) 2 > (18) 0 > (18) 4 > (18) 7 > (18) 7 > (18) C(COc1ccccc1c2ccccc2)Oc3ccccc3c4ccccc4 $$$$ RDKit 2D 7 6 0 0 0 0 0 0 0 0999 V2000 2.6400 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7600 2.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8800 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8800 1.5300 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7600 2.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6400 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 M END > (19) 118.24316 > (19) 2.88 > (19) 2.958;-0P;4.71 > (19) 3.766;-0R;4.71 > (19) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (19) 2.958 > (19) FMO8.2EH4Fw.2;2048;29;64;22;1 > (19) CCCCSCC > (19) 0;0000 > (19) 1 > (19) 0 > (19) 1 > (19) 0 > (19) 0 > (19) 0 > (19) 4 > (19) 4 > (19) CCCCSCC $$$$ RDKit 2D 15 16 0 0 0 0 0 0 0 0999 V2000 3.1500 2.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1700 3.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9100 4.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4600 2.4500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4700 2.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2200 3.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 3.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4800 3.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4300 3.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6900 4.4700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1500 2.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8900 1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9200 1.5300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2100 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2200 1.9900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 15 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 14 2 0 8 9 1 0 9 10 1 0 9 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 M END > (20) 203.20048 > (20) 0.30 > (20) 1.539;-0P;4.71 > (20) 5.439;-0R;4.71 > (20) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (20) 1.539 > (20) 2PcG0kEEAo3+Z+Z.3A22C2Z0.G+EckLU.GZkeEKbVWJ.+A+R7.6e0.2Gb+q900.U3..I2CEG0j3BSU6W3Uxn5...1;2048;184;512;159;1 > (20) CC(=O)Nc1ccc2c(O)ccnc2n1 > (20) 0;0000 > (20) 4 > (20) 2 > (20) 5 > (20) 5 > (20) 2 > (20) 2 > (20) 1 > (20) 2 > (20) CC(=O)Nc1ccc2c(O)ccnc2n1 $$$$ RDKit 2D 13 14 0 0 0 0 0 0 0 0999 V2000 0.8700 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8800 2.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 3.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 4.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 4.5400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8700 4.5400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 4.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8800 4.5300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7500 4.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6200 4.5300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7500 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8700 2.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 13 2 0 2 3 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 2 0 7 13 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 M END > (21) 175.19008 > (21) 1.66 > (21) 1.883;-0P;4.71 > (21) 4.940;-0R;4.71 > (21) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (21) 1.883 > (21) I9fm5m2GCYY+ZVFRrYsUC3p0ZH1m60TdO4jnelyjBnY.2;2048;158;256;121;1 > (21) Cc1cc(O)nc2nc(N)ccc12 > (21) 0;0000 > (21) 4 > (21) 2 > (21) 4 > (21) 4 > (21) 3 > (21) 2 > (21) 0 > (21) 0 > (21) Cc1cc(O)nc2nc(N)ccc12 $$$$ RDKit 2D 17 18 0 0 0 0 0 0 0 0999 V2000 -3.8100 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3000 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2900 2.4100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7700 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2900 4.1700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2600 4.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 4.1600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2500 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2800 3.2900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7900 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 2.4100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2800 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2500 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2500 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7700 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 16 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 15 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 M END > (22) 233.22676 > (22) 1.94 > (22) 2.318;-0P;4.71 > (22) 6.056;-0R;4.71 > (22) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (22) 2.318 > (22) 3PcqCmFEAY3Fj1JET2A+CYb4.PVEA0L6e0ZpeEGa+U3+.g2xsVQe5E2G5+qO01.U3.WK2C.06f3dGs6u4Uwn4...1;2048;217;512;187;1 > (22) CCOC(=O)c1cnc2nc(N)ccc2c1O > (22) 0;0000 > (22) 6 > (22) 2 > (22) 6 > (22) 6 > (22) 3 > (22) 2 > (22) 2 > (22) 3 > (22) CCOC(=O)c1cnc2nc(N)ccc2c1O $$$$ RDKit 2D 15 16 0 0 0 0 0 0 0 0999 V2000 -3.5100 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7900 2.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0500 3.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3400 3.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3700 3.6700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1100 2.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1300 2.4200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5900 3.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5700 2.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8100 1.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7900 1.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5100 2.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2500 3.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2800 3.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8300 1.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 15 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 14 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 6 15 1 0 M END > (23) 196.25176 > (23) 2.56 > (23) 2.401;-0P;4.71 > (23) 6.108;-0R;4.71 > (23) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (23) 2.401 > (23) q9c15u35wlY5Y+MYbAscC3B53GNq8GKVM2a1XpKi2lY.2;2048;140;256;112;1 > (23) Cc1ccnc(N=Cc2ccccc2)c1 > (23) 0;0000 > (23) 2 > (23) 0 > (23) 2 > (23) 2 > (23) 0 > (23) 2 > (23) 2 > (23) 2 > (23) Cc1ccnc(N=Cc2ccccc2)c1 $$$$ RDKit 2D 11 11 0 0 0 0 0 0 0 0999 V2000 1.8200 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3200 2.4100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 2.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4400 1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8100 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1900 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6800 4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6800 4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1900 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7000 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6900 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 11 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 M CHG 1 2 1 M END > (24) 150.24378 > (24) -2.47 > (24) -2.438;-57P;4.71 > (24) 5.001;-0R;4.71 > (24) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (24) -2.438 > (24) 09I9A4+W8s0VXNS.128+CE..1;2048;54;128;44;1 > (24) C[N+](C)(C)Cc1ccccc1 > (24) 0;0000 > (24) 0 > (24) 0 > (24) 1 > (24) 1 > (24) 0 > (24) 1 > (24) 2 > (24) 2 > (24) C[N+](C)(C)Cc1ccccc1 $$$$ RDKit 2D 12 12 0 0 0 0 0 0 0 0999 V2000 1.8200 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3200 2.4100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 2.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4400 1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8100 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3400 4.1700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1900 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6800 4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6800 4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1900 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7000 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6900 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 5 7 1 0 7 12 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 M CHG 1 2 1 M END > (25) 164.2273 > (25) -3.49 > (25) 2.370;-59P;4.71 > (25) 5.037;-0R;4.71 > (25) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (25) 2.370 > (25) 0DJPA4+a8s4dnPSE5Y8+SE..1;2048;72;128;56;1 > (25) C[N+](C)(C)C(=O)c1ccccc1 > (25) 0;0000 > (25) 1 > (25) 0 > (25) 2 > (25) 2 > (25) 0 > (25) 1 > (25) 1 > (25) 2 > (25) C[N+](C)(C)C(=O)c1ccccc1 $$$$ RDKit 2D 22 24 0 0 0 0 0 0 0 0999 V2000 0.2000 1.5300 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.4600 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2600 3.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9800 3.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6700 4.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6500 4.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9200 3.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2100 2.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2400 2.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9800 4.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2200 3.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2000 3.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9200 3.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6600 4.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 5.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2600 5.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4700 5.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2100 6.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7700 7.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4900 6.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2300 5.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 10 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 4 11 1 0 11 16 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 4 17 1 0 17 22 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (26) 398.28636 > (26) 7.07 > (26) 6.818;-0P;4.71 > (26) 10.409;-0R;4.71 > (26) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (26) 6.818 > (26) G0LXA4786lHZWQTWv+gdCk..1;2048;78;128;57;1 > (26) ICCC(c1ccccc1)(c2ccccc2)c3ccccc3 > (26) 1;0001 > (26) 0 > (26) 0 > (26) 1 > (26) 0 > (26) 0 > (26) 3 > (26) 5 > (26) 5 > (26) ICCC(c1ccccc1)(c2ccccc2)c3ccccc3 $$$$ RDKit 2D 14 14 0 0 0 0 0 0 0 0999 V2000 -2.9000 3.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8900 3.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3800 4.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3700 4.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3600 5.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1100 3.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9900 3.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8800 3.4100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3900 4.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8700 2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9000 3.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3900 2.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3900 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3900 2.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 14 2 0 2 3 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 8 11 1 0 6 12 2 0 12 13 1 0 12 14 1 0 M CHG 1 8 1 M END > (27) 192.32442 > (27) -0.83 > (27) -1.041;-57P;4.71 > (27) 6.393;-0R;4.71 > (27) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (27) -1.041 > (27) 09I9A5+W8s0lXNS6X28FCE..1;2048;63;128;49;1 > (27) Cc1cc(C)c(C[N+](C)(C)C)c(C)c1 > (27) 0;0000 > (27) 0 > (27) 0 > (27) 1 > (27) 1 > (27) 0 > (27) 1 > (27) 2 > (27) 2 > (27) Cc1cc(C)c(C[N+](C)(C)C)c(C)c1 $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 -2.3100 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3300 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6000 3.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5800 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3000 3.0200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8400 4.7300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3400 2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3400 2.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3300 2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6000 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8800 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0900 3.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5800 3.5400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8400 4.5200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 2.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 2 8 1 0 8 13 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 11 14 1 0 14 15 2 0 14 16 1 0 M CHG 2 14 1 16 -1 M END > (28) 225.20108 > (28) -1.18 > (28) 0.765;-57P;4.71 > (28) 5.497;-0R;4.71 > (28) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (28) 0.765 > (28) U4BaD0V7AcF3VJIl5GhsS7VzAGFX6W4EMhbXpkOmQRY.2;2048;134;256;111;1 > (28) CC(O)(CC(=O)O)c1ccc(cc1)[N+](=O)[O-] > (28) 0;0000 > (28) 4 > (28) 2 > (28) 6 > (28) 6 > (28) 2 > (28) 1 > (28) 4 > (28) 4 > (28) CC(O)(CC(=O)O)c1ccc(cc1)[N+](=O)[O-] $$$$ RDKit 2D 16 17 0 0 0 0 0 0 0 0999 V2000 -3.4900 1.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6200 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7600 1.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8800 2.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8800 3.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7500 3.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6200 3.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8800 3.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8600 2.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7400 1.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4900 1.5300 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 3.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 7 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 5 8 1 0 8 9 2 0 8 10 1 0 10 16 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 M END > (29) 230.69344 > (29) 4.34 > (29) 4.468;-0P;4.71 > (29) 6.655;-0R;4.71 > (29) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (29) 4.468 > (29) E4LHh2dC6o5ffOTMXVgfCk..1;2048;82;128;63;1 > (29) Cc1ccc(cc1)C(=O)c2ccc(Cl)cc2 > (29) 0;0000 > (29) 1 > (29) 0 > (29) 2 > (29) 1 > (29) 0 > (29) 2 > (29) 2 > (29) 2 > (29) Cc1ccc(cc1)C(=O)c2ccc(Cl)cc2 $$$$ RDKit 2D 10 10 0 0 0 0 0 0 0 0999 V2000 -2.8000 2.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8200 2.7200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1200 2.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5700 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5500 1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8200 2.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 3.0400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1100 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1400 3.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 10 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 9 2 0 9 10 1 0 M END > (30) 137.13812 > (30) 1.39 > (30) 1.098;-0P;4.71 > (30) 3.954;-0R;4.71 > (30) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (30) 1.098 > (30) 2GLLB4Fwso.VmRSqL6AfDE..1;2048;73;128;61;1 > (30) ON=Cc1ccc(O)cc1 > (30) 0;0000 > (30) 3 > (30) 2 > (30) 3 > (30) 3 > (30) 2 > (30) 1 > (30) 1 > (30) 1 > (30) ON=Cc1ccc(O)cc1 $$$$ RDKit 2D 10 10 0 0 0 0 0 0 0 0999 V2000 -2.0200 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0100 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5100 4.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 4.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0100 5.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0200 3.2800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4900 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9900 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5200 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 10 2 0 2 3 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 1 0 6 8 2 0 8 9 1 0 8 10 1 0 M END > (31) 135.20896 > (31) 2.72 > (31) 2.312;-0P;4.71 > (31) 4.449;-0R;4.71 > (31) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (31) 2.312 > (31) .0S1D4+UAs.UXPS.X.c+SE..1;2048;52;128;43;1 > (31) Cc1cc(C)c(N)c(C)c1 > (31) 0;0000 > (31) 1 > (31) 1 > (31) 1 > (31) 1 > (31) 2 > (31) 1 > (31) 0 > (31) 0 > (31) Cc1cc(C)c(N)c(C)c1 $$$$ RDKit 2D 18 19 0 0 0 0 0 0 0 0999 V2000 -3.9300 2.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0600 3.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2000 2.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3300 3.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3200 4.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1800 4.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0600 4.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4400 4.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4400 5.6100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4400 4.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4100 3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2900 2.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1700 3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1800 4.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3200 4.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0600 2.5400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0500 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9300 3.0400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 7 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 5 8 1 0 8 9 2 0 8 10 1 0 10 15 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 13 16 1 0 16 17 2 0 16 18 1 0 M CHG 2 16 1 18 -1 M END > (32) 241.24628 > (32) 1.31 > (32) 3.584;-57P;4.71 > (32) 6.775;-0R;4.71 > (32) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (32) 3.584 > (32) E4DG5.+QAU53V1IE10c.Sc+D2OHe604EeZafXUMfOFg.2;2048;112;256;93;1 > (32) Cc1ccc(cc1)C(=O)c2ccc(cc2)[N+](=O)[O-] > (32) 0;0000 > (32) 3 > (32) 0 > (32) 4 > (32) 4 > (32) 0 > (32) 2 > (32) 3 > (32) 3 > (32) Cc1ccc(cc1)C(=O)c2ccc(cc2)[N+](=O)[O-] $$$$ RDKit 2D 15 16 0 0 0 0 0 0 0 0999 V2000 -1.2400 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2500 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9900 3.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7000 4.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4100 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3900 4.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6600 3.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9600 2.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7300 2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4100 2.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3900 2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6600 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9600 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9900 3.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 9 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 2 10 1 0 10 15 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 M END > (33) 198.26456 > (33) 3.16 > (33) 2.851;-0P;4.71 > (33) 6.280;-0R;4.71 > (33) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (33) 2.851 > (33) G1znA4796l1VWQSH5.gdCk..1;2048;75;128;57;1 > (33) CC(O)(c1ccccc1)c2ccccc2 > (33) 0;0000 > (33) 1 > (33) 1 > (33) 1 > (33) 1 > (33) 1 > (33) 2 > (33) 2 > (33) 2 > (33) CC(O)(c1ccccc1)c2ccccc2 $$$$ RDKit 2D 12 12 0 0 0 0 0 0 0 0999 V2000 -3.0700 2.5700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1800 3.0800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3000 2.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4300 3.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4300 4.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4400 4.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3200 4.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3000 3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4300 2.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1800 2.5400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1700 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0700 3.0400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 9 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 10 12 1 0 M CHG 2 10 1 12 -1 M END > (34) 166.13632 > (34) -0.52 > (34) 1.928;-57P;4.71 > (34) 4.412;-0R;4.71 > (34) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (34) 1.928 > (34) 2aB0b.FAxkU3UFEG01c8S6+D3GFU604.6ZanVZGUNFo.2;2048;101;256;87;1 > (34) ON=Cc1cccc(c1)[N+](=O)[O-] > (34) 0;0000 > (34) 4 > (34) 1 > (34) 5 > (34) 5 > (34) 1 > (34) 1 > (34) 2 > (34) 2 > (34) ON=Cc1cccc(c1)[N+](=O)[O-] $$$$ RDKit 2D 15 16 0 0 0 0 0 0 0 0999 V2000 1.0100 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4600 3.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1900 4.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2100 4.4500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 3.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4700 3.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1800 3.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1600 3.5300 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.9100 2.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9300 2.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2100 2.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4400 2.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7000 1.9600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1600 3.6700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 12 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 12 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 11 12 1 0 3 13 1 0 13 14 2 0 13 15 1 0 M CHG 2 13 1 15 -1 M END > (35) 224.60308 > (35) -0.08 > (35) 3.082;-57P;4.71 > (35) 5.421;-0R;4.71 > (35) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (35) 3.082 > (35) 39s04l.Q5U+.M7..32E2Q6h0YKNM6UL.M+Votk.oGmAEEw0RMY6e..Kk5+S69W6cJ2oI20.+.8j8GG6G.0o+2...1;2048;172;512;155;1 > (35) Oc1c(cnc2cc(Cl)ccc12)[N+](=O)[O-] > (35) 0;0000 > (35) 4 > (35) 1 > (35) 6 > (35) 5 > (35) 1 > (35) 2 > (35) 1 > (35) 1 > (35) Oc1c(cnc2cc(Cl)ccc12)[N+](=O)[O-] $$$$ RDKit 2D 13 14 0 0 0 0 0 0 0 0999 V2000 -2.3300 3.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3500 2.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0800 1.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0900 1.5300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6300 2.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6200 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3300 2.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0600 3.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0400 3.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7900 4.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3400 3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6300 3.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8900 4.4500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 12 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 11 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 1 0 12 13 1 0 M END > (36) 191.65984 > (36) 3.88 > (36) 3.824;-0P;4.71 > (36) 5.585;-0R;4.71 > (36) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (36) 3.824 > (36) 29s04rd0DV++g6EJr2Ma8JV3.GFG2mKXO2bLqkIw.nY.2;2048;126;256;101;1 > (36) Cc1cnc2cccc(C)c2c1Cl > (36) 0;0000 > (36) 1 > (36) 0 > (36) 2 > (36) 1 > (36) 0 > (36) 2 > (36) 0 > (36) 0 > (36) Cc1cnc2cccc(C)c2c1Cl $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 -1.2100 5.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1900 5.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3100 5.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8200 5.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3100 6.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5700 4.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4600 4.0400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3400 4.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8400 5.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3500 4.5700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5800 3.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4700 3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4800 2.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6100 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2800 2.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2800 3.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3400 5.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8300 4.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8400 4.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3500 5.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8500 5.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8400 5.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 6 11 1 0 11 16 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 3 17 1 0 17 22 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (37) 297.39716 > (37) 5.18 > (37) 4.937;-0P;4.71 > (37) 9.004;-0R;4.71 > (37) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (37) 4.937 > (37) 5mhrC07FdVFLWJLrq.AcCc0BCm+WAWgE6Mz5klOGYFY.2;2048;139;256;110;1 > (37) CCC(CC)(C(OC(=O)N)c1ccccc1)c2ccccc2 > (37) 0;0000 > (37) 2 > (37) 1 > (37) 3 > (37) 3 > (37) 2 > (37) 2 > (37) 6 > (37) 7 > (37) CCC(CC)(C(OC(=O)N)c1ccccc1)c2ccccc2 $$$$ RDKit 2D 19 20 0 0 0 0 0 0 0 0999 V2000 0.5900 1.9900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1300 2.7100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1300 3.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5900 4.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5700 4.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2600 4.8300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2400 4.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5100 3.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8000 2.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8300 3.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1100 3.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3700 4.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6300 5.9100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8300 3.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5400 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2600 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2400 1.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5100 2.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 3.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 10 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 3 11 1 0 11 12 1 0 12 13 3 0 11 14 1 0 14 19 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 M END > (38) 250.30004 > (38) 3.57 > (38) 2.989;-42P;4.71 > (38) 7.565;-0R;4.71 > (38) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (38) 2.989 > (38) 0C304bF6gkF5YpFpK.gM8E.ZAHFY6m2E96bHkUOs2HY.2;2048;110;256;93;1 > (38) ON=C(Cc1ccccc1)C(C#N)c2ccccc2 > (38) 0;0000 > (38) 3 > (38) 1 > (38) 3 > (38) 3 > (38) 1 > (38) 2 > (38) 4 > (38) 4 > (38) ON=C(Cc1ccccc1)C(C#N)c2ccccc2 $$$$ RDKit 2D 15 16 0 0 0 0 0 0 0 0999 V2000 -0.1000 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3600 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3600 3.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3400 2.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5800 1.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5600 1.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2800 2.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0200 3.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0500 3.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3400 2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5800 3.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5600 3.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2800 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0200 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0500 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 9 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 2 10 1 0 10 15 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 M END > (39) 198.26456 > (39) 3.20 > (39) 2.981;-0P;4.71 > (39) 6.280;-0R;4.71 > (39) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (39) 2.981 > (39) .0xnA47ndl+VWRTLbUAVCE..1;2048;73;128;57;1 > (39) OC(Cc1ccccc1)c2ccccc2 > (39) 0;0000 > (39) 1 > (39) 1 > (39) 1 > (39) 1 > (39) 1 > (39) 2 > (39) 3 > (39) 3 > (39) OC(Cc1ccccc1)c2ccccc2 $$$$ RDKit 2D 17 18 0 0 0 0 0 0 0 0999 V2000 -4.3800 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4900 1.5900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6200 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7600 1.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8800 2.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8800 3.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8800 3.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8600 2.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7400 1.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4900 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3800 2.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 3.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7500 3.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6200 3.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 17 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 15 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 11 14 1 0 14 15 2 0 6 16 2 0 16 17 1 0 M END > (40) 228.29084 > (40) 4.18 > (40) 4.047;-0P;4.71 > (40) 6.897;-0R;4.71 > (40) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (40) 4.047 > (40) EGLLA2NN6o1VmwTk1.gdDk..1;2048;73;128;56;1 > (40) COc1ccc(Cc2ccc(OC)cc2)cc1 > (40) 0;0000 > (40) 2 > (40) 0 > (40) 2 > (40) 2 > (40) 0 > (40) 2 > (40) 4 > (40) 4 > (40) COc1ccc(Cc2ccc(OC)cc2)cc1 $$$$ RDKit 2D 17 18 0 0 0 0 0 0 0 0999 V2000 1.4900 1.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5100 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2100 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2500 3.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7300 3.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9700 4.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9500 4.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6700 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4100 3.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4400 2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9800 3.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7200 4.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4400 5.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4100 5.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6700 4.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9500 3.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2100 2.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 10 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 4 11 1 0 11 16 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 M END > (41) 225.3336 > (41) 3.93 > (41) 3.773;-0P;4.71 > (41) 7.424;-0R;4.71 > (41) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (41) 3.773 > (41) G9K9A59e8u1XXNS.12itDk..1;2048;75;128;60;1 > (41) CN(C)C(c1ccccc1)c2ccccc2C > (41) 0;0000 > (41) 1 > (41) 0 > (41) 1 > (41) 1 > (41) 0 > (41) 2 > (41) 3 > (41) 3 > (41) CN(C)C(c1ccccc1)c2ccccc2C $$$$ RDKit 2D 15 15 0 0 0 0 0 0 0 0999 V2000 -0.8900 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0100 2.0300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0100 3.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8800 3.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8800 4.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7500 5.0500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7500 6.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6300 4.5400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0100 6.0500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8800 4.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8700 3.