S-Rank-Hunter/Alpha_X8_SMILE_SEQ
Updated • 1
CID int64 320 178M | SMILES stringlengths 3 1.23k | SMILES_Canonical stringlengths 3 1.13k | SELFIES stringlengths 6 4.96k | inchi stringlengths 12 2.02k | iupac stringlengths 6 1.94k ⌀ | formula stringlengths 2 28 | image_source stringclasses 1
value | image_1 imagewidth (px) 400 400 | image_2 imagewidth (px) 400 400 | image_3 imagewidth (px) 400 400 |
|---|---|---|---|---|---|---|---|---|---|---|
140,690,302 | CN1C2=CC=CC=C2C=C1C3=C4C(=CC=C3)OC(=N4)N(C5=CC=CC=C5)C6=NC7=C(C=C6)OC=C7C8=CC9=CC=CC=C9C=C8 | Cn1c(-c2cccc3oc(N(c4ccccc4)c4ccc5occ(-c6ccc7ccccc7c6)c5n4)nc23)cc2ccccc21 | [C][N][C][Branch2][Branch1][N][C][=C][C][=C][C][O][C][Branch2][Ring2][#Branch2][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][O][C][=C][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Ring1][#C][=N][Ring2][Ring1][Ring1][=N][C][Ring2][Ring2][Ring1][=Ring2][Ring1][#C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring2][N] | InChI=1S/C39H26N4O2/c1-42-32-16-8-7-12-28(32)23-33(42)30-15-9-17-35-37(30)41-39(45-35)43(29-13-3-2-4-14-29)36-21-20-34-38(40-36)31(24-44-34)27-19-18-25-10-5-6-11-26(25)22-27/h2-24H,1H3 | 4-(1-methylindol-2-yl)-N-(3-naphthalen-2-ylfuro[3,2-b]pyridin-5-yl)-N-phenyl-1,3-benzoxazol-2-amine | C39H26N4O2 | InChI | |||
2,358,822 | C1COCCN1C2=CC=CC=C2N=CC3=C(C=CC=C3F)F | Fc1cccc(F)c1C=Nc1ccccc1N1CCOCC1 | [F][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1] | InChI=1S/C17H16F2N2O/c18-14-4-3-5-15(19)13(14)12-20-16-6-1-2-7-17(16)21-8-10-22-11-9-21/h1-7,12H,8-11H2 | 1-(2,6-difluorophenyl)-N-(2-morpholin-4-ylphenyl)methanimine | C17H16F2N2O | InChI | |||
7,854,297 | C[C@H](C(=O)N(C)C1=CC=CC=C1)SC2=NC3=C(S2)C=C(C=C3)[N+](=O)[O-] | C[C@@H](Sc1nc2ccc([N+](=O)[O-])cc2s1)C(=O)N(C)c1ccccc1 | [C][C@@H1][Branch2][Ring1][=Branch1][S][C][=N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][S][Ring1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | InChI=1S/C17H15N3O3S2/c1-11(16(21)19(2)12-6-4-3-5-7-12)24-17-18-14-9-8-13(20(22)23)10-15(14)25-17/h3-11H,1-2H3/t11-/m1/s1 | (2R)-N-methyl-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-phenylpropanamide | C17H15N3O3S2 | InChI | |||
71,410,058 | CC1=CC(=O)C(=C(C1=O)O)Cl | CC1=CC(=O)C(Cl)=C(O)C1=O | [C][C][=C][C][=Branch1][C][=O][C][Branch1][C][Cl][=C][Branch1][C][O][C][Ring1][=Branch2][=O] | InChI=1S/C7H5ClO3/c1-3-2-4(9)5(8)7(11)6(3)10/h2,11H,1H3 | 2-chloro-3-hydroxy-5-methylcyclohexa-2,5-diene-1,4-dione | C7H5ClO3 | InChI | |||
112,572,563 | C1=CC(=C(C=C1C2=NC(=NO2)I)Cl)F | Fc1ccc(-c2nc(I)no2)cc1Cl | [F][C][=C][C][=C][Branch1][O][C][=N][C][Branch1][C][I][=N][O][Ring1][=Branch1][C][=C][Ring1][N][Cl] | InChI=1S/C8H3ClFIN2O/c9-5-3-4(1-2-6(5)10)7-12-8(11)13-14-7/h1-3H | 5-(3-chloro-4-fluorophenyl)-3-iodo-1,2,4-oxadiazole | C8H3ClFIN2O | InChI | |||
22,692,519 | CNCC(C1=CC=CC=C1F)N(C)C | CNCC(c1ccccc1F)N(C)C | [C][N][C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][Branch1][C][C][C] | InChI=1S/C11H17FN2/c1-13-8-11(14(2)3)9-6-4-5-7-10(9)12/h4-7,11,13H,8H2,1-3H3 | 1-(2-fluorophenyl)-N,N,N'-trimethylethane-1,2-diamine | C11H17FN2 | InChI | |||
19,847,748 | CN(C)C(=O)NC1=CC=C(C=C1)C2=NOC(=N2)C(F)(F)F | CN(C)C(=O)Nc1ccc(-c2noc(C(F)(F)F)n2)cc1 | [C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][C][C][=N][O][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][=Branch2][C][=C][Ring1][#C] | InChI=1S/C12H11F3N4O2/c1-19(2)11(20)16-8-5-3-7(4-6-8)9-17-10(21-18-9)12(13,14)15/h3-6H,1-2H3,(H,16,20) | 1,1-dimethyl-3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]urea | C12H11F3N4O2 | InChI | |||
121,662,934 | CN(CC(=O)N1CCNCC1)C2=C3C=C(SC3=NC=N2)[N+](=O)[O-] | CN(CC(=O)N1CCNCC1)c1ncnc2sc([N+](=O)[O-])cc12 | [C][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][N][C][C][Ring1][=Branch1][C][=N][C][=N][C][S][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][Ring1][N][=Ring1][Branch2] | InChI=1S/C13H16N6O3S/c1-17(7-10(20)18-4-2-14-3-5-18)12-9-6-11(19(21)22)23-13(9)16-8-15-12/h6,8,14H,2-5,7H2,1H3 | 2-[methyl-(6-nitrothieno[2,3-d]pyrimidin-4-yl)amino]-1-piperazin-1-ylethanone | C13H16N6O3S | InChI | |||
7,273,619 | C1[C@@H](N(N=C1/C=C/C2=CC=CC=C2)C3=C(C=CC(=C3)Cl)Cl)C4=CC=CC=C4 | Clc1ccc(Cl)c(N2N=C(/C=C/c3ccccc3)C[C@@H]2c2ccccc2)c1 | [Cl][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][N][N][N][=C][Branch1][O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch2] | InChI=1S/C23H18Cl2N2/c24-19-12-14-21(25)23(15-19)27-22(18-9-5-2-6-10-18)16-20(26-27)13-11-17-7-3-1-4-8-17/h1-15,22H,16H2/b13-11+/t22-/m1/s1 | (3R)-2-(2,5-dichlorophenyl)-3-phenyl-5-[(E)-2-phenylethenyl]-3,4-dihydropyrazole | C23H18Cl2N2 | InChI | |||
119,857,673 | CC(C)(C)C1=NC(=CS1)CN2CCN(CC2)C(=O)C3=CC(=CC=C3)N.Cl.Cl | CC(C)(C)c1nc(CN2CCN(C(=O)c3cccc(N)c3)CC2)cs1.Cl.Cl | [C][C][Branch1][C][C][Branch1][C][C][C][=N][C][Branch2][Ring1][O][C][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][C][C][Ring1][#C][=C][S][Ring2][Ring1][Branch1].[Cl].[Cl] | InChI=1S/C19H26N4OS.2ClH/c1-19(2,3)18-21-16(13-25-18)12-22-7-9-23(10-8-22)17(24)14-5-4-6-15(20)11-14;;/h4-6,11,13H,7-10,12,20H2,1-3H3;2*1H | (3-aminophenyl)-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone;dihydrochloride | C19H28Cl2N4OS | InChI | |||
162,831,272 | C[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1OC(=O)C2=CC(=C(C(=C2)O)O)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)COC(=O)C4=CC(=C(C(=C4)O)O)O | C[C@H]1[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)O[C@@H]1COC(=O)c1cc(O)c(O)c(O)c1 | [C][C@H1][C@H1][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][O][C@@H1][Ring2][Ring1][#C][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2] | InChI=1S/C28H26O17/c1-9-19(8-42-25(39)10-2-13(29)20(35)14(30)3-10)43-28(45-27(41)12-6-17(33)22(37)18(34)7-12)23(38)24(9)44-26(40)11-4-15(31)21(36)16(32)5-11/h2-7,9,19,23-24,28-38H,8H2,1H3/t9-,19-,23-,24+,28+/m1/s1 | [(2S,3R,4S,5R,6S)-5-hydroxy-3-methyl-4,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate | C28H26O17 | InChI | |||
126,925,579 | C1CC(N(C1)C(=O)C2=CC=CC=C2C(F)(F)F)CN3C(=O)C=C4CSCCC4=N3 | O=C(c1ccccc1C(F)(F)F)N1CCCC1Cn1nc2c(cc1=O)CSCC2 | [O][=C][Branch1][P][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][N][C][C][C][C][Ring1][Branch1][C][N][N][=C][C][=Branch1][=Branch1][=C][C][Ring1][=Branch1][=O][C][S][C][C][Ring1][=Branch2] | InChI=1S/C20H20F3N3O2S/c21-20(22,23)16-6-2-1-5-15(16)19(28)25-8-3-4-14(25)11-26-18(27)10-13-12-29-9-7-17(13)24-26/h1-2,5-6,10,14H,3-4,7-9,11-12H2 | 2-[[1-[2-(trifluoromethyl)benzoyl]pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one | C20H20F3N3O2S | InChI | |||
158,345,952 | CC1=CC=CC=C1.CC(=C)[13C](=O)O.CC(=C)[13C](=O)OCC1=CC=CC=C1 | C=C(C)[13C](=O)O.C=C(C)[13C](=O)OCc1ccccc1.Cc1ccccc1 | [C][=C][Branch1][C][C][13C][=Branch1][C][=O][O].[C][=C][Branch1][C][C][13C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1].[C][C][=C][C][=C][C][=C][Ring1][=Branch1] | InChI=1S/C11H12O2.C7H8.C4H6O2/c1-9(2)11(12)13-8-10-6-4-3-5-7-10;1-7-5-3-2-4-6-7;1-3(2)4(5)6/h3-7H,1,8H2,2H3;2-6H,1H3;1H2,2H3,(H,5,6)/i11+1;;4+1 | benzyl 2-methyl(113C)prop-2-enoate;2-methyl(113C)prop-2-enoic acid;toluene | C22H26O4 | InChI | |||
