Unnamed: 0
int64 1
99
| Chemical name
stringlengths 7
26
| Crystal structure CSD refcode
stringlengths 6
8
| LogS exp (mol/L)
float64 -6.75
1.7
| Reference
int64 1
9
| Test
bool 2
classes | SMILES
stringlengths 14
70
| Smiles Source
stringclasses 3
values | Chemspider reference number
int64 331
21.1M
| InChl
stringlengths 41
199
| cansmi
stringlengths 14
70
| is_unique
bool 1
class | SELFIES
stringlengths 59
329
| InChI
stringlengths 41
169
| measured log(solubility:mol/L)
float64 -6.75
1.7
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
1 | Adenosine | ADENOS10 | -1.73 | 2 | false | Nc1ncnc2c1ncn2C1OC(CO)C(O)C1O | ChemSpider | 54,923 | InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 | Nc1ncnc2c1ncn2C1OC(CO)C(O)C1O | true | [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O] | InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13) | -1.73 |
2 | Allopurinol | ALOPUR | -2.26 | 8 | false | Oc1ncnc2[nH]ncc12 | ChemSpider | 2,010 | InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10) | Oc1ncnc2[nH]ncc12 | true | [O][C][=N][C][=N][C][NH1][N][=C][C][Ring1][=Branch2][=Ring1][Branch1] | InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10) | -2.26 |
3 | Trimethoprim | AMXBPM10 | -2.95 | 3 | false | COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC | ChemSpider | 953 | InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10) | COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC | true | [C][O][C][=C][C][Branch1][=C][C][C][=C][N][=C][Branch1][C][N][N][=C][Ring1][#Branch1][N][=C][C][Branch1][Ring1][O][C][=C][Ring1][P][O][C] | InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18) | -2.95 |
5 | Benzoic acid | BENZAC02 | -1.58 | 8 | false | O=C(O)c1ccccc1 | ChemSpider | 5,376 | InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18) | O=C(O)c1ccccc1 | true | [O][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9) | -1.58 |
6 | Salbutamol | BHHPHE | -1.22 | 2 | false | CC(C)(C)NCC(O)c1ccc(O)c(CO)c1 | ChemSpider | 2,121 | InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3 | CC(C)(C)NCC(O)c1ccc(O)c(CO)c1 | true | [C][C][Branch1][C][C][Branch1][C][C][N][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring1][C][O][=C][Ring1][=Branch2] | InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3 | -1.22 |
7 | Quinidine | BOMDUC | -2.81 | 2 | false | C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12 | ChemSpider | 1,909 | InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9) | C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12 | true | [C][=C][C][C][N][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1][C][Branch1][C][O][C][=C][C][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][N][Ring1][Branch2] | InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3 | -2.81 |
10 | (RS)-Atenolol | CEZVIN | -1.21 | 4 | false | CC(C)NCC(O)COc1ccc(CC(N)=O)cc1 | ChemSpider | 389,880 | InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1 | CC(C)NCC(O)COc1ccc(CC(N)=O)cc1 | true | [C][C][Branch1][C][C][N][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=C][Ring1][#Branch2] | InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18) | -1.21 |
11 | Chloral Hydrate | CHORLH01 | 1.7 | 2 | false | OC(O)C(Cl)(Cl)Cl | ChemSpider | 2,241 | InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9) | OC(O)C(Cl)(Cl)Cl | true | [O][C][Branch1][C][O][C][Branch1][C][Cl][Branch1][C][Cl][Cl] | InChI=1S/C2H3Cl3O2/c3-2(4,5)1(6)7/h1,6-7H | 1.7 |
12 | Cimetidine | CIMETD | -1.69 | 3 | false | CN=C(NC#N)NCCSCc1nc[nH]c1C | ChemSpider | 25,315 | InChI=1S/C12H15Cl2NO5S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-16)15-12(18)11(13)14/h2-5,9-11,16-17H,6H2,1H3,(H,15,18)/t9-,10-/m1/s1 | CN=C(NC#N)NCCSCc1nc[nH]c1C | true | [C][N][=C][Branch1][Ring2][N][C][#N][N][C][C][S][C][C][N][=C][NH1][C][=Ring1][Branch1][C] | InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14) | -1.69 |