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 5.0300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 6.0400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6300 4.5100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 12 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 8 1 0 5 9 1 0 9 10 1 0 9 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 13 15 1 0 M CHG 4 6 1 8 -1 13 1 15 -1 M END > (42) 213.1498 > (42) -3.61 > (42) 1.812;-57P;4.71 > (42) 4.897;-0R;4.71 > (42) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (42) 1.812 > (42) .4DGLUkNAY.3c+EEG0c.QB3j3HFV6+5G.ZUatkEVEFY.2;2048;106;256;84;1 > (42) COc1cc([N+](=O)[O-])c(N)c(c1)[N+](=O)[O-] > (42) 0;0000 > (42) 6 > (42) 1 > (42) 8 > (42) 8 > (42) 2 > (42) 1 > (42) 3 > (42) 3 > (42) COc1cc([N+](=O)[O-])c(N)c(c1)[N+](=O)[O-] $$$$ RDKit 2D 15 16 0 0 0 0 0 0 0 0999 V2000 0.2000 1.5300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5200 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2600 3.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9800 3.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6900 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4100 5.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3900 5.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6600 4.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9500 3.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7200 3.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4100 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3900 3.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6600 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9500 4.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9800 4.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 9 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 3 10 1 0 10 15 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 M END > (43) 196.25176 > (43) 3.31 > (43) 2.790;-0P;4.71 > (43) 6.528;-0R;4.71 > (43) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (43) 2.790 > (43) m0K5A47gwm1VWtS.L9idCk..1;2048;70;128;59;1 > (43) NN=C(c1ccccc1)c2ccccc2 > (43) 0;0000 > (43) 2 > (43) 1 > (43) 2 > (43) 2 > (43) 2 > (43) 2 > (43) 2 > (43) 2 > (43) 2.79 > (43) NN=C(c1ccccc1)c2ccccc2 $$$$ RDKit 2D 11 11 0 0 0 0 0 0 0 0999 V2000 -3.1600 2.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4400 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4600 2.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7700 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2100 1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4800 2.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4600 3.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1800 2.3100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1600 2.5700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2300 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2000 3.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 11 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 6 10 2 0 10 11 1 0 M END > (44) 151.165 > (44) 1.95 > (44) 1.803;-0P;4.71 > (44) 4.418;-0R;4.71 > (44) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (44) 1.803 > (44) 2OLLB4Fxso.VmRTqL6AfDE..1;2048;82;128;64;1 > (44) COc1ccc(C=NO)cc1 > (44) 0;0000 > (44) 3 > (44) 1 > (44) 3 > (44) 3 > (44) 1 > (44) 1 > (44) 2 > (44) 2 > (44) COc1ccc(C=NO)cc1 $$$$ RDKit 2D 27 30 0 0 0 0 0 0 0 0999 V2000 0.0000 4.1900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7300 4.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7100 4.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9500 3.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9200 3.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6400 4.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3800 5.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4100 5.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4600 5.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 6.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6700 7.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9600 7.8300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 7.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2600 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9800 4.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7000 5.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9600 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9200 3.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6400 4.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3800 5.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3900 5.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2500 3.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9800 2.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7200 1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7400 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0100 2.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2800 3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 2 9 1 0 9 14 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 1 15 1 0 15 16 1 0 16 21 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 15 22 1 0 22 27 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 M END > (45) 347.45948 > (45) 7.12 > (45) 5.932;-41P;4.71 > (45) 11.493;-0R;4.71 > (45) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (45) 5.932 > (45) I1004.+Aws1+l+M.0U668c.3BO1e6Wi.cEa1U7G7eJg.2;2048;90;256;79;1 > (45) N(=C(c1ccccc1)c2ccccc2)C(c3ccccc3)c4ccccc4 > (45) 1;0001 > (45) 1 > (45) 0 > (45) 1 > (45) 1 > (45) 0 > (45) 4 > (45) 5 > (45) 5 > (45) N(=C(c1ccccc1)c2ccccc2)C(c3ccccc3)c4ccccc4 $$$$ RDKit 2D 20 22 0 0 0 0 0 0 0 0999 V2000 -0.3500 5.1800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3700 4.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3500 4.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0400 3.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0200 4.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2900 5.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5800 5.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6100 5.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0900 3.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9000 3.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1600 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4400 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5400 1.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8100 2.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3400 4.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6000 3.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5700 3.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2900 4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0200 5.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0400 5.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 2 9 1 0 9 14 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 1 15 1 0 15 20 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (46) 257.33484 > (46) 5.58 > (46) 5.105;-40P;4.71 > (46) 8.366;-0R;4.71 > (46) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (46) 5.105 > (46) K0815.FAwl11U+EU0.c6OU.53G+q8G4U6.aXU+G78Fg.2;2048;92;256;77;1 > (46) N(=C(c1ccccc1)c2ccccc2)c3ccccc3 > (46) 1;0001 > (46) 1 > (46) 0 > (46) 1 > (46) 1 > (46) 0 > (46) 3 > (46) 3 > (46) 3 > (46) N(=C(c1ccccc1)c2ccccc2)c3ccccc3 $$$$ RDKit 2D 18 20 0 0 0 0 0 0 0 0999 V2000 0.8100 4.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0900 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8800 4.4600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6000 3.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5800 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3000 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0300 2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0400 2.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3000 2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3400 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0800 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3800 3.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3600 2.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6000 2.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5800 1.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 2.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0400 3.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0700 3.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 12 2 0 2 3 1 0 3 4 2 0 4 9 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 1 0 13 18 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (47) 235.28536 > (47) 3.97 > (47) 3.903;-0P;4.71 > (47) 7.294;-0R;4.71 > (47) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (47) 3.903 > (47) 29j0Kr9GTo4Fa.kJbAIYT+p5bPFEGnTVOCbHcpIh7ng.2;2048;169;256;124;1 > (47) Cc1nc2ccccc2c(O)c1c3ccccc3 > (47) 0;0000 > (47) 2 > (47) 1 > (47) 2 > (47) 2 > (47) 1 > (47) 3 > (47) 1 > (47) 1 > (47) Cc1nc2ccccc2c(O)c1c3ccccc3 $$$$ RDKit 2D 19 20 0 0 0 0 0 0 0 0999 V2000 -3.5100 4.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6300 4.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7500 4.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8700 4.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.5600 0.0000 Cu 0 0 0 0 0 0 0 0 0 0 0 0 0.0100 5.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8600 6.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8500 7.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7300 7.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7400 5.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0100 3.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8600 3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8500 2.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7300 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7400 3.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 4.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8800 5.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6300 5.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5100 4.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 10 1 0 3 4 2 0 4 5 1 0 5 17 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 7 10 1 0 5 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 12 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 M CHG 4 4 1 6 1 11 1 17 1 M END > (48) 319.88816 > (48) 5.25 > (48) 2.528;-59P;4.71 > (48) 6.991;-61R;4.71 > (48) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (48) 2.528 > (48) pU1lbTcG+VBZdYJGnu9NLU..1;2048;80;128;61;1 > (48) CCC1=[O+][Cu]2([O+]=C(CC)C1)[O+]=C(CC)CC(=[O+]2)CC > (48) 0;0000 > (48) 0 > (48) 0 > (48) 5 > (48) 4 > (48) 0 > (48) 2 > (48) 4 > (48) 4 > (48) CCC1=[O+][Cu]2([O+]=C(CC)C1)[O+]=C(CC)CC(=[O+]2)CC $$$$ RDKit 2D 17 18 0 0 0 0 0 0 0 0999 V2000 -0.8100 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0900 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8900 1.9800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3600 3.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3600 3.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3400 3.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5800 2.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5600 2.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2800 3.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0200 4.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0500 4.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3400 3.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5800 4.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5600 4.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2800 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0200 3.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0500 2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 11 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 4 12 1 0 12 17 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 M END > (49) 226.27496 > (49) 3.55 > (49) 3.291;-0P;4.71 > (49) 6.780;-0R;4.71 > (49) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (49) 3.291 > (49) .W7XA0d+dcF3XJJrWG6M8+U3Am+.AW2E6Mb1w.OG6JY.2;2048;92;256;86;1 > (49) OC(=O)C(Cc1ccccc1)c2ccccc2 > (49) 0;0000 > (49) 1 > (49) 1 > (49) 2 > (49) 2 > (49) 1 > (49) 2 > (49) 4 > (49) 4 > (49) OC(=O)C(Cc1ccccc1)c2ccccc2 $$$$ RDKit 2D 10 10 0 0 0 0 0 0 0 0999 V2000 -2.3100 3.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5900 2.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6100 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3500 4.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 4.4800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3300 3.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 4.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0600 2.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0800 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1900 1.5300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 9 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 9 1 0 9 10 1 0 M END > (50) 136.19676 > (50) 1.47 > (50) 1.795;-0P;4.71 > (50) 4.238;-0R;4.71 > (50) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (50) 1.795 > (50) 2fe05m.GgY++Y3E2b2MUO++WeKFUOWTHMAb1aoIg.lY.2;2048;110;256;93;1 > (50) CCc1cnc(C)cc1N > (50) 0;0000 > (50) 2 > (50) 1 > (50) 2 > (50) 2 > (50) 2 > (50) 1 > (50) 1 > (50) 1 > (50) CCc1cnc(C)cc1N $$$$ RDKit 2D 24 27 0 0 0 0 0 0 0 0999 V2000 0.8100 7.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0900 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8800 6.8600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6000 6.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5800 6.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3000 5.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0300 4.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0400 4.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3000 5.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3400 4.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0800 3.9300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8000 3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7500 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4700 2.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2100 1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2500 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5400 2.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3800 5.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3600 5.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6000 4.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5800 4.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 4.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0400 5.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0700 6.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 18 2 0 2 3 1 0 3 4 2 0 4 9 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 17 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 10 18 1 0 18 19 1 0 19 24 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (51) 311.38312 > (51) 5.67 > (51) 5.654;-0P;4.71 > (51) 9.805;-0R;4.71 > (51) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (51) 5.654 > (51) A9U12t1IT60EU.E.32E2SEp.WGHE0eJUMgVFcFmU3m4E.w+RMYTfEs2M1+K6UG+YJ.SIg27+Ae36SM80FGoZCk..1;2048;200;512;172;1 > (51) Cc1nc2ccccc2c(Oc3ccccc3)c1c4ccccc4 > (51) 1;0001 > (51) 2 > (51) 0 > (51) 2 > (51) 2 > (51) 0 > (51) 4 > (51) 3 > (51) 3 > (51) Cc1nc2ccccc2c(Oc3ccccc3)c1c4ccccc4 $$$$ RDKit 2D 22 24 0 0 0 0 0 0 0 0999 V2000 0.1600 1.5300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1000 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3600 3.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3600 4.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3400 3.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5800 2.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5600 2.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2800 3.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0200 4.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0500 4.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0900 5.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8100 5.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5500 6.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4200 7.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1400 6.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8800 5.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3400 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5800 4.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5600 4.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2800 4.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0200 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0500 3.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 1 0 4 5 1 0 5 10 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 4 11 1 0 11 16 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 3 17 1 0 17 22 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (52) 283.37272 > (52) 4.81 > (52) 4.879;-0P;4.71 > (52) 9.116;-0R;4.71 > (52) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (52) 4.879 > (52) E04140B6dkH3YJEhW.668UU3An+a6W2E66b1s.Mt8Fg.2;2048;93;256;82;1 > (52) N#CC(C(c1ccccc1)c2ccccc2)c3ccccc3 > (52) 0;0000 > (52) 1 > (52) 0 > (52) 1 > (52) 1 > (52) 0 > (52) 3 > (52) 4 > (52) 4 > (52) N#CC(C(c1ccccc1)c2ccccc2)c3ccccc3 $$$$ RDKit 2D 7 6 0 0 0 0 0 0 0 0999 V2000 -0.3900 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1300 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8500 2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8300 3.0300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8500 3.2300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8300 2.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5800 4.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 3 0 2 5 1 0 5 6 1 0 5 7 1 0 M END > (53) 98.14788 > (53) -0.02 > (53) -0.125;-0P;4.71 > (53) 2.879;-0R;4.71 > (53) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (53) -0.125 > (53) FO2N44HmWlc.2;2048;30;64;26;1 > (53) CC(C#N)N(C)C > (53) 0;0000 > (53) 2 > (53) 0 > (53) 2 > (53) 2 > (53) 0 > (53) 0 > (53) 1 > (53) 1 > (53) CC(C#N)N(C)C $$$$ RDKit 2D 13 14 0 0 0 0 0 0 0 0999 V2000 2.6300 3.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 3.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9200 4.5800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6800 3.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0900 3.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9400 3.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9100 3.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6300 2.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3700 1.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3800 1.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6900 2.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3100 2.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8800 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 12 1 0 4 5 1 0 5 6 1 0 6 11 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 M END > (54) 174.1992 > (54) 0.97 > (54) 0.973;-0P;4.71 > (54) 4.902;-0R;4.71 > (54) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (54) 0.973 > (54) 04VK49Z26kJblKJqGk66OlVBAmZEYq2Ie6b5o.QHJFY.2;2048;127;256;102;1 > (54) CC(=O)C1Cc2ccccc2C1=O > (54) 0;0000 > (54) 2 > (54) 0 > (54) 2 > (54) 2 > (54) 0 > (54) 2 > (54) 1 > (54) 1 > (54) CC(=O)C1Cc2ccccc2C1=O $$$$ RDKit 2D 16 17 0 0 0 0 0 0 0 0999 V2000 -0.1300 2.7100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1300 3.6900 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1100 3.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8300 3.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5400 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2600 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2400 1.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5100 2.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 3.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5900 4.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5700 4.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2600 4.8300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2400 4.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5100 3.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8000 2.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8300 3.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 9 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 2 10 1 0 10 11 1 0 11 16 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 M END > (55) 230.33056 > (55) 2.19 > (55) 2.058;-42P;4.71 > (55) 6.967;-0R;4.71 > (55) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (55) 2.058 > (55) .8LvA3FEMn3VWySlX0g+ik..1;2048;75;128;56;1 > (55) O=S(Cc1ccccc1)Cc2ccccc2 > (55) 0;0000 > (55) 1 > (55) 0 > (55) 2 > (55) 1 > (55) 0 > (55) 2 > (55) 4 > (55) 4 > (55) 1.99 > (55) O=S(Cc1ccccc1)Cc2ccccc2 $$$$ RDKit 2D 18 19 0 0 0 0 0 0 0 0999 V2000 -1.0100 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4700 3.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1800 4.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9000 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8800 4.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1500 3.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4400 2.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2300 2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4900 1.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0400 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3100 4.7300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2100 3.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9000 2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8800 2.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1500 3.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4400 4.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4700 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 2 9 1 0 9 10 1 0 9 11 1 0 11 12 3 0 9 13 1 0 13 18 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (56) 235.32872 > (56) 4.56 > (56) 4.239;-0P;4.71 > (56) 7.533;-0R;4.71 > (56) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (56) 4.239 > (56) .0InC4RWdlFZaRThXXcNCk..1;2048;83;128;61;1 > (56) CC(c1ccccc1)C(C)(C#N)c2ccccc2 > (56) 0;0000 > (56) 1 > (56) 0 > (56) 1 > (56) 1 > (56) 0 > (56) 2 > (56) 3 > (56) 3 > (56) CC(c1ccccc1)C(C)(C#N)c2ccccc2 $$$$ RDKit 2D 12 13 0 0 0 0 0 0 0 0999 V2000 -0.1700 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1000 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 2.7700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3300 3.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6100 4.4500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3700 4.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0800 4.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0500 4.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3100 3.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5900 2.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6200 3.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 12 2 0 2 3 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 2 0 7 12 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 M END > (57) 164.20716 > (57) 2.72 > (57) 2.380;-0P;4.71 > (57) 4.561;-0R;4.71 > (57) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (57) 2.380 > (57) C5182U2.g.+2c2k6p2N68IZd6GlXG0IR8AW1lUuY3XY.146lMk.mG0Yh+1sB0WWcB74I.360A+Blm2c23FkVC...1;2048;194;512;166;1 > (57) Cc1nc(O)nc2CCCCc12 > (57) 0;0000 > (57) 3 > (57) 1 > (57) 3 > (57) 3 > (57) 1 > (57) 2 > (57) 0 > (57) 0 > (57) Cc1nc(O)nc2CCCCc12 $$$$ RDKit 2D 27 30 0 0 0 0 0 0 0 0999 V2000 -0.2600 5.0300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 5.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 6.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6200 6.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6300 7.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7600 8.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1100 7.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1200 6.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7700 5.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2600 4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2700 4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7800 5.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2800 5.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2700 5.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7700 4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2600 5.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2700 5.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7800 4.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2800 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2800 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2600 3.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7600 2.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2600 1.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7400 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2500 2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 2 9 1 0 9 14 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 1 15 1 0 15 16 1 0 16 21 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 15 22 1 0 22 27 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 M END > (58) 349.47536 > (58) 6.51 > (58) 5.364;-0P;4.71 > (58) 11.518;-0R;4.71 > (58) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (58) 5.364 > (58) G9K1A47e8s1VXNS.92yhCk..1;2048;72;128;56;1 > (58) N(C(c1ccccc1)c2ccccc2)C(c3ccccc3)c4ccccc4 > (58) 1;0001 > (58) 1 > (58) 1 > (58) 1 > (58) 1 > (58) 1 > (58) 4 > (58) 6 > (58) 6 > (58) N(C(c1ccccc1)c2ccccc2)C(c3ccccc3)c4ccccc4 $$$$ RDKit 2D 17 19 0 0 0 0 0 0 0 0999 V2000 3.0200 4.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 5.0200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 5.0200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 4.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0100 4.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 5.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5100 5.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0200 4.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5200 3.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5100 3.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 3.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5100 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5300 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0500 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5400 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 17 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 11 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 5 12 2 0 12 17 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 M END > (59) 222.24628 > (59) 3.15 > (59) 3.304;-0P;4.71 > (59) 6.619;-0R;4.71 > (59) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (59) 3.304 > (59) 31XzJm1Ess0+DUkJZA7Ys1zDrP+QGmpVn3dPsLMhNrg.2;2048;157;256;125;1 > (59) Oc1nnc(c2ccccc2)c3ccccc13 > (59) 0;0000 > (59) 3 > (59) 1 > (59) 3 > (59) 3 > (59) 1 > (59) 3 > (59) 1 > (59) 1 > (59) Oc1nnc(c2ccccc2)c3ccccc13 $$$$ RDKit 2D 12 12 0 0 0 0 0 0 0 0999 V2000 -1.5900 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6100 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3400 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3400 3.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0800 4.2100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3200 3.4900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3800 2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 2.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0500 2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3200 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6100 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6300 3.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 2 7 1 0 7 12 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 M END > (60) 163.21936 > (60) 1.42 > (60) 1.162;-0P;4.71 > (60) 4.948;-0R;4.71 > (60) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (60) 1.162 > (60) 2WJnC4+m8l+ZfRSl5ue7ik..1;2048;79;128;61;1 > (60) CC(C)(C(=O)N)c1ccccc1 > (60) 0;0000 > (60) 1 > (60) 1 > (60) 2 > (60) 2 > (60) 2 > (60) 1 > (60) 2 > (60) 2 > (60) CC(C)(C(=O)N)c1ccccc1 $$$$ RDKit 2D 22 24 0 0 0 0 0 0 0 0999 V2000 0.4900 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0100 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5200 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0100 3.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0100 3.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5100 2.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0200 3.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5200 4.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5100 4.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0200 3.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 4.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5100 4.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0200 3.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5200 2.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5200 2.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0100 4.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8600 4.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8700 5.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8700 5.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8800 4.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 10 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 4 11 1 0 11 16 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 4 17 1 0 17 22 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (61) 288.34584 > (61) 4.73 > (61) 4.200;-0P;4.71 > (61) 8.827;-0R;4.71 > (61) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (61) 4.200 > (61) KWTnA47v6t1VWQTm1mgdCk..1;2048;83;128;63;1 > (61) OC(=O)C(c1ccccc1)(c2ccccc2)c3ccccc3 > (61) 0;0000 > (61) 1 > (61) 1 > (61) 2 > (61) 2 > (61) 1 > (61) 3 > (61) 4 > (61) 4 > (61) OC(=O)C(c1ccccc1)(c2ccccc2)c3ccccc3 $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 3.0700 3.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 4.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3100 3.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4300 4.1700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0800 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4300 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0800 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9500 5.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4500 5.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9700 6.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4500 4.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3300 4.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1800 4.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0600 4.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0700 3.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2000 2.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3300 3.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 4 8 1 0 8 9 1 0 9 10 1 0 4 11 1 0 11 12 1 0 12 17 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 M CHG 1 4 1 M END > (62) 234.40506 > (62) 0.47 > (62) 0.536;-57P;4.71 > (62) 7.784;-0R;4.71 > (62) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (62) 0.536 > (62) 09I9C5+v8t1pfNS01287CE..1;2048;74;128;56;1 > (62) CCC[N+](CCC)(CCC)Cc1ccccc1 > (62) 0;0000 > (62) 0 > (62) 0 > (62) 1 > (62) 1 > (62) 0 > (62) 1 > (62) 8 > (62) 8 > (62) CCC[N+](CCC)(CCC)Cc1ccccc1 $$$$ RDKit 2D 18 19 0 0 0 0 0 0 0 0999 V2000 -3.5100 2.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5300 2.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2700 3.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3000 4.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5700 5.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5900 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1300 4.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1100 3.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8300 4.6700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8300 3.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5400 2.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2600 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2400 1.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5100 2.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 3.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8600 2.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1300 1.