inchi stringlengths 12 2.63k | inchi_key stringlengths 27 27 | isometric_smiles stringlengths 2 3.5k ⌀ | mol_formula stringlengths 1 26 | canonical_smiles stringlengths 1 1.1k ⌀ | iupac_name stringlengths 5 1.3k ⌀ | jchem_name stringlengths 5 2.25k ⌀ | classyfire_classification stringlengths 185 2.81k ⌀ | patent_count stringlengths 8 804 ⌀ | compound_name stringclasses 485
values |
|---|---|---|---|---|---|---|---|---|---|
InChI=1S/C30H19NO9/c1-12-19(28(37)38)27(39-2)13-7-5-3-4-6-8-18-29(12)30(13,40-29)14-11-17(34)22-23(24(14)31-18)26(36)21-16(33)10-9-15(32)20(21)25(22)35/h3-4,9-13,18,31-34H,1-2H3,(H,37,38)/b4-3- | AFMYMMXSQGUCBK-ARJAWSKDSA-N | CC1C(=C(C2C#C/C=C\C#CC3C14C2(O4)C5=CC(=C6C(=C5N3)C(=O)C7=C(C=CC(=C7C6=O)O)O)O)OC)C(=O)O | C30H19NO9 | CC1C(=C(C2C#CC=CC#CC3C14C2(O4)C5=CC(=C6C(=C5N3)C(=O)C7=C(C=CC(=C7C6=O)O)O)O)OC)C(=O)O | (11Z)-21,24,28-trihydroxy-7-methoxy-5-methyl-19,26-dioxo-3-oxa-16-azaheptacyclo[15.12.0.02,4.02,8.04,15.018,27.020,25]nonacosa-1(29),6,11,17,20,22,24,27-octaen-9,13-diyne-6-carboxylic acid | (11Z)-21,24,28-trihydroxy-7-methoxy-5-methyl-19,26-dioxo-3-oxa-16-azaheptacyclo[15.12.0.0²,⁴.0²,⁸.0⁴,¹⁵.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),6,11,17,20,22,24,27-octaen-9,13-diyne-6-carboxylic acid | {"alternativeParents":["CHEMONTID:0000100","CHEMONTID:0001715","CHEMONTID:0003670","CHEMONTID:0002458","CHEMONTID:0003899","CHEMONTID:0004646","CHEMONTID:0003889","CHEMONTID:0003890","CHEMONTID:0003891","CHEMONTID:0004176","CHEMONTID:0002286","CHEMONTID:0004140","CHEMONTID:0000159","CHEMONTID:0001167","CHEMONTID:000120... | null | null |
InChI=1S/C18H20O4/c1-21-16-9-7-15(8-10-16)18(20)11-17(12-19)22-13-14-5-3-2-4-6-14/h2-10,17,19H,11-13H2,1H3 | AFMZRIKWPCNSHC-UHFFFAOYSA-N | COC1=CC=C(C=C1)C(=O)CC(CO)OCC1=CC=CC=C1 | C18H20O4 | COC1=CC=C(C=C1)C(=O)CC(CO)OCC1=CC=CC=C1 | null | 3-(benzyloxy)-4-hydroxy-1-(4-methoxyphenyl)butan-1-one | null | null | null |
InChI=1S/C27H16Cl2F3N3O/c28-22-10-9-20(24(29)13-22)16-36-35-26(27(31,32)21-14-33-17-34-15-21)23-11-8-19(12-25(23)30)7-6-18-4-2-1-3-5-18/h1-5,8-15,17H,16H2 | AFNAMKRHHGMXJX-UHFFFAOYSA-N | FC1=C(C=CC(=C1)C#CC1=CC=CC=C1)C(=NOCC1=C(Cl)C=C(Cl)C=C1)C(F)(F)C1=CN=CN=C1 | C27H16Cl2F3N3O | null | null | [(2,4-dichlorophenyl)methoxy]({2,2-difluoro-1-[2-fluoro-4-(2-phenylethynyl)phenyl]-2-(pyrimidin-5-yl)ethylidene})amine | null | null | null |