14 | Chlorprothixene | CMAPTX | -6.75 | 3 | false | CN(C)CCC=C1c2ccccc2Sc2ccc(Cl)cc21 | ChemSpider | 2,606 | InChI=1S/C2H3Cl3O2/c3-2(4,5)1(6)7/h1,6-7H | CN(C)CCC=C1c2ccccc2Sc2ccc(Cl)cc21 | true | [C][N][Branch1][C][C][C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][#C] | InChI=1S/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3 | -6.75 |
15 | Cocaine | COCAIN10 | -2.25 | 8 | false | COC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1N2C | Solubility Challenge | 2,654 | InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14) | COC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1N2C | true | [C][O][C][=Branch1][C][=O][C][C][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][Ring1][S][N][Ring1][Branch1][C] | InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3 | -2.25 |
16 | Naproxen | COYRUD11 | -4.5 | 3 | false | COc1ccc2cc(C(C)C(=O)O)ccc2c1 | ChemSpider | 5,744 | InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/t8-,9-/m1/s1 | COc1ccc2cc(C(C)C(=O)O)ccc2c1 | true | [C][O][C][=C][C][=C][C][=C][Branch1][#Branch2][C][Branch1][C][C][C][=Branch1][C][=O][O][C][=C][C][Ring1][O][=C][Ring1][#C] | InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16) | -4.5 |
17 | Sertraline | CUTPEN | -4.83 | 3 | false | CNC1CCC(c2ccc(Cl)c(Cl)c2)c2ccccc21 | ChemSpider | 3,008 | InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) | CNC1CCC(c2ccc(Cl)c(Cl)c2)c2ccccc21 | true | [C][N][C][C][C][C][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C] | InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3 | -4.83 |
18 | Cytosine | CYTSIN01 | -1.16 | 2 | false | Nc1ccnc(=O)[nH]1 | ChemSpider | 580,849 | InChI=1S/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3/b14-7- | Nc1ccnc(=O)[nH]1 | true | [N][C][=C][C][=N][C][=Branch1][C][=O][NH1][Ring1][#Branch1] | InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8) | -1.16 |
19 | 1,8-Dihydroxyanthraquinone | DHANQU06 | -5.19 | 2 | false | O=C1c2cccc(O)c2C(=O)c2c(O)cccc21 | ChemSpider | 10,194,104 | InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1 | O=C1c2cccc(O)c2C(=O)c2c(O)cccc21 | true | [O][=C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][Ring1][P] | InChI=1S/C14H8O4/c15-9-5-1-3-7-11(9)14(18)12-8(13(7)17)4-2-6-10(12)16/h1-6,15-16H | -5.19 |
22 | Sulindac | DOHREX | -4.5 | 3 | false | CC1=C(CC(=O)O)c2cc(F)ccc2C1=Cc1ccc(S(C)=O)cc1 | ChemSpider | 61,881 | InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17-/m0/s1 | CC1=C(CC(=O)O)c2cc(F)ccc2C1=Cc1ccc(S(C)=O)cc1 | true | [C][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][Ring1][=C][=C][C][=C][C][=C][Branch1][=Branch1][S][Branch1][C][C][=O][C][=C][Ring1][=Branch2] | InChI=1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23) | -4.5 |
23 | Hydroflumethiazide | EWUHAF01 | -2.97 | 3 | false | NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NCNS2(=O)=O | ChemSpider | 577 | InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8) | NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NCNS2(=O)=O | true | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][N][C][N][S][Ring1][N][=Branch1][C][=O][=O] | InChI=1S/C8H8F3N3O4S2/c9-8(10,11)4-1-5-7(2-6(4)19(12,15)16)20(17,18)14-3-13-5/h1-2,13-14H,3H2,(H2,12,15,16) | -2.97 |
24 | Flurbiprofen | FLUBIP | -4.15 | 3 | false | CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1 | ChemSpider | 2,849 | InChI=1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2 | CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1 | true | [C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][=C][Ring1][=N] | InChI=1S/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18) | -4.15 |
25 | Famotidine | FOGVIG02 | -2.65 | 3 | false | NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1 | ChemSpider | 2,845 | InChI=1S/C14H8O4/c15-9-5-1-3-7-11(9)14(18)12-8(13(7)17)4-2-6-10(12)16/h1-6,15-16H | NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1 | true | [N][C][Branch1][C][N][=N][C][=N][C][Branch2][Ring1][C][C][S][C][C][C][Branch1][C][N][=N][S][Branch1][C][N][=Branch1][C][=O][=O][=C][S][Ring1][S] | InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14) | -2.65 |
