Unnamed: 0,Chemical name,Crystal structure CSD refcode,LogS exp (mol/L),Reference,Test,SMILES,Smiles Source,Chemspider reference number,InChl,cansmi,is_unique,SELFIES,InChI,measured log(solubility:mol/L)
1,Adenosine,ADENOS10,-1.73,2,False,Nc1ncnc2c1ncn2C1OC(CO)C(O)C1O,ChemSpider,54923,"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,2010,"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,5376,"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,2121,"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,1909,"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,389880,"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,2241,"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,25315,"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,2606,"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,2654,"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,5744,"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,3008,"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,580849,"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,10194104,"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,61881,"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,2849,"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,2845,"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,193441,"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,5660,"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,3521,"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,3277,"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,193995,"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,389934,"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,3513,"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,1906,"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,3544,"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,21105998,"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,3248,"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,5036498,"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,4518,"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,4268,"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,6739,"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,10442628,"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,5994,"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,4333,"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,10482174,"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,-2.0,3,False,CN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2,ChemSpider,5773,"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",-2.0
71,Mefenamic acid,XYANAC,-6.74,3,False,Cc1cccc(Nc2ccccc2C(=O)O)c1C,ChemSpider,4590,"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,29153,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,1017,"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,4963,"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,3359,"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,3356,"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,4481822,"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,8816,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,1141,"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,1142,"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,49889,"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,5304,"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,389877,"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