InChI=1S/C21H12ClF7N4O4/c1-32-19(34)33(31-30-32)14-3-2-4-15(37-21(27,28)29)11(14)8-35-16-6-5-10(7-12(16)22)18-17(20(24,25)26)13(23)9-36-18/h2-7,9H,8H2,1H3 | AFNFUUSFSWCEKY-UHFFFAOYSA-N | CN1N=NN(C1=O)C1=C(COC2=C(Cl)C=C(C=C2)C2=C(C(F)=CO2)C(F)(F)F)C(OC(F)(F)F)=CC=C1 | C21H12ClF7N4O4 | null | null | 1-[2-({2-chloro-4-[4-fluoro-3-(trifluoromethyl)furan-2-yl]phenoxy}methyl)-3-(trifluoromethoxy)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C22H27F3N6S/c1-30-19-6-2-5-18(17(19)12-28-30)29-14-4-3-8-31(9-7-14)20-16-10-15(11-22(23,24)25)32-21(16)27-13-26-20/h10,12-14,18,29H,2-9,11H2,1H3 | AFNGZLCHFNQSEP-UHFFFAOYSA-N | CN1C2=C(C=N1)C(CCC2)NC3CCCN(CC3)C4=C5C=C(SC5=NC=N4)CC(F)(F)F | C22H27F3N6S | CN1C2=C(C=N1)C(CCC2)NC3CCCN(CC3)C4=C5C=C(SC5=NC=N4)CC(F)(F)F | 1-methyl-N-[1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-yl]-4,5,6,7-tetrahydroindazol-4-amine | 1-methyl-N-{1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-yl}-4,5,6,7-tetrahydro-1H-indazol-4-amine | null | null | null |
InChI=1S/C22H18F2N6O2/c23-18(24)21-30-29-20(32-21)16-11-26-22(27-12-16)28-17(14-7-3-1-4-8-14)13-25-19(31)15-9-5-2-6-10-15/h1-12,17-18H,13H2,(H,25,31)(H,26,27,28) | AFNKCNLMXGOKEJ-UHFFFAOYSA-N | FC(F)C1=NN=C(O1)C1=CN=C(NC(CNC(=O)C2=CC=CC=C2)C2=CC=CC=C2)N=C1 | C22H18F2N6O2 | null | null | N-[2-({5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl}amino)-2-phenylethyl]benzamide | null | null | null |
InChI=1S/C19H21Cl2FN2O4/c1-3-12(4-2)7-15-17(19(21)24-23-18(15)20)14-6-5-13(8-16(14)22)28-11-27-10-26-9-25/h3,5-6,8,25H,4,7,9-11H2,1-2H3 | AFNMLYBRYHMRTE-UHFFFAOYSA-N | CCC(CC1=C(Cl)N=NC(Cl)=C1C1=C(F)C=C(OCOCOCO)C=C1)=CC | C19H21Cl2FN2O4 | null | null | [({4-[3,6-dichloro-5-(2-ethylbut-2-en-1-yl)pyridazin-4-yl]-3-fluorophenoxy}methoxy)methoxy]methanol | null | null | null |
InChI=1S/C12H8N2.C10H11O.I.Pt/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;1-3-4-9-5-7-10(11-2)8-6-9;;/h1-8H;3,5,7-8H,1,4H2,2H3;;/q;2*-1;+2 | AFNQWMDUMJWMSM-UHFFFAOYSA-N | COC1=CC=C2C[CH]3=[CH2][Pt++]33([I-])([C-]2=C1)[N]1=CC=CC2=C1C1=C(C=CC=[N]31)C=C2 |c:13,18,20,25,31,t:2,4,7,16,23,27,(.2,10.29,;1.33,10.94,;2.36,10.35,;3.69,11.12,;5.02,10.35,;5.02,8.81,;6.36,8.04,;6.36,6.5,;6.36,4.96,;4.99,5.78,;2.72,6.47,;3.69,8.04,;2.36,8.81,;2.66,4.62,;1.33,5.39,;,4.62,;,3.08,;1.33,2.31,;2.66,3.08,;... | C22H19IN2OPt | null | null | null | null | null | null |
InChI=1S/C27H28ClN3O3/c1-16-14-25(33)30(2)23-15-20(10-11-21(16)23)31-24(32)13-12-22(29-27(34)18-4-3-5-18)26(31)17-6-8-19(28)9-7-17/h6-11,14-15,18,22,26H,3-5,12-13H2,1-2H3,(H,29,34)/t22-,26+/m0/s1 | AFNSVPLCEUVWAO-JVDICVPESA-N | CN1C(=O)C=C(C)C2=CC=C(C=C12)N1[C@@H]([C@H](CCC1=O)NC(=O)C1CCC1)C1=CC=C(Cl)C=C1 | C27H28ClN3O3 | null | null | N-[(2R,3S)-2-(4-chlorophenyl)-1-(1,4-dimethyl-2-oxo-1,2-dihydroquinolin-7-yl)-6-oxopiperidin-3-yl]cyclobutanecarboxamide | null | null | null |