26 | Flufenamic acid | FPAMCA | -5.35 | 3 | false | O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1 | ChemSpider | 193,441 | InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 | O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1 | true | [O][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2] | InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20) | -5.35 |
30 | Ibuprofen | IBPRAC01 | -3.59 | 3 | false | CC(C)Cc1ccc(C(C)C(=O)O)cc1 | ChemSpider | 5,660 | InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1 | CC(C)Cc1ccc(C(C)C(=O)O)cc1 | true | [C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][#Branch2][C][Branch1][C][C][C][=Branch1][C][=O][O][C][=C][Ring1][O] | InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15) | -3.59 |
31 | Propranolol | IMITON | -3.49 | 3 | false | CC(C)NCC(O)COc1cccc2ccccc12 | ChemSpider | 3,521 | InChI=1S/C8H8F3N3O4S2/c9-8(10,11)4-1-5-7(2-6(4)19(12,15)16)20(17,18)14-3-13-5/h1-2,13-14H,3H2,(H2,12,15,16) | CC(C)NCC(O)COc1cccc2ccccc12 | true | [C][C][Branch1][C][C][N][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3 | -3.49 |
33 | Pentoxifylline | JAKGEH | -0.56 | 2 | false | CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O | ChemSpider | 3,277 | InChI=1S/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18) | CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O | true | [C][C][=Branch1][C][=O][C][C][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][N][=C][N][Ring1][Branch1][C][N][Branch1][C][C][C][Ring1][N][=O] | InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3 | -0.56 |
37 | L-DOPA (Levodopa) | LDOPAS03 | -1.82 | 2 | false | NC(Cc1ccc(O)c(O)c1)C(=O)O | ChemSpider | 193,995 | InChI=1S/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3-5,10,14,16,19H,2,6-9H2,1H3/t14-,16+,18+/m1/s1 | NC(Cc1ccc(O)c(O)c1)C(=O)O | true | [N][C][Branch1][S][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][O] | InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14) | -1.82 |
38 | Indoprofen | LEKMET | -4.82 | 8 | false | CC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1 | Wikipedia | 389,934 | InChI=1S/C17H17ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h6-8H,5H2,1-4H3/t8-,17+/m1/s1 | CC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1 | true | [C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][#C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=O][C][=C][Ring1][S] | InChI=1S/C17H15NO3/c1-11(17(20)21)12-6-8-14(9-7-12)18-10-13-4-2-3-5-15(13)16(18)19/h2-9,11H,10H2,1H3,(H,20,21) | -4.82 |
39 | Metoclopramide | METPRA | -3.57 | 3 | false | CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC | ChemSpider | 3,513 | InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13) | CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC | true | [C][C][N][Branch1][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][N][C][=C][Ring1][Branch2][O][C] | InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19) | -3.57 |
41 | Papaverine | MVERIQ01 | -3.87 | 3 | false | COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC | ChemSpider | 1,906 | InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) | COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC | true | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][=N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1][O][C] | InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3 | -3.87 |
42 | Nalidixic acid | NALIDX01 | -3.61 | 3 | false | CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21 | ChemSpider | 3,544 | InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15) | CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21 | true | [C][C][N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][Ring1][#C] | InChI=1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17) | -3.61 |