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8400 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 18 2 0 2 3 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 15 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 6 16 2 0 16 17 1 0 16 18 1 0 M END > (63) 238.32932 > (63) 5.02 > (63) 4.746;-41P;4.71 > (63) 7.554;-0R;4.71 > (63) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (63) 4.746 > (63) 2aJnA574fnDdWTSybm6+CE..1;2048;85;128;64;1 > (63) Cc1cc(C)c(CC(=O)c2ccccc2)c(C)c1 > (63) 0;0000 > (63) 1 > (63) 0 > (63) 1 > (63) 1 > (63) 0 > (63) 2 > (63) 3 > (63) 3 > (63) Cc1cc(C)c(CC(=O)c2ccccc2)c(C)c1 $$$$ RDKit 2D 21 23 0 0 0 0 0 0 0 0999 V2000 0.4600 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2600 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9800 2.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6700 3.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6500 3.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9200 2.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2100 1.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2400 1.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9800 2.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2200 1.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2000 1.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9200 2.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6600 3.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 3.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2600 4.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7100 4.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9800 5.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2700 6.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7000 5.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9700 4.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 9 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 3 10 1 0 10 15 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 3 16 1 0 16 21 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (64) 274.36232 > (64) 5.08 > (64) 4.706;-0P;4.71 > (64) 8.792;-0R;4.71 > (64) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (64) 4.706 > (64) E8rHA47N6k1lWMSF5.gdCk..1;2048;69;128;52;1 > (64) COC(c1ccccc1)(c2ccccc2)c3ccccc3 > (64) 0;0000 > (64) 1 > (64) 0 > (64) 1 > (64) 1 > (64) 0 > (64) 3 > (64) 4 > (64) 4 > (64) COC(c1ccccc1)(c2ccccc2)c3ccccc3 $$$$ RDKit 2D 26 27 0 0 0 0 0 0 0 0999 V2000 3.0000 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1200 2.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1300 3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2400 2.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2300 1.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0100 3.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8900 3.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6200 3.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7400 4.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1400 3.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6400 4.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0200 3.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5100 2.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0100 1.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0100 1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5100 2.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0000 3.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8800 3.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8700 4.9600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8900 3.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1300 4.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 4.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6300 5.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1300 6.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1200 6.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6200 5.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 1 0 3 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 17 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 18 20 1 0 8 21 1 0 21 26 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 M END > (65) 354.44604 > (65) 6.33 > (65) 6.184;-0P;4.71 > (65) 10.215;-0R;4.71 > (65) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (65) 6.184 > (65) 1O7qA1VpskJLWKIkz.AsCUXRALFE6WBMe6bDkmSG4Fo.2;2048;136;256;111;1 > (65) CCC(CC)(CC)C(OC(=O)c1ccccc1C(=O)O)c2ccccc2 > (65) 1;0001 > (65) 3 > (65) 1 > (65) 4 > (65) 4 > (65) 1 > (65) 2 > (65) 8 > (65) 9 > (65) CCC(CC)(CC)C(OC(=O)c1ccccc1C(=O)O)c2ccccc2 $$$$ RDKit 2D 23 25 0 0 0 0 0 0 0 0999 V2000 -0.3500 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6200 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3600 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3600 3.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3400 3.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5800 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5600 1.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2800 2.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0200 3.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0500 3.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3400 3.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0300 3.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0100 3.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2800 2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5700 1.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6000 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1000 4.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 5.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3600 6.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6100 6.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3300 5.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 4.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 11 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 4 12 1 0 12 17 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 4 18 1 0 18 23 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (66) 300.4002 > (66) 5.27 > (66) 4.745;-0P;4.71 > (66) 9.602;-0R;4.71 > (66) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (66) 4.745 > (66) GW1120d6dUH5VJIpmG668VU3Am+0.W2E6Mb1w.MPCFg.2;2048;98;256;87;1 > (66) CC(=O)C(Cc1ccccc1)(c2ccccc2)c3ccccc3 > (66) 0;0000 > (66) 1 > (66) 0 > (66) 1 > (66) 1 > (66) 0 > (66) 3 > (66) 5 > (66) 5 > (66) CC(=O)C(Cc1ccccc1)(c2ccccc2)c3ccccc3 $$$$ RDKit 2D 17 18 0 0 0 0 0 0 0 0999 V2000 -0.7200 1.6100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.3300 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7200 1.6100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7200 3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7000 2.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3900 3.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3700 3.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6400 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9300 1.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9600 1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7200 3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7000 2.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9400 1.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9200 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6400 2.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3800 3.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4100 3.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 2 0 2 4 1 0 4 5 1 0 5 10 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 2 11 1 0 11 12 1 0 12 17 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 M END > (67) 246.32996 > (67) 2.31 > (67) 1.928;-41P;4.71 > (67) 7.000;-0R;4.71 > (67) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (67) 1.928 > (67) 08LvA3FEMn3XWySlX0g+ik..1;2048;78;128;58;1 > (67) O=S(=O)(Cc1ccccc1)Cc2ccccc2 > (67) 0;0000 > (67) 2 > (67) 0 > (67) 3 > (67) 2 > (67) 0 > (67) 2 > (67) 4 > (67) 4 > (67) O=S(=O)(Cc1ccccc1)Cc2ccccc2 $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -2.9000 1.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1800 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9200 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1600 2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4600 3.2300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4800 2.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2200 1.9700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2400 3.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2200 3.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4600 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4400 2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1600 2.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9000 3.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9300 4.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0300 4.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6600 5.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4000 6.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5700 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2800 5.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0100 4.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 14 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 8 15 1 0 15 20 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (68) 268.3556 > (68) 5.08 > (68) 4.405;-0P;4.71 > (68) 8.171;-0R;4.71 > (68) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (68) 4.405 > (68) JWfWC0+N6c13a2LK0G6cCVUJQG+0AW2E6Mr1c.M98Fg.2;2048;99;256;89;1 > (68) CC(C)(C)OC(=O)C(c1ccccc1)c2ccccc2 > (68) 0;0000 > (68) 2 > (68) 0 > (68) 2 > (68) 2 > (68) 0 > (68) 2 > (68) 3 > (68) 5 > (68) CC(C)(C)OC(=O)C(c1ccccc1)c2ccccc2 $$$$ RDKit 2D 22 24 0 0 0 0 0 0 0 0999 V2000 -0.3100 1.5300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3100 2.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3100 3.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5700 4.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4500 3.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4200 2.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3000 2.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1800 2.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1900 3.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3200 4.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1900 3.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6700 3.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6800 3.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1900 3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6900 2.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6900 2.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3100 4.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5600 5.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5700 6.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3000 6.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1700 6.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1800 5.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 1 0 4 5 1 0 5 10 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 3 11 1 0 11 16 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 3 17 1 0 17 22 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (69) 283.37272 > (69) 5.36 > (69) 4.879;-0P;4.71 > (69) 9.116;-0R;4.71 > (69) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (69) 4.879 > (69) E04140B6dkH3YJEhW.668UU3An+a6W2E66b1s.Mt8Fg.2;2048;94;256;82;1 > (69) N#CC(Cc1ccccc1)(c2ccccc2)c3ccccc3 > (69) 0;0000 > (69) 1 > (69) 0 > (69) 1 > (69) 1 > (69) 0 > (69) 3 > (69) 4 > (69) 4 > (69) N#CC(Cc1ccccc1)(c2ccccc2)c3ccccc3 $$$$ RDKit 2D 15 16 0 0 0 0 0 0 0 0999 V2000 -0.1000 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3600 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3600 3.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3400 2.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5800 1.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5600 1.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2800 2.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0200 3.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0500 3.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3400 2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5800 3.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5600 3.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2800 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0200 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0500 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 9 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 2 10 1 0 10 15 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 M END > (70) 194.27616 > (70) 5.07 > (70) 4.833;-0P;4.71 > (70) 6.718;-0R;4.71 > (70) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (70) 4.833 > (70) .8IXAi+0elFVqQym1369jE..1;2048;69;128;54;1 > (70) CC(=Cc1ccccc1)c2ccccc2 > (70) 0;0000 > (70) 0 > (70) 0 > (70) 0 > (70) 0 > (70) 0 > (70) 2 > (70) 2 > (70) 2 > (70) CC(=Cc1ccccc1)c2ccccc2 $$$$ RDKit 2D 16 17 0 0 0 0 0 0 0 0999 V2000 0.1600 1.5300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1000 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3600 3.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3600 4.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3400 3.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5800 2.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5600 2.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2800 3.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0200 4.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0500 4.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3400 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5800 4.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5600 4.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2800 4.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0200 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0500 3.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 1 0 4 5 1 0 5 10 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 3 11 1 0 11 16 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 M END > (71) 207.27496 > (71) 3.69 > (71) 3.441;-0P;4.71 > (71) 6.605;-0R;4.71 > (71) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (71) 3.441 > (71) .0InC4RWdlFZaRThXXc7CE..1;2048;79;128;59;1 > (71) N#CC(Cc1ccccc1)c2ccccc2 > (71) 0;0000 > (71) 1 > (71) 0 > (71) 1 > (71) 1 > (71) 0 > (71) 2 > (71) 3 > (71) 3 > (71) N#CC(Cc1ccccc1)c2ccccc2 $$$$ RDKit 2D 19 20 0 0 0 0 0 0 0 0999 V2000 0.2200 2.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 3.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2200 3.0400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4900 3.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7300 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4700 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2100 4.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9200 5.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6300 5.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6200 5.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8800 4.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1700 3.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2200 4.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1600 4.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8800 4.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 5.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 6.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9400 5.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 4 8 1 0 8 13 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 2 14 1 0 14 19 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 M END > (72) 256.30124 > (72) 2.47 > (72) 2.399;-0P;4.71 > (72) 7.397;-0R;4.71 > (72) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (72) 2.399 > (72) .W7bA0d+dcF3XJJraGAs8+URAm+0AW2E6Mb1wkOGAJY.2;2048;106;256;96;1 > (72) CC(O)(C(C(=O)O)c1ccccc1)c2ccccc2 > (72) 0;0000 > (72) 2 > (72) 2 > (72) 3 > (72) 3 > (72) 2 > (72) 2 > (72) 4 > (72) 4 > (72) CC(O)(C(C(=O)O)c1ccccc1)c2ccccc2 $$$$ RDKit 2D 18 19 0 0 0 0 0 0 0 0999 V2000 0.5100 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2500 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9700 3.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9500 2.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6700 3.6800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2100 1.9700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 4.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4200 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1600 5.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1900 6.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5300 5.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2700 4.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7300 2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9700 3.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9500 3.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6700 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4100 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4400 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 3 7 1 0 7 12 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 2 13 1 0 13 18 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (73) 240.30184 > (73) 3.97 > (73) 3.690;-0P;4.71 > (73) 7.244;-0R;4.71 > (73) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (73) 3.690 > (73) .W7bA0d+dcF3XJJrWG6M8+U3Am+.AW2E6Mb1w.OGAJY.2;2048;95;256;88;1 > (73) CC(C(C(=O)O)c1ccccc1)c2ccccc2 > (73) 0;0000 > (73) 1 > (73) 1 > (73) 2 > (73) 2 > (73) 1 > (73) 2 > (73) 4 > (73) 4 > (73) CC(C(C(=O)O)c1ccccc1)c2ccccc2 $$$$ RDKit 2D 10 10 0 0 0 0 0 0 0 0999 V2000 -2.8000 2.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8200 2.7200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1200 2.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5700 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5500 1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8200 2.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 3.0400 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1100 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1400 3.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 10 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 9 2 0 9 10 1 0 M END > (74) 155.58348 > (74) 2.51 > (74) 2.674;-0P;4.71 > (74) 4.292;-0R;4.71 > (74) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (74) 2.674 > (74) I0JLB4Fisk+VfNTGL76fCE..1;2048;76;128;58;1 > (74) ON=Cc1ccc(Cl)cc1 > (74) 0;0000 > (74) 2 > (74) 1 > (74) 3 > (74) 2 > (74) 1 > (74) 1 > (74) 1 > (74) 1 > (74) 2.67 > (74) ON=Cc1ccc(Cl)cc1 $$$$ RDKit 2D 15 16 0 0 0 0 0 0 0 0999 V2000 0.2000 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5200 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2600 3.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9800 3.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6900 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4100 5.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3900 5.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6600 4.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9500 3.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7200 3.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4100 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3900 3.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6600 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9500 4.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9800 4.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 9 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 3 10 1 0 10 15 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 M END > (75) 198.26456 > (75) 3.41 > (75) 3.268;-0P;4.71 > (75) 6.280;-0R;4.71 > (75) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (75) 3.268 > (75) E8rHA47N6k1lWMSF5.gdCk..1;2048;67;128;52;1 > (75) COC(c1ccccc1)c2ccccc2 > (75) 0;0000 > (75) 1 > (75) 0 > (75) 1 > (75) 1 > (75) 0 > (75) 2 > (75) 3 > (75) 3 > (75) COC(c1ccccc1)c2ccccc2 $$$$ RDKit 2D 22 24 0 0 0 0 0 0 0 0999 V2000 -1.3700 3.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1100 4.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1300 5.1800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5900 4.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5700 4.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2600 3.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2400 4.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5100 5.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 5.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8300 5.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3200 3.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6800 3.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9400 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2200 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7600 1.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0300 2.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8300 5.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5400 6.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2600 7.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2400 7.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5100 6.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8000 5.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 10 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 4 11 1 0 11 16 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 2 17 1 0 17 22 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (76) 287.36112 > (76) 4.55 > (76) 4.177;-30P;4.71 > (76) 9.043;-0R;4.71 > (76) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (76) 4.177 > (76) E11G22+A6k5+U1IG82M.8UXJ2G+W6Wi.eIq1U+N9fJg.2;2048;94;256;82;1 > (76) O=C(NC(c1ccccc1)c2ccccc2)c3ccccc3 > (76) 0;0000 > (76) 1 > (76) 1 > (76) 2 > (76) 2 > (76) 1 > (76) 3 > (76) 4 > (76) 5 > (76) O=C(NC(c1ccccc1)c2ccccc2)c3ccccc3 $$$$ RDKit 2D 17 18 0 0 0 0 0 0 0 0999 V2000 -0.7200 1.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.3300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7200 1.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7200 3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7000 2.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3900 3.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3700 3.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6400 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9300 1.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9600 1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7200 3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7000 2.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9400 1.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9200 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6400 2.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3800 3.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4100 3.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 10 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 2 11 1 0 11 12 1 0 12 17 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 M CHG 1 2 1 M END > (77) 226.34154 > (77) -0.77 > (77) -0.870;-57P;4.71 > (77) 7.512;-0R;4.71 > (77) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (77) -0.870 > (77) 09I9A4+W8s0VXNS.92O3CE..1;2048;60;128;47;1 > (77) C[N+](C)(Cc1ccccc1)Cc2ccccc2 > (77) 0;0000 > (77) 0 > (77) 0 > (77) 1 > (77) 1 > (77) 0 > (77) 2 > (77) 4 > (77) 4 > (77) C[N+](C)(Cc1ccccc1)Cc2ccccc2 $$$$ RDKit 2D 39 44 0 0 0 0 0 0 0 0999 V2000 -0.5700 9.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8400 8.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1300 7.5700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8500 7.8300 0.0000 Cu 0 0 0 0 0 0 0 0 0 0 0 0 0.5600 6.8800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2900 6.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2700 6.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5400 7.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8300 8.0900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 7.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2100 6.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1900 7.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4600 8.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7500 8.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7800 8.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0200 5.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7400 4.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4700 3.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4700 3.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2100 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9300 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9100 1.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1800 2.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1100 8.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4000 9.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6600 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6100 10.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8800 11.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1700 12.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2000 12.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0600 11.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8200 8.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5400 8.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5200 8.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2100 9.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1900 8.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4600 7.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7500 7.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7800 7.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 1 2 1 0 2 3 2 0 3 4 1 0 4 9 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 15 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 6 16 1 0 16 17 2 3 17 18 1 0 18 23 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 4 24 1 0 24 25 2 0 25 26 1 0 26 31 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 2 32 1 0 32 33 2 3 33 34 1 0 34 39 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 M CHG 4 3 1 5 1 9 1 24 1 M END > (78) 564.13992 > (78) 9.69 > (78) 9.924;-59P;4.71 > (78) 15.738;-61R;4.71 > (78) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (78) 9.924 > (78) 880m2.V0+8R5cqI.G26.8lF+tHp+3141uEbJwcmGIpKE.34GwYMWVEI2t5Fdc6Z.L0IE6Jc4aV.pUwwE.j7+5U..1;2048;205;512;182;1 > (78) C1C(=[O+][Cu]2([O+]=C(CC(=[O+]2)c3ccccc3)C=Cc4ccccc4)[O+]=C1c5ccccc5)C=Cc6ccccc6 > (78) 2;1001 > (78) 0 > (78) 0 > (78) 5 > (78) 4 > (78) 0 > (78) 6 > (78) 6 > (78) 6 > (78) C1C(=[O+][Cu]2([O+]=C(CC(=[O+]2)c3ccccc3)C=Cc4ccccc4)[O+]=C1c5ccccc5)C=Cc6ccccc6 $$$$ RDKit 2D 12 13 0 0 0 0 0 0 0 0999 V2000 3.0200 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0500 2.4400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2900 3.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3200 2.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1200 1.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8600 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6100 2.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6000 2.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0200 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2700 3.6800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3900 3.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4100 3.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 12 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 11 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 M END > (79) 165.14852 > (79) 1.93 > (79) 1.372;-0P;4.71 > (79) 4.393;-0R;4.71 > (79) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (79) 1.372 > (79) a8P0I0FRswV3ZXGG067C92ZZ5vFy683UsYbrthGZdJo.2;2048;140;256;114;1 > (79) ON=Cc1ccc2OCOc2c1 > (79) 0;0000 > (79) 4 > (79) 1 > (79) 4 > (79) 4 > (79) 1 > (79) 2 > (79) 1 > (79) 1 > (79) ON=Cc1ccc2OCOc2c1 $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 -3.8600 6.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9700 5.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1000 6.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2100 5.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2100 6.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7000 5.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3100 5.0500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8200 5.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8200 6.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8500 5.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3400 5.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3500 5.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8600 5.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3600 6.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3500 6.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2300 4.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2300 4.1800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7300 3.2900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2500 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 15 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 6 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 M END > (80) 279.29272 > (80) 1.19 > (80) 1.808;-0P;4.71 > (80) 7.181;-0R;4.71 > (80) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (80) 1.808 > (80) +17vD4BJ6sRZhHIE0Ic6C+XR2uBqAWqFeKq1UVO0cJY.2;2048;129;256;108;1 > (80) CCOC(=O)C(NC(=O)c1ccccc1)C(=O)OCC > (80) 0;0000 > (80) 5 > (80) 1 > (80) 6 > (80) 6 > (80) 1 > (80) 1 > (80) 6 > (80) 9 > (80) CCOC(=O)C(NC(=O)c1ccccc1)C(=O)OCC $$$$ RDKit 2D 8 8 0 0 0 0 0 0 0 0999 V2000 -2.0200 2.4100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0100 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5200 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4900 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0200 2.4000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 3.2800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5100 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 8 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 M END > (81) 128.56088 > (81) 0.53 > (81) 1.154;-0P;4.71 > (81) 3.338;-0R;4.71 > (81) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (81) 1.154 > (81) 29c05u+8gU++Q7E2Z2EUO++10KFU6UL7E2U4kk6x.l2.2;2048;84;256;77;1 > (81) Nc1ccc(Cl)nc1 > (81) 0;0000 > (81) 2 > (81) 1 > (81) 3 > (81) 2 > (81) 2 > (81) 1 > (81) 0 > (81) 0 > (81) Nc1ccc(Cl)nc1 $$$$ RDKit 2D 19 21 0 0 0 0 0 0 0 0999 V2000 1.0300 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4900 3.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5100 3.4800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2000 2.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0600 1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2500 4.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7300 4.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9700 5.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9500 5.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6700 5.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4100 4.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4400 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9800 5.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9500 4.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6700 5.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4100 6.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4400 6.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7200 6.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 4 7 1 0 7 8 1 0 8 13 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 7 14 1 0 14 19 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 M END > (82) 251.37148 > (82) 4.74 > (82) 4.517;-0P;4.71 > (82) 8.174;-0R;4.71 > (82) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (82) 4.517 > (82) E141AD1N6m1QU+IC02668UWR0GVaQWiEdGy1k2F7iFg.2;2048;114;256;93;1 > (82) C1CCN(CC1)C(c2ccccc2)c3ccccc3 > (82) 0;0000 > (82) 1 > (82) 0 > (82) 1 > (82) 1 > (82) 0 > (82) 3 > (82) 3 > (82) 3 > (82) C1CCN(CC1)C(c2ccccc2)c3ccccc3 $$$$ RDKit 2D 18 19 0 0 0 0 0 0 0 0999 V2000 3.7800 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2800 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2600 2.4100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2700 4.1700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2500 4.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 4.1600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2600 3.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2700 3.