35,056,831 | C1CN(CCN1C(=O)COC2=CC(=C(C=C2)F)F)C(=O)C3=CC=CO3 | O=C(COc1ccc(F)c(F)c1)N1CCN(C(=O)c2ccco2)CC1 | [O][=C][Branch1][P][C][O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=N] | InChI=1S/C17H16F2N2O4/c18-13-4-3-12(10-14(13)19)25-11-16(22)20-5-7-21(8-6-20)17(23)15-2-1-9-24-15/h1-4,9-10H,5-8,11H2 | 2-(3,4-difluorophenoxy)-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone | C17H16F2N2O4 | InChI | |||
147,505,377 | CC(C)(C1=NC=NC=C1F)C(CN2C=NC=N2)(C3=C(C=C(C=C3)F)F)O | CC(C)(c1ncncc1F)C(O)(Cn1cncn1)c1ccc(F)cc1F | [C][C][Branch1][C][C][Branch1][#Branch2][C][=N][C][=N][C][=C][Ring1][=Branch1][F][C][Branch1][C][O][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | InChI=1S/C17H16F3N5O/c1-16(2,15-14(20)6-21-8-23-15)17(26,7-25-10-22-9-24-25)12-4-3-11(18)5-13(12)19/h3-6,8-10,26H,7H2,1-2H3 | 2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol | C17H16F3N5O | InChI | |||
175,966,660 | CC(C)(C)[Si](C1=CC=CC=C1)(C2=CC=CC=C2)OCC3(CCC3)C(=O)Cl | CC(C)(C)[Si](OCC1(C(=O)Cl)CCC1)(c1ccccc1)c1ccccc1 | [C][C][Branch1][C][C][Branch1][C][C][Si][Branch1][S][O][C][C][Branch1][=Branch1][C][=Branch1][C][=O][Cl][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/C22H27ClO2Si/c1-21(2,3)26(18-11-6-4-7-12-18,19-13-8-5-9-14-19)25-17-22(20(23)24)15-10-16-22/h4-9,11-14H,10,15-17H2,1-3H3 | 1-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutane-1-carbonyl chloride | C22H27ClO2Si | InChI | |||
162,260,190 | CCCC1=NN(C(=C1C2=C(C(=CC(=C2C)C)C)C)C(C)C)C(C)C.CCC1=C(C(=CC=C1)CC)C2=C(N(N=C2CC)C(C)C)CC.CCC1=CC=CC(=C1C2=C(N(N=C2CC)C(C)C)C)C.CCC(C)C1=C(C(=NN1C(C)C)C(C)C)C2=C(C=CC=C2C)C.CCC(C)C1=NN(C(=C1C2=C(C=C(C=C2C)C)C)C(C)C)C(C)C.CC1=C(C(=CC=C1)C)C2=C(N(N=C2C(C)C)C(C)C)C.CC1=CC(=C(C(=C1)C)C2=C(N(N=C2C)C(C)C)C(C)C)C.CC1=CC(=C(C(=C1C)C2=C(N(N=C2OC)C(C)C)C(C)C)C)C.CC1=C(C(=C(C(=C1C)C)C2=C(N([N+](=C2CC(C)C)C(C)C)C)C)C)C.CC1=C(C(=C(C(=C1C)C)C2=C(N(N=C2C)C(C)C)C(C)(C)C)C)C.CC1=C(C(=NN1C(C)C)C)C2=C(C=CC=C2OC)OC.CC(C)C1=C(C(=CC=C1)C(C)C)C2=C(N(N=C2C(C)C)C(C)C)C(C)C.[Pd].[Pd].[Pd].[Pd].[Pd].[Pd].[Pd].[Pd].[Pd].[Pd].[Pd] | CC(C)c1cccc(C(C)C)c1-c1c(C(C)C)nn(C(C)C)c1C(C)C.CCC(C)c1c(-c2c(C)cccc2C)c(C(C)C)nn1C(C)C.CCC(C)c1nn(C(C)C)c(C(C)C)c1-c1c(C)cc(C)cc1C.CCCc1nn(C(C)C)c(C(C)C)c1-c1c(C)c(C)cc(C)c1C.CCc1cccc(C)c1-c1c(CC)nn(C(C)C)c1C.CCc1cccc(CC)c1-c1c(CC)nn(C(C)C)c1CC.COc1cccc(OC)c1-c1c(C)nn(C(C)C)c1C.COc1nn(C(C)C)c(C(C)C)c1-c1c(C)c(C)cc(C)c1C.Cc1c(C)c(C)c(-c2c(C)n(C)[n+](C(C)C)c2CC(C)C)c(C)c1C.Cc1cc(C)c(-c2c(C)nn(C(C)C)c2C(C)C)c(C)c1.Cc1cccc(C)c1-c1c(C(C)C)nn(C(C)C)c1C.Cc1nn(C(C)C)c(C(C)(C)C)c1-c1c(C)c(C)c(C)c(C)c1C.[Pd].[Pd].[Pd].[Pd].[Pd].[Pd].[Pd].[Pd].[Pd].[Pd].[Pd] | [C][C][Branch1][C][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][C][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=Ring1][O][C][Branch1][C][C][C].[C][C][C][Branch1][C][C][C][=C][Branch1][=N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][N][Ring1][S][C][Branch1][C][C][C].[C][C][C][Branch1][C][C][C][=N][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][O][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C].[C][C][C][C][=N][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][O][C][=C][Branch1][C][C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][=Branch2][C].[C][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][Branch1][Ring1][C][C][=N][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=Ring1][#Branch2][C].[C][C][C][=C][C][=C][C][Branch1][Ring1][C][C][=C][Ring1][Branch2][C][C][Branch1][Ring1][C][C][=N][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=Ring1][#Branch2][C][C].[C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][C][Branch1][C][C][=N][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=Ring1][=Branch2][C].[C][O][C][=N][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][O][C][=C][Branch1][C][C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][=Branch2][C].[C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Branch2][Ring1][O][C][=C][Branch1][C][C][N][Branch1][C][C][N+1][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][C][Branch1][C][C][C][C][Branch1][C][C][=C][Ring2][Ring1][#Branch1][C].[C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][#Branch1][C][C][Branch1][C][C][=N][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=Ring1][=Branch2][C][Branch1][C][C][C][C][Branch1][C][C][=C][Ring2][Ring1][Ring2].[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=Ring1][O][C].[C][C][=N][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][N][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch2][C].[Pd].[Pd].[Pd].[Pd].[Pd].[Pd].[Pd].[Pd].[Pd].[Pd].[Pd] | InChI=1S/C24H38N2.C23H37N2.3C22H34N2.C21H32N2.C20H30N2O.C20H30N2.C19H28N2.2C18H26N2.C16H22N2O2.11Pd/c1-14(2)19-12-11-13-20(15(3)4)21(19)22-23(16(5)6)25-26(18(9)10)24(22)17(7)8;1-13(2)12-21-23(20(10)24(11)25(21)14(3)4)22-18(8)16(6)15(5)17(7)19(22)9;1-12(2)24-21(22(9,10)11)20(18(8)23-24)19-16(6)14(4)13(3)15(5)17(19)7;1-10-16(7)21-20(19-17(8)11-15(6)12-18(19)9)22(13(2)3)24(23-21)14(4)5;1-10-11-19-21(22(13(2)3)24(23-19)14(4)5)20-17(8)15(6)12-16(7)18(20)9;1-9-15(6)21-19(18-16(7)11-10-12-17(18)8)20(13(2)3)22-23(21)14(4)5;1-11(2)19-18(20(23-9)21-22(19)12(3)4)17-15(7)13(5)10-14(6)16(17)8;1-7-15-12-11-13-16(8-2)19(15)20-17(9-3)21-22(14(5)6)18(20)10-4;1-11(2)19-18(16(8)20-21(19)12(3)4)17-14(6)9-13(5)10-15(17)7;1-11(2)18-17(15(7)20(19-18)12(3)4)16-13(5)9-8-10-14(16)6;1-7-15-11-9-10-13(5)17(15)18-14(6)20(12(3)4)19-16(18)8-2;1-10(2)18-12(4)15(11(3)17-18)16-13(19-5)8-7-9-14(16)20-6;;;;;;;;;;;/h11-18H,1-10H3;13-14H,12H2,1-11H3;12H,1-11H3;11-14,16H,10H2,1-9H3;12-14H,10-11H2,1-9H3;10-15H,9H2,1-8H3;10-12H,1-9H3;11-14H,7-10H2,1-6H3;9-12H,1-8H3;8-12H,1-7H3;9-12H,7-8H2,1-6H3;7-10H,1-6H3;;;;;;;;;;;/q;+1;;;;;;;;;;;;;;;;;;;;; | 5-butan-2-yl-4-(2,6-dimethylphenyl)-1,3-di(propan-2-yl)pyrazole;3-butan-2-yl-1,5-di(propan-2-yl)-4-(2,4,6-trimethylphenyl)pyrazole;5-tert-butyl-3-methyl-4-(2,3,4,5,6-pentamethylphenyl)-1-propan-2-ylpyrazole;4-(2,6-diethylphenyl)-3,5-diethyl-1-propan-2-ylpyrazole;4-(2,6-dimethoxyphenyl)-3,5-dimethyl-1-propan-2-ylpyrazole;1,5-dimethyl-3-(2-methylpropyl)-4-(2,3,4,5,6-pentamethylphenyl)-2-propan-2-ylpyrazol-2-ium;4-(2,6-dimethylphenyl)-5-methyl-1,3-di(propan-2-yl)pyrazole;4-[2,6-di(propan-2-yl)phenyl]-1,3,5-tri(propan-2-yl)pyrazole;1,5-di(propan-2-yl)-3-propyl-4-(2,3,5,6-tetramethylphenyl)pyrazole;3-ethyl-4-(2-ethyl-6-methylphenyl)-5-methyl-1-propan-2-ylpyrazole;3-methoxy-1,5-di(propan-2-yl)-4-(2,3,5,6-tetramethylphenyl)pyrazole;3-methyl-1,5-di(propan-2-yl)-4-(2,4,6-trimethylphenyl)pyrazole;undecakis(palladium) | C245H371N24O3Pd11+ | InChI | |||
121,714,178 | CCN(CC1COC2=CC=CC=C2O1)C(=O)C3(CCNCC3)S(=O)(=O)C | CCN(CC1COc2ccccc2O1)C(=O)C1(S(C)(=O)=O)CCNCC1 | [C][C][N][Branch1][S][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][C][=Branch1][C][=O][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][N][C][C][Ring1][#Branch2] | InChI=1S/C18H26N2O5S/c1-3-20(12-14-13-24-15-6-4-5-7-16(15)25-14)17(21)18(26(2,22)23)8-10-19-11-9-18/h4-7,14,19H,3,8-13H2,1-2H3 | N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-4-methylsulfonylpiperidine-4-carboxamide | C18H26N2O5S | InChI | |||