InChI=1S/C20H36O3/c1-14-5-6-16-17(7-8-18(23)19(16,2)3)20(14,4)11-9-15(13-22)10-12-21/h7,14-16,18,21-23H,5-6,8-13H2,1-4H3/t14-,15-,16-,18-,20+/m1/s1 | AFNURBDZTPCPMW-RDLFHWDQSA-N | [H][C@@]12CC[C@@H](C)[C@](C)(CC[C@@H](CO)CCO)C1=CC[C@@H](O)C2(C)C | C20H36O3 | [H]C12CCC(C)C(C)(CCC(CO)CCO)C1=CCC(O)C2(C)C | null | (2R)-2-{2-[(1S,2R,4aR,6R)-6-hydroxy-1,2,5,5-tetramethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl]ethyl}butane-1,4-diol | null | null | null |
InChI=1S/C17H24N2O3S2/c1-17(2,3)23(20)18-13-9-7-11-15-16(13)12-8-5-6-10-14(12)19(15)24(4,21)22/h5-6,8,10,13,18H,7,9,11H2,1-4H3/t13-,23+/m0/s1 | AFNVFNIRNKUIQJ-ZAMGYDSWSA-N | CC(C)(C)[S@@](=O)N[C@H]1CCCC2=C1C1=CC=CC=C1N2[S](C)(=O)=O | C17H24N2O3S2 | null | null | (R)-N-[(4S)-9-methanesulfonyl-2,3,4,9-tetrahydro-1H-carbazol-4-yl]-2-methylpropane-2-sulfinamide | null | null | null |
InChI=1S/C14H16N4O8/c19-8-9(20)11(14(23)24)26-13(10(8)21)18-4-7(16-17-18)3-15-12(22)6-1-2-25-5-6/h1-2,4-5,8-11,13,19-21H,3H2,(H,15,22)(H,23,24)/t8-,9-,10+,11+,13+/m0/s1 | AFNXKNQVBUBLAM-ZTVLKNOQSA-N | O[C@@H]1[C@@H](O)[C@@H](O[C@H]([C@H]1O)C(O)=O)N1C=C(CNC(=O)C2=COC=C2)N=N1 | C14H16N4O8 | null | null | (2R,3S,4S,5R,6R)-6-(4-{[(furan-3-yl)formamido]methyl}-1H-1,2,3-triazol-1-yl)-3,4,5-trihydroxyoxane-2-carboxylic acid | null | null | null |
InChI=1S/C16H24INO2S/c1-4-5-6-16-15(17)11-13(3)18(16)21(19,20)14-9-7-12(2)8-10-14/h7-10,13,15-16H,4-6,11H2,1-3H3/t13-,15+,16-/m0/s1 | AFNZVBWEJIOGGX-XNBPVICASA-N | CCCC[C@H]1[C@H](I)C[C@H](C)N1[S](=O)(=O)C1=CC=C(C)C=C1 | C16H24INO2S | CCCCC1C(I)CC(C)N1S(=O)(=O)C1=CC=C(C)C=C1 | (2S,3R,5S)-2-butyl-3-iodo-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidine | (2S,3R,5S)-2-butyl-3-iodo-5-methyl-1-(4-methylbenzenesulfonyl)pyrrolidine | null | null | null |
InChI=1S/C25H21F2N3O3S/c26-17-9-8-14-16(21(17)27)13-34-19-6-2-1-5-15(19)22(14)30-20-7-3-4-11-28(20)25(33)23-24(32)18(31)10-12-29(23)30/h1-2,5-6,8-10,12,20,22,32H,3-4,7,11,13H2/t20-,22+/m1/s1/i13D2,22D | AFOFHDUKEQLRCB-UMPKZLKTSA-N | [H][C@@]12CCCCN1C(=O)C1=C(O)C(=O)C=CN1N2[C@]1([2H])C2=CC=CC=C2SC([2H])([2H])C2=C(F)C(F)=CC=C12 | C25H21F2N3O3S | null | null | (3R)-2-[(2S)-12,13-difluoro(2,10,10-²H₃)-9-thiatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,11,13-hexaen-2-yl]-11-hydroxy-1,2,8-triazatricyclo[8.4.0.0³,⁸]tetradeca-10,13-diene-9,12-dione | null | null | null |