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7700 4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7700 2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7800 2.4100 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.2600 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2500 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7300 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2800 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8000 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 17 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 16 2 0 9 10 1 0 10 11 1 0 10 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 M END > (83) 265.69592 > (83) 4.44 > (83) 4.645;-0P;4.71 > (83) 6.854;-0R;4.71 > (83) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (83) 4.645 > (83) 3PkqAn+E5.+Ee9IET2A3Ckb2UPlM0WJ6u.ZJuEEq.m2F.g2tOZQe3E2k1+KM+X6cJ6qI2A.179BcGQ6O0Uo+4...1;2048;207;512;180;1 > (83) CCOC(=O)c1cnc2c(C)c(Cl)ccc2c1O > (83) 0;0000 > (83) 4 > (83) 1 > (83) 5 > (83) 4 > (83) 1 > (83) 2 > (83) 2 > (83) 3 > (83) CCOC(=O)c1cnc2c(C)c(Cl)ccc2c1O $$$$ RDKit 2D 15 15 0 0 0 0 0 0 0 0999 V2000 -0.5800 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5600 1.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8200 2.7700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8000 3.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5200 2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1000 3.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3700 4.4700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1200 3.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6000 3.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5800 3.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8200 2.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 3.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2600 4.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2900 4.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 2 0 6 8 1 0 8 9 2 3 9 10 1 0 10 15 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 M END > (84) 203.28412 > (84) 2.48 > (84) 2.759;-0P;4.71 > (84) 6.618;-0R;4.71 > (84) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (84) 2.759 > (84) .0+HIe++6c++UFIE1Q6.OF.Z4H+UBWoEMKaDgVN0Ulw.2;2048;93;256;82;1 > (84) CCN(CC)C(=O)C=Cc1ccccc1 > (84) 0;0000 > (84) 1 > (84) 0 > (84) 2 > (84) 2 > (84) 0 > (84) 1 > (84) 4 > (84) 5 > (84) CCN(CC)C(=O)C=Cc1ccccc1 $$$$ RDKit 2D 14 14 0 0 0 0 0 0 0 0999 V2000 3.0700 3.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 4.0300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7100 4.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6800 3.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3100 4.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4300 4.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4200 4.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3000 4.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3100 3.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4400 2.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4300 3.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1900 2.5400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1900 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0700 3.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 11 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 9 12 1 0 12 13 2 0 12 14 1 0 M CHG 3 2 1 12 1 14 -1 M END > (85) 195.24138 > (85) -4.86 > (85) -2.695;-57P;4.71 > (85) 5.613;-0R;4.71 > (85) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (85) -2.695 > (85) .5B052+6Ak.3V+EE14c0S6XT4GFU6Wa.cpqbVUEUkFY.2;2048;98;256;82;1 > (85) C[N+](C)(C)Cc1ccc(cc1)[N+](=O)[O-] > (85) 0;0000 > (85) 2 > (85) 0 > (85) 4 > (85) 4 > (85) 0 > (85) 1 > (85) 3 > (85) 3 > (85) C[N+](C)(C)Cc1ccc(cc1)[N+](=O)[O-] $$$$ RDKit 2D 14 14 0 0 0 0 0 0 0 0999 V2000 -3.0700 2.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1900 3.0600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6900 2.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7000 3.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3100 3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4300 3.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4600 2.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4200 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3000 2.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3100 3.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4400 3.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 3.5300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 4.5400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0700 3.0100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 11 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 12 14 1 0 M CHG 3 2 1 12 1 14 -1 M END > (86) 195.24138 > (86) -4.86 > (86) -2.695;-57P;4.71 > (86) 5.613;-0R;4.71 > (86) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (86) -2.695 > (86) .bB052+6AkU3U+EE05c.S6XT4GFUsea.spqXVYEUkFY.2;2048;103;256;86;1 > (86) C[N+](C)(C)Cc1cccc(c1)[N+](=O)[O-] > (86) 0;0000 > (86) 2 > (86) 0 > (86) 4 > (86) 4 > (86) 0 > (86) 1 > (86) 3 > (86) 3 > (86) C[N+](C)(C)Cc1cccc(c1)[N+](=O)[O-] $$$$ RDKit 2D 22 24 0 0 0 0 0 0 0 0999 V2000 -1.3700 3.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1100 4.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1300 5.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5900 4.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5700 4.7100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2600 3.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2400 4.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5100 5.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 5.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8300 5.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3200 3.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6800 3.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9400 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2200 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7600 1.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0300 2.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8300 5.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5400 6.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2600 7.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2400 7.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5100 6.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8000 5.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 10 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 4 11 1 0 11 16 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 2 17 1 0 17 22 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (87) 293.40876 > (87) 4.37 > (87) 4.542;-0P;4.71 > (87) 9.137;-0R;4.71 > (87) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (87) 4.542 > (87) U53HADXRMmJRVTJy0oQ68FXRCGVgSWbkfOzno2NGaFY.2;2048;159;256;123;1 > (87) O=C(CC(N1CCCCC1)c2ccccc2)c3ccccc3 > (87) 0;0000 > (87) 2 > (87) 0 > (87) 2 > (87) 2 > (87) 0 > (87) 3 > (87) 5 > (87) 5 > (87) O=C(CC(N1CCCCC1)c2ccccc2)c3ccccc3 $$$$ RDKit 2D 18 19 0 0 0 0 0 0 0 0999 V2000 1.9700 3.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9900 2.7700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2500 3.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.5100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2600 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7300 1.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9900 4.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9500 3.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6600 4.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4000 5.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4300 5.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7300 5.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7300 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9600 4.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9500 4.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6600 4.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4300 3.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 3 7 1 0 7 12 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 3 13 1 0 13 18 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (88) 241.333 > (88) 3.83 > (88) 3.276;-0P;4.71 > (88) 7.577;-0R;4.71 > (88) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (88) 3.276 > (88) E15GA4+N6k1FU+EM42Ac8cWRaG+W6Wi.cEy1UEE7eNg.2;2048;95;256;84;1 > (88) COC(N(C)C)(c1ccccc1)c2ccccc2 > (88) 0;0000 > (88) 2 > (88) 0 > (88) 2 > (88) 2 > (88) 0 > (88) 2 > (88) 4 > (88) 4 > (88) COC(N(C)C)(c1ccccc1)c2ccccc2 $$$$ RDKit 2D 13 13 0 0 0 0 0 0 0 0999 V2000 2.2000 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9500 2.5100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6600 3.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9600 2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2800 4.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5400 4.9900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9500 3.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6600 2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4000 1.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4300 1.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7300 2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 13 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 M END > (89) 177.24624 > (89) 1.37 > (89) 1.805;-0P;4.71 > (89) 5.412;-0R;4.71 > (89) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (89) 1.805 > (89) U0+H20+26WJJVLIo0o668+13CGVUAWYEeObnk.MGUFY.2;2048;91;256;83;1 > (89) CN(C)CCC(=O)c1ccccc1 > (89) 0;0000 > (89) 2 > (89) 0 > (89) 2 > (89) 2 > (89) 0 > (89) 1 > (89) 4 > (89) 4 > (89) CN(C)CCC(=O)c1ccccc1 $$$$ RDKit 2D 12 11 0 0 0 0 0 0 0 0999 V2000 3.0400 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0200 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5200 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.2900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0100 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5200 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5300 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0400 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5100 4.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5300 4.1700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0100 5.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 5 10 1 0 10 11 2 0 10 12 1 0 M END > (90) 171.28288 > (90) 2.46 > (90) 2.372;-0P;4.71 > (90) 5.220;-0R;4.71 > (90) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (90) 2.372 > (90) 2.+NW4.v1V+JsV2I5wSM0...1;2048;47;128;44;1 > (90) CCCCN(CCCC)C(=O)C > (90) 0;0000 > (90) 1 > (90) 0 > (90) 2 > (90) 2 > (90) 0 > (90) 0 > (90) 6 > (90) 7 > (90) CCCCN(CCCC)C(=O)C $$$$ RDKit 2D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.3400 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6100 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5800 2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8400 3.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1200 4.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1400 4.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1400 3.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1200 2.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8400 3.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 7 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 M END > (91) 122.1668 > (91) 1.62 > (91) 1.553;-0P;4.71 > (91) 3.769;-0R;4.71 > (91) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (91) 1.553 > (91) .0pHA5++6k.VWMSF5.AVDE..1;2048;49;128;42;1 > (91) Cc1ccccc1CO > (91) 0;0000 > (91) 1 > (91) 1 > (91) 1 > (91) 1 > (91) 1 > (91) 1 > (91) 1 > (91) 1 > (91) Cc1ccccc1CO $$$$ RDKit 2D 11 10 0 0 0 0 0 0 0 0999 V2000 -0.6500 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3700 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1100 3.2300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8300 3.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8100 3.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1300 3.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1300 4.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1100 4.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3700 5.7100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8300 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8100 4.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 M END > (92) 159.22852 > (92) 1.05 > (92) 1.557;-0P;4.71 > (92) 4.445;-0R;4.71 > (92) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (92) 1.557 > (92) 30dt846n0f+pdF2E1x868...1;2048;57;128;48;1 > (92) CCN(CC)CCC(=O)OC > (92) 0;0000 > (92) 3 > (92) 0 > (92) 3 > (92) 3 > (92) 0 > (92) 0 > (92) 5 > (92) 6 > (92) CCN(CC)CCC(=O)OC $$$$ RDKit 2D 15 16 0 0 0 0 0 0 0 0999 V2000 -0.1000 1.5300 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3600 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3600 3.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3400 2.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5800 1.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5600 1.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2800 2.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0200 3.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0500 3.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3400 2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5800 3.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5600 3.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2800 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0200 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0500 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 9 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 2 10 1 0 10 15 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 M END > (93) 216.70992 > (93) 4.92 > (93) 4.651;-10P;4.71 > (93) 6.619;-0R;4.71 > (93) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (93) 4.651 > (93) .0IbB470tl+reRT2ncQ+DE..1;2048;74;128;56;1 > (93) ClC(Cc1ccccc1)c2ccccc2 > (93) 0;0000 > (93) 0 > (93) 0 > (93) 1 > (93) 0 > (93) 0 > (93) 2 > (93) 3 > (93) 3 > (93) ClC(Cc1ccccc1)c2ccccc2 $$$$ RDKit 2D 10 9 0 0 0 0 0 0 0 0999 V2000 -2.3200 1.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3400 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6200 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0800 3.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1000 3.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1600 4.4700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 2.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6000 3.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8600 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3200 2.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 M END > (94) 142.19796 > (94) 1.45 > (94) 0.996;-0P;4.71 > (94) 3.959;-0R;4.71 > (94) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (94) 0.996 > (94) JMNF2Qw04Fc.2;2048;29;64;25;1 > (94) CC(C)CC(=O)CC(=O)C > (94) 0;0000 > (94) 2 > (94) 0 > (94) 2 > (94) 2 > (94) 0 > (94) 0 > (94) 4 > (94) 4 > (94) CC(C)CC(=O)CC(=O)C $$$$ RDKit 2D 9 8 0 0 0 0 0 0 0 0999 V2000 -1.0300 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5300 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0200 3.2900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5300 4.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5500 4.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 4.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5200 4.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5500 4.1700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 1 0 7 8 1 0 8 9 3 0 M END > (95) 126.20164 > (95) 0.53 > (95) 0.934;-0P;4.71 > (95) 3.807;-0R;4.71 > (95) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (95) 0.934 > (95) JO2N44FnWpU.2;2048;34;64;27;1 > (95) CCN(CC)CCC#N > (95) 0;0000 > (95) 2 > (95) 0 > (95) 2 > (95) 2 > (95) 0 > (95) 0 > (95) 4 > (95) 4 > (95) CCN(CC)CCC#N $$$$ RDKit 2D 11 11 0 0 0 0 0 0 0 0999 V2000 -3.0700 2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1900 1.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3100 2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4600 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4200 2.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4300 3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3100 3.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 3.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0700 2.5100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4400 3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3100 3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 11 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 3 0 6 10 2 0 10 11 1 0 M END > (96) 147.1766 > (96) 1.64 > (96) 1.483;-0P;4.71 > (96) 4.247;-0R;4.71 > (96) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (96) 1.483 > (96) 0GLrC4Hn6p+VqRTo10g+DE..1;2048;84;128;60;1 > (96) COc1ccc(CC#N)cc1 > (96) 0;0000 > (96) 2 > (96) 0 > (96) 2 > (96) 2 > (96) 0 > (96) 1 > (96) 2 > (96) 2 > (96) COc1ccc(CC#N)cc1 $$$$ RDKit 2D 15 16 0 0 0 0 0 0 0 0999 V2000 -0.1000 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3600 2.5100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3600 3.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3400 2.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5800 1.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5600 1.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2800 2.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0200 3.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0500 3.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3400 2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5800 3.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5600 3.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2800 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0200 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0500 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 9 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 2 10 1 0 10 15 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 M END > (97) 197.27984 > (97) 3.58 > (97) 4.075;-41P;4.71 > (97) 6.496;-0R;4.71 > (97) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (97) 4.075 > (97) 19Q1D4+XTy0VXPT2X3eVzE..1;2048;85;128;63;1 > (97) CN(Cc1ccccc1)c2ccccc2 > (97) 0;0000 > (97) 1 > (97) 0 > (97) 1 > (97) 1 > (97) 0 > (97) 2 > (97) 3 > (97) 3 > (97) 4.22 > (97) CN(Cc1ccccc1)c2ccccc2 $$$$ RDKit 2D 13 13 0 0 0 0 0 0 0 0999 V2000 -3.2900 1.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7800 2.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7700 2.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2700 1.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2700 1.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2300 2.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2500 3.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2600 3.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2500 2.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2400 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2500 3.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2700 2.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2900 2.5400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 8 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 6 9 1 0 9 10 1 0 9 11 1 0 9 12 1 0 12 13 3 0 M END > (98) 175.23036 > (98) 2.51 > (98) 2.191;-0P;4.71 > (98) 5.175;-0R;4.71 > (98) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (98) 2.191 > (98) 0GLrC4Hn6p+ZqRTp10g7Dk..1;2048;90;128;64;1 > (98) COc1ccc(cc1)C(C)(C)C#N > (98) 0;0000 > (98) 2 > (98) 0 > (98) 2 > (98) 2 > (98) 0 > (98) 1 > (98) 2 > (98) 2 > (98) COc1ccc(cc1)C(C)(C)C#N $$$$ RDKit 2D 19 20 0 0 0 0 0 0 0 0999 V2000 0.7600 1.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2200 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4900 3.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2100 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9400 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 3.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4800 3.2200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2200 4.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1600 3.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8800 4.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 5.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 5.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9400 5.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2100 3.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9200 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6300 5.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6200 5.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8800 4.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1700 3.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 1 0 6 8 1 0 8 13 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 3 14 1 0 14 19 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 M END > (99) 254.37208 > (99) 5.05 > (99) 4.837;-0P;4.71 > (99) 8.136;-0R;4.71 > (99) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (99) 4.837 > (99) 0075A07+dUF5WJFrq.Ac8U.BAm+.AW2E66b5kkOE2FY.2;2048;91;256;82;1 > (99) CCC(CC)(C(O)c1ccccc1)c2ccccc2 > (99) 0;0000 > (99) 1 > (99) 1 > (99) 1 > (99) 1 > (99) 1 > (99) 2 > (99) 5 > (99) 5 > (99) CCC(CC)(C(O)c1ccccc1)c2ccccc2 $$$$ RDKit 2D 18 19 0 0 0 0 0 0 0 0999 V2000 0.5800 1.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1400 2.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1200 2.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8400 3.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5400 4.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2700 4.8300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2400 4.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5200 3.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8100 2.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1400 3.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1200 3.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 4.9300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8400 3.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5400 2.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2700 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2400 1.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8100 3.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 9 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 2 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 18 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (100) 238.28596 > (100) 4.36 > (100) 4.413;-41P;4.71 > (100) 7.294;-0R;4.71 > (100) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (100) 4.413 > (100) +G7mBuXJAk3JUKoEC2QkCk1h2n5.EWYEuMa9wkMWMlo.2;2048;116;256;102;1 > (100) CC(=Cc1ccccc1)OC(=O)c2ccccc2 > (100) 0;0000 > (100) 2 > (100) 0 > (100) 2 > (100) 2 > (100) 0 > (100) 2 > (100) 3 > (100) 4 > (100) CC(=Cc1ccccc1)OC(=O)c2ccccc2 $$$$ RDKit 2D 8 7 0 0 0 0 0 0 0 0999 V2000 0.8800 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8800 3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7600 3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8800 3.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7600 3.0300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8800 4.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 2 0 6 8 1 0 M END > (101) 115.17536 > (101) 0.50 > (101) 0.256;-0P;4.71 > (101) 3.365;-0R;4.71 > (101) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (101) 0.256 > (101) IS+N25TnXVU.2;2048;34;64;29;1 > (101) CCN(CC)C(=O)C > (101) 0;0000 > (101) 1 > (101) 0 > (101) 2 > (101) 2 > (101) 0 > (101) 0 > (101) 2 > (101) 3 > (101) 0.34 > (101) CCN(CC)C(=O)C $$$$ RDKit 2D 18 19 0 0 0 0 0 0 0 0999 V2000 3.5200 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8200 1.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1000 2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1200 2.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6000 3.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5800 2.8900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2700 3.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2500 3.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5200 2.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8100 1.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8400 1.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3300 4.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6400 4.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9100 5.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2000 6.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7700 5.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0400 4.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 12 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 6 13 1 0 13 18 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (102) 247.38064 > (102) 4.29 > (102) 4.708;-0P;4.71 > (102) 7.671;-0R;4.71 > (102) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (102) 4.708 > (102) +HBLAjXN6m+RU3KSi2As8sWRyHVixWaMjGy1kIP.YFY.2;2048;158;256;118;1 > (102) CCCCOC(N1CCCCC1)c2ccccc2 > (102) 0;0000 > (102) 2 > (102) 0 > (102) 2 > (102) 2 > (102) 0 > (102) 2 > (102) 6 > (102) 6 > (102) CCCCOC(N1CCCCC1)c2ccccc2 $$$$ RDKit 2D 13 12 0 0 0 0 0 0 0 0999 V2000 4.0200 1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0400 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3200 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3400 1.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3600 2.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0800 3.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0600 2.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7800 3.6100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7600 3.3400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0200 2.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5100 4.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2300 5.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 9 12 1 0 12 13 1 0 M END > (103) 185.35312 > (103) 4.46 > (103) 4.779;-0P;4.71 > (103) 6.112;-0R;4.71 > (103) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (103) 4.779 > (103) JO6N5CFraVU.2;2048;39;64;29;1 > (103) CCCCCCCCN(CC)CC > (103) 0;0000 > (103) 1 > (103) 0 > (103) 1 > (103) 1 > (103) 0 > (103) 0 > (103) 9 > (103) 9 > (103) CCCCCCCCN(CC)CC $$$$ RDKit 2D 11 11 0 0 0 0 0 0 0 0999 V2000 -2.3100 2.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3300 2.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 3.6600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0900 3.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1700 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6300 3.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3400 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0600 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0400 1.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6000 3.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 6 11 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 M END > (104) 150.22056 > (104) 2.68 > (104) 2.758;-0P;4.71 > (104) 4.697;-0R;4.71 > (104) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (104) 2.758 > (104) +OxnA4+H6l+laQSHD.AlCk..1;2048;72;128;56;1 > (104) CCOC(C)c1ccccc1 > (104) 0;0000 > (104) 1 > (104) 0 > (104) 1 > (104) 1 > (104) 0 > (104) 1 > (104) 3 > (104) 3 > (104) CCOC(C)c1ccccc1 $$$$ RDKit 2D 9 8 0 0 0 0 0 0 0 0999 V2000 0.4400 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4400 2.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4400 3.0500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3200 3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2000 3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4400 3.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4400 4.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3200 3.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2000 3.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 M END > (105) 129.20224 > (105) 0.99 > (105) 0.785;-0P;4.71 > (105) 3.828;-0R;4.71 > (105) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (105) 0.785 > (105) JSFN45TnXVU.2;2048;40;64;32;1 > (105) CCN(CC)C(=O)CC > (105) 0;0000 > (105) 1 > (105) 0 > (105) 2 > (105) 2 > (105) 0 > (105) 0 > (105) 3 > (105) 4 > (105) CCN(CC)C(=O)CC $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 3.8000 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2800 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7700 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.2900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2500 4.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 4.1700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2600 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2800 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7900 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8000 2.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7600 5.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7600 5.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2800 5.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7700 6.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7600 6.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2600 5.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 6 12 1 0 12 17 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 M END > (106) 236.35436 > (106) 4.39 > (106) 4.822;-0P;4.71 > (106) 7.169;-0R;4.71 > (106) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (106) 4.822 > (106) +OxLA4VH6lVpXQSFjDAtCk..1;2048;87;128;64;1 > (106) CCCCOC(OCCCC)c1ccccc1 > (106) 0;0000 > (106) 2 > (106) 0 > (106) 2 > (106) 2 > (106) 0 > (106) 1 > (106) 9 > (106) 9 > (106) CCCCOC(OCCCC)c1ccccc1 $$$$ RDKit 2D 11 11 0 0 0 0 0 0 0 0999 V2000 1.8200 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3200 2.4100 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 2.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4400 1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8100 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1900 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6800 4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6800 4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1900 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7000 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6900 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 11 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 M END > (107) 164.32254 > (107) 4.43 > (107) 4.132;-20P;4.71 > (107) 5.430;-0R;4.71 > (107) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (107) 4.132 > (107) .WQ1AR+e6kMUeMzU1+M+CE..1;2048;54;128;45;1 > (107) C[Si](C)(C)Cc1ccccc1 > (107) 0;0000 > (107) 0 > (107) 0 > (107) 1 > (107) 0 > (107) 0 > (107) 1 > (107) 2 > (107) 2 > (107) 4.13 > (107) C[Si](C)(C)Cc1ccccc1 $$$$ RDKit 2D 23 24 0 0 0 0 0 0 0 0999 V2000 -4.9900 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7300 3.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 4.0400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4900 5.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2200 5.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0300 3.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0500 3.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3300 2.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3500 3.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3700 2.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3500 2.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0700 1.9700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0500 2.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7600 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7300 1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9900 2.7800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2700 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5300 4.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 5.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0700 6.1600 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8200 4.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5500 3.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2600 3.