44 | Niflumic acid | NIFLUM10 | -4.58 | 3 | false | O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1 | ChemSpider | 21,105,998 | InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3 | O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1 | true | [O][=C][Branch1][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2] | InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20) | -4.58 |
45 | Oxytetracycline | OXYTET | -3.09 | 3 | false | CN(C)C1C(O)=C(C(N)=O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)C3C(O)C12 | ChemSpider | 3,248 | InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2 | CN(C)C1C(O)=C(C(N)=O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)C3C(O)C12 | true | [C][N][Branch1][C][C][C][C][Branch1][C][O][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=Branch1][C][=O][C][Branch1][C][O][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][Branch1][C][C][Branch1][C][O][C][Ring1][=C][C][Branch1][C][O][C][Ring2][Ring1][=C][Ring2][Ring1][Branch1] | InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25,27-29,32-33H,1-3H3,(H2,23,31) | -3.09 |
48 | Phthalic acid | PHTHAC01 | -1.49 | 3 | false | O=C(O)c1ccccc1C(=O)O | ChemSpider | 744 | InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11) | O=C(O)c1ccccc1C(=O)O | true | [O][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O] | InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12) | -1.49 |
50 | Pindolol | PINDOL | -3.79 | 3 | false | CC(C)NCC(O)COc1cccc2[nH]ccc12 | ChemSpider | 5,036,498 | InChI=1S/C8H6N4O5/c13-6-4-11(8(14)10-6)9-3-5-1-2-7(17-5)12(15)16/h1-3H,4H2,(H,10,13,14)/b9-3+ | CC(C)NCC(O)COc1cccc2[nH]ccc12 | true | [C][C][Branch1][C][C][N][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1] | InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3 | -3.79 |
55 | Salicylic acid | SALIAC | -1.93 | 1 | false | O=C(O)c1ccccc1O | ChemSpider | 4,518 | InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3 | O=C(O)c1ccccc1O | true | [O][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O] | InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) | -1.93 |
56 | Glipizide | SAXFED | -5.49 | 3 | false | Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1 | ChemSpider | 4,268 | InChI=1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17) | Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1 | true | [C][C][=C][N][=C][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1][C][=N][Ring2][Ring1][=C] | InChI=1S/C21H27N5O4S/c1-15-13-24-19(14-23-15)20(27)22-12-11-16-7-9-18(10-8-16)31(29,30)26-21(28)25-17-5-3-2-4-6-17/h7-10,13-14,17H,2-6,11-12H2,1H3,(H,22,27)(H2,25,26,28) | -5.49 |
57 | Diclofenac | SIKLIH01 | -5.46 | 3 | false | O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl | ChemSpider | 6,739 | InChI=1S/C10H8O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11H | O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl | true | [O][=C][Branch1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl] | InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) | -5.46 |
58 | Sulfamethoxazole | SLFNMB01 | -2.7 | 2 | false | Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1 | ChemSpider | 10,442,628 | InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3 | Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1 | true | [C][C][=C][C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][=N][O][Ring1][S] | InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13) | -2.7 |
59 | Sulfamethazine | SLFNMD01 | -2.73 | 3 | false | Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1 | ChemSpider | 5,994 | InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22H,4-11H2,2H3/t15-,16+,17+,18-,19-,20-/m0/s1 | Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1 | true | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][C] | InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16) | -2.73 |
60 | Sulfacetamide | SLFNMG01 | -1.52 | 3 | false | CC(=O)NS(=O)(=O)c1ccc(N)cc1 | ChemSpider | 913 | InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) | CC(=O)NS(=O)(=O)c1ccc(N)cc1 | true | [C][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1] | InChI=1S/C8H10N2O3S/c1-6(11)10-14(12,13)8-4-2-7(9)3-5-8/h2-5H,9H2,1H3,(H,10,11) | -1.52 |