InChI=1S/C21H20F2N6O3/c1-4-31-18-10-9-16(23)19(29-21(30)28(3)25-26-29)14(18)12-32-20-24-17(11-27(20)2)13-7-5-6-8-15(13)22/h5-11H,4,12H2,1-3H3 | AFOIUQDUGAVMCU-UHFFFAOYSA-N | CCOC1=CC=C(F)C(N2N=NN(C)C2=O)=C1COC1=NC(=CN1C)C1=C(F)C=CC=C1 | C21H20F2N6O3 | null | null | 1-[3-ethoxy-6-fluoro-2-({[4-(2-fluorophenyl)-1-methyl-1H-imidazol-2-yl]oxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C28H39NOS2/c1-8-25(15-12-21(2)3)32-27(18-19-31-26-16-13-22(4)14-17-26)29-23-10-9-11-24(20-23)30-28(5,6)7/h9-11,13-14,16-21,25H,8,12,15H2,1-7H3/b19-18-,29-27? | AFOLJKGASBJFBZ-QVEUTVSPSA-N | CCC(CCC(C)C)SC(\C=C/SC1=CC=C(C)C=C1)=NC1=CC(OC(C)(C)C)=CC=C1 | C28H39NOS2 | null | null | (2Z)-N-[3-(tert-butoxy)phenyl]-1-[(6-methylheptan-3-yl)sulfanyl]-3-[(4-methylphenyl)sulfanyl]prop-2-en-1-imine | null | null | null |
InChI=1S/C17H23NO6/c1-16(2,3)24-15(22)18-12-10-8-9(14(20)21)6-7-11(10)23-17(4,5)13(12)19/h6-8,12-13,19H,1-5H3,(H,18,22)(H,20,21)/t12-,13+/m1/s1 | AFOMEAMKSUSBJQ-QWAQRTLVSA-N | CC(C)(C)OC(=O)N[C@H]1[C@H](O)C(C)(C)OC2=CC=C(C=C12)C(O)=O | C17H23NO6 | CC(C)(C)OC(=O)NC1C(O)C(C)(C)OC2=CC=C(C=C12)C(O)=O | (3S,4R)-3-hydroxy-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydrochromene-6-carboxylic acid | (3S,4R)-4-{[(tert-butoxy)carbonyl]amino}-3-hydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-carboxylic acid | {"alternativeParents":["CHEMONTID:0000128","CHEMONTID:0002448","CHEMONTID:0001162","CHEMONTID:0001661","CHEMONTID:0004140","CHEMONTID:0001205","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0003522","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul... | null | null |
InChI=1S/C12H21N3O5/c1-11(2)17-7(5-14-15-13)9(19-11)10-8(6-16)18-12(3,4)20-10/h7-10,16H,5-6H2,1-4H3/t7-,8+,9+,10-/m1/s1 | AFONTCFVXSUBER-XFWSIPNHSA-N | CC1(O[C@@H]([C@H](O1)[C@H]2[C@@H](OC(O2)(C)C)CO)CN=[N+]=[N-])C | C12H21N3O5 | CC1(OC(C(O1)C2C(OC(O2)(C)C)CO)CN=[N+]=[N-])C | [(4S,5R)-5-[(4S,5R)-5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol | [(4S,5R)-5-[(4S,5R)-5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol | {"alternativeParents":["CHEMONTID:0001316","CHEMONTID:0002036","CHEMONTID:0000410","CHEMONTID:0004140","CHEMONTID:0000286","CHEMONTID:0004557","CHEMONTID:0003610","CHEMONTID:0003865","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004472","intermediateNodes":["CHEMONTID:0001656"],"kingdom":"CHEMONTID:0000000","molecula... | null | null |
InChI=1S/C20H27BrO3/c1-15-17(21)18(22)19(10-11-20(15,14-19)23-2)9-6-12-24-13-16-7-4-3-5-8-16/h3-5,7-8,15,17H,6,9-14H2,1-2H3 | AFOSJAPHNMXOCU-UHFFFAOYSA-N | COC12CCC(CCCOCC3=CC=CC=C3)(C1)C(=O)C(Br)C2C | C20H27BrO3 | null | null | 1-[3-(benzyloxy)propyl]-3-bromo-5-methoxy-4-methylbicyclo[3.2.1]octan-2-one | null | null | null |