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 23 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 23 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 M END > (108) 333.90424 > (108) 5.06 > (108) 5.809;-0P;4.71 > (108) 10.032;-0R;4.71 > (108) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (108) 5.809 > (108) 29s04V.EbU+2c7..32I2M.VW0GHE6mTkEGtokEMkam2E.Y2RMYAe2+2mZ+K61WcsL.IVG4EH09B6u.60+.m14...1;2048;176;512;156;1 > (108) CCN(CC)CCCCCCNc1ccnc2cc(Cl)ccc12 > (108) 1;0001 > (108) 3 > (108) 1 > (108) 4 > (108) 3 > (108) 1 > (108) 2 > (108) 10 > (108) 10 > (108) CCN(CC)CCCCCCNc1ccnc2cc(Cl)ccc12 $$$$ RDKit 2D 12 12 0 0 0 0 0 0 0 0999 V2000 1.8500 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5900 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 3.2300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6100 2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1000 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7900 1.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3300 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3100 3.5400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6100 3.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8700 4.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3700 3.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 12 2 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 1 0 8 10 2 0 10 11 1 0 10 12 1 0 M END > (109) 164.20408 > (109) 2.29 > (109) 2.353;-0P;4.71 > (109) 4.733;-0R;4.71 > (109) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (109) 2.353 > (109) 2STrA4+K6p5dmSSxbkB1CE..1;2048;81;128;65;1 > (109) CC(=O)c1cc(C)c(O)c(C)c1 > (109) 0;0000 > (109) 2 > (109) 1 > (109) 2 > (109) 2 > (109) 1 > (109) 1 > (109) 1 > (109) 1 > (109) CC(=O)c1cc(C)c(O)c(C)c1 $$$$ RDKit 2D 19 19 0 0 0 0 0 0 0 0999 V2000 -4.3000 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7900 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7800 2.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2700 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7700 4.1600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2600 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7600 2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2400 2.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7400 3.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2600 4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7600 3.2600 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7600 4.2700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7800 3.2600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2900 4.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7800 5.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2800 2.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3000 2.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 11 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 9 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 1 0 16 17 1 0 15 18 1 0 18 19 1 0 M END > (110) 285.3642 > (110) 2.91 > (110) 2.893;-0P;4.71 > (110) 7.365;-0R;4.71 > (110) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (110) 2.893 > (110) +G7rAC7J6eRFsPKES3ioCkXRgv+UAeakenq1YNM1UFY.2;2048;154;256;113;1 > (110) CCOC(=O)c1ccc(cc1)S(=O)(=O)N(CC)CC > (110) 0;0000 > (110) 4 > (110) 0 > (110) 6 > (110) 5 > (110) 0 > (110) 1 > (110) 6 > (110) 7 > (110) CCOC(=O)c1ccc(cc1)S(=O)(=O)N(CC)CC $$$$ RDKit 2D 9 9 0 0 0 0 0 0 0 0999 V2000 1.3600 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1000 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8200 3.2300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1200 2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1200 3.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1000 3.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8200 3.2800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5600 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5900 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 9 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 M END > (111) 121.13872 > (111) 0.49 > (111) 0.480;-0P;4.71 > (111) 3.441;-0R;4.71 > (111) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (111) 0.480 > (111) A9V02m246U++Y4IIbIMc8++.AG+0.WKFuAU1Uksi.lY.2;2048;89;256;78;1 > (111) CC(=O)c1ccncc1 > (111) 0;0000 > (111) 2 > (111) 0 > (111) 2 > (111) 2 > (111) 0 > (111) 1 > (111) 1 > (111) 1 > (111) 0.47 > (111) CC(=O)c1ccncc1 $$$$ RDKit 2D 15 15 0 0 0 0 0 0 0 0999 V2000 -2.9000 3.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8900 3.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3800 4.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3700 4.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3600 5.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1100 3.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9900 2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8800 3.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 2.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8800 4.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9000 3.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3900 2.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3900 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3900 2.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9000 1.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 14 2 0 2 3 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 8 11 1 0 6 12 2 0 12 13 1 0 12 14 1 0 14 15 1 0 M CHG 1 8 1 M END > (112) 206.3513 > (112) -0.28 > (112) -0.592;-57P;4.71 > (112) 6.856;-0R;4.71 > (112) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (112) -0.592 > (112) 09I9A57W8s0lXPS6X28FCE..1;2048;66;128;51;1 > (112) Cc1cc(C)c(C[N+](C)(C)C)c(C)c1C > (112) 0;0000 > (112) 0 > (112) 0 > (112) 1 > (112) 1 > (112) 0 > (112) 1 > (112) 2 > (112) 2 > (112) Cc1cc(C)c(C[N+](C)(C)C)c(C)c1C $$$$ RDKit 2D 8 7 0 0 0 0 0 0 0 0999 V2000 1.7600 2.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8800 1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5100 1.5300 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5200 3.2900 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8800 2.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7600 2.4100 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8700 3.9300 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 3 6 1 0 6 7 1 0 6 8 1 0 M END > (113) 132.05776 > (113) 0.63 > (113) 0.326;-0P;4.71 > (113) 1.784;-0R;4.71 > (113) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (113) 0.326 > (113) JMBEgym1bJk.2;2048;37;64;31;1 > (113) OCC(F)(F)C(F)F > (113) 0;0000 > (113) 1 > (113) 1 > (113) 5 > (113) 1 > (113) 1 > (113) 0 > (113) 2 > (113) 2 > (113) OCC(F)(F)C(F)F $$$$ RDKit 2D 14 13 0 0 0 0 0 0 0 0999 V2000 2.6800 2.9700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9600 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9800 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7200 1.5300 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2500 3.4900 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2600 1.7900 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2700 3.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9800 3.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2400 2.0500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7100 4.0100 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9600 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6800 2.5600 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2200 4.2700 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 3 6 1 0 6 7 1 0 6 8 1 0 6 9 1 0 9 10 1 0 9 11 1 0 9 12 1 0 12 13 1 0 12 14 1 0 M END > (114) 232.07336 > (114) 2.56 > (114) 0.796;-0P;4.71 > (114) 2.773;-0R;4.71 > (114) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (114) 0.796 > (114) 2UBIg2.13JFJUE.HfQ9NH...1;2048;47;128;44;1 > (114) OCC(F)(F)C(F)(F)C(F)(F)C(F)F > (114) 0;0000 > (114) 1 > (114) 1 > (114) 9 > (114) 1 > (114) 1 > (114) 0 > (114) 4 > (114) 4 > (114) OCC(F)(F)C(F)(F)C(F)(F)C(F)F $$$$ RDKit 2D 20 19 0 0 0 0 0 0 0 0999 V2000 3.6600 2.9700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9400 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9600 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7000 1.5300 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2300 3.4900 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9800 2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7200 1.7900 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2500 3.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2600 2.0500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2700 4.0100 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9800 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2400 2.3000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7100 4.2700 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9600 3.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2200 2.5600 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6900 4.5300 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9400 3.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6600 3.0800 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2000 4.7900 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 3 6 1 0 6 7 1 0 6 8 1 0 6 9 1 0 9 10 1 0 9 11 1 0 9 12 1 0 12 13 1 0 12 14 1 0 12 15 1 0 15 16 1 0 15 17 1 0 15 18 1 0 18 19 1 0 18 20 1 0 M END > (115) 332.08896 > (115) 4.50 > (115) 1.266;-0P;4.71 > (115) 3.763;-0R;4.71 > (115) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (115) 1.266 > (115) 2UBIgAU1ZJFJWE2HfQ9NH...1;2048;56;128;49;1 > (115) OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F > (115) 0;0000 > (115) 1 > (115) 1 > (115) 13 > (115) 1 > (115) 1 > (115) 0 > (115) 6 > (115) 6 > (115) OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F $$$$ RDKit 2D 35 34 0 0 0 0 0 0 0 0999 V2000 7.1900 3.5600 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4700 2.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7300 1.8600 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4900 3.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7600 4.0800 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2300 2.1200 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5100 3.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7800 4.3400 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2500 2.3800 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5300 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 4.6000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2700 2.6400 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5500 3.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8300 3.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8500 3.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1300 2.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5900 4.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3900 4.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6500 5.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6300 5.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8900 6.8700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3500 5.1600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3300 5.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0500 4.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7700 5.4100 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3200 3.9600 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.7700 3.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4900 4.6800 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.0400 3.2300 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.4900 3.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2100 3.9500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.7600 2.5100 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.2100 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1900 2.7800 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.9400 1.5300 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 6 1 0 4 7 1 0 7 8 1 0 7 9 1 0 7 10 1 0 10 11 1 0 10 12 1 0 10 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 24 26 1 0 24 27 1 0 27 28 1 0 27 29 1 0 27 30 1 0 31 30 1 0 32 30 1 0 33 30 1 0 33 34 1 0 33 35 1 0 M END > (116) 560.23228 > (116) 7.29 > (116) 4.179;-0P;4.71 > (116) 7.760;-0R;4.71 > (116) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (116) 4.179 > (116) 5WBYgE2NJA+JZ.IFaI764+.7SE+E.V2J6.C3.WT0YIk.2;2048;92;256;80;1 > (116) FC(F)C(F)(F)C(F)(F)C(F)(F)COC(=O)CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F > (116) 1;1000 > (116) 4 > (116) 0 > (116) 20 > (116) 4 > (116) 0 > (116) 0 > (116) 14 > (116) 16 > (116) FC(F)C(F)(F)C(F)(F)C(F)(F)COC(=O)CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F $$$$ RDKit 2D 36 35 0 0 0 0 0 0 0 0999 V2000 1.3300 4.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4400 4.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4400 4.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3200 4.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3300 3.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1900 4.5800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0800 4.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9500 4.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4700 3.7100 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.4300 5.4700 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.8400 5.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3400 4.2100 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3200 5.9800 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.7200 5.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2200 4.7200 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.2000 6.4900 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.5900 6.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4700 5.6100 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.5900 7.1300 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4400 3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3200 2.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3000 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 3.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0800 2.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9500 3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4500 2.1700 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4400 3.9400 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8400 3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3400 2.6800 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3200 4.4400 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7200 4.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2200 3.1900 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2000 4.9500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5900 4.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4700 4.0600 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5900 5.5800 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 8 11 1 0 11 12 1 0 11 13 1 0 11 14 1 0 14 15 1 0 14 16 1 0 14 17 1 0 17 18 1 0 17 19 1 0 2 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 25 28 1 0 28 29 1 0 28 30 1 0 28 31 1 0 31 32 1 0 31 33 1 0 31 34 1 0 34 35 1 0 34 36 1 0 M END > (117) 574.25916 > (117) 7.71 > (117) 4.578;-0P;4.71 > (117) 8.224;-0R;4.71 > (117) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (117) 4.578 > (117) 5WBYgE2NJA+JZ.IFaI764V.7SE+E.V2J6.C3.WT0YIk.2;2048;93;256;81;1 > (117) CC(CC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)CC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F > (117) 1;1000 > (117) 4 > (117) 0 > (117) 20 > (117) 4 > (117) 0 > (117) 0 > (117) 14 > (117) 16 > (117) CC(CC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)CC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F $$$$ RDKit 2D 51 50 0 0 0 0 0 0 0 0999 V2000 -0.0300 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0300 2.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 2.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9000 2.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4900 3.4200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0300 4.3000 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 0.8600 4.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7400 4.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 4.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6100 3.7600 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1100 5.6600 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6300 4.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 3.7600 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6300 5.7900 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6600 4.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6400 3.7600 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6600 5.7900 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6800 4.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6600 3.7600 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6800 5.7900 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7000 4.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6800 3.7600 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7000 5.7900 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.7200 4.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6000 4.2600 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.2300 5.6600 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9000 3.7900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 4.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6600 3.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6500 4.8000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1500 2.9000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.6700 3.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6600 4.8000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.6700 2.7700 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6800 3.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6800 4.8000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6800 2.7700 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.7000 3.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6800 4.8000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.7000 2.7700 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.7000 3.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7000 4.8000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.7000 2.7700 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.7200 3.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6000 3.2800 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.2200 4.6700 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5200 5.1800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0100 6.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8900 6.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 6.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0100 7.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 9 12 1 0 12 13 1 0 12 14 1 0 12 15 1 0 15 16 1 0 15 17 1 0 15 18 1 0 18 19 1 0 18 20 1 0 18 21 1 0 21 22 1 0 21 23 1 0 21 24 1 0 24 25 1 0 24 26 1 0 6 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 29 31 1 0 29 32 1 0 32 33 1 0 32 34 1 0 32 35 1 0 35 36 1 0 35 37 1 0 35 38 1 0 38 39 1 0 38 40 1 0 38 41 1 0 41 42 1 0 41 43 1 0 41 44 1 0 44 45 1 0 44 46 1 0 6 47 1 0 47 48 1 0 48 49 1 0 48 50 1 0 48 51 1 0 M END > (118) 836.47726 > (118) 11.06 > (118) 7.285;-59P;4.71 > (118) 12.002;-0R;4.71 > (118) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (118) 7.285 > (118) 2W75g.6+V2+Ju..JW.d8En4F3ED6+V2qU.gJ.WT3YIo.2;2048;96;256;82;1 > (118) CC(C)(C)O[Si](OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)OC(C)(C)C > (118) 2;1001 > (118) 4 > (118) 0 > (118) 29 > (118) 4 > (118) 0 > (118) 0 > (118) 18 > (118) 20 > (118) CC(C)(C)O[Si](OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)OC(C)(C)C $$$$ RDKit 2D 38 38 0 0 0 0 0 0 0 0999 V2000 -7.3000 2.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.3200 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0700 1.5300 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.6100 3.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5900 3.4900 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.8900 2.5100 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.8900 3.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8800 4.2100 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.1600 3.2200 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.1600 4.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1600 4.9300 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.4400 3.9400 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.1800 4.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4600 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4900 4.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2300 3.4700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 4.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2300 5.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9600 6.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7100 5.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4400 4.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4200 4.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1400 5.4100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4000 4.4200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6600 3.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6400 3.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9100 2.4400 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9000 4.1400 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 2.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3600 1.9100 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8900 3.8700 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6100 2.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8600 1.6400 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8600 3.6000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5900 2.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3000 1.6400 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.3000 3.0800 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 6 1 0 4 7 1 0 7 8 1 0 7 9 1 0 7 10 1 0 10 11 1 0 10 12 1 0 10 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 22 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 27 29 1 0 27 30 1 0 31 30 1 0 32 30 1 0 33 30 1 0 33 34 1 0 33 35 1 0 33 36 1 0 36 37 1 0 36 38 1 0 M END > (119) 594.2494 > (119) 8.06 > (119) 4.960;-0P;4.71 > (119) 8.880;-0R;4.71 > (119) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (119) 4.960 > (119) 5m7qg1VRdo3JU4IFj.BsCU1RAL+E.X2Ri.bDYmT0YJo.2;2048;144;256;109;1 > (119) FC(F)C(F)(F)C(F)(F)C(F)(F)COC(=O)c1ccccc1C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F > (119) 1;1000 > (119) 4 > (119) 0 > (119) 20 > (119) 4 > (119) 0 > (119) 1 > (119) 12 > (119) 14 > (119) FC(F)C(F)(F)C(F)(F)C(F)(F)COC(=O)c1ccccc1C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F $$$$ RDKit 2D 15 17 0 0 0 0 0 0 0 0999 V2000 0.5100 4.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2500 3.9300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7200 3.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4200 4.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4000 4.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6700 3.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9600 2.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9800 2.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2500 1.9700 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7300 2.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4200 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4000 1.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6700 2.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9600 3.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9900 3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 15 1 0 2 3 1 0 3 8 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 15 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 M END > (120) 213.30308 > (120) 4.37 > (120) 4.632;-0P;4.71 > (120) 6.661;-0R;4.71 > (120) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (120) 4.632 > (120) 0a6GrQ16AkcMsfQ5+cV.Mou5Gm1w6GaYNGljZ3o+kHg.2;2048;134;256;105;1 > (120) CN1c2ccccc2Sc3ccccc13 > (120) 0;0000 > (120) 2 > (120) 0 > (120) 2 > (120) 1 > (120) 0 > (120) 3 > (120) 0 > (120) 0 > (120) CN1c2ccccc2Sc3ccccc13 $$$$ RDKit 2D 16 18 0 0 0 0 0 0 0 0999 V2000 -0.2100 5.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5100 4.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2500 3.9300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7200 3.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4200 4.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4000 4.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6700 3.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9600 2.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9800 2.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2500 1.9700 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7300 2.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4200 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4000 1.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6700 2.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9600 3.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9900 3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 16 1 0 3 4 1 0 4 9 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 16 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 M END > (121) 227.32996 > (121) 4.86 > (121) 5.161;-0P;4.71 > (121) 7.125;-0R;4.71 > (121) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (121) 5.161 > (121) 0i6GrQ96AkdMsfQ5+cZ.Mou5mm1wAmaoNGljZ3o+kHg.2;2048;146;256;113;1 > (121) CCN1c2ccccc2Sc3ccccc13 > (121) 1;0001 > (121) 2 > (121) 0 > (121) 2 > (121) 1 > (121) 0 > (121) 3 > (121) 1 > (121) 1 > (121) CCN1c2ccccc2Sc3ccccc13 $$$$ RDKit 2D 20 22 0 0 0 0 0 0 0 0999 V2000 2.3400 5.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3600 5.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1000 4.4700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8400 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8100 4.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2500 2.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2700 2.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5800 2.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6000 2.5100 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3400 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1300 3.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1100 2.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8200 3.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5500 4.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5700 4.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1300 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8000 3.4200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0600 2.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5200 4.1400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 17 1 0 3 4 1 0 4 9 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 17 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 14 18 1 0 18 19 2 0 18 20 1 0 M CHG 2 18 1 20 -1 M END > (122) 288.32696 > (122) 0.26 > (122) 3.087;-57P;4.71 > (122) 7.770;-0R;4.71 > (122) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (122) 3.087 > (122) 0i60aE+6BkVMWP21.63.QAe1WuEE6I4Y.HViVVE3kGA.IJDKkcUm0ULWZtNC86.11BzE.CkG8+FbTATkrm++C...1;2048;213;512;182;1 > (122) CCN1c2ccccc2S(=O)c3cc(ccc13)[N+](=O)[O-] > (122) 0;0000 > (122) 4 > (122) 0 > (122) 6 > (122) 5 > (122) 0 > (122) 3 > (122) 2 > (122) 2 > (122) CCN1c2ccccc2S(=O)c3cc(ccc13)[N+](=O)[O-] $$$$ RDKit 2D 16 18 0 0 0 0 0 0 0 0999 V2000 0.5100 5.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2500 4.4700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9900 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9600 4.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6700 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4000 2.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4200 2.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7300 2.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2500 2.5100 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5100 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9800 3.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9600 2.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6700 3.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4000 4.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4200 4.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7200 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 16 1 0 2 3 1 0 3 8 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 16 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 M END > (123) 229.30248 > (123) 2.15 > (123) 2.680;-0P;4.71 > (123) 6.694;-0R;4.71 > (123) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (123) 2.680 > (123) 0a7GrQ16AkcNsvSLFcX.Mou5qu1w6GaYNGljhBo+kHg.2;2048;153;256;117;1 > (123) CN1c2ccccc2S(=O)c3ccccc13 > (123) 0;0000 > (123) 2 > (123) 0 > (123) 3 > (123) 2 > (123) 0 > (123) 3 > (123) 0 > (123) 0 > (123) CN1c2ccccc2S(=O)c3ccccc13 $$$$ RDKit 2D 18 20 0 0 0 0 0 0 0 0999 V2000 3.7800 3.2800 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7600 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2600 4.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7700 5.0400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2500 4.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 5.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2500 5.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7600 4.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7500 4.1600 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2600 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2700 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7800 2.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2800 1.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2800 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7700 2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7600 2.3900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2500 3.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 18 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 17 2 0 8 9 1 0 9 10 1 0 10 15 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 M END > (124) 275.75824 > (124) 3.76 > (124) 4.189;-0P;4.71 > (124) 7.652;-0R;4.71 > (124) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (124) 4.189 > (124) 0a6KaE+.2kVNUDQH.67.T2d08m+E6u4YeGYXlBE1EGA603Hos6lm0kDW3pND4M6136RO7Ck06++UVRQEGs++4...1;2048;194;512;175;1 > (124) ClCC(=O)c1ccc2Sc3ccccc3Nc2c1 > (124) 0;0000 > (124) 3 > (124) 1 > (124) 4 > (124) 2 > (124) 1 > (124) 3 > (124) 2 > (124) 2 > (124) ClCC(=O)c1ccc2Sc3ccccc3Nc2c1 $$$$ RDKit 2D 24 26 0 0 0 0 0 0 0 0999 V2000 4.0100 3.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0300 2.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 3.5900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5900 2.8700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0300 4.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7700 5.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5900 4.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6100 4.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1100 4.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0900 4.4900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3200 3.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6000 2.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8600 1.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8300 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5400 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3000 3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0300 3.9400 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.0100 3.6700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7700 4.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4900 5.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2200 6.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2400 6.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5200 6.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8000 5.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 3 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 24 1 0 10 11 1 0 11 16 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 24 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 M CHG 2 3 1 4 -1 M END > (125) 344.47784 > (125) 0.26 > (125) 4.142;-59P;4.71 > (125) 9.999;-0R;4.71 > (125) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (125) 4.142 > (125) 0i60aEFM2kVSUP.5.A3.M2e1muEEcE4Y.GUfXVM+kGA++35KkcYu0V5WZtN40AUH16TE8CkGO33YD2QkrE++C...1;2048;199;512;176;1 > (125) CC[N+]([O-])(CC)CCCN1c2ccccc2S(=O)c3ccccc13 > (125) 0;0000 > (125) 3 > (125) 0 > (125) 5 > (125) 4 > (125) 0 > (125) 3 > (125) 6 > (125) 6 > (125) CC[N+]([O-])(CC)CCCN1c2ccccc2S(=O)c3ccccc13 $$$$ RDKit 2D 18 20 0 0 0 0 0 0 0 0999 V2000 2.0000 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.4100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0100 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0300 3.2900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 4.