71,157,462 | CCC1=C(C=CC(=N1)C(C)C)C2=C(N=C3C(C=C(C3=N2)C)C(CC)CO)CC | CCc1nc(C(C)C)ccc1-c1nc2c(nc1CC)C(C(CC)CO)C=C2C | [C][C][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][C][=C][Ring1][=Branch2][C][=N][C][=C][Branch1][#Branch1][N][=C][Ring1][=Branch1][C][C][C][Branch1][Branch2][C][Branch1][Ring1][C][C][C][O][C][=C][Ring1][=C][C] | InChI=1S/C24H33N3O/c1-7-16(13-28)18-12-15(6)22-24(18)26-20(9-3)23(27-22)17-10-11-21(14(4)5)25-19(17)8-2/h10-12,14,16,18,28H,7-9,13H2,1-6H3 | 2-[2-ethyl-3-(2-ethyl-6-propan-2-yl-3-pyridinyl)-5-methyl-7H-cyclopenta[b]pyrazin-7-yl]butan-1-ol | C24H33N3O | InChI | |||
64,043,119 | CC1=CC(=NC(=C1CNC2CC2)OC(C)COC)C | COCC(C)Oc1nc(C)cc(C)c1CNC1CC1 | [C][O][C][C][Branch1][C][C][O][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][N][C][C][C][Ring1][Ring1] | InChI=1S/C15H24N2O2/c1-10-7-11(2)17-15(19-12(3)9-18-4)14(10)8-16-13-5-6-13/h7,12-13,16H,5-6,8-9H2,1-4H3 | N-[[2-(1-methoxypropan-2-yloxy)-4,6-dimethyl-3-pyridinyl]methyl]cyclopropanamine | C15H24N2O2 | InChI | |||
75,396,690 | CC(C)C1=C(C(=NN1)C(=O)NC2=CC=CC3=C(C=CN=C32)OC)Br | COc1ccnc2c(NC(=O)c3n[nH]c(C(C)C)c3Br)cccc12 | [C][O][C][=C][C][=N][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=N][NH1][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][Branch2][Br][C][=C][C][=C][Ring2][Ring1][=Branch1][Ring2][Ring1][C] | InChI=1S/C17H17BrN4O2/c1-9(2)14-13(18)16(22-21-14)17(23)20-11-6-4-5-10-12(24-3)7-8-19-15(10)11/h4-9H,1-3H3,(H,20,23)(H,21,22) | 4-bromo-N-(4-methoxyquinolin-8-yl)-5-propan-2-yl-1H-pyrazole-3-carboxamide | C17H17BrN4O2 | InChI | |||
130,313,860 | CC(C)(C)C1C2=C(C3=CC=CC=C3CN(C4=CC=CC=C42)C(=O)C(C)(C)C)ON1C | CN1OC2=C(c3ccccc3N(C(=O)C(C)(C)C)Cc3ccccc32)C1C(C)(C)C | [C][N][O][C][=C][Branch2][Ring2][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1][C][Ring2][Ring1][=Branch2][C][Branch1][C][C][Branch1][C][C][C] | InChI=1S/C26H32N2O2/c1-25(2,3)23-21-19-14-10-11-15-20(19)28(24(29)26(4,5)6)16-17-12-8-9-13-18(17)22(21)30-27(23)7/h8-15,23H,16H2,1-7H3 | 1-(5-tert-butyl-4-methyl-3-oxa-4,13-diazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl)-2,2-dimethylpropan-1-one | C26H32N2O2 | InChI | |||
101,105,609 | COC1=CC=C(C=C1)C2=CC(=C(C=C2)C3=CC=C(C=C3)OC)C=C | C=Cc1cc(-c2ccc(OC)cc2)ccc1-c1ccc(OC)cc1 | [C][=C][C][=C][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][=C][C][=C][Ring1][=C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2] | InChI=1S/C22H20O2/c1-4-16-15-19(17-5-10-20(23-2)11-6-17)9-14-22(16)18-7-12-21(24-3)13-8-18/h4-15H,1H2,2-3H3 | 2-ethenyl-1,4-bis(4-methoxyphenyl)benzene | C22H20O2 | InChI | |||
119,018,526 | C1=C(C(=C(N=C1OC(F)(F)F)Br)C(F)F)I | FC(F)c1c(I)cc(OC(F)(F)F)nc1Br | [F][C][Branch1][C][F][C][=C][Branch1][C][I][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][N][Br] | InChI=1S/C7H2BrF5INO/c8-5-4(6(9)10)2(14)1-3(15-5)16-7(11,12)13/h1,6H | 2-bromo-3-(difluoromethyl)-4-iodo-6-(trifluoromethoxy)pyridine | C7H2BrF5INO | InChI | |||
67,534,862 | CC1=C(NC2=C1C(=CC(=C2)F)F)C3=CN=CC=C3 | Cc1c(-c2cccnc2)[nH]c2cc(F)cc(F)c12 | [C][C][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][NH1][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][P][Ring1][Branch2] | InChI=1S/C14H10F2N2/c1-8-13-11(16)5-10(15)6-12(13)18-14(8)9-3-2-4-17-7-9/h2-7,18H,1H3 | 4,6-difluoro-3-methyl-2-pyridin-3-yl-1H-indole | C14H10F2N2 | InChI | |||
167,493,837 | COC(=O)C1=CC=CC(=C1)CC2CCON2 | COC(=O)c1cccc(CC2CCON2)c1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][C][C][C][O][N][Ring1][Branch1][=C][Ring1][N] | InChI=1S/C12H15NO3/c1-15-12(14)10-4-2-3-9(7-10)8-11-5-6-16-13-11/h2-4,7,11,13H,5-6,8H2,1H3 | methyl 3-(1,2-oxazolidin-3-ylmethyl)benzoate | C12H15NO3 | InChI | |||
67,519,426 | C1=CC=C(C=C1)C=CCOC2=CC=C(C=C2)C[C@@H](C(=O)O)N | N[C@@H](Cc1ccc(OCC=Cc2ccccc2)cc1)C(=O)O | [N][C@@H1][Branch2][Ring1][Branch2][C][C][=C][C][=C][Branch1][=N][O][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S][C][=Branch1][C][=O][O] | InChI=1S/C18H19NO3/c19-17(18(20)21)13-15-8-10-16(11-9-15)22-12-4-7-14-5-2-1-3-6-14/h1-11,17H,12-13,19H2,(H,20,21)/t17-/m0/s1 | (2S)-2-amino-3-[4-(3-phenylprop-2-enoxy)phenyl]propanoic acid | C18H19NO3 | InChI | |||
79,731,070 | CC1=CC(=C(C=C1F)F)C(C2=CC=C(O2)Br)NC(C)C | Cc1cc(C(NC(C)C)c2ccc(Br)o2)c(F)cc1F | [C][C][=C][C][Branch2][Ring1][Ring2][C][Branch1][#Branch1][N][C][Branch1][C][C][C][C][=C][C][=C][Branch1][C][Br][O][Ring1][=Branch1][=C][Branch1][C][F][C][=C][Ring2][Ring1][C][F] | InChI=1S/C15H16BrF2NO/c1-8(2)19-15(13-4-5-14(16)20-13)10-6-9(3)11(17)7-12(10)18/h4-8,15,19H,1-3H3 | N-[(5-bromofuran-2-yl)-(2,4-difluoro-5-methylphenyl)methyl]propan-2-amine | C15H16BrF2NO | InChI | |||
84,026,953 | CC(C)(C)C1=CC(=C(S1)C(=O)CN)O | CC(C)(C)c1cc(O)c(C(=O)CN)s1 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][C][O][=C][Branch1][#Branch1][C][=Branch1][C][=O][C][N][S][Ring1][#Branch2] | InChI=1S/C10H15NO2S/c1-10(2,3)8-4-6(12)9(14-8)7(13)5-11/h4,12H,5,11H2,1-3H3 | 2-amino-1-(5-tert-butyl-3-hydroxythiophen-2-yl)ethanone | C10H15NO2S | InChI | |||
101,452,451 | C1=CC=C(C=C1)CN2C(=NN=N2)C3C4=CC=CC=C4C(=O)N3C5=CC=C(C=C5)Cl | O=C1c2ccccc2C(c2nnnn2Cc2ccccc2)N1c1ccc(Cl)cc1 | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][P][C][=N][N][=N][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | InChI=1S/C22H16ClN5O/c23-16-10-12-17(13-11-16)28-20(18-8-4-5-9-19(18)22(28)29)21-24-25-26-27(21)14-15-6-2-1-3-7-15/h1-13,20H,14H2 | 3-(1-benzyltetrazol-5-yl)-2-(4-chlorophenyl)-3H-isoindol-1-one | C22H16ClN5O | InChI | |||
116,838,738 | CNCCC(C1=CN=CC=C1)(F)F | CNCCC(F)(F)c1cccnc1 | [C][N][C][C][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][Ring1][=Branch1] | InChI=1S/C9H12F2N2/c1-12-6-4-9(10,11)8-3-2-5-13-7-8/h2-3,5,7,12H,4,6H2,1H3 | 3,3-difluoro-N-methyl-3-pyridin-3-ylpropan-1-amine | C9H12F2N2 | InChI | |||
133,868,296 | CC1=CC=C(C=C1)SCCC(=O)N(CC2=CC=NC=C2)C3CC3 | Cc1ccc(SCCC(=O)N(Cc2ccncc2)C2CC2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][S][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch1] | InChI=1S/C19H22N2OS/c1-15-2-6-18(7-3-15)23-13-10-19(22)21(17-4-5-17)14-16-8-11-20-12-9-16/h2-3,6-9,11-12,17H,4-5,10,13-14H2,1H3 | N-cyclopropyl-3-(4-methylphenyl)sulfanyl-N-(pyridin-4-ylmethyl)propanamide | C19H22N2OS | InChI | |||
1,772,621 | CC(=O)O[C@@H]1CC[C@]2([C@H]3CC[C@]4([C@@H]([C@H]3C=CC2=C1)CC[C@]45CCC(=O)O5)C)C | CC(=O)O[C@H]1C=C2C=C[C@@H]3[C@H]4CC[C@]5(CCC(=O)O5)[C@@]4(C)CC[C@@H]3[C@]2(C)CC1 | [C][C][=Branch1][C][=O][O][C@H1][C][=C][C][=C][C@@H1][C@H1][C][C][C@][Branch1][#Branch2][C][C][C][=Branch1][C][=O][O][Ring1][=Branch1][C@@][Ring1][#Branch2][Branch1][C][C][C][C][C@@H1][Ring1][#C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C][C][Ring2][Ring1][Branch2] | InChI=1S/C24H32O4/c1-15(25)27-17-6-10-22(2)16(14-17)4-5-18-19(22)7-11-23(3)20(18)8-12-24(23)13-9-21(26)28-24/h4-5,14,17-20H,6-13H2,1-3H3/t17-,18+,19+,20-,22-,23+,24+/m1/s1 | [(3R,8S,9S,10S,13S,14R,17S)-10,13-dimethyl-5'-oxospiro[1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-yl] acetate | C24H32O4 | InChI | |||
11,207,154 | C[C@H]1CC[C@H](O1)C2=CC=C(C=C2)C3=CC=CC=C3 | C[C@H]1CC[C@@H](c2ccc(-c3ccccc3)cc2)O1 | [C][C@H1][C][C][C@@H1][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][O][Ring1][P] | InChI=1S/C17H18O/c1-13-7-12-17(18-13)16-10-8-15(9-11-16)14-5-3-2-4-6-14/h2-6,8-11,13,17H,7,12H2,1H3/t13-,17-/m0/s1 | (2S,5S)-2-methyl-5-(4-phenylphenyl)oxolane | C17H18O | InChI | |||