61 | Sulfadiazine | SULDAZ01 | -3.53 | 2 | false | Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 | ChemSpider | 4,333 | InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20) | Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 | true | [N][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][S] | InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14) | -3.53 |
62 | Nadolol | TAYGAC | -1.01 | 2 | false | CC(C)(C)NCC(O)COc1cccc2c1CC(O)C(O)C2 | ChemSpider | 10,482,174 | InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25,27-29,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1 | CC(C)(C)NCC(O)COc1cccc2c1CC(O)C(O)C2 | true | [C][C][Branch1][C][C][Branch1][C][C][N][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][Branch2] | InChI=1S/C17H27NO4/c1-17(2,3)18-9-12(19)10-22-16-6-4-5-11-7-14(20)15(21)8-13(11)16/h4-6,12,14-15,18-21H,7-10H2,1-3H3 | -1.01 |
66 | Thebaine | TICTUU | -2.66 | 2 | false | COC1=CC=C2C3Cc4ccc(OC)c5c4C2(CCN3C)C1O5 | ChemSpider | 992 | InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12) | COC1=CC=C2C3Cc4ccc(OC)c5c4C2(CCN3C)C1O5 | true | [C][O][C][=C][C][=C][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][Ring1][N][Branch1][#Branch1][C][C][N][Ring1][=C][C][C][Ring2][Ring1][Ring2][O][Ring1][=Branch2] | InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3 | -2.66 |
69 | Atropine | WALPIJ | -2 | 3 | false | CN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2 | ChemSpider | 5,773 | InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1 | CN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2 | true | [C][N][C][C][C][C][Ring1][Branch1][C][C][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1] | InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3 | -2 |
71 | Mefenamic acid | XYANAC | -6.74 | 3 | false | Cc1cccc(Nc2ccccc2C(=O)O)c1C | ChemSpider | 4,590 | InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12) | Cc1cccc(Nc2ccccc2C(=O)O)c1C | true | [C][C][=C][C][=C][C][Branch1][#C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][S][C] | InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18) | -6.74 |
72 | Tolbutamide | ZZZPUS02 | -3.46 | 1 | false | CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1 | ChemSpider | 29,153 | InChI=1S/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H | CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1 | true | [C][C][C][C][N][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | InChI=1S/C12H18N2O3S/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15) | -3.46 |
73 | Codeine | ZZZTSE03 | -1.52 | 6 | false | COc1ccc2c3c1OC1C(O)C=CC4C(C2)N(C)CCC341 | ChemSpider | 1,017 | InChI=1S/C5H5N3O/c6-5(9)4-3-7-1-2-8-4/h1-3H,(H2,6,9) | COc1ccc2c3c1OC1C(O)C=CC4C(C2)N(C)CCC341 | true | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][C][O][C][=C][C][C][Branch1][Ring2][C][Ring1][N][N][Branch1][C][C][C][C][C][Ring1][S][Ring1][Branch2][Ring1][=N] | InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3 | -1.52 |
74 | Strychnine | ZZZUEE04 | -3.33 | 2 | false | O=C1CC2OCC=C3CN4CCC56c7ccccc7N1C5C2C3CC46 | ChemSpider | 331 | InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) | O=C1CC2OCC=C3CN4CCC56c7ccccc7N1C5C2C3CC46 | true | [O][=C][C][C][O][C][C][=C][C][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][Ring1][C][Ring1][=Branch2][C][Ring2][Ring1][Ring1][C][Ring1][S][C][C][Ring1][S][Ring1][=N] | InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2 | -3.33 |
75 | 4-Aminobenzoic acid | AMBNAC04 | -1.37 | 2 | true | Nc1ccc(C(=O)O)cc1 | ChemSpider | 4,963 | InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10) | Nc1ccc(C(=O)O)cc1 | true | [N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2] | InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10) | -1.37 |