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 5.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 5.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 5.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 5.0300 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5200 4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0300 3.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5200 2.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9800 3.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0400 3.2600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5500 4.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 18 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 18 1 0 9 10 1 0 10 11 1 0 11 16 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 M END > (126) 257.31288 > (126) 5.01 > (126) 4.606;-0P;4.71 > (126) 7.314;-0R;4.71 > (126) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (126) 4.606 > (126) 0a6maGN.2kUNc9I10MB.OYf08m0EMK4YeGYfVHE1EGA..B1os7omXk5m3n6S00.1.7xE.Ck.M0+U1QQEGk+14...1;2048;197;512;169;1 > (126) COC(=O)c1cccc2Sc3ccccc3Nc12 > (126) 0;0000 > (126) 4 > (126) 1 > (126) 4 > (126) 3 > (126) 1 > (126) 3 > (126) 1 > (126) 2 > (126) COC(=O)c1cccc2Sc3ccccc3Nc12 $$$$ RDKit 2D 21 23 0 0 0 0 0 0 0 0999 V2000 -0.7500 5.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2600 5.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7700 5.9100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7600 4.1500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7700 4.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2800 5.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2900 5.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7900 4.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2800 3.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2900 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7700 2.4100 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2300 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7600 1.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2600 2.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2500 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2800 2.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7900 1.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7800 3.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7900 3.3300 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 17 1 0 4 5 1 0 5 10 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 17 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 15 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 M END > (127) 317.79552 > (127) 2.34 > (127) 2.440;-0P;4.71 > (127) 8.615;-0R;4.71 > (127) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (127) 2.440 > (127) 0i6KaEF.YkVNUDQH.6D2T2d08m+E6u4YeGYflBI1kGA813Hosclm0kDWZpPD4M6H36TP7CkG8++odRQELs++C...1;2048;232;512;200;1 > (127) CC(=O)N1c2ccccc2Sc3ccc(cc13)C(=O)CCl > (127) 0;0000 > (127) 3 > (127) 0 > (127) 5 > (127) 3 > (127) 0 > (127) 3 > (127) 2 > (127) 3 > (127) CC(=O)N1c2ccccc2Sc3ccc(cc13)C(=O)CCl $$$$ RDKit 2D 21 24 0 0 0 0 0 0 0 0999 V2000 -0.4100 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1300 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1200 1.9800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8700 3.2300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6100 3.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5800 3.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2900 4.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0200 5.3400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0400 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3500 4.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3700 5.1800 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3700 4.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1000 3.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8100 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7800 3.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0600 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0300 4.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2900 5.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5700 5.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5900 5.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3500 4.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 13 1 0 4 5 1 0 5 10 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 21 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 21 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 M END > (128) 291.37336 > (128) 3.58 > (128) 3.776;-0P;4.71 > (128) 8.849;-0R;4.71 > (128) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (128) 3.776 > (128) 0iNGrQP6RkdNsfQL1sZ2Spu5qm1wAmaoNGlzZ3w1kHg.2;2048;169;256;130;1 > (128) CC(=O)N1c2ccccc2Sc3c1ccc4ccccc34 > (128) 0;0000 > (128) 2 > (128) 0 > (128) 3 > (128) 2 > (128) 0 > (128) 4 > (128) 0 > (128) 1 > (128) CC(=O)N1c2ccccc2Sc3c1ccc4ccccc34 $$$$ RDKit 2D 19 22 0 0 0 0 0 0 0 0999 V2000 -4.0500 2.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6200 3.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6200 3.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0500 2.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4500 1.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4500 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0300 2.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3500 1.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5800 2.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 1.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3200 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2300 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0500 2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9300 3.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0100 4.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1800 3.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2500 3.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4400 3.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5400 3.5200 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 4 7 1 0 7 19 1 0 7 8 2 0 8 9 1 0 9 18 2 0 9 10 1 0 10 11 2 0 11 16 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 M END > (129) 261.34708 > (129) 5.11 > (129) 5.352;-0P;4.71 > (129) 8.174;-0R;4.71 > (129) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (129) 5.352 > (129) K1UH2YB63E.W+kA+3+U4QcU0.G.k1WI8J2fscJIVsq2.+V90sI1W0+.y+.L+E8mkpCI.UcE971Z042NUAJE1CU..1;2048;183;512;160;1 > (129) c1ccc(cc1)c2nc3cc4ccccc4cc3s2 > (129) 1;0001 > (129) 2 > (129) 0 > (129) 2 > (129) 1 > (129) 0 > (129) 4 > (129) 1 > (129) 1 > (129) c1ccc(cc1)c2nc3cc4ccccc4cc3s2 $$$$ RDKit 2D 11 12 0 0 0 0 0 0 0 0999 V2000 2.3200 3.0400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3400 2.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0800 1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1000 1.5300 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6200 2.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6000 1.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3200 2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0500 3.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0500 3.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3500 3.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 3.4900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 11 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 10 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 M END > (130) 165.21572 > (130) 1.10 > (130) 1.277;-0P;4.71 > (130) 4.649;-0R;4.71 > (130) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (130) 1.277 > (130) 0ec45I6U3W3QkB2CM622PUYG6ml.OFK..FtVk1o9YS21331KWU.WUGZWb+H+K..1BAJE+4.G0+5273AERc++a...1;2048;180;512;163;1 > (130) O=C1CSc2ccccc2N1 > (130) 0;0000 > (130) 2 > (130) 1 > (130) 3 > (130) 2 > (130) 1 > (130) 2 > (130) 0 > (130) 0 > (130) O=C1CSc2ccccc2N1 $$$$ RDKit 2D 14 15 0 0 0 0 0 0 0 0999 V2000 -3.0300 2.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0500 1.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3400 2.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5900 3.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5700 3.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2900 3.1100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3500 2.3300 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 0.3700 3.0500 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 1.3500 2.7800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5900 1.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5700 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2900 2.2400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0300 3.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0600 3.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 3 7 1 0 7 8 1 0 8 9 1 0 9 14 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 M END > (131) 330.14732 > (131) -2.22 > (131) 1.826;-59P;4.71 > (131) 6.788;-42R;4.71 > (131) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (131) 1.826 > (131) 707+A1mFgUVPhd.JGa6UU5..a.ZqAoWEEG.3Eck.U4c.2;2048;93;256;79;1 > (131) C1CN(CCO1)[Se][Se]N2CCOCC2 > (131) 0;0000 > (131) 4 > (131) 0 > (131) 6 > (131) 4 > (131) 0 > (131) 2 > (131) 3 > (131) 3 > (131) C1CN(CCO1)[Se][Se]N2CCOCC2 $$$$ RDKit 2D 7 6 0 0 0 0 0 0 0 0999 V2000 -1.5200 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0100 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5100 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 1.5300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5200 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 2 0 M END > (132) 102.13628 > (132) 0.34 > (132) 0.440;-0P;4.71 > (132) 2.860;-0R;4.71 > (132) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (132) 0.440 > (132) kS5lI4FnaVU.2;2048;37;64;28;1 > (132) CCN(CC)N=O > (132) 0;0000 > (132) 2 > (132) 0 > (132) 3 > (132) 3 > (132) 0 > (132) 0 > (132) 3 > (132) 3 > (132) 0.47 > (132) CCN(CC)N=O $$$$ RDKit 2D 9 8 0 0 0 0 0 0 0 0999 V2000 2.3200 1.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6000 2.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 2.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1000 3.0400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0800 2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3400 1.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3200 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1700 4.0200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5500 4.7400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 4 8 1 0 8 9 2 0 M END > (133) 130.19004 > (133) 1.33 > (133) 1.498;-0P;4.71 > (133) 3.787;-0R;4.71 > (133) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (133) 1.498 > (133) pS5lK4FvaVU.2;2048;45;64;32;1 > (133) CCCN(CCC)N=O > (133) 0;0000 > (133) 2 > (133) 0 > (133) 3 > (133) 3 > (133) 0 > (133) 0 > (133) 5 > (133) 5 > (133) 1.36 > (133) CCCN(CCC)N=O $$$$ RDKit 2D 11 10 0 0 0 0 0 0 0 0999 V2000 1.8600 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6000 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3200 3.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3600 3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6200 4.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3400 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3200 3.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 2.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0900 4.4700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8300 5.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 5 10 1 0 10 11 2 0 M END > (134) 158.2438 > (134) 2.16 > (134) 2.296;-0P;4.71 > (134) 4.715;-0R;4.71 > (134) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (134) 2.296 > (134) U.3lG4.v0V1Js7.E+58M0U..1;2048;46;128;39;1 > (134) CC(C)CN(CC(C)C)N=O > (134) 0;0000 > (134) 2 > (134) 0 > (134) 3 > (134) 3 > (134) 0 > (134) 0 > (134) 5 > (134) 5 > (134) 2.29 > (134) CC(C)CN(CC(C)C)N=O $$$$ RDKit 2D 9 8 0 0 0 0 0 0 0 0999 V2000 2.3200 1.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3400 1.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 2.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3600 2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0800 2.7800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0600 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3200 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8100 3.7600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5300 4.4800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 5 8 1 0 8 9 2 0 M END > (135) 130.19004 > (135) 1.33 > (135) 1.498;-0P;4.71 > (135) 3.787;-0R;4.71 > (135) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (135) 1.498 > (135) U.3lG4En0V1Jsd.I+5PM0...1;2048;50;128;42;1 > (135) CCCCN(CC)N=O > (135) 0;0000 > (135) 2 > (135) 0 > (135) 3 > (135) 3 > (135) 0 > (135) 0 > (135) 5 > (135) 5 > (135) 1.57 > (135) CCCCN(CC)N=O $$$$ RDKit 2D 19 18 0 0 0 0 0 0 0 0999 V2000 -0.0000 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8800 2.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8800 3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7500 3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7500 4.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6300 5.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5200 4.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8800 5.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8800 6.0800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8800 6.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7600 6.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7600 7.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8800 5.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 4.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6300 5.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7500 6.5900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7500 7.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 5 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 11 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 9 18 1 0 18 19 2 0 M END > (136) 270.45884 > (136) 6.09 > (136) 6.528;-0P;4.71 > (136) 8.425;-0R;4.71 > (136) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (136) 6.528 > (136) U.3lKSEv0X1Jsd2I+5TM0U..1;2048;63;128;50;1 > (136) CCCCC(CC)CN(CC(CC)CCCC)N=O > (136) 1;0001 > (136) 2 > (136) 0 > (136) 3 > (136) 3 > (136) 0 > (136) 0 > (136) 13 > (136) 13 > (136) CCCCC(CC)CN(CC(CC)CCCC)N=O $$$$ RDKit 2D 10 10 0 0 0 0 0 0 0 0999 V2000 0.8700 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6100 2.5100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3300 3.2300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.9600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3700 2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6100 3.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5900 3.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3100 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0500 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0800 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 2 5 1 0 5 10 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 M END > (137) 136.1534 > (137) 1.49 > (137) 1.831;-0P;4.71 > (137) 3.980;-0R;4.71 > (137) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (137) 1.831 > (137) V4RHTa.lCw03y9OI+1WFSE..1;2048;74;128;57;1 > (137) CN(N=O)c1ccccc1 > (137) 0;0000 > (137) 2 > (137) 0 > (137) 3 > (137) 3 > (137) 0 > (137) 1 > (137) 2 > (137) 2 > (137) CN(N=O)c1ccccc1 $$$$ RDKit 2D 8 8 0 0 0 0 0 0 0 0999 V2000 -1.8200 2.7200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1000 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1200 2.2700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5700 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5500 1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8200 2.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1100 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1400 3.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 8 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 M END > (138) 114.14728 > (138) 0.72 > (138) 0.455;-0P;4.71 > (138) 3.146;-0R;4.71 > (138) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (138) 0.455 > (138) U.ZlKCEv0X1zsfBQF59M0...1;2048;71;128;55;1 > (138) O=NN1CCCCC1 > (138) 0;0000 > (138) 2 > (138) 0 > (138) 3 > (138) 3 > (138) 0 > (138) 1 > (138) 1 > (138) 1 > (138) 0.36 > (138) O=NN1CCCCC1 $$$$ RDKit 2D 8 8 0 0 0 0 0 0 0 0999 V2000 -1.8200 2.7200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1000 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1200 2.2700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5700 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5500 1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8200 2.7800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1100 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1400 3.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 8 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 M END > (139) 116.1198 > (139) -0.43 > (139) -0.744;-0P;4.71 > (139) 2.835;-0R;4.71 > (139) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (139) -0.744 > (139) Z0RtSLEnfd1Pw7JmXb8l0...1;2048;82;128;63;1 > (139) O=NN1CCOCC1 > (139) 0;0000 > (139) 3 > (139) 0 > (139) 4 > (139) 4 > (139) 0 > (139) 1 > (139) 1 > (139) 1 > (139) -0.44 > (139) O=NN1CCOCC1 $$$$ RDKit 2D 16 15 0 0 0 0 0 0 0 0999 V2000 -3.5500 5.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5400 5.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0300 6.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0200 6.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5100 7.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5100 7.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0200 8.5700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0100 6.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0300 6.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5300 5.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5500 5.9300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0100 5.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5100 4.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9900 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4900 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9700 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 M END > (140) 228.2884 > (140) 4.16 > (140) 3.958;-0P;4.71 > (140) 6.247;-0R;4.71 > (140) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (140) 3.958 > (140) b0dxMY8P47+hZEIG1wdNj...1;2048;65;128;57;1 > (140) CCCCOC(=O)C=CC(=O)OCCCC > (140) 0;0000 > (140) 4 > (140) 0 > (140) 4 > (140) 4 > (140) 0 > (140) 0 > (140) 8 > (140) 10 > (140) CCCCOC(=O)C=CC(=O)OCCCC $$$$ RDKit 2D 5 4 0 0 0 0 0 0 0 0999 V2000 -0.1000 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3600 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3400 2.7700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3600 3.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3400 2.9600 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 M END > (141) 138.94862 > (141) 0.43 > (141) 0.059;-0P;4.71 > (141) 2.071;-0R;4.71 > (141) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (141) 0.059 > (141) KM9lQIz187o.2;2048;34;64;31;1 > (141) OC(=O)CBr > (141) 0;0000 > (141) 1 > (141) 1 > (141) 3 > (141) 2 > (141) 1 > (141) 0 > (141) 1 > (141) 1 > (141) 0.41 > (141) OC(=O)CBr $$$$ RDKit 2D 5 4 0 0 0 0 0 0 0 0999 V2000 -0.1000 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3600 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3400 2.7700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3600 3.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3400 2.9600 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 M END > (142) 94.49732 > (142) 0.34 > (142) -0.081;-0P;4.71 > (142) 1.785;-0R;4.71 > (142) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (142) -0.081 > (142) Qu9xQ2w1.7U.2;2048;34;64;28;1 > (142) OC(=O)CCl > (142) 0;0000 > (142) 1 > (142) 1 > (142) 3 > (142) 2 > (142) 1 > (142) 0 > (142) 1 > (142) 1 > (142) 0.22 > (142) OC(=O)CCl $$$$ RDKit 2D 13 13 0 0 0 0 0 0 0 0999 V2000 2.2000 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9500 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6600 3.2300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9600 2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2800 4.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5400 4.9900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9500 3.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6600 2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4000 1.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4300 1.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7300 2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 3 5 6 1 0 6 7 2 0 6 8 1 0 8 13 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 M END > (143) 176.17172 > (143) 1.20 > (143) 1.609;-0P;4.71 > (143) 4.895;-0R;4.71 > (143) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (143) 1.609 > (143) U07mBW+3Ac3+V5II0Ic087+3CG+.YWYEeMb1UUN02Fo.2;2048;93;256;80;1 > (143) OC(=O)C=CC(=O)c1ccccc1 > (143) 0;0000 > (143) 2 > (143) 1 > (143) 3 > (143) 3 > (143) 1 > (143) 1 > (143) 3 > (143) 3 > (143) 1.53 > (143) OC(=O)C=CC(=O)c1ccccc1 $$$$ RDKit 2D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.5700 4.4500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1600 3.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1200 3.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8400 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5700 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5800 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1400 2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1200 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8400 3.2400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3800 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 7 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 M END > (144) 137.13812 > (144) 1.36 > (144) 1.208;-0P;4.71 > (144) 3.710;-0R;4.71 > (144) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (144) 1.208 > (144) .4znD4+ZAs4dWPSl5UgVSE..1;2048;76;128;59;1 > (144) Nc1ccccc1C(=O)O > (144) 0;0000 > (144) 2 > (144) 2 > (144) 3 > (144) 3 > (144) 3 > (144) 1 > (144) 1 > (144) 1 > (144) 1.21 > (144) Nc1ccccc1C(=O)O $$$$ RDKit 2D 10 10 0 0 0 0 0 0 0 0999 V2000 -2.0300 2.5400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 2.5400 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 3.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0100 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0100 2.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 1.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5100 1.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0300 2.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5200 3.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5100 3.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 2 5 1 0 5 10 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 M END > (145) 158.09354 > (145) 0.52 > (145) 0.535;-0P;4.71 > (145) 3.785;-0R;4.71 > (145) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (145) 0.535 > (145) V0JnBwU86l4+0UuEMUW+Qk..1;2048;63;128;45;1 > (145) OP(=O)(O)c1ccccc1 > (145) 0;0000 > (145) 1 > (145) 2 > (145) 4 > (145) 3 > (145) 2 > (145) 1 > (145) 1 > (145) 1 > (145) 0.54 > (145) OP(=O)(O)c1ccccc1 $$$$ RDKit 2D 10 10 0 0 0 0 0 0 0 0999 V2000 -2.0300 2.5400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 2.5400 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0100 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 3.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0100 2.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 1.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5100 1.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0300 2.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5200 3.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5100 3.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 10 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 M END > (146) 158.17784 > (146) -1.17 > (146) -0.645;-0P;4.71 > (146) 3.714;-42R;4.71 > (146) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (146) -0.645 > (146) .8Lrg...Mu.9TOSEo.4VAk..1;2048;64;128;47;1 > (146) OS(=O)(=O)c1ccccc1 > (146) 0;0000 > (146) 2 > (146) 1 > (146) 4 > (146) 3 > (146) 1 > (146) 1 > (146) 1 > (146) 1 > (146) OS(=O)(=O)c1ccccc1 $$$$ RDKit 2D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.0100 1.5300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5200 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5200 2.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0300 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5100 4.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 4.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0100 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 3.2900 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 2.2800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0300 3.2900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 4.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 7 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 M END > (147) 173.19252 > (147) -2.08 > (147) -1.872;-0P;4.71 > (147) 4.083;-42R;4.71 > (147) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (147) -1.872 > (147) .8Trj8.UQu.9TTSEo.aVQk..1;2048;82;128;58;1 > (147) Nc1ccccc1S(=O)(=O)O > (147) 0;0000 > (147) 3 > (147) 2 > (147) 5 > (147) 4 > (147) 3 > (147) 1 > (147) 1 > (147) 1 > (147) Nc1ccccc1S(=O)(=O)O $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 2.6700 3.1600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 3.4200 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9600 4.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4300 2.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7100 3.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9700 3.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6900 2.5100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6700 2.7800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4200 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2300 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2100 4.4600 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5100 4.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4700 4.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7700 5.8900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7500 6.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0400 6.6100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 14 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 7 11 1 0 11 12 1 0 11 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 15 17 1 0 M CHG 4 8 1 10 -1 15 1 17 -1 M END > (148) 282.6178 > (148) -5.29 > (148) -0.846;-57P;4.71 > (148) 5.429;-42R;4.71 > (148) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (148) -0.846 > (148) F5Bqb..8QY+BvNKEE4mWSw1TYyEV6U4k0pkbpdEpMH2.2;2048;142;256;107;1 > (148) OS(=O)(=O)c1cc([N+](=O)[O-])c(Cl)c(c1)[N+](=O)[O-] > (148) 0;0000 > (148) 6 > (148) 1 > (148) 11 > (148) 9 > (148) 1 > (148) 1 > (148) 3 > (148) 3 > (148) OS(=O)(=O)c1cc([N+](=O)[O-])c(Cl)c(c1)[N+](=O)[O-] $$$$ RDKit 2D 9 9 0 0 0 0 0 0 0 0999 V2000 1.3600 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1000 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8200 3.2300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1200 2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1200 3.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1000 3.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8200 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5600 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5900 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 9 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 M END > (149) 122.12344 > (149) 1.87 > (149) 1.885;-0P;4.71 > (149) 3.341;-0R;4.71 > (149) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (149) 1.885 > (149) .4pnA4+36k4dWOSF5UAVCE..1;2048;58;128;48;1 > (149) OC(=O)c1ccccc1 > (149) 0;0000 > (149) 1 > (149) 1 > (149) 2 > (149) 2 > (149) 1 > (149) 1 > (149) 1 > (149) 1 > (149) 1.87 > (149) OC(=O)c1ccccc1 $$$$ RDKit 2D 13 13 0 0 0 0 0 0 0 0999 V2000 -2.6700 2.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9500 3.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2200 4.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9700 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2600 4.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7100 3.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9700 2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2500 2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7300 2.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4600 1.6100 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9500 2.5100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2100 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6700 3.2300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 9 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 12 2 0 11 13 1 0 M CHG 2 11 1 13 -1 M END > (150) 201.5658 > (150) -0.21 > (150) 1.985;-57P;4.71 > (150) 4.444;-0R;4.71 > (150) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (150) 1.985 > (150) .5BnD0VDAU33d9IED0hWSAVD2OHU8W4EupajlkMmEFY.2;2048;126;256;106;1 > (150) OC(=O)c1ccc(cc1Cl)[N+](=O)[O-] > (150) 0;0000 > (150) 3 > (150) 1 > (150) 6 > (150) 5 > (150) 1 > (150) 1 > (150) 2 > (150) 2 > (150) OC(=O)c1ccc(cc1Cl)[N+](=O)[O-] $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 3.5300 3.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5100 3.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0100 4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9900 4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4900 5.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5200 5.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0300 4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5200 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0200 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5100 1.5300 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.0200 2.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5300 1.5400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5200 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5300 3.3100 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.0100 4.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 5.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0200 5.9100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 6.7900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 15 2 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 1 0 11 13 2 0 13 14 1 0 13 15 1 0 5 16 1 0 16 17 2 0 16 18 1 0 M END > (151) 289.15776 > (151) 4.90 > (151) 4.635;-0P;4.71 > (151) 7.538;-0R;4.71 > (151) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (151) 4.635 > (151) .GDygc+H6d7JdMIE0K68OJIZJnHG3WZIMIjTwUvHIlo.2;2048;139;256;111;1 > (151) CCCCC(=Cc1cc(Cl)c(O)c(Cl)c1)C(=O)O > (151) 0;0000 > (151) 2 > (151) 2 > (151) 5 > (151) 3 > (151) 2 > (151) 1 > (151) 5 > (151) 5 > (151) CCCCC(=Cc1cc(Cl)c(O)c(Cl)c1)C(=O)O $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 0.2400 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7700 2.4100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2400 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7700 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2700 4.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2700 4.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7700 5.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7800 5.0400 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -2.2600 5.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7600 6.7900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2500 5.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7300 6.7900 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.7400 5.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 4.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7700 4.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2600 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2700 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7800 4.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2800 5.