133,750,713 | C1COCCN1CCCN(CC2=CC=NC=C2)C(=O)COC3=CC=C(C=C3)C#N | N#Cc1ccc(OCC(=O)N(CCCN2CCOCC2)Cc2ccncc2)cc1 | [N][#C][C][=C][C][=C][Branch2][Ring1][=C][O][C][C][=Branch1][C][=O][N][Branch1][N][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][O] | InChI=1S/C22H26N4O3/c23-16-19-2-4-21(5-3-19)29-18-22(27)26(17-20-6-8-24-9-7-20)11-1-10-25-12-14-28-15-13-25/h2-9H,1,10-15,17-18H2 | 2-(4-cyanophenoxy)-N-(3-morpholin-4-ylpropyl)-N-(pyridin-4-ylmethyl)acetamide | C22H26N4O3 | InChI | |||
172,596,416 | CCC1=C(C=CC2=CC(=CC(=C21)C3=C(C4=C(C5=CC(C(N=C53)C)C)C(=NC(=N4)OCC6(COC6)CF)N7CCCN=C(C7)/C=C(/C(=O)N(C)C)\N)F)O)F | CCc1c(F)ccc2cc(O)cc(-c3c(F)c4nc(OCC5(CF)COC5)nc(N5CCCN=C(/C=C(\N)C(=O)N(C)C)C5)c4c4c3=NC(C)C(C)C=4)c12 | [C][C][C][=C][Branch1][C][F][C][=C][C][=C][C][Branch1][C][O][=C][C][Branch2][=Branch1][#Branch2][C][=C][Branch1][C][F][C][=N][C][Branch1][=N][O][C][C][Branch1][Ring1][C][F][C][O][C][Ring1][=Branch1][=N][C][Branch2][Ring1][#Branch2][N][C][C][C][N][=C][Branch1][#C][/C][=C][Branch1][C][\N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Ring1][#C][=C][Ring2][Ring1][=N][C][C][Ring2][Ring2][C][=N][C][Branch1][C][C][C][Branch1][C][C][C][=Ring1][Branch2][=C][Ring2][Branch1][Ring2][Ring2][Ring2][#C] | InChI=1S/C40H44F3N7O4/c1-6-26-29(42)9-8-23-13-25(51)15-27(31(23)26)32-34(43)36-33(28-12-21(2)22(3)46-35(28)32)37(48-39(47-36)54-20-40(17-41)18-53-19-40)50-11-7-10-45-24(16-50)14-30(44)38(52)49(4)5/h8-9,12-15,21-22,51H,6-7,10-11,16-20,44H2,1-5H3/b30-14- | (Z)-2-amino-3-[1-[6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-fluoro-3-[[3-(fluoromethyl)oxetan-3-yl]methoxy]-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide | C40H44F3N7O4 | InChI | |||
62,120,010 | CCN(C1=CC=CC=C1F)C2=CC=C(O2)C=O | CCN(c1ccc(C=O)o1)c1ccccc1F | [C][C][N][Branch1][N][C][=C][C][=C][Branch1][Ring1][C][=O][O][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | InChI=1S/C13H12FNO2/c1-2-15(12-6-4-3-5-11(12)14)13-8-7-10(9-16)17-13/h3-9H,2H2,1H3 | 5-(N-ethyl-2-fluoroanilino)furan-2-carbaldehyde | C13H12FNO2 | InChI | |||
108,514,227 | C1CCCCCC(CCCCC1)NC(=O)C(=O)NC2=CC=CC=C2O | O=C(Nc1ccccc1O)C(=O)NC1CCCCCCCCCCC1 | [O][=C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][C][C][C][C][C][Ring1][N] | InChI=1S/C20H30N2O3/c23-18-15-11-10-14-17(18)22-20(25)19(24)21-16-12-8-6-4-2-1-3-5-7-9-13-16/h10-11,14-16,23H,1-9,12-13H2,(H,21,24)(H,22,25) | N-cyclododecyl-N'-(2-hydroxyphenyl)oxamide | C20H30N2O3 | InChI | |||
114,727,977 | CC1=C(C=CC(=C1)C(C2=CC3=C(O2)C(=CC=C3)Cl)NC)F | CNC(c1ccc(F)c(C)c1)c1cc2cccc(Cl)c2o1 | [C][N][C][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][C][=C][Ring1][Branch2][C][=C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][O][Ring1][#Branch2] | InChI=1S/C17H15ClFNO/c1-10-8-11(6-7-14(10)19)16(20-2)15-9-12-4-3-5-13(18)17(12)21-15/h3-9,16,20H,1-2H3 | 1-(7-chloro-1-benzofuran-2-yl)-1-(4-fluoro-3-methylphenyl)-N-methylmethanamine | C17H15ClFNO | InChI | |||
18,443,737 | C1=CC(=C(C2=CC3=CC(=C(C=C3C=C21)CO)O)CO)O | OCc1cc2cc3ccc(O)c(CO)c3cc2cc1O | [O][C][C][=C][C][=C][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring1][C][O][=C][Ring1][=Branch2][C][=C][Ring1][=N][C][=C][Ring1][P][O] | InChI=1S/C16H14O4/c17-7-12-4-10-3-9-1-2-15(19)14(8-18)13(9)5-11(10)6-16(12)20/h1-6,17-20H,7-8H2 | 1,6-bis(hydroxymethyl)anthracene-2,7-diol | C16H14O4 | InChI | |||
103,394,134 | CC(CC(=O)C1=CC(=C(C=C1OC)F)Br)CC(C)(C)C | COc1cc(F)c(Br)cc1C(=O)CC(C)CC(C)(C)C | [C][O][C][=C][C][Branch1][C][F][=C][Branch1][C][Br][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C] | InChI=1S/C16H22BrFO2/c1-10(9-16(2,3)4)6-14(19)11-7-12(17)13(18)8-15(11)20-5/h7-8,10H,6,9H2,1-5H3 | 1-(5-bromo-4-fluoro-2-methoxyphenyl)-3,5,5-trimethylhexan-1-one | C16H22BrFO2 | InChI | |||
176,658,732 | CC1=NN=C2N1CCN(C2=C)C(C3=CC=C(C=C3)Br)C(F)(F)F | C=C1c2nnc(C)n2CCN1C(c1ccc(Br)cc1)C(F)(F)F | [C][=C][C][=N][N][=C][Branch1][C][C][N][Ring1][=Branch1][C][C][N][Ring1][#Branch2][C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F] | InChI=1S/C15H14BrF3N4/c1-9-14-21-20-10(2)23(14)8-7-22(9)13(15(17,18)19)11-3-5-12(16)6-4-11/h3-6,13H,1,7-8H2,2H3 | 7-[1-(4-bromophenyl)-2,2,2-trifluoroethyl]-3-methyl-8-methylidene-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine | C15H14BrF3N4 | InChI | |||
121,201,396 | CCOCC1CCN(CC1)C(=O)/C=C/C(=O)O | CCOCC1CCN(C(=O)/C=C/C(=O)O)CC1 | [C][C][O][C][C][C][C][N][Branch1][N][C][=Branch1][C][=O][/C][=C][/C][=Branch1][C][=O][O][C][C][Ring1][=N] | InChI=1S/C12H19NO4/c1-2-17-9-10-5-7-13(8-6-10)11(14)3-4-12(15)16/h3-4,10H,2,5-9H2,1H3,(H,15,16)/b4-3+ | (E)-4-[4-(ethoxymethyl)piperidin-1-yl]-4-oxobut-2-enoic acid | C12H19NO4 | InChI | |||
57,777,899 | CCOC(=O)C[C@H]1C2=NN=C(N2C3=C(C=C(C=C3)C(F)(F)F)[C@@H](O1)C4=C(C(=CC=C4)OC)OC)C(C)(F)F | CCOC(=O)C[C@@H]1O[C@@H](c2cccc(OC)c2OC)c2cc(C(F)(F)F)ccc2-n2c1nnc2C(C)(F)F | [C][C][O][C][=Branch1][C][=O][C][C@@H1][O][C@@H1][Branch1][#C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][N][C][Ring2][Ring1][=Branch2][=N][N][=C][Ring1][Branch1][C][Branch1][C][C][Branch1][C][F][F] | InChI=1S/C25H24F5N3O5/c1-5-37-19(34)12-18-22-31-32-23(24(2,26)27)33(22)16-10-9-13(25(28,29)30)11-15(16)20(38-18)14-7-6-8-17(35-3)21(14)36-4/h6-11,18,20H,5,12H2,1-4H3/t18-,20-/m0/s1 | ethyl 2-[(4S,6R)-1-(1,1-difluoroethyl)-6-(2,3-dimethoxyphenyl)-8-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetate | C25H24F5N3O5 | InChI | |||
168,120,429 | CN1C=NC(=N1)CN2C(=O)N=C(N(C2=O)C3(CC3)C4=CC(=C(C=C4)F)F)NC5=CC=C(C=C5)OC | COc1ccc(Nc2nc(=O)n(Cc3ncn(C)n3)c(=O)n2C2(c3ccc(F)c(F)c3)CC2)cc1 | [C][O][C][=C][C][=C][Branch2][Branch1][C][N][C][=N][C][=Branch1][C][=O][N][Branch1][N][C][C][N][=C][N][Branch1][C][C][N][=Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][#C][C][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][C][Ring1][O][C][=C][Ring2][Ring1][P] | InChI=1S/C23H21F2N7O3/c1-30-13-26-19(29-30)12-31-21(33)28-20(27-15-4-6-16(35-2)7-5-15)32(22(31)34)23(9-10-23)14-3-8-17(24)18(25)11-14/h3-8,11,13H,9-10,12H2,1-2H3,(H,27,28,33) | 1-[1-(3,4-difluorophenyl)cyclopropyl]-6-(4-methoxyanilino)-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1,3,5-triazine-2,4-dione | C23H21F2N7O3 | InChI | |||
102,538,057 | CC(C)OC1=C2C(=C(C=C1)Cl)SC(=C2Cl)C(=O)Cl | CC(C)Oc1ccc(Cl)c2sc(C(=O)Cl)c(Cl)c12 | [C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][S][C][Branch1][=Branch1][C][=Branch1][C][=O][Cl][=C][Branch1][C][Cl][C][Ring1][=C][=Ring1][=Branch2] | InChI=1S/C12H9Cl3O2S/c1-5(2)17-7-4-3-6(13)10-8(7)9(14)11(18-10)12(15)16/h3-5H,1-2H3 | 3,7-dichloro-4-propan-2-yloxy-1-benzothiophene-2-carbonyl chloride | C12H9Cl3O2S | InChI | |||
53,768,895 | COC(=O)C1(CCN(CC1)C(=O)OCC2=CC=CC=C2)N3CCCCC3=O | COC(=O)C1(N2CCCCC2=O)CCN(C(=O)OCc2ccccc2)CC1 | [C][O][C][=Branch1][C][=O][C][Branch1][#Branch2][N][C][C][C][C][C][Ring1][=Branch1][=O][C][C][N][Branch1][#C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][#Branch1] | InChI=1S/C20H26N2O5/c1-26-18(24)20(22-12-6-5-9-17(22)23)10-13-21(14-11-20)19(25)27-15-16-7-3-2-4-8-16/h2-4,7-8H,5-6,9-15H2,1H3 | 1-O-benzyl 4-O-methyl 4-(2-oxopiperidin-1-yl)piperidine-1,4-dicarboxylate | C20H26N2O5 | InChI | |||
135,225,609 | CCCC(C(C)(F)F)SCC1=CC=C(C=C1)F | CCCC(SCc1ccc(F)cc1)C(C)(F)F | [C][C][C][C][Branch1][=C][S][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][C][Branch1][C][F][F] | InChI=1S/C13H17F3S/c1-3-4-12(13(2,15)16)17-9-10-5-7-11(14)8-6-10/h5-8,12H,3-4,9H2,1-2H3 | 1-(2,2-difluorohexan-3-ylsulfanylmethyl)-4-fluorobenzene | C13H17F3S | InChI | |||