InChI=1S/C20H18Br2ClFN4O/c1-11-13(7-26(2)25-11)20(29)28(12-3-4-12)8-14-17(24)5-6-18(19(14)23)27-9-15(21)16(22)10-27/h5-7,9-10,12H,3-4,8H2,1-2H3 | AFOVMWCZEMSVNX-UHFFFAOYSA-N | CN1C=C(C(=O)N(CC2=C(Cl)C(=CC=C2F)N2C=C(Br)C(Br)=C2)C2CC2)C(C)=N1 | C20H18Br2ClFN4O | null | null | N-{[2-chloro-3-(3,4-dibromo-1H-pyrrol-1-yl)-6-fluorophenyl]methyl}-N-cyclopropyl-1,3-dimethyl-1H-pyrazole-4-carboxamide | null | null | null |
InChI=1S/C8H12I2/c9-5-7-3-1-2-4-8(7)6-10/h1-2,7-8H,3-6H2 | AFOXBROAWQOFSG-UHFFFAOYSA-N | C1C=CCC(C1CI)CI | C8H12I2 | C1C=CCC(C1CI)CI | 4,5-bis(iodomethyl)cyclohexene | 4,5-bis(iodomethyl)cyclohex-1-ene | null | {"jp":3} | null |
InChI=1S/C12H18N2O3S.Ag/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); | AFPCGPDMILRXGQ-UHFFFAOYSA-N | CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)C.[Ag] | C12H18AgN2O3S | CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)C.[Ag] | 1-butyl-3-(4-methylphenyl)sulfonylurea;silver | 3-butyl-1-(4-methylbenzenesulfonyl)urea silver | {"alternativeParents":["CHEMONTID:0003276","CHEMONTID:0004233","CHEMONTID:0000490","CHEMONTID:0000270","CHEMONTID:0003137","CHEMONTID:0004063","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000031","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat... | {"ep":1,"us":4,"wo":1} | null |
InChI=1S/C41H32N2O3P2/c1-46-32-25-23-31(24-26-32)40(47(44,33-14-6-2-7-15-33)34-16-8-3-9-17-34)39-41(37-28-30(29-42)22-27-38(37)43-39)48(45,35-18-10-4-11-19-35)36-20-12-5-13-21-36/h2-28,40,43H,1H3 | AFPCMTLXWMFKCP-UHFFFAOYSA-N | COC1=CC=C(C=C1)C(C1=C(C2=CC(=CC=C2N1)C#N)[P](=O)(C1=CC=CC=C1)C1=CC=CC=C1)[P](=O)(C1=CC=CC=C1)C1=CC=CC=C1 | C41H32N2O3P2 | null | null | 3-(diphenylphosphoroso)-2-[(diphenylphosphoroso)(4-methoxyphenyl)methyl]-1H-indole-5-carbonitrile | null | null | null |
InChI=1S/C7H5NO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)/i4D | AFPHTEQTJZKQAQ-QYKNYGDISA-N | [2H]C1=C(C=CC=C1[N](=O)=O)C(O)=O | C7H5NO4 | null | null | 3-nitro(2-²H)benzoic acid | null | null | null |
InChI=1S/C24H18Cl3N3O4S/c25-20-7-6-15(10-22(20)30(32)33)17(18(12-28)19-13-29-14-21(26)24(19)27)11-23(31)34-8-9-35-16-4-2-1-3-5-16/h1-7,10,13-14,17-18H,8-9,11H2/t17-,18-/m1/s1 | AFPOCXLNXGAVRS-YTXKPMTASA-N | ClC1=C(Cl)C(=CN=C1)[C@H](C#N)[C@H](CC(=O)OCCSC1=CC=CC=C1)C1=CC(=C(Cl)C=C1)[N](=O)=O | C24H18Cl3N3O4S | null | null | 2-(phenylsulfanyl)ethyl (3S,4R)-3-(4-chloro-3-nitrophenyl)-4-cyano-4-(4,5-dichloropyridin-3-yl)butanoate | null | null | null |