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2700 5.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 3 5 6 1 0 6 14 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 10 2 0 10 11 1 0 10 12 1 0 12 13 1 0 12 14 2 0 4 15 1 0 15 16 1 0 16 21 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (152) 506.07848 > (152) 6.18 > (152) 5.246;-0P;4.71 > (152) 10.288;-0R;4.71 > (152) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (152) 5.246 > (152) E0DeAihFMcFpVIIs0wsROHobRHb0+WZkOQj9wkPHQpw.2;2048;150;256;123;1 > (152) OC(=O)C(=Cc1cc(I)c(O)c(I)c1)Cc2ccccc2 > (152) 2;1001 > (152) 2 > (152) 2 > (152) 5 > (152) 3 > (152) 2 > (152) 2 > (152) 4 > (152) 4 > (152) OC(=O)C(=Cc1cc(I)c(O)c(I)c1)Cc2ccccc2 $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 3.5300 3.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5100 3.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0100 4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9900 4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4900 5.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5200 5.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0300 4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5200 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0200 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5100 1.5300 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -2.0200 2.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5300 1.5400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5200 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5300 3.3100 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -2.0100 4.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 5.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0200 5.9100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 6.7900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 15 2 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 1 0 11 13 2 0 13 14 1 0 13 15 1 0 5 16 1 0 16 17 2 0 16 18 1 0 M END > (153) 472.06136 > (153) 5.95 > (153) 5.415;-0P;4.71 > (153) 9.168;-0R;4.71 > (153) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (153) 5.415 > (153) E0DyAgBF6c7pVEIs0y6BOHIbJHXG+WZoMIjDgUv1Ilw.2;2048;138;256;113;1 > (153) CCCCC(=Cc1cc(I)c(O)c(I)c1)C(=O)O > (153) 1;0001 > (153) 2 > (153) 2 > (153) 5 > (153) 3 > (153) 2 > (153) 1 > (153) 5 > (153) 5 > (153) CCCCC(=Cc1cc(I)c(O)c(I)c1)C(=O)O $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 3.7900 2.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7700 2.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2700 3.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2500 3.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 4.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2700 4.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7700 5.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 5.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2900 4.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2700 4.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7800 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2800 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7900 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2800 2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 3.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2600 5.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7600 5.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7600 6.7800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 3 8 9 1 0 9 15 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 7 16 1 0 16 17 2 0 16 18 1 0 M END > (154) 248.322 > (154) 4.59 > (154) 4.526;-0P;4.71 > (154) 7.483;-0R;4.71 > (154) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (154) 4.526 > (154) .0DyAc+F6c7JVEIE0K66OFIZJH1u+WZIMojDgUz1Ilo.2;2048;122;256;101;1 > (154) CCCCCCC(=Cc1ccc(O)cc1)C(=O)O > (154) 0;0000 > (154) 2 > (154) 2 > (154) 3 > (154) 3 > (154) 2 > (154) 1 > (154) 7 > (154) 7 > (154) CCCCCCC(=Cc1ccc(O)cc1)C(=O)O $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -0.2700 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2400 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2600 2.4100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2700 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2400 4.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2600 4.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7600 5.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7700 5.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2800 5.9200 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.2700 4.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2900 4.1600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7600 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2600 2.3900 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2800 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7600 4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7700 4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2800 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2900 3.2800 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -2.7800 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 3 5 6 1 0 6 14 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 10 2 0 10 11 1 0 10 12 1 0 12 13 1 0 12 14 2 0 4 15 1 0 15 21 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 M END > (155) 523.94716 > (155) 6.30 > (155) 5.610;-0P;4.71 > (155) 10.072;-0R;4.71 > (155) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (155) 5.610 > (155) .XDeAyBtscllmIpn1yQ38FKZRH54DeZESRb9wUNHGto.2;2048;157;256;128;1 > (155) OC(=O)C(=Cc1cc(Br)c(O)c(Br)c1)c2ccc(I)cc2 > (155) 2;1001 > (155) 2 > (155) 2 > (155) 6 > (155) 3 > (155) 2 > (155) 2 > (155) 3 > (155) 3 > (155) OC(=O)C(=Cc1cc(Br)c(O)c(Br)c1)c2ccc(I)cc2 $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -0.2700 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2400 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2600 2.4100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2700 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2400 4.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2600 4.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7600 5.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7700 5.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2800 5.9200 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2700 4.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2900 4.1600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7600 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2600 2.3900 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2800 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7600 4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7700 4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2800 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2900 3.2800 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -2.7800 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 3 5 6 1 0 6 14 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 10 2 0 10 11 1 0 10 12 1 0 12 13 1 0 12 14 2 0 4 15 1 0 15 21 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 M END > (156) 435.04456 > (156) 5.81 > (156) 5.210;-0P;4.71 > (156) 9.501;-0R;4.71 > (156) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (156) 5.210 > (156) .mDegiBH6dFluQJm0yQ5eJ4ZRnH2BeZEMRbTwUNHGto.2;2048;155;256;125;1 > (156) OC(=O)C(=Cc1cc(Cl)c(O)c(Cl)c1)c2ccc(I)cc2 > (156) 1;0001 > (156) 2 > (156) 2 > (156) 6 > (156) 3 > (156) 2 > (156) 2 > (156) 3 > (156) 3 > (156) OC(=O)C(=Cc1cc(Cl)c(O)c(Cl)c1)c2ccc(I)cc2 $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 -0.2700 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2400 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2600 2.4100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2700 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2400 4.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2600 4.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7600 5.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7700 5.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2800 5.9200 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 3.2700 4.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2900 4.1600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7600 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2600 2.3900 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2800 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7600 4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7700 4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2800 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2900 3.2800 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -2.7800 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 3 5 6 1 0 6 14 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 10 2 0 10 11 1 0 10 12 1 0 12 13 1 0 12 14 2 0 4 15 1 0 15 21 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 M END > (157) 617.94816 > (157) 6.86 > (157) 5.990;-0P;4.71 > (157) 11.131;-0R;4.71 > (157) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (157) 5.990 > (157) EWDeAiBF6cFlmIJu0yQ38H4bRHX4BeZkMRb9gUNHOtw.2;2048;142;256;120;1 > (157) OC(=O)C(=Cc1cc(I)c(O)c(I)c1)c2ccc(I)cc2 > (157) 2;1001 > (157) 2 > (157) 2 > (157) 6 > (157) 3 > (157) 2 > (157) 2 > (157) 3 > (157) 3 > (157) OC(=O)C(=Cc1cc(I)c(O)c(I)c1)c2ccc(I)cc2 $$$$ RDKit 2D 13 13 0 0 0 0 0 0 0 0999 V2000 -1.2000 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4600 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7400 3.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2400 2.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4800 1.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4600 1.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1800 2.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1600 2.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9200 3.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9500 3.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4400 2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7000 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1600 2.0400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 10 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 9 2 0 9 10 1 0 2 11 1 0 11 12 2 0 11 13 1 0 M END > (158) 178.1876 > (158) 2.14 > (158) 1.881;-0P;4.71 > (158) 5.164;-0R;4.71 > (158) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (158) 1.881 > (158) .0DeAc+F6c+JVEIE0I668F2ZJH1.+WZEMIb9gUP1Elo.2;2048;94;256;84;1 > (158) CC(=Cc1ccc(O)cc1)C(=O)O > (158) 0;0000 > (158) 2 > (158) 2 > (158) 3 > (158) 3 > (158) 2 > (158) 1 > (158) 2 > (158) 2 > (158) CC(=Cc1ccc(O)cc1)C(=O)O $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 0.0400 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2300 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9500 1.7900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 3.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2200 4.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 4.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 5.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2100 6.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9400 7.3900 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.1700 6.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4300 5.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4100 4.8900 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.7200 4.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9800 3.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4800 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7200 4.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6900 4.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4100 4.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1500 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1800 3.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 3 5 6 1 0 6 13 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 10 2 0 10 11 1 0 11 12 1 0 11 13 2 0 13 14 1 0 4 15 1 0 15 20 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (159) 398.0506 > (159) 5.13 > (159) 4.767;-0P;4.71 > (159) 8.766;-0R;4.71 > (159) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (159) 4.767 > (159) +XDeAu+tsclFmIpH5K6.8FKhBHD0DeZkSRb9wUNHGto.2;2048;148;256;120;1 > (159) OC(=O)C(=Cc1cc(Br)cc(Br)c1O)c2ccccc2 > (159) 0;0000 > (159) 2 > (159) 2 > (159) 5 > (159) 3 > (159) 2 > (159) 2 > (159) 3 > (159) 3 > (159) OC(=O)C(=Cc1cc(Br)cc(Br)c1O)c2ccccc2 $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -0.7700 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2600 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 2.4100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7700 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2600 4.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 4.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2500 5.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2700 5.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7800 5.9200 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.7700 4.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7900 4.1600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2600 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7600 2.3900 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.2500 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2700 4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2800 4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7900 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2900 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2900 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 3 5 6 1 0 6 14 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 10 2 0 10 11 1 0 10 12 1 0 12 13 1 0 12 14 2 0 4 15 1 0 15 20 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (160) 398.0506 > (160) 5.13 > (160) 4.487;-0P;4.71 > (160) 8.766;-0R;4.71 > (160) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (160) 4.487 > (160) .XDeAu+tsclFmIpH1K6.8FKZRH54DeZESRb9wUNHGto.2;2048;142;256;117;1 > (160) OC(=O)C(=Cc1cc(Br)c(O)c(Br)c1)c2ccccc2 > (160) 0;0000 > (160) 2 > (160) 2 > (160) 5 > (160) 3 > (160) 2 > (160) 2 > (160) 3 > (160) 3 > (160) OC(=O)C(=Cc1cc(Br)c(O)c(Br)c1)c2ccccc2 $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -0.7700 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2600 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 2.4100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7700 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2600 4.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 4.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2500 5.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2700 5.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7800 5.9200 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7700 4.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7900 4.1600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2600 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7600 2.3900 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2500 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2700 4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2800 4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7900 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2900 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2900 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 3 5 6 1 0 6 14 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 10 2 0 10 11 1 0 10 12 1 0 12 13 1 0 12 14 2 0 4 15 1 0 15 20 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (161) 309.148 > (161) 4.64 > (161) 4.087;-0P;4.71 > (161) 8.194;-0R;4.71 > (161) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (161) 4.087 > (161) .mDege+H6dFFuQJG0K60eJ4ZRnH2BeZEMRbTwUNHGto.2;2048;140;256;114;1 > (161) OC(=O)C(=Cc1cc(Cl)c(O)c(Cl)c1)c2ccccc2 > (161) 0;0000 > (161) 2 > (161) 2 > (161) 5 > (161) 3 > (161) 2 > (161) 2 > (161) 3 > (161) 3 > (161) OC(=O)C(=Cc1cc(Cl)c(O)c(Cl)c1)c2ccccc2 $$$$ RDKit 2D 18 19 0 0 0 0 0 0 0 0999 V2000 1.3300 4.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3500 4.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0900 5.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3700 3.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1000 3.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8900 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1400 1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1100 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8300 2.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5700 3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2900 3.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6000 3.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3500 4.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5900 5.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5700 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2900 4.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0300 3.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0600 3.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 3 5 6 1 0 6 12 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 12 2 0 4 13 1 0 13 18 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (162) 240.25848 > (162) 3.35 > (162) 2.920;-0P;4.71 > (162) 7.212;-0R;4.71 > (162) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (162) 2.920 > (162) .WDWAe+F6cJFmIJG0K7.8F4ZBH1.ReZMMRb9gUNHHto.2;2048;119;256;102;1 > (162) OC(=O)C(=Cc1cccc(O)c1)c2ccccc2 > (162) 0;0000 > (162) 2 > (162) 2 > (162) 3 > (162) 3 > (162) 2 > (162) 2 > (162) 3 > (162) 3 > (162) OC(=O)C(=Cc1cccc(O)c1)c2ccccc2 $$$$ RDKit 2D 24 25 0 0 0 0 0 0 0 0999 V2000 0.0300 1.5300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2900 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4300 3.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1700 4.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8500 4.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1200 5.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4000 6.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5800 5.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8600 4.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8300 4.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5400 5.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5200 5.1100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2700 6.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3000 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0400 7.5800 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0600 7.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7900 8.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0300 7.8400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5500 3.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2800 2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5400 4.0100 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2700 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 4.2800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 3.0300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 20 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 3 7 8 1 0 8 14 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 15 17 2 0 15 18 1 0 5 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 21 23 2 0 21 24 1 0 M END > (163) 370.40704 > (163) -1.42 > (163) -3.594;-0P;4.71 > (163) 9.043;-42R;4.71 > (163) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (163) -3.594 > (163) E47qbU1.wUk7tNGOG.ucOs0LYy+U6C4UOlqfgdEJ9vo.2;2048;132;256;107;1 > (163) Nc1ccc(C=Cc2ccc(N)cc2S(=O)(=O)O)c(c1)S(=O)(=O)O > (163) 0;0000 > (163) 6 > (163) 4 > (163) 10 > (163) 8 > (163) 6 > (163) 2 > (163) 4 > (163) 4 > (163) Nc1ccc(C=Cc2ccc(N)cc2S(=O)(=O)O)c(c1)S(=O)(=O)O $$$$ RDKit 2D 10 9 0 0 0 0 0 0 0 0999 V2000 2.3200 2.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3400 2.7100 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6100 3.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0800 1.7300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3600 2.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3600 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3400 2.5100 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 3.4900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3200 2.7700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6000 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 M END > (164) 190.19804 > (164) -2.89 > (164) -2.050;-40P;4.71 > (164) 3.156;-42R;4.71 > (164) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (164) -2.050 > (164) .01vU2+0IV3fVsml3.2W0U..1;2048;46;128;40;1 > (164) OS(=O)(=O)CCS(=O)(=O)O > (164) 0;0000 > (164) 4 > (164) 2 > (164) 8 > (164) 6 > (164) 2 > (164) 0 > (164) 3 > (164) 3 > (164) OS(=O)(=O)CCS(=O)(=O)O $$$$ RDKit 2D 13 13 0 0 0 0 0 0 0 0999 V2000 -0.8900 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6300 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3500 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 3.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0900 4.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1700 5.4300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 4.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7900 4.9100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3400 3.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3200 2.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6000 3.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8600 4.9700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3200 3.2600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 9 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 4 11 1 0 11 12 2 0 11 13 1 0 M END > (165) 194.1412 > (165) -2.72 > (165) -2.692;-0P;4.71 > (165) 3.737;-0R;4.71 > (165) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (165) -2.692 > (165) V4NaDUSNEc3JZX2l1OA6E+EsKFf.MUMJsU6BtMvG4IY.2;2048;116;256;98;1 > (165) OC1OC(C(O)C(O)C1O)C(=O)O > (165) 0;0000 > (165) 6 > (165) 5 > (165) 7 > (165) 7 > (165) 5 > (165) 1 > (165) 1 > (165) 1 > (165) -2.57 > (165) OC1OC(C(O)C(O)C1O)C(=O)O $$$$ RDKit 2D 5 4 0 0 0 0 0 0 0 0999 V2000 1.3400 1.7900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3600 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3600 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0900 3.2300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3400 1.9800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 M END > (166) 76.05196 > (166) -1.07 > (166) -1.043;-0P;4.71 > (166) 1.447;-0R;4.71 > (166) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (166) -1.043 > (166) IM7lA2w1E7U.2;2048;25;64;22;1 > (166) OCC(=O)O > (166) 0;0000 > (166) 2 > (166) 2 > (166) 3 > (166) 3 > (166) 2 > (166) 0 > (166) 1 > (166) 1 > (166) -1.11 > (166) OCC(=O)O $$$$ RDKit 2D 8 7 0 0 0 0 0 0 0 0999 V2000 0.8800 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8800 2.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7600 3.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0100 4.0600 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.8800 2.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8800 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7600 3.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 6 1 0 6 7 2 0 6 8 1 0 M END > (167) 181.02926 > (167) 1.76 > (167) 1.516;-0P;4.71 > (167) 3.462;-0R;4.71 > (167) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (167) 1.516 > (167) 2.9o6211.7FBV.3F1u6t0k..1;2048;43;128;40;1 > (167) CC(C)C(Br)C(=O)O > (167) 0;0000 > (167) 1 > (167) 1 > (167) 3 > (167) 2 > (167) 1 > (167) 0 > (167) 2 > (167) 2 > (167) CC(C)C(Br)C(=O)O $$$$ RDKit 2D 15 16 0 0 0 0 0 0 0 0999 V2000 -2.5300 2.5300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5100 2.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4900 2.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0100 3.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4900 4.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0100 5.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0200 5.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5200 4.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0100 3.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.5400 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 3.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5300 2.5400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 11 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 11 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 5 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 M END > (168) 223.2524 > (168) -0.91 > (168) -0.698;-0P;4.71 > (168) 5.771;-42R;4.71 > (168) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (168) -0.698 > (168) .0Nqb2..RU.7NNGEG.WYMkW5Yu.k6F4U0lknY7.16F2.2;2048;90;256;78;1 > (168) Nc1ccc(c2ccccc12)S(=O)(=O)O > (168) 0;0000 > (168) 3 > (168) 2 > (168) 5 > (168) 4 > (168) 3 > (168) 2 > (168) 1 > (168) 1 > (168) Nc1ccc(c2ccccc12)S(=O)(=O)O $$$$ RDKit 2D 27 29 0 0 0 0 0 0 0 0999 V2000 -4.2800 4.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7800 5.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7700 5.0100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2600 5.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7600 6.7800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2500 5.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7300 6.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3100 6.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8100 7.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2900 8.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7100 8.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2300 7.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 5.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2500 4.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7400 3.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2500 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2300 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2400 3.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7700 4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2500 5.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2700 3.2700 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2700 4.2800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2800 3.2700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2600 2.2600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 12 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 6 13 1 0 13 23 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 22 1 0 16 17 1 0 17 18 1 0 17 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 20 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 M END > (169) 387.41312 > (169) 2.19 > (169) 1.615;-40P;4.71 > (169) 10.015;-42R;4.71 > (169) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (169) 1.615 > (169) +0Aaik.ETUV6UP2+0662S6Y1Wu.EcE5U.lctc1I1Yn2.+j02Ed3W.U5YZdFc9e.1+6Iw2C.10N.cH0CEZU3V5...1;2048;175;512;160;1 > (169) CCOC(=O)N(c1ccccc1)c2ccc3c(O)cc(cc3c2)S(=O)(=O)O > (169) 0;0000 > (169) 5 > (169) 2 > (169) 8 > (169) 7 > (169) 2 > (169) 3 > (169) 4 > (169) 6 > (169) CCOC(=O)N(c1ccccc1)c2ccc3c(O)cc(cc3c2)S(=O)(=O)O $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 -2.7000 3.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7200 3.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4600 4.7100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4800 4.9700 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 5.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2200 3.9900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7600 3.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4700 4.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4400 4.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7000 3.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9800 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2400 1.5300 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 2.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 5.2300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7600 6.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7400 6.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 13 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 4 14 1 0 14 15 1 0 15 16 1 0 M END > (170) 263.6605 > (170) 1.82 > (170) 2.778;-59P;4.71 > (170) 6.501;-42R;4.71 > (170) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (170) 2.778 > (170) Uuh0T6W1AVZ+fvGI8.g4PYkDQHNUQU5Nk6Uio2MEUTo.2;2048;126;256;104;1 > (170) CCOP(=O)(Nc1cccc(Cl)c1)OCC > (170) 0;0000 > (170) 3 > (170) 1 > (170) 6 > (170) 4 > (170) 1 > (170) 1 > (170) 6 > (170) 6 > (170) CCOP(=O)(Nc1cccc(Cl)c1)OCC $$$$ RDKit 2D 9 9 0 0 0 0 0 0 0 0999 V2000 1.3600 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1000 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8200 3.2300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1200 2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1200 3.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1000 3.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8200 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5600 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5900 2.0500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 9 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 M END > (171) 123.11124 > (171) 0.69 > (171) 1.219;-0P;4.71 > (171) 3.130;-0R;4.71 > (171) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (171) 1.219 > (171) 29VWAm.LAU2+Y0Iob2QUO+36arF.00SVu2a1UkQi.lY.2;2048;103;256;89;1 > (171) OC(=O)c1ccccn1 > (171) 0;0000 > (171) 2 > (171) 1 > (171) 3 > (171) 3 > (171) 1 > (171) 1 > (171) 1 > (171) 1 > (171) OC(=O)c1ccccn1 $$$$ RDKit 2D 6 5 0 0 0 0 0 0 0 0999 V2000 0.1000 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3600 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3400 2.7700 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.3600 3.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3400 2.9600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0900 4.2100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 M END > (172) 152.9755 > (172) 0.85 > (172) 0.588;-0P;4.71 > (172) 2.535;-0R;4.71 > (172) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (172) 0.588 > (172) LMPlQIzX87o.2;2048;38;64;34;1 > (172) CC(Br)C(=O)O > (172) 0;0000 > (172) 1 > (172) 1 > (172) 3 > (172) 2 > (172) 1 > (172) 0 > (172) 1 > (172) 1 > (172) 0.92 > (172) CC(Br)C(=O)O $$$$ RDKit 2D 6 5 0 0 0 0 0 0 0 0999 V2000 0.1000 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3600 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3400 2.7700 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3600 3.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3400 2.9600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0900 4.2100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 M END > (173) 108.5242 > (173) 0.76 > (173) 0.448;-0P;4.71 > (173) 2.249;-0R;4.71 > (173) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (173) 0.448 > (173) RuPxQ2y907U.2;2048;39;64;33;1 > (173) CC(Cl)C(=O)O > (173) 0;0000 > (173) 1 > (173) 1 > (173) 3 > (173) 2 > (173) 1 > (173) 0 > (173) 1 > (173) 1 > (173) CC(Cl)C(=O)O $$$$ RDKit 2D 6 5 0 0 0 0 0 0 0 0999 V2000 -0.8800 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8800 2.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7600 3.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8800 2.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7600 3.0200 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 M END > (174) 108.5242 > (174) 0.83 > (174) 0.398;-0P;4.71 > (174) 2.249;-0R;4.71 > (174) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (174) 0.398 > (174) JvPpQYy10BU.2;2048;39;64;33;1 > (174) OC(=O)CCCl > (174) 0;0000 > (174) 1 > (174) 1 > (174) 3 > (174) 2 > (174) 1 > (174) 0 > (174) 2 > (174) 2 > (174) 0.41 > (174) OC(=O)CCCl $$$$ RDKit 2D 7 6 0 0 0 0 0 0 0 0999 V2000 0.8800 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8800 2.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7600 3.0400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0100 4.0600 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.8800 2.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7600 3.0500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 M END > (175) 231.87156 > (175) 1.19 > (175) 1.071;-0P;4.71 > (175) 3.312;-0R;4.71 > (175) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (175) 1.071 > (175) rMPlQIzX87o.2;2048;42;64;35;1 > (175) OC(=O)C(Br)CBr > (175) 0;0000 > (175) 1 > (175) 1 > (175) 4 > (175) 2 > (175) 1 > (175) 0 > (175) 2 > (175) 2 > (175) OC(=O)C(Br)CBr $$$$ RDKit 2D 12 12 0 0 0 0 0 0 0 0999 V2000 -1.7500 1.5700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7500 2.