42,482,623 | CC1=CC=C(C=C1)OCC(=O)N2CCC3=C(C(=CC(=O)N3CC2)OCC4=CC=CC=N4)C(=O)OC | COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(C(=O)COc1ccc(C)cc1)CC2 | [C][O][C][=Branch1][C][=O][C][C][Branch1][O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][C][=Branch1][C][=O][N][C][=Ring1][#C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][C] | InChI=1S/C26H27N3O6/c1-18-6-8-20(9-7-18)34-17-24(31)28-12-10-21-25(26(32)33-2)22(15-23(30)29(21)14-13-28)35-16-19-5-3-4-11-27-19/h3-9,11,15H,10,12-14,16-17H2,1-2H3 | methyl 3-[2-(4-methylphenoxy)acetyl]-7-oxo-9-(pyridin-2-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate | C26H27N3O6 | InChI | |||
140,004,016 | CC(C=S(=O)=O)C(=O)[O-].[Na+] | CC(C=S(=O)=O)C(=O)[O-].[Na+] | [C][C][Branch1][#Branch1][C][=S][=Branch1][C][=O][=O][C][=Branch1][C][=O][O-1].[Na+1] | InChI=1S/C4H6O4S.Na/c1-3(4(5)6)2-9(7)8;/h2-3H,1H3,(H,5,6);/q;+1/p-1 | sodium 2-methyl-3-sulfonylpropanoate | C4H5NaO4S | InChI | |||
99,674,143 | CCOC1=C(C=CC(=C1)[C@H]2/C(=C(/C3=CC4=C(C=C3)OCCO4)\O)/C(=O)C(=O)N2C5=NC(=C(S5)C(=O)OCC=C)C)OCCC(C)C | C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)OCCO4)[C@@H]2c2ccc(OCCC(C)C)c(OCC)c2)nc1C | [C][=C][C][O][C][=Branch1][C][=O][C][S][C][Branch2][Branch1][=N][N][C][=Branch1][C][=O][C][=Branch1][C][=O][/C][=Branch2][Ring1][Branch1][=C][Branch1][C][/O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C@@H1][Ring2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][O][C][C][C][Branch1][C][C][C][C][Branch1][Ring2][O][C][C][=C][Ring1][#C][=N][C][=Ring2][Ring2][#Branch1][C] | InChI=1S/C34H36N2O9S/c1-6-13-45-33(40)31-20(5)35-34(46-31)36-28(21-8-10-23(25(17-21)41-7-2)42-14-12-19(3)4)27(30(38)32(36)39)29(37)22-9-11-24-26(18-22)44-16-15-43-24/h6,8-11,17-19,28,37H,1,7,12-16H2,2-5H3/b29-27+/t28-/m0/s1 | prop-2-enyl 2-[(2S,3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate | C34H36N2O9S | InChI | |||
61,282,313 | CCN(CC)CCC1=NC=C(S1)CNC(C)C | CCN(CC)CCc1ncc(CNC(C)C)s1 | [C][C][N][Branch1][Ring1][C][C][C][C][C][=N][C][=C][Branch1][Branch2][C][N][C][Branch1][C][C][C][S][Ring1][#Branch2] | InChI=1S/C13H25N3S/c1-5-16(6-2)8-7-13-15-10-12(17-13)9-14-11(3)4/h10-11,14H,5-9H2,1-4H3 | N-[[2-[2-(diethylamino)ethyl]-1,3-thiazol-5-yl]methyl]propan-2-amine | C13H25N3S | InChI | |||
95,799,891 | CC1=CC(=NC(=N1)N2CCC[C@H](C2)C3=NC(=NC=C3C4=CC(=NO4)C)N5CCOCC5)C | Cc1cc(-c2cnc(N3CCOCC3)nc2[C@@H]2CCCN(c3nc(C)cc(C)n3)C2)on1 | [C][C][C][=C][Branch2][Ring2][O][C][=C][N][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][=C][Ring1][N][C@@H1][C][C][C][N][Branch1][#C][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2][C][Ring1][=C][O][N][=Ring2][Ring1][#C] | InChI=1S/C23H29N7O2/c1-15-11-16(2)26-23(25-15)30-6-4-5-18(14-30)21-19(20-12-17(3)28-32-20)13-24-22(27-21)29-7-9-31-10-8-29/h11-13,18H,4-10,14H2,1-3H3/t18-/m1/s1 | 4-[4-[(3R)-1-(4,6-dimethylpyrimidin-2-yl)piperidin-3-yl]-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-2-yl]morpholine | C23H29N7O2 | InChI | |||
106,393,270 | CC1=CC(=NC=C1N)NCC2=NOC=N2 | Cc1cc(NCc2ncon2)ncc1N | [C][C][=C][C][Branch1][#Branch2][N][C][C][N][=C][O][N][=Ring1][Branch1][=N][C][=C][Ring1][=N][N] | InChI=1S/C9H11N5O/c1-6-2-8(11-3-7(6)10)12-4-9-13-5-15-14-9/h2-3,5H,4,10H2,1H3,(H,11,12) | 4-methyl-2-N-(1,2,4-oxadiazol-3-ylmethyl)pyridine-2,5-diamine | C9H11N5O | InChI | |||
19,860,566 | CC1=NN2C(=NN(C2=C1C(=O)C)C(=O)C)CCCC3=CC=C(C=C3)[N+](=O)[O-] | CC(=O)c1c(C)nn2c(CCCc3ccc([N+](=O)[O-])cc3)nn(C(C)=O)c12 | [C][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][C][Branch2][Ring1][Ring1][C][C][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][=N][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][=Ring2][Ring1][Branch2][Ring2][Ring1][Ring2] | InChI=1S/C18H19N5O4/c1-11-17(12(2)24)18-21(13(3)25)20-16(22(18)19-11)6-4-5-14-7-9-15(10-8-14)23(26)27/h7-10H,4-6H2,1-3H3 | 1-[1-acetyl-6-methyl-3-[3-(4-nitrophenyl)propyl]pyrazolo[5,1-c][1,2,4]triazol-7-yl]ethanone | C18H19N5O4 | InChI | |||
24,978,164 | C=C(C(=O)C1=CC=CC=C1)S(=O)CC2=CC=CC=C2 | C=C(C(=O)c1ccccc1)S(=O)Cc1ccccc1 | [C][=C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | InChI=1S/C16H14O2S/c1-13(16(17)15-10-6-3-7-11-15)19(18)12-14-8-4-2-5-9-14/h2-11H,1,12H2 | 2-benzylsulfinyl-1-phenylprop-2-en-1-one | C16H14O2S | InChI | |||
155,181,883 | CC1(C2=CC=CC=C2C3=C1C=C(C=C3)N(C4=CC=C(C=C4)C5=CC6=CC=CC=C6C7=CC=CC=C75)C8=C(C=C(C=C8)C9=CC=CC=C9)C1=CC2=CC=CC=C2C=C1)C | CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4cc5ccccc5c5ccccc45)cc3)c3ccc(-c4ccccc4)cc3-c3ccc4ccccc4c3)cc21 | [C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][=Branch1][Branch1][N][Branch2][Ring1][P][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][Ring2][Ring2][P][Ring2][Branch1][=Branch2] | InChI=1S/C57H41N/c1-57(2)54-23-13-12-22-50(54)51-32-31-46(37-55(51)57)58(45-29-26-40(27-30-45)52-36-43-18-8-9-19-47(43)48-20-10-11-21-49(48)52)56-33-28-42(38-14-4-3-5-15-38)35-53(56)44-25-24-39-16-6-7-17-41(39)34-44/h3-37H,1-2H3 | 9,9-dimethyl-N-(2-naphthalen-2-yl-4-phenylphenyl)-N-(4-phenanthren-9-ylphenyl)fluoren-2-amine | C57H41N | InChI | |||
163,873,029 | C1=CC=C(C=C1)C2=NC(=NC(=N2)C3=NC=C(C4=C3C5=CC=CC=C5O4)C6=CC=CC7=CC=CC=C76)C8=CC=CC9=C8SC1=CC=CC=C91 | c1ccc(-c2nc(-c3cccc4c3sc3ccccc34)nc(-c3ncc(-c4cccc5ccccc45)c4oc5ccccc5c34)n2)cc1 | [C][=C][C][=C][Branch2][=Branch1][#Branch1][C][=N][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=N][C][Branch2][Ring2][Branch1][C][=N][C][=C][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][#Branch1][=Ring1][=Branch2][=N][Ring2][Ring2][#Branch2][C][=C][Ring2][Ring2][S] | InChI=1S/C42H24N4OS/c1-2-13-26(14-3-1)40-44-41(32-21-11-20-30-29-17-7-9-23-35(29)48-39(30)32)46-42(45-40)37-36-31-18-6-8-22-34(31)47-38(36)33(24-43-37)28-19-10-15-25-12-4-5-16-27(25)28/h1-24H | 1-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-4-naphthalen-1-yl-[1]benzofuro[3,2-c]pyridine | C42H24N4OS | InChI | |||
53,899,524 | C1CCC(C1)OC[C@H]2[C@@H]3CC[C@H]([C@@H]2CC=CCCCC(=O)O)O3 | O=C(O)CCCC=CC[C@@H]1[C@@H](COC2CCCC2)[C@@H]2CC[C@H]1O2 | [O][=C][Branch1][C][O][C][C][C][C][=C][C][C@@H1][C@@H1][Branch1][#Branch2][C][O][C][C][C][C][C][Ring1][Branch1][C@@H1][C][C][C@H1][Ring1][=N][O][Ring1][Branch1] | InChI=1S/C19H30O4/c20-19(21)10-4-2-1-3-9-15-16(18-12-11-17(15)23-18)13-22-14-7-5-6-8-14/h1,3,14-18H,2,4-13H2,(H,20,21)/t15-,16-,17-,18+/m1/s1 | 7-[(1R,2R,3S,4S)-3-(cyclopentyloxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid | C19H30O4 | InChI | |||
55,024,501 | CC(C)(CNCCC1CCCCN1C)N(C)C | CN1CCCCC1CCNCC(C)(C)N(C)C | [C][N][C][C][C][C][C][Ring1][=Branch1][C][C][N][C][C][Branch1][C][C][Branch1][C][C][N][Branch1][C][C][C] | InChI=1S/C14H31N3/c1-14(2,16(3)4)12-15-10-9-13-8-6-7-11-17(13)5/h13,15H,6-12H2,1-5H3 | 2-N,2-N,2-trimethyl-1-N-[2-(1-methylpiperidin-2-yl)ethyl]propane-1,2-diamine | C14H31N3 | InChI | |||