InChI=1S/C19H11BrN2/c20-14-8-5-11-17-18(14)12-6-1-2-7-13(12)19-21-15-9-3-4-10-16(15)22(17)19/h1-11H | AFPOOBWFVFEWRP-UHFFFAOYSA-N | C1=CC=C2C(=C1)C3=C(C=CC=C3Br)N4C2=NC5=CC=CC=C54 | C19H11BrN2 | C1=CC=C2C(=C1)C3=C(C=CC=C3Br)N4C2=NC5=CC=CC=C54 | 9-bromo-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene | 9-bromo-14,21-diazapentacyclo[12.7.0.0²,⁷.0⁸,¹³.0¹⁵,²⁰]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene | {"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004403","CHEMONTID:0002566","CHEMONTID:0004396","CHEMONTID:0000294","CHEMONTID:0000089","CHEMONTID:0002311","CHEMONTID:0002448","CHEMONTID:0001029","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001515","CHEMONTID:0004150"],"substituents... | {"wo":1} | null |
InChI=1S/C15H14F2OS/c1-9-4-5-12(19(3)18)8-13(9)11-6-14(16)10(2)15(17)7-11/h4-8H,1-3H3 | AFPORVONLMSLKH-UHFFFAOYSA-N | CC1=CC=C(C=C1C1=CC(F)=C(C)C(F)=C1)[S](C)=O | C15H14F2OS | null | null | 3',5'-difluoro-5-methanesulfinyl-2,4'-dimethyl-1,1'-biphenyl | null | null | null |
InChI=1S/C24H25N9O3/c1-27-12-19(34)31(2)13-3-5-14(6-4-13)32-10-9-17-20(23(26)35)30-33(21(17)24(32)36)15-7-8-16-18(11-15)28-29-22(16)25/h3-8,11,27H,9-10,12H2,1-2H3,(H2,26,35)(H3,25,28,29) | AFPQERZAKKSCNG-UHFFFAOYSA-N | CNCC(=O)N(C)C1=CC=C(C=C1)N1CCC2=C(N(N=C2C(N)=O)C2=CC=C3C(N)=NNC3=C2)C1=O | C24H25N9O3 | null | null | 1-(3-amino-1H-indazol-6-yl)-6-{4-[N-methyl-2-(methylamino)acetamido]phenyl}-7-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridine-3-carboxamide | null | null | null |
InChI=1S/C22H26N6O5/c1-2-32-11-5-23-20(29)17-14-25-19-16(17)12-15(13-24-19)26-22(31)28-8-6-27(7-9-28)21(30)18-4-3-10-33-18/h3-4,10,12-14H,2,5-9,11H2,1H3,(H,23,29)(H,24,25)(H,26,31) | AFPQKHKYRWMVHO-UHFFFAOYSA-N | CCOCCNC(=O)C1=CNC2=NC=C(NC(=O)N3CCN(CC3)C(=O)C3=CC=CO3)C=C12 | C22H26N6O5 | null | null | N-{3-[(2-ethoxyethyl)carbamoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl}-4-(furan-2-carbonyl)piperazine-1-carboxamide | null | null | null |
InChI=1S/C29H37F2NOS2/c1-20-7-6-8-26(21(20)2)35-28(32-24-11-13-25(14-12-24)33-29(3,4)5)15-16-34-27-17-22(18-30)9-10-23(27)19-31/h9-17,20-21,26H,6-8,18-19H2,1-5H3/b16-15+,32-28? | AFPVPNSGOIBMAO-HMNBKAHTSA-N | CC1CCCC(SC(\C=C\SC2=C(CF)C=CC(CF)=C2)=NC2=CC=C(OC(C)(C)C)C=C2)C1C | C29H37F2NOS2 | null | null | (2E)-3-{[2,5-bis(fluoromethyl)phenyl]sulfanyl}-N-[4-(tert-butoxy)phenyl]-1-[(2,3-dimethylcyclohexyl)sulfanyl]prop-2-en-1-imine | null | null | null |
InChI=1S/C13H11Cl3N3O2.ClH/c14-8-10(17)9(15)12(16)18-11(8)13(20)21-7-6-19-4-2-1-3-5-19;/h1-5H,6-7H2,(H2,17,18);1H/q+1;/p-1 | AFPVYURDMBZENE-UHFFFAOYSA-M | [Cl-].NC1=C(Cl)C(Cl)=NC(C(=O)OCC[N+]2=CC=CC=C2)=C1Cl | C13H11Cl4N3O2 | null | null | 1-[2-(4-amino-3,5,6-trichloropyridine-2-carbonyloxy)ethyl]pyridin-1-