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6200 3.0900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8700 3.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8700 4.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8800 4.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8700 3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0100 2.5500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 2.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7400 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 3.0400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 9 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 10 12 1 0 M END > (176) 167.12104 > (176) 0.57 > (176) 1.298;-0P;4.71 > (176) 3.783;-0R;4.71 > (176) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (176) 1.298 > (176) 29VWAq.LAU2+Y0Iob4QUS+3AazF.00SVuAa1WkQi.lY.2;2048;112;256;96;1 > (176) OC(=O)c1cccc(n1)C(=O)O > (176) 0;0000 > (176) 3 > (176) 2 > (176) 5 > (176) 5 > (176) 2 > (176) 1 > (176) 2 > (176) 2 > (176) OC(=O)c1cccc(n1)C(=O)O $$$$ RDKit 2D 12 12 0 0 0 0 0 0 0 0999 V2000 2.2100 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9500 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6700 3.2300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9700 2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7300 3.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2500 3.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9700 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7100 2.3100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2600 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9500 3.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6700 2.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2100 4.5200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 9 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 7 10 1 0 10 11 2 0 10 12 1 0 M END > (177) 167.12104 > (177) 0.57 > (177) 1.298;-0P;4.71 > (177) 3.783;-0R;4.71 > (177) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (177) 1.298 > (177) 2PVXQm.LBVI+a9Jor2QUO+3AazH.8WSVuYb1akRi.lY.2;2048;133;256;110;1 > (177) OC(=O)c1ccc(nc1)C(=O)O > (177) 0;0000 > (177) 3 > (177) 2 > (177) 5 > (177) 5 > (177) 2 > (177) 1 > (177) 2 > (177) 2 > (177) OC(=O)c1ccc(nc1)C(=O)O $$$$ RDKit 2D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.5100 1.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0100 2.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0200 2.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 3.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 4.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 5.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5100 5.0600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0100 4.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4800 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0200 2.4100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 9 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 M END > (178) 167.12104 > (178) -0.12 > (178) -0.242;-0P;4.71 > (178) 3.783;-0R;4.71 > (178) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (178) -0.242 > (178) 2PVXAm25cVI+a0IIr2Qc8++AYO1G.WK+u2Y1Yksi.lo.2;2048;112;256;92;1 > (178) OC(=O)c1ccncc1C(=O)O > (178) 0;0000 > (178) 3 > (178) 2 > (178) 5 > (178) 5 > (178) 2 > (178) 1 > (178) 2 > (178) 2 > (178) OC(=O)c1ccncc1C(=O)O $$$$ RDKit 2D 6 5 0 0 0 0 0 0 0 0999 V2000 0.1000 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3600 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3400 2.7700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3600 3.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3400 2.9600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0900 4.2100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 4 6 1 0 M END > (179) 88.06296 > (179) -1.24 > (179) -0.884;-40P;4.71 > (179) 1.793;-0R;4.71 > (179) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (179) -0.884 > (179) JMNlA2z107U.2;2048;29;64;26;1 > (179) CC(=O)C(=O)O > (179) 0;0000 > (179) 2 > (179) 1 > (179) 3 > (179) 3 > (179) 1 > (179) 0 > (179) 1 > (179) 1 > (179) CC(=O)C(=O)O $$$$ RDKit 2D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.8200 2.7700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1000 3.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3700 4.4700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1200 3.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5900 3.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5600 3.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8200 2.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1000 1.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1200 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6100 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 9 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 M END > (180) 138.12284 > (180) 2.24 > (180) 2.187;-0P;4.71 > (180) 3.494;-0R;4.71 > (180) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (180) 2.187 > (180) .SrrA4+J6o4dmOSl5UAVCE..1;2048;72;128;56;1 > (180) OC(=O)c1ccccc1O > (180) 0;0000 > (180) 2 > (180) 2 > (180) 3 > (180) 3 > (180) 2 > (180) 1 > (180) 1 > (180) 1 > (180) 2.26 > (180) OC(=O)c1ccccc1O $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 0.8600 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0300 2.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9000 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0100 3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8800 3.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8800 4.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8800 4.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 5.0400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6300 4.5200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 6.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8700 3.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 3.0100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7500 5.0600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7500 6.0700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6300 4.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 12 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 8 12 1 0 12 13 1 0 6 14 1 0 14 15 2 0 14 16 1 0 M CHG 4 9 1 11 -1 14 1 16 -1 M END > (181) 228.11804 > (181) -2.52 > (181) 2.319;-57P;4.71 > (181) 4.717;-0R;4.71 > (181) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (181) 2.319 > (181) .aDqDW+RAaY3U1JEK1iUS65D3HFV605MeZbbtoMXmFY.2;2048;135;256;109;1 > (181) OC(=O)c1cc(cc([N+](=O)[O-])c1O)[N+](=O)[O-] > (181) 0;0000 > (181) 6 > (181) 2 > (181) 9 > (181) 9 > (181) 2 > (181) 1 > (181) 3 > (181) 3 > (181) OC(=O)c1cc(cc([N+](=O)[O-])c1O)[N+](=O)[O-] $$$$ RDKit 2D 13 13 0 0 0 0 0 0 0 0999 V2000 -1.7500 1.5700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7500 2.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6200 3.0900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8700 3.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8700 4.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8800 4.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8700 3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 2.5400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7400 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 3.0400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0100 2.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0300 1.5400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 12 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 8 12 1 0 12 13 1 0 M CHG 2 9 1 11 -1 M END > (182) 183.12044 > (182) -0.14 > (182) 2.409;-57P;4.71 > (182) 4.106;-0R;4.71 > (182) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (182) 2.409 > (182) .aDqDW+RAWY3U1JE41iUS65D3HFU605.eZbbdoMXmFY.2;2048;123;256;103;1 > (182) OC(=O)c1cccc([N+](=O)[O-])c1O > (182) 0;0000 > (182) 4 > (182) 2 > (182) 6 > (182) 6 > (182) 2 > (182) 1 > (182) 2 > (182) 2 > (182) OC(=O)c1cccc([N+](=O)[O-])c1O $$$$ RDKit 2D 13 13 0 0 0 0 0 0 0 0999 V2000 2.6200 3.0400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 3.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 4.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8700 3.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0100 3.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8700 3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8800 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8700 2.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7500 3.5600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7400 4.5700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6200 3.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 9 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 6 11 1 0 11 12 2 0 11 13 1 0 M CHG 2 11 1 13 -1 M END > (183) 183.12044 > (183) -0.14 > (183) 2.409;-57P;4.71 > (183) 4.106;-0R;4.71 > (183) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (183) 2.409 > (183) .aDqDW+RAWY3U1JE41iUS65D3HFU6056eZabtoMXkFY.2;2048;123;256;103;1 > (183) OC(=O)c1cc(ccc1O)[N+](=O)[O-] > (183) 0;0000 > (183) 4 > (183) 2 > (183) 6 > (183) 6 > (183) 2 > (183) 1 > (183) 2 > (183) 2 > (183) OC(=O)c1cc(ccc1O)[N+](=O)[O-] $$$$ RDKit 2D 8 7 0 0 0 0 0 0 0 0999 V2000 -2.0300 2.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0200 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5100 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5100 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0200 4.1700 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.0100 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4900 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0300 2.4100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 2 0 6 8 1 0 M END > (184) 181.02926 > (184) 1.83 > (184) 1.646;-0P;4.71 > (184) 3.462;-0R;4.71 > (184) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (184) 1.646 > (184) 2.9oA211.7FBVUJF1u6t0E..1;2048;46;128;42;1 > (184) CCCC(Br)C(=O)O > (184) 0;0000 > (184) 1 > (184) 1 > (184) 3 > (184) 2 > (184) 1 > (184) 0 > (184) 3 > (184) 3 > (184) CCCC(Br)C(=O)O $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -3.9300 4.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0600 4.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0900 3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2000 2.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2100 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3300 3.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4400 2.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3200 4.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1800 4.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4400 4.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4400 5.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4400 4.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3300 4.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1700 3.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0600 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9300 3.9800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0700 5.5100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 6.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 7.0300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3300 5.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 9 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 20 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 M END > (185) 281.35196 > (185) 0.08 > (185) 0.227;-20P;4.71 > (185) 7.408;-0R;4.71 > (185) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (185) 0.227 > (185) 26dZgi2N.V+RlV2Q0RM6KVEM2EXhQUkKdq61M3O0aEU.2;2048;110;256;92;1 > (185) CC1CC(C)C(=O)C(C1)C(O)CC2CC(=O)NC(=O)C2 > (185) 0;0000 > (185) 4 > (185) 2 > (185) 5 > (185) 5 > (185) 2 > (185) 2 > (185) 3 > (185) 3 > (185) 0.55 > (185) CC1CC(C)C(=O)C(C1)C(O)CC2CC(=O)NC(=O)C2 $$$$ RDKit 2D 18 19 0 0 0 0 0 0 0 0999 V2000 3.1600 3.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1800 3.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9500 2.3400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9800 2.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2500 2.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7400 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4700 3.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4400 2.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7000 1.9900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1600 3.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2100 4.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9200 4.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2200 4.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 3.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4700 4.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7300 5.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0500 5.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 15 1 0 2 3 1 0 3 4 1 0 4 5 2 3 5 14 1 0 5 6 1 0 6 7 2 3 7 8 1 0 8 9 2 0 8 10 1 0 7 11 1 0 11 12 2 0 11 13 1 0 13 14 2 3 14 15 1 0 15 16 1 0 13 17 1 0 6 18 1 0 M END > (186) 250.25116 > (186) 0.45 > (186) 1.219;-0P;4.71 > (186) 5.919;-40R;4.71 > (186) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (186) 1.219 > (186) +W7Yg4VPAEVgdcI+0Ycom8Ewk1bxt26b2623IcFCIHE2.z.PZ7CFU0Rh.3K+.+cKp+bmMR61rBlOnjXs0g1+XE..1;2048;225;512;199;1 > (186) CC1OC=C2C(=C(C(=O)O)C(=O)C(=C2C1C)C)O > (186) 0;0000 > (186) 4 > (186) 2 > (186) 5 > (186) 5 > (186) 2 > (186) 2 > (186) 1 > (186) 1 > (186) CC1OC=C2C(=C(C(=O)O)C(=O)C(=C2C1C)C)O $$$$ RDKit 2D 8 7 0 0 0 0 0 0 0 0999 V2000 2.6400 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7600 2.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8800 1.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8800 1.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7600 2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7500 3.0700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6400 1.5500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 M END > (187) 117.14788 > (187) 0.96 > (187) 0.883;-0P;4.71 > (187) 3.054;-0R;4.71 > (187) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (187) 0.883 > (187) X0hw646n0V+ZUVIE5c8M4...1;2048;50;128;44;1 > (187) CCCCOC(=O)N > (187) 0;0000 > (187) 2 > (187) 1 > (187) 3 > (187) 3 > (187) 2 > (187) 0 > (187) 3 > (187) 4 > (187) 0.85 > (187) CCCCOC(=O)N $$$$ RDKit 2D 14 14 0 0 0 0 0 0 0 0999 V2000 -3.1600 3.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4400 4.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7000 5.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9900 5.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0200 5.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7600 4.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4800 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2200 2.7700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2400 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0200 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4800 3.2300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4600 2.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1800 3.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1600 3.4200 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 7 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 M END > (188) 213.66352 > (188) 3.04 > (188) 2.142;-0P;4.71 > (188) 5.593;-0R;4.71 > (188) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (188) 2.142 > (188) +4TaD.+FSU+1cNJI80g2SeF54G1U6maE6Eink5Q1wFo.2;2048;122;256;99;1 > (188) Cc1ccccc1NC(=O)OCCCl > (188) 0;0000 > (188) 2 > (188) 1 > (188) 4 > (188) 3 > (188) 1 > (188) 1 > (188) 3 > (188) 5 > (188) Cc1ccccc1NC(=O)OCCCl $$$$ RDKit 2D 13 13 0 0 0 0 0 0 0 0999 V2000 -3.2900 1.5300 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7800 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7700 2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2600 3.2800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2400 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2700 4.1600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2600 2.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2800 2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7700 1.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7800 1.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2900 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7900 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7800 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 13 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 M END > (189) 199.63664 > (189) 2.50 > (189) 2.203;-0P;4.71 > (189) 5.129;-0R;4.71 > (189) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (189) 2.203 > (189) +4RaD..FSU+1cNJI00g2SeF54G+U6kaE6Ecmk1Q1oFo.2;2048;106;256;89;1 > (189) ClCCOC(=O)Nc1ccccc1 > (189) 0;0000 > (189) 2 > (189) 1 > (189) 4 > (189) 3 > (189) 1 > (189) 1 > (189) 3 > (189) 5 > (189) ClCCOC(=O)Nc1ccccc1 $$$$ RDKit 2D 9 8 0 0 0 0 0 0 0 0999 V2000 -2.8100 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8300 1.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5700 2.7700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5900 3.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3300 4.0100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1300 2.3100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1100 2.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8300 1.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8100 2.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 M END > (190) 129.15888 > (190) 1.29 > (190) 1.145;-0P;4.71 > (190) 3.492;-0R;4.71 > (190) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (190) 1.145 > (190) V0Bt6aUn1V+dsVKO5Z8.5...1;2048;60;128;49;1 > (190) CCOC(=O)NCC=C > (190) 0;0000 > (190) 2 > (190) 1 > (190) 3 > (190) 3 > (190) 1 > (190) 0 > (190) 3 > (190) 5 > (190) CCOC(=O)NCC=C $$$$ RDKit 2D 8 8 0 0 0 0 0 0 0 0999 V2000 -2.0200 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0100 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5200 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4900 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0200 2.4000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5100 3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 8 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 M END > (191) 124.20652 > (191) 3.23 > (191) 3.034;-0P;4.71 > (191) 3.959;-0R;4.71 > (191) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (191) 3.034 > (191) .8ILA2+.6k.VvMSE5.A+Ck..1;2048;48;128;40;1 > (191) Cc1ccc(S)cc1 > (191) 0;0000 > (191) 1 > (191) 1 > (191) 1 > (191) 0 > (191) 0 > (191) 1 > (191) 0 > (191) 0 > (191) Cc1ccc(S)cc1 $$$$ RDKit 2D 26 27 0 0 0 0 0 0 0 0999 V2000 2.1600 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2800 2.0400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4000 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2900 3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4200 3.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4300 4.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3100 5.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3200 6.0600 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4400 6.5700 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4400 6.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4400 5.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3100 4.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1800 5.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1700 6.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2900 6.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2800 7.5500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3900 8.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1600 8.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0600 4.5300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0600 3.5100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9400 5.0400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1800 4.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1700 3.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0600 5.0400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0600 6.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9400 4.5200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 23 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 15 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 16 18 1 0 13 19 1 0 19 20 2 0 19 21 1 0 7 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 24 26 1 0 M CHG 8 1 -1 2 1 16 1 18 -1 19 1 21 -1 24 1 26 -1 M END > (192) 398.3338 > (192) -5.22 > (192) 2.852;-57P;4.71 > (192) 9.258;-0R;4.71 > (192) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (192) 2.852 > (192) .CRG57+7hYF5udIkm0UWQs1D4mMV6A4F4plbblMVHN2.2;2048;123;256;105;1 > (192) [O-][N+](=O)c1ccc(SSc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])c(c1)[N+](=O)[O-] > (192) 1;0100 > (192) 10 > (192) 0 > (192) 14 > (192) 12 > (192) 0 > (192) 2 > (192) 7 > (192) 7 > (192) [O-][N+](=O)c1ccc(SSc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])c(c1)[N+](=O)[O-] $$$$ RDKit 2D 14 15 0 0 0 0 0 0 0 0999 V2000 1.4400 3.9800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6400 1.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6400 1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1000 2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3900 3.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4900 2.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5200 2.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5300 2.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6800 3.7900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4600 3.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1000 2.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5500 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5800 1.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 6 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 2 7 1 0 7 8 3 0 8 9 1 0 9 14 1 0 9 10 1 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 M END > (193) 194.27372 > (193) 2.55 > (193) 2.202;-0P;4.71 > (193) 5.568;-0R;4.71 > (193) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (193) 2.202 > (193) U17ICg.XBVFpe.1qDh8M0U..1;2048;65;128;50;1 > (193) OC1(CCCC1)C#CC2(O)CCCC2 > (193) 0;0000 > (193) 2 > (193) 2 > (193) 2 > (193) 2 > (193) 2 > (193) 2 > (193) 0 > (193) 0 > (193) OC1(CCCC1)C#CC2(O)CCCC2 $$$$ RDKit 2D 27 30 0 0 0 0 0 0 0 0999 V2000 -1.0900 3.0100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3700 3.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3500 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5900 4.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5700 5.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2900 4.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0300 3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0600 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3700 4.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 3.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1200 2.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1600 1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1300 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8600 2.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6000 3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0900 5.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8100 6.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5500 7.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4300 7.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1300 6.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8800 5.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3500 4.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0400 3.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0200 4.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2900 5.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5800 5.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6100 5.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 8 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 2 9 1 0 9 10 1 0 10 15 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 9 16 1 0 16 21 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 9 22 1 0 22 27 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 M END > (194) 348.4442 > (194) 6.69 > (194) 6.135;-41P;4.71 > (194) 11.186;-0R;4.71 > (194) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (194) 6.135 > (194) EW1H207AdU5VU5IIWGc.8VV3Am+0.W2EeMb1c.M98Fg.2;2048;88;256;81;1 > (194) O=C(c1ccccc1)C(c2ccccc2)(c3ccccc3)c4ccccc4 > (194) 1;0001 > (194) 1 > (194) 0 > (194) 1 > (194) 1 > (194) 0 > (194) 4 > (194) 5 > (194) 5 > (194) O=C(c1ccccc1)C(c2ccccc2)(c3ccccc3)c4ccccc4 $$$$ RDKit 2D 6 5 0 0 0 0 0 0 0 0999 V2000 1.7600 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8800 2.0400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8800 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8700 3.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7600 1.5400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 M END > (195) 88.1094 > (195) -1.77 > (195) -1.530;-0P;4.71 > (195) 2.342;-0R;4.71 > (195) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (195) -1.530 > (195) IOBFY5TmWVU.2;2048;34;64;28;1 > (195) CNCC(=O)N > (195) 0;0000 > (195) 2 > (195) 2 > (195) 3 > (195) 3 > (195) 3 > (195) 0 > (195) 2 > (195) 2 > (195) CNCC(=O)N $$$$ RDKit 2D 16 17 0 0 0 0 0 0 0 0999 V2000 -1.3700 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1100 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1300 2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5900 2.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5700 2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8300 3.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 3.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5100 2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2400 1.8300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2600 1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8300 3.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5400 4.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2600 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2400 4.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5100 3.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8000 2.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 3 4 5 1 0 5 10 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 2 11 1 0 11 16 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 M END > (196) 209.24748 > (196) 2.47 > (196) 2.367;-0P;4.71 > (196) 6.694;-0R;4.71 > (196) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (196) 2.367 > (196) 29ZO2y+4MeJFZ4IIbIsUOFFZAG3.VWqFuQj9YoPi2lo.2;2048;145;256;109;1 > (196) O=C(C=Cc1cccnc1)c2ccccc2 > (196) 0;0000 > (196) 2 > (196) 0 > (196) 2 > (196) 2 > (196) 0 > (196) 2 > (196) 3 > (196) 3 > (196) O=C(C=Cc1cccnc1)c2ccccc2 $$$$ RDKit 2D 16 17 0 0 0 0 0 0 0 0999 V2000 -1.3700 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1100 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1300 2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5900 2.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5700 2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8300 3.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 3.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5100 2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2400 1.8300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2600 1.5600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8300 3.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5400 4.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2600 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2400 4.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5100 3.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8000 2.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 3 4 5 1 0 5 10 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 2 11 1 0 11 16 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 M END > (197) 209.24748 > (197) 2.47 > (197) 2.367;-0P;4.71 > (197) 6.542;-0R;4.71 > (197) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (197) 2.367 > (197) Y9VG2y+4QcJ+Z4IIbIsUOFFZiGp.5XyFuQjfglRi2lo.2;2048;153;256;116;1 > (197) O=C(C=Cc1ccccn1)c2ccccc2 > (197) 0;0000 > (197) 2 > (197) 0 > (197) 2 > (197) 2 > (197) 0 > (197) 2 > (197) 3 > (197) 3 > (197) O=C(C=Cc1ccccn1)c2ccccc2 $$$$ RDKit 2D 18 19 0 0 0 0 0 0 0 0999 V2000 -0.0700 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0600 2.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9600 2.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4600 1.6600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8400 3.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6900 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5700 3.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5800 4.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7100 4.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8400 4.0400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5700 3.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0600 4.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5800 3.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0600 4.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0700 4.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5800 3.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0800 2.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0800 2.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 10 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 2 11 1 0 11 12 2 0 11 13 1 0 13 18 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (198) 241.28964 > (198) 1.56 > (198) 1.435;-0P;4.71 > (198) 7.033;-0R;4.71 > (198) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (198) 1.435 > (198) 2DdGAnnL6UJ3ZKJybJQsSlZBinF.0WSNyCb1okSy6pY.2;2048;157;256;126;1 > (198) CC(C(O)c1ccccn1)C(=O)c2ccccc2 > (198) 0;0000 > (198) 3 > (198) 1 > (198) 3 > (198) 3 > (198) 1 > (198) 2 > (198) 4 > (198) 4 > (198) CC(C(O)c1ccccn1)C(=O)c2ccccc2 $$$$ RDKit 2D 15 15 0 0 0 0 0 0 0 0999 V2000 -3.3000 1.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7900 2.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7700 2.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7700 3.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 2.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2700 2.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2900 2.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7700 1.6600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7800 1.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7900 1.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 2.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 3.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7900 3.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7900 4.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 3 6 1 0 6 7 3 0 7 8 1 0 8 14 1 0 8 9 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 M END > (199) 210.31648 > (199) 3.08 > (199) 3.055;-0P;4.71 > (199) 6.209;-0R;4.71 > (199) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (199) 3.055 > (199) U97ICyUX7+lpu.3KDh8MKU..1;2048;68;128;55;1 > (199) CCC(C)(O)C#CC1(O)CCCCC1C > (199) 0;0000 > (199) 2 > (199) 2 > (199) 2 > (199) 2 > (199) 2 > (199) 1 > (199) 1 > (199) 1 > (199) CCC(C)(O)C#CC1(O)CCCCC1C $$$$ RDKit 2D 12 12 0 0 0 0 0 0 0 0999 V2000 2.6300 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 2.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7600 3.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8700 1.5300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0100 2.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8800 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7500 2.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6300 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7400 3.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8600 3.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8500 4.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0200 3.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 12 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 M END > (200) 163.21936 > (200) 2.19 > (200) 2.159;-0P;4.71 > (200) 4.948;-0R;4.71 > (200) na;fingerprint;4.71;SMILES;2048,64,0.30,0/7 > (200) 2.159 > (200) .eN0D.+.AU++k7IIWMg2O+E52G+UAmaEAGaXU3Q1kHY.2;2048;91;256;80;1 > (200) CC(=O)Nc1cc(C)cc(C)c1 > (200) 0;0000 > (200) 1 > (200) 1 > (200) 2 > (200) 2 > (200) 1 > (200) 1 > (200) 1 > (200) 2 > (200) 2.17 > (200) CC(=O)Nc1cc(C)cc(C)c1 $$$$