135,571,055 | CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C=C4C=CC(=CC4=C3O)N=NC5=C(C=C(C=C5)O)N)S(=O)(=O)O)C)N=NC6=C(C7=C(C=C(C=C7C=C6S(=O)(=O)O)S(=O)(=O)O)N=NC8=C(C=C(C=C8)O)N)O | Cc1cc(-c2ccc(N=Nc3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)cc(N=Nc5ccc(O)cc5N)c4c3O)c(C)c2)ccc1N=Nc1c(S(=O)(=O)O)cc2ccc(N=Nc3ccc(O)cc3N)cc2c1O | [C][C][=C][C][Branch2][=Branch1][#Branch1][C][=C][C][=C][Branch2][Branch1][Branch2][N][=N][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Branch1][#C][N][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][N][O][C][Branch1][C][C][=C][Ring2][Ring2][=Branch1][=C][C][=C][Ring2][Ring2][N][N][=N][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][#C][N][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][=C][C][Ring1][S][=C][Ring2][Ring1][Branch2][O] | InChI=1S/C46H36N10O13S3/c1-22-13-24(4-9-35(22)50-55-43-40(71(64,65)66)16-26-3-6-28(18-32(26)45(43)59)49-52-37-11-7-29(57)19-33(37)47)25-5-10-36(23(2)14-25)51-56-44-41(72(67,68)69)17-27-15-31(70(61,62)63)21-39(42(27)46(44)60)54-53-38-12-8-30(58)20-34(38)48/h3-21,57-60H,47-48H2,1-2H3,(H,61,62,63)(H,64,65,66)(H,67,68,69) | 5-[(2-amino-4-hydroxyphenyl)diazenyl]-3-[[4-[4-[[7-[(2-amino-4-hydroxyphenyl)diazenyl]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid | C46H36N10O13S3 | InChI | |||
163,010,498 | C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC(=O)C=CC6=CC(=C(C=C6)O)OC)C)C)[C@@H]2[C@H]1C)C)C(=O)O | COc1cc(C=CC(=O)O[C@H]2CC[C@]3(C)[C@H]4CC=C5[C@@H]6[C@@H](C)[C@H](C)CC[C@]6(C(=O)O)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)ccc1O | [C][O][C][=C][C][Branch2][=Branch1][Branch1][C][=C][C][=Branch1][C][=O][O][C@H1][C][C][C@][Branch1][C][C][C@H1][C][C][=C][C@@H1][C@@H1][Branch1][C][C][C@H1][Branch1][C][C][C][C][C@][Ring1][Branch2][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C@@][Ring1][#C][Branch1][C][C][C@][Ring2][Ring1][Ring2][Branch1][C][C][C][C][C@H1][Ring2][Ring1][#Branch2][C][Ring2][Ring1][=C][Branch1][C][C][C][=C][C][=C][Ring2][Ring2][O][O] | InChI=1S/C40H56O6/c1-24-15-20-40(35(43)44)22-21-38(6)27(34(40)25(24)2)11-13-31-37(5)18-17-32(36(3,4)30(37)16-19-39(31,38)7)46-33(42)14-10-26-9-12-28(41)29(23-26)45-8/h9-12,14,23-25,30-32,34,41H,13,15-22H2,1-8H3,(H,43,44)/t24-,25+,30+,31-,32+,34+,37+,38-,39-,40+/m1/s1 | (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid | C40H56O6 | InChI | |||
155,881,839 | CC1=NN(C(=C1S(=O)(=O)NC2=CC(=C(C=C2)Cl)C(F)(F)F)F)C | Cc1nn(C)c(F)c1S(=O)(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][F][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O] | InChI=1S/C12H10ClF4N3O2S/c1-6-10(11(14)20(2)18-6)23(21,22)19-7-3-4-9(13)8(5-7)12(15,16)17/h3-5,19H,1-2H3 | N-[4-chloro-3-(trifluoromethyl)phenyl]-5-fluoro-1,3-dimethylpyrazole-4-sulfonamide | C12H10ClF4N3O2S | InChI | |||
28,940,072 | COC(=O)CCN1C2=CC=CC=C2N=CC1=O | COC(=O)CCn1c(=O)cnc2ccccc21 | [C][O][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] | InChI=1S/C12H12N2O3/c1-17-12(16)6-7-14-10-5-3-2-4-9(10)13-8-11(14)15/h2-5,8H,6-7H2,1H3 | methyl 3-(2-oxoquinoxalin-1-yl)propanoate | C12H12N2O3 | InChI | |||
82,389,337 | C1CNCCC1C2=CNC3=C2C(=NC=C3)Cl | Clc1nccc2[nH]cc(C3CCNCC3)c12 | [Cl][C][=N][C][=C][C][NH1][C][=C][Branch1][=Branch2][C][C][C][N][C][C][Ring1][=Branch1][C][Ring1][#C][=Ring1][O] | InChI=1S/C12H14ClN3/c13-12-11-9(8-1-4-14-5-2-8)7-16-10(11)3-6-15-12/h3,6-8,14,16H,1-2,4-5H2 | 4-chloro-3-piperidin-4-yl-1H-pyrrolo[3,2-c]pyridine | C12H14ClN3 | InChI | |||
140,660,170 | CC1CC(CC(C1C)CC2CC(C(CC2C)O)C)CC3CC(C(C(C3)CC4CC(C(CC4C)O)C)O)C | CC1CC(CC2CC(CC3CC(C)C(O)C(CC4CC(C)C(O)CC4C)C3)CC(C)C2C)C(C)CC1O | [C][C][C][C][Branch2][Branch1][Ring2][C][C][C][C][Branch2][Ring2][Ring1][C][C][C][C][Branch1][C][C][C][Branch1][C][O][C][Branch1][P][C][C][C][C][Branch1][C][C][C][Branch1][C][O][C][C][Ring1][Branch2][C][C][Ring2][Ring1][C][C][C][Branch1][C][C][C][Ring2][Ring1][#Branch2][C][C][Branch1][C][C][C][C][Ring2][Ring2][Ring1][O] | InChI=1S/C34H62O3/c1-19-8-26(15-30(25(19)7)17-28-10-22(4)32(35)12-20(28)2)14-27-9-24(6)34(37)31(16-27)18-29-11-23(5)33(36)13-21(29)3/h19-37H,8-18H2,1-7H3 | 2-[(4-hydroxy-2,5-dimethylcyclohexyl)methyl]-4-[[3-[(4-hydroxy-2,5-dimethylcyclohexyl)methyl]-4,5-dimethylcyclohexyl]methyl]-6-methylcyclohexan-1-ol | C34H62O3 | InChI | |||
115,793,714 | CCOC1=CN=CC(=C1)C(=O)C2=CC3=C(CCC3)C=C2 | CCOc1cncc(C(=O)c2ccc3c(c2)CCC3)c1 | [C][C][O][C][=C][N][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][=C][Ring1][P] | InChI=1S/C17H17NO2/c1-2-20-16-9-15(10-18-11-16)17(19)14-7-6-12-4-3-5-13(12)8-14/h6-11H,2-5H2,1H3 | 2,3-dihydro-1H-inden-5-yl-(5-ethoxy-3-pyridinyl)methanone | C17H17NO2 | InChI | |||
124,155,293 | CC1(CC(=NC1)SC)C.I | CSC1=NCC(C)(C)C1.I | [C][S][C][=N][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch1].[I] | InChI=1S/C7H13NS.HI/c1-7(2)4-6(9-3)8-5-7;/h4-5H2,1-3H3;1H | 3,3-dimethyl-5-methylsulfanyl-2,4-dihydropyrrole;hydroiodide | C7H14INS | InChI | |||
91,138,792 | C1COCCN1C[C@@H]2C=C(NO2)C3=NC=C(C=C3)C4=C(C=C(C=C4)N5C[C@H](OC5=O)CCN6C=CN=N6)F | O=C1O[C@H](CCn2ccnn2)CN1c1ccc(-c2ccc(C3=C[C@@H](CN4CCOCC4)ON3)nc2)c(F)c1 | [O][=C][O][C@H1][Branch1][#Branch2][C][C][N][C][=C][N][=N][Ring1][Branch1][C][N][Ring1][N][C][=C][C][=C][Branch2][Ring1][#C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][C@@H1][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][O][N][Ring1][N][N][=C][Ring2][Ring1][C][C][Branch1][C][F][=C][Ring2][Ring1][=Branch2] | InChI=1S/C26H28FN7O4/c27-23-13-19(34-17-20(37-26(34)35)5-7-33-8-6-29-31-33)2-3-22(23)18-1-4-24(28-15-18)25-14-21(38-30-25)16-32-9-11-36-12-10-32/h1-4,6,8,13-15,20-21,30H,5,7,9-12,16-17H2/t20-,21+/m1/s1 | (5R)-3-[3-fluoro-4-[6-[(5S)-5-(morpholin-4-ylmethyl)-2,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]phenyl]-5-[2-(triazol-1-yl)ethyl]-1,3-oxazolidin-2-one | C26H28FN7O4 | InChI | |||
58,584,473 | CC[C@H]1CCC[C@H](N1S(=O)(=O)C2=CC=C(C=C2)Cl)C(=C)C(=O)OC | C=C(C(=O)OC)[C@@H]1CCC[C@H](CC)N1S(=O)(=O)c1ccc(Cl)cc1 | [C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C@@H1][C][C][C][C@H1][Branch1][Ring1][C][C][N][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | InChI=1S/C17H22ClNO4S/c1-4-14-6-5-7-16(12(2)17(20)23-3)19(14)24(21,22)15-10-8-13(18)9-11-15/h8-11,14,16H,2,4-7H2,1,3H3/t14-,16-/m0/s1 | methyl 2-[(2S,6S)-1-(4-chlorophenyl)sulfonyl-6-ethylpiperidin-2-yl]prop-2-enoate | C17H22ClNO4S | InChI | |||
58,955,257 | CN(CCC1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C(=O)C(C2=CC=C(C=C2)F)N3CCOCC3 | CN(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)C(c1ccc(F)cc1)N1CCOCC1 | [C][N][Branch2][Ring1][#C][C][C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=C][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][O][C][C][Ring1][=Branch1] | InChI=1S/C23H23F7N2O2/c1-31(7-6-15-12-17(22(25,26)27)14-18(13-15)23(28,29)30)21(33)20(32-8-10-34-11-9-32)16-2-4-19(24)5-3-16/h2-5,12-14,20H,6-11H2,1H3 | N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluorophenyl)-N-methyl-2-morpholin-4-ylacetamide | C23H23F7N2O2 | InChI | |||
162,388,661 | CN(C)C1CCC2=C(C1)C3=C(N2)C=CN=C3 | CN(C)C1CCc2[nH]c3ccncc3c2C1 | [C][N][Branch1][C][C][C][C][C][C][NH1][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][Ring1][=N] | InChI=1S/C13H17N3/c1-16(2)9-3-4-12-10(7-9)11-8-14-6-5-13(11)15-12/h5-6,8-9,15H,3-4,7H2,1-2H3 | N,N-dimethyl-6,7,8,9-tetrahydro-5H-pyrido[4,3-b]indol-8-amine | C13H17N3 | InChI | |||
62,063,725 | CCCN1C=C(N=C1C)S(=O)(=O)NC2=C(C=C(C=C2)Cl)N | CCCn1cc(S(=O)(=O)Nc2ccc(Cl)cc2N)nc1C | [C][C][C][N][C][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][N][=C][Ring1][P][C] | InChI=1S/C13H17ClN4O2S/c1-3-6-18-8-13(16-9(18)2)21(19,20)17-12-5-4-10(14)7-11(12)15/h4-5,7-8,17H,3,6,15H2,1-2H3 | N-(2-amino-4-chlorophenyl)-2-methyl-1-propylimidazole-4-sulfonamide | C13H17ClN4O2S | InChI | |||