76 | 4-Aminosalicylic acid | AMSALA01 | -1.96 | 2 | true | Nc1ccc(C(=O)O)c(O)c1 | Wikipedia | 3,359 | InChI=1S/C21H27N5O4S/c1-15-13-24-19(14-23-15)20(27)22-12-11-16-7-9-18(10-8-16)31(29,30)26-21(28)25-17-5-3-2-4-6-17/h7-10,13-14,17H,2-6,11-12H2,1H3,(H,22,27)(H2,25,26,28) | Nc1ccc(C(=O)O)c(O)c1 | true | [N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][O][=C][Ring1][#Branch2] | InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11) | -1.96 |
83 | Alclofenac | FICJAC | -3.13 | 8 | true | C=CCOc1ccc(CC(=O)O)cc1Cl | ChemSpider | 3,356 | InChI=1S/C15H21N3O3S/c1-11-5-7-14(8-6-11)22(20,21)17-15(19)16-18-9-12-3-2-4-13(12)10-18/h5-8,12-13H,2-4,9-10H2,1H3,(H2,16,17,19) | C=CCOc1ccc(CC(=O)O)cc1Cl | true | [C][=C][C][O][C][=C][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][Ring1][#Branch2][Cl] | InChI=1S/C11H11ClO3/c1-2-5-15-10-4-3-8(6-9(10)12)7-11(13)14/h2-4,6H,1,5,7H2,(H,13,14) | -3.13 |
89 | Clozapine | NDNHCL01 | -3.24 | 1 | true | CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1 | ChemSpider | 4,481,822 | InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/t13-,18+,19+/m1/s1 | CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1 | true | [C][N][C][C][N][Branch2][Ring1][=Branch2][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S][C][C][Ring2][Ring1][=Branch1] | InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3 | -3.24 |
90 | Norethisterone | NETIND01 | -4.63 | 2 | true | C#CC1(O)CCC2C3CCC4=CC(=O)CCC4C3CCC21C | ChemSpider | 8,816 | InChI=1S/C18H12/c1-2-8-14-13(7-1)15-9-3-4-11-17(15)18-12-6-5-10-16(14)18/h1-12H | C#CC1(O)CCC2C3CCC4=CC(=O)CCC4C3CCC21C | true | [C][#C][C][Branch1][C][O][C][C][C][C][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][C][Ring1][O][C][C][C][Ring1][#C][Ring2][Ring1][Ring1][C] | InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22H,4-11H2,2H3 | -4.63 |
91 | Nicotinic acid | NICOAC02 | -0.85 | 2 | true | O=C(O)c1cccnc1 | ChemSpider | 1,141 | InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8) | O=C(O)c1cccnc1 | true | [O][=C][Branch1][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1] | InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) | -0.85 |
92 | Perphenazine | PERPAZ | -4.16 | 2 | true | OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1 | ChemSpider | 1,142 | InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) | OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1 | true | [O][C][C][N][C][C][N][Branch2][Ring1][O][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][#C][C][C][Ring2][Ring1][Branch2] | InChI=1S/C21H26ClN3OS/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-2,4-7,16,26H,3,8-15H2 | -4.16 |
96 | Gliclazide | SUVGUL | -4.29 | 4 | true | Cc1ccc(S(=O)(=O)NC(=O)NN2CC3CCCC3C2)cc1 | ChemSpider | 49,889 | InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25+,26-,28-,29-/m0/s1 | Cc1ccc(S(=O)(=O)NC(=O)NN2CC3CCCC3C2)cc1 | true | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][N][C][C][C][C][C][C][Ring1][Branch1][C][Ring1][Branch2][C][=C][Ring2][Ring1][Branch1] | InChI=1S/C15H21N3O3S/c1-11-5-7-14(8-6-11)22(20,21)17-15(19)16-18-9-12-3-2-4-13(12)10-18/h5-8,12-13H,2-4,9-10H2,1H3,(H2,16,17,19) | -4.29 |
97 | Trihexyphenidyl | THEXPL | -5.2 | 9 | true | OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1 | ChemSpider | 5,304 | InChI=1S/C12H18N2O3S/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15) | OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1 | true | [O][C][Branch1][O][C][C][N][C][C][C][C][C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1] | InChI=1S/C20H31NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2 | -5.2 |
99 | Mifepristone | ZIDLED | -5.9 | 9 | true | CC#CC1(O)CCC2C3CCC4=CC(=O)CCC4=C3C(c3ccc(N(C)C)cc3)CC21C | ChemSpider | 389,877 | InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13-,16-,17-,19-,20-,21+/m0/s1 | CC#CC1(O)CCC2C3CCC4=CC(=O)CCC4=C3C(c3ccc(N(C)C)cc3)CC21C | true | [C][C][#C][C][Branch1][C][O][C][C][C][C][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][=C][Ring1][O][C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][C][Ring2][Ring1][Branch2][Ring2][Ring1][N][C] | InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3 | -5.9 |
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