89,683,085 | CC(=O)[C@H]1CCC[C@@H]1NC | CN[C@H]1CCC[C@@H]1C(C)=O | [C][N][C@H1][C][C][C][C@@H1][Ring1][Branch1][C][Branch1][C][C][=O] | InChI=1S/C8H15NO/c1-6(10)7-4-3-5-8(7)9-2/h7-9H,3-5H2,1-2H3/t7-,8+/m1/s1 | 1-[(1S,2S)-2-(methylamino)cyclopentyl]ethanone | C8H15NO | InChI | |||
111,792,962 | CN=C(NCC1=CC(=CC=C1)Cl)NCC2=CC=CC=C2S(=O)(=O)N3CCN(CC3)C | CN=C(NCc1cccc(Cl)c1)NCc1ccccc1S(=O)(=O)N1CCN(C)CC1 | [C][N][=C][Branch1][=C][N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1] | InChI=1S/C21H28ClN5O2S/c1-23-21(24-15-17-6-5-8-19(22)14-17)25-16-18-7-3-4-9-20(18)30(28,29)27-12-10-26(2)11-13-27/h3-9,14H,10-13,15-16H2,1-2H3,(H2,23,24,25) | 1-[(3-chlorophenyl)methyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine | C21H28ClN5O2S | InChI | |||
61,273,169 | C1=CC(=CC=C1C(C2=C(C=C(C=C2)Cl)Cl)N)C(F)(F)F | NC(c1ccc(C(F)(F)F)cc1)c1ccc(Cl)cc1Cl | [N][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl] | InChI=1S/C14H10Cl2F3N/c15-10-5-6-11(12(16)7-10)13(20)8-1-3-9(4-2-8)14(17,18)19/h1-7,13H,20H2 | (2,4-dichlorophenyl)-[4-(trifluoromethyl)phenyl]methanamine | C14H10Cl2F3N | InChI | |||
153,602,514 | CN(CCBr)C(=O)C1=CC=CC=C1C=O | CN(CCBr)C(=O)c1ccccc1C=O | [C][N][Branch1][Ring2][C][C][Br][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=O] | InChI=1S/C11H12BrNO2/c1-13(7-6-12)11(15)10-5-3-2-4-9(10)8-14/h2-5,8H,6-7H2,1H3 | N-(2-bromoethyl)-2-formyl-N-methylbenzamide | C11H12BrNO2 | InChI | |||
9,334,387 | CC1=C(C=CO1)C2=NN=C(O2)SC3=C(C=C(C=C3)[N+](=O)[O-])Cl | Cc1occc1-c1nnc(Sc2ccc([N+](=O)[O-])cc2Cl)o1 | [C][C][O][C][=C][C][=Ring1][Branch1][C][=N][N][=C][Branch2][Ring1][C][S][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][Cl][O][Ring1][S] | InChI=1S/C13H8ClN3O4S/c1-7-9(4-5-20-7)12-15-16-13(21-12)22-11-3-2-8(17(18)19)6-10(11)14/h2-6H,1H3 | 2-(2-chloro-4-nitrophenyl)sulfanyl-5-(2-methylfuran-3-yl)-1,3,4-oxadiazole | C13H8ClN3O4S | InChI | |||
119,786,518 | CCOCC1CCCN(C1)C(=O)C2=CC(=CC=C2)N.Cl | CCOCC1CCCN(C(=O)c2cccc(N)c2)C1.Cl | [C][C][O][C][C][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][C][Ring1][#C].[Cl] | InChI=1S/C15H22N2O2.ClH/c1-2-19-11-12-5-4-8-17(10-12)15(18)13-6-3-7-14(16)9-13;/h3,6-7,9,12H,2,4-5,8,10-11,16H2,1H3;1H | (3-aminophenyl)-[3-(ethoxymethyl)piperidin-1-yl]methanone;hydrochloride | C15H23ClN2O2 | InChI | |||
25,148,109 | CC1=C(N=NN1CC2=CC=CC=C2Cl)C(=O)NC3=CC=C(C=C3)Cl | Cc1c(C(=O)Nc2ccc(Cl)cc2)nnn1Cc1ccccc1Cl | [C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=N][N][Ring1][#C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | InChI=1S/C17H14Cl2N4O/c1-11-16(17(24)20-14-8-6-13(18)7-9-14)21-22-23(11)10-12-4-2-3-5-15(12)19/h2-9H,10H2,1H3,(H,20,24) | N-(4-chlorophenyl)-1-[(2-chlorophenyl)methyl]-5-methyltriazole-4-carboxamide | C17H14Cl2N4O | InChI | |||
10,482,380 | CC1=C(N=CN1C(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)CSCCNC(=NCCCO)NC#N | Cc1c(CSCCNC(=NCCCO)NC#N)ncn1C(c1ccccc1)(c1ccccc1)c1ccccc1 | [C][C][=C][Branch1][P][C][S][C][C][N][C][=Branch1][=Branch1][=N][C][C][C][O][N][C][#N][N][=C][N][Ring2][Ring1][Ring1][C][Branch1][=Branch2][C][=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/C31H34N6OS/c1-25-29(22-39-21-19-34-30(35-23-32)33-18-11-20-38)36-24-37(25)31(26-12-5-2-6-13-26,27-14-7-3-8-15-27)28-16-9-4-10-17-28/h2-10,12-17,24,38H,11,18-22H2,1H3,(H2,33,34,35) | 1-cyano-2-(3-hydroxypropyl)-3-[2-[(5-methyl-1-tritylimidazol-4-yl)methylsulfanyl]ethyl]guanidine | C31H34N6OS | InChI | |||
172,314,384 | CCCOC1=CC(=CC=C1)OC2=CC3=C(C=C2NSC4=CC=CC(=C4)C(=O)N5CCC(CC5)CN6CCN(CC6)CCOC7=CC=C(C=C7)C8=C(C=C9C(=C8)C(=CN9)C(=O)O)Cl)N(C(=O)N3C)C | CCCOc1cccc(Oc2cc3c(cc2NSc2cccc(C(=O)N4CCC(CN5CCN(CCOc6ccc(-c7cc8c(C(=O)O)c[nH]c8cc7Cl)cc6)CC5)CC4)c2)n(C)c(=O)n3C)c1 | [C][C][C][O][C][=C][C][=C][C][Branch2][Branch2][=Branch2][O][C][=C][C][=C][Branch2][#Branch1][Ring2][C][=C][Ring1][=Branch1][N][S][C][=C][C][=C][C][Branch2][=Branch1][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Branch1][C][C][N][C][C][N][Branch2][Ring2][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][NH1][C][=Ring1][Branch2][C][=C][Ring1][N][Cl][C][=C][Ring2][Ring1][Ring1][C][C][Ring2][Ring1][N][C][C][Ring2][Ring2][Ring1][=C][Ring2][Ring2][O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring2][Branch1][=Branch1][C][=C][Ring2][Branch1][S] | InChI=1S/C52H56ClN7O7S/c1-4-24-65-38-8-6-9-39(27-38)67-49-31-48-47(56(2)52(64)57(48)3)30-46(49)55-68-40-10-5-7-36(26-40)50(61)60-17-15-34(16-18-60)33-59-21-19-58(20-22-59)23-25-66-37-13-11-35(12-14-37)41-28-42-43(51(62)63)32-54-45(42)29-44(41)53/h5-14,26-32,34,54-55H,4,15-25,33H2,1-3H3,(H,62,63) | 6-chloro-5-[4-[2-[4-[[1-[3-[[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]amino]sulfanylbenzoyl]piperidin-4-yl]methyl]piperazin-1-yl]ethoxy]phenyl]-1H-indole-3-carboxylic acid | C52H56ClN7O7S | InChI | |||
50,752,433 | CC1=C(C=CC(=C1)Cl)NC(=O)C(C)N2C(=O)N=C(C=N2)C3=CC=CC=C3 | Cc1cc(Cl)ccc1NC(=O)C(C)n1ncc(-c2ccccc2)nc1=O | [C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][N][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Ring1][N][=O] | InChI=1S/C19H17ClN4O2/c1-12-10-15(20)8-9-16(12)22-18(25)13(2)24-19(26)23-17(11-21-24)14-6-4-3-5-7-14/h3-11,13H,1-2H3,(H,22,25) | N-(4-chloro-2-methylphenyl)-2-(3-oxo-5-phenyl-1,2,4-triazin-2-yl)propanamide | C19H17ClN4O2 | InChI | |||
44,098,980 | CCC1=CC=C(C=C1)C2=NC(=NO2)C3CC(=O)N(C3)CC4=CC=C(C=C4)OC | CCc1ccc(-c2nc(C3CC(=O)N(Cc4ccc(OC)cc4)C3)no2)cc1 | [C][C][C][=C][C][=C][Branch2][Ring2][Branch1][C][=N][C][Branch2][Ring1][#Branch2][C][C][C][=Branch1][C][=O][N][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][Ring1][#C][=N][O][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#Branch2] | InChI=1S/C22H23N3O3/c1-3-15-4-8-17(9-5-15)22-23-21(24-28-22)18-12-20(26)25(14-18)13-16-6-10-19(27-2)11-7-16/h4-11,18H,3,12-14H2,1-2H3 | 4-[5-(4-ethylphenyl)-1,2,4-oxadiazol-3-yl]-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one | C22H23N3O3 | InChI | |||
115,519,609 | CNCC(CCCC(F)(F)F)O | CNCC(O)CCCC(F)(F)F | [C][N][C][C][Branch1][C][O][C][C][C][C][Branch1][C][F][Branch1][C][F][F] | InChI=1S/C7H14F3NO/c1-11-5-6(12)3-2-4-7(8,9)10/h6,11-12H,2-5H2,1H3 | 6,6,6-trifluoro-1-(methylamino)hexan-2-ol | C7H14F3NO | InChI | |||
11,322,638 | C[C@H]1[C@H](N(C(O1)(C)C)C(=O)C2=CC=CC=C2)OC | CO[C@@H]1[C@H](C)OC(C)(C)N1C(=O)c1ccccc1 | [C][O][C@@H1][C@H1][Branch1][C][C][O][C][Branch1][C][C][Branch1][C][C][N][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | InChI=1S/C14H19NO3/c1-10-13(17-4)15(14(2,3)18-10)12(16)11-8-6-5-7-9-11/h5-10,13H,1-4H3/t10-,13+/m0/s1 | [(4R,5S)-4-methoxy-2,2,5-trimethyl-1,3-oxazolidin-3-yl]-phenylmethanone | C14H19NO3 | InChI | |||
2,662,435 | CC1=C(C=CC=C1[N+](=O)[O-])C(=O)OCCC2=CC=C(C=C2)OC | COc1ccc(CCOC(=O)c2cccc([N+](=O)[O-])c2C)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][C][=C][Ring2][Ring1][Branch1] | InChI=1S/C17H17NO5/c1-12-15(4-3-5-16(12)18(20)21)17(19)23-11-10-13-6-8-14(22-2)9-7-13/h3-9H,10-11H2,1-2H3 | 2-(4-methoxyphenyl)ethyl 2-methyl-3-nitrobenzoate | C17H17NO5 | InChI | |||
5,229,199 | C1=CC=C(C=C1)C2=C(C(=NC3=C2C(=C(S3)C(=O)NC4=CC=C(C=C4)F)N)N)C#N | N#Cc1c(N)nc2sc(C(=O)Nc3ccc(F)cc3)c(N)c2c1-c1ccccc1 | [N][#C][C][=C][Branch1][C][N][N][=C][S][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Branch1][C][N][C][Ring1][S][=C][Ring2][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | InChI=1S/C21H14FN5OS/c22-12-6-8-13(9-7-12)26-20(28)18-17(24)16-15(11-4-2-1-3-5-11)14(10-23)19(25)27-21(16)29-18/h1-9H,24H2,(H2,25,27)(H,26,28) | 3,6-diamino-5-cyano-N-(4-fluorophenyl)-4-phenylthieno[2,3-b]pyridine-2-carboxamide | C21H14FN5OS | InChI | |||
9,007,076 | COC1=CC=C(C=C1)CCN2[C@H](NC3=CC=CC=C3C2=O)C4=CC(=CC=C4)O | COc1ccc(CCN2C(=O)c3ccccc3N[C@@H]2c2cccc(O)c2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@@H1][Ring1][O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][#Branch2] | InChI=1S/C23H22N2O3/c1-28-19-11-9-16(10-12-19)13-14-25-22(17-5-4-6-18(26)15-17)24-21-8-3-2-7-20(21)23(25)27/h2-12,15,22,24,26H,13-14H2,1H3/t22-/m0/s1 | (2S)-2-(3-hydroxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]-1,2-dihydroquinazolin-4-one | C23H22N2O3 | InChI | |||
49,816,184 | C=CCOC1=CC=C(C=C1)C2=NN3C(=NN=C3S2)CN4CCOCC4 | C=CCOc1ccc(-c2nn3c(CN4CCOCC4)nnc3s2)cc1 | [C][=C][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=N][N][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][=N][N][=C][Ring1][N][S][Ring1][#C][C][=C][Ring2][Ring1][Branch1] | InChI=1S/C17H19N5O2S/c1-2-9-24-14-5-3-13(4-6-14)16-20-22-15(18-19-17(22)25-16)12-21-7-10-23-11-8-21/h2-6H,1,7-12H2 | 4-[[6-(4-prop-2-enoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]morpholine | C17H19N5O2S | InChI | |||
126,473,306 | CC(C)C1=CC(=C(C=C1)OC)C2=NC(=C(C=C2)C(=O)N3CCN(CC3)C)N4CCOCC4 | COc1ccc(C(C)C)cc1-c1ccc(C(=O)N2CCN(C)CC2)c(N2CCOCC2)n1 | [C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][Branch1] | InChI=1S/C25H34N4O3/c1-18(2)19-5-8-23(31-4)21(17-19)22-7-6-20(24(26-22)28-13-15-32-16-14-28)25(30)29-11-9-27(3)10-12-29/h5-8,17-18H,9-16H2,1-4H3 | [6-(2-methoxy-5-propan-2-ylphenyl)-2-morpholin-4-yl-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone | C25H34N4O3 | InChI | |||
10,583,574 | CC1CC(=C(C1=O)CC(=O)OC)C | COC(=O)CC1=C(C)CC(C)C1=O | [C][O][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][=O] | InChI=1S/C10H14O3/c1-6-4-7(2)10(12)8(6)5-9(11)13-3/h7H,4-5H2,1-3H3 | methyl 2-(2,4-dimethyl-5-oxocyclopenten-1-yl)acetate | C10H14O3 | InChI | |||
108,052,100 | COC1=CC(=C(C(=C1)F)C2=C(C=C(C=C2)Br)C(=O)O)F | COc1cc(F)c(-c2ccc(Br)cc2C(=O)O)c(F)c1 | [C][O][C][=C][C][Branch1][C][F][=C][Branch1][P][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][Branch1][C][F][=C][Ring2][Ring1][C] | InChI=1S/C14H9BrF2O3/c1-20-8-5-11(16)13(12(17)6-8)9-3-2-7(15)4-10(9)14(18)19/h2-6H,1H3,(H,18,19) | 5-bromo-2-(2,6-difluoro-4-methoxyphenyl)benzoic acid | C14H9BrF2O3 | InChI | |||
120,699,416 | CCOC1CC(C1(C)C)(C(=O)O)NC(=O)C2=C3C(=NN(C3=NC(=C2)C)C)C | CCOC1CC(NC(=O)c2cc(C)nc3c2c(C)nn3C)(C(=O)O)C1(C)C | [C][C][O][C][C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][C][=C][Ring1][#Branch1][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring2][Ring1][=Branch1][Branch1][C][C][C] | InChI=1S/C19H26N4O4/c1-7-27-13-9-19(17(25)26,18(13,4)5)21-16(24)12-8-10(2)20-15-14(12)11(3)22-23(15)6/h8,13H,7,9H2,1-6H3,(H,21,24)(H,25,26) | 3-ethoxy-2,2-dimethyl-1-[(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]cyclobutane-1-carboxylic acid | C19H26N4O4 | InChI | |||
121,792,837 | C1CCC(C1)COC2CCN(CC2)C(=O)C[C@@H]3CCC[C@H]3N | N[C@@H]1CCC[C@H]1CC(=O)N1CCC(OCC2CCCC2)CC1 | [N][C@@H1][C][C][C][C@H1][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][O][C][C][C][C][C][C][Ring1][Branch1][C][C][Ring1][=N] | InChI=1S/C18H32N2O2/c19-17-7-3-6-15(17)12-18(21)20-10-8-16(9-11-20)22-13-14-4-1-2-5-14/h14-17H,1-13,19H2/t15-,17+/m0/s1 | 2-[(1S,2R)-2-aminocyclopentyl]-1-[4-(cyclopentylmethoxy)piperidin-1-yl]ethanone | C18H32N2O2 | InChI | |||
159,982,402 | CC=C.C[Si](C)(C)CCOCN(COCC[Si](C)(C)C)C1=CC(=NC2=C(C=NN12)C3=CN=C(C=C3)C=C)C4C[C@@H]5CC[C@@H](C5)C4.C[Si](C)(C)CCOCN(COCC[Si](C)(C)C)C1=CC(=NC2=C(C=NN12)C3=CN=C(C=C3)Cl)C4C[C@@H]5CC[C@@H](C5)C4 | C=CC.C=Cc1ccc(-c2cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)cc(C4C[C@H]5CC[C@@H](C4)C5)nc23)cn1.C[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(C2C[C@H]3CC[C@@H](C2)C3)nc2c(-c3ccc(Cl)nc3)cnn12 | [C][=C][C].[C][=C][C][=C][C][=C][Branch2][Branch1][=C][C][C][=N][N][C][Branch2][Ring1][N][N][Branch1][=N][C][O][C][C][Si][Branch1][C][C][Branch1][C][C][C][C][O][C][C][Si][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][#C][C][C][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][Ring1][=Branch1][=N][C][=Ring2][Ring2][C][Ring2][Ring1][#C][C][=N][Ring2][Ring2][Branch2].[C][Si][Branch1][C][C][Branch1][C][C][C][C][O][C][N][Branch1][=N][C][O][C][C][Si][Branch1][C][C][Branch1][C][C][C][C][=C][C][Branch1][#C][C][C][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][Ring1][=Branch1][=N][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1][C][=N][N][Ring2][Ring1][Branch2][Ring1][N] | InChI=1S/C33H51N5O2Si2.C31H48ClN5O2Si2.C3H6/c1-8-29-12-11-27(21-34-29)30-22-35-38-32(20-31(36-33(30)38)28-18-25-9-10-26(17-25)19-28)37(23-39-13-15-41(2,3)4)24-40-14-16-42(5,6)7;1-40(2,3)13-11-38-21-36(22-39-12-14-41(4,5)6)30-18-28(26-16-23-7-8-24(15-23)17-26)35-31-27(20-34-37(30)31)25-9-10-29(32)33-19-25;1-3-2/h8,11-12,20-22,25-26,28H,1,9-10,13-19,23-24H2,2-7H3;9-10,18-20,23-24,26H,7-8,11-17,21-22H2,1-6H3;3H,1H2,2H3/t25-,26+,28?;23-,24+,26?; | 5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-3-(6-chloro-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-3-(6-ethenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;prop-1-ene | C67H105ClN10O4Si4 | InChI | |||
17,986,315 | C1C2=C(CN1CC3=CC=CC=C3)C(=CC=C2)F | Fc1cccc2c1CN(Cc1ccccc1)C2 | [F][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N] | InChI=1S/C15H14FN/c16-15-8-4-7-13-10-17(11-14(13)15)9-12-5-2-1-3-6-12/h1-8H,9-11H2 | 2-benzyl-4-fluoro-1,3-dihydroisoindole | C15H14FN | InChI | |||
39,197,852 | CC(C)C1=NN2C(=C(N=C2S1)C3=CC=C(C=C3)Br)C=O | CC(C)c1nn2c(C=O)c(-c3ccc(Br)cc3)nc2s1 | [C][C][Branch1][C][C][C][=N][N][C][Branch1][Ring1][C][=O][=C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][=C][Ring1][=C][S][Ring1][P] | InChI=1S/C14H12BrN3OS/c1-8(2)13-17-18-11(7-19)12(16-14(18)20-13)9-3-5-10(15)6-4-9/h3-8H,1-2H3 | 6-(4-bromophenyl)-2-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde | C14H12BrN3OS | InChI | |||
141,301,728 | CCC(C)(CC)CC1CCC(N1C#N)C(=O)O.C(=O)(C(F)(F)F)O | CCC(C)(CC)CC1CCC(C(=O)O)N1C#N.O=C(O)C(F)(F)F | [C][C][C][Branch1][C][C][Branch1][Ring1][C][C][C][C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][Ring1][Branch2][C][#N].[O][=C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F] | InChI=1S/C13H22N2O2.C2HF3O2/c1-4-13(3,5-2)8-10-6-7-11(12(16)17)15(10)9-14;3-2(4,5)1(6)7/h10-11H,4-8H2,1-3H3,(H,16,17);(H,6,7) | 1-cyano-5-(2-ethyl-2-methylbutyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid | C15H23F3N2O4 | InChI | |||
81,228,174 | CCC1CCC(C(C1)C2=CC3=C(C=C2)N=CC=C3)C(=O)O | CCC1CCC(C(=O)O)C(c2ccc3ncccc3c2)C1 | [C][C][C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Ring2][Ring1][Ring1] | InChI=1S/C18H21NO2/c1-2-12-5-7-15(18(20)21)16(10-12)13-6-8-17-14(11-13)4-3-9-19-17/h3-4,6,8-9,11-12,15-16H,2,5,7,10H2,1H3,(H,20,21) | 4-ethyl-2-quinolin-6-ylcyclohexane-1-carboxylic acid | C18H21NO2 | InChI |
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Models trained or fine-tuned on altaidevorg/PubChem-SMILES-SELFIES-InChI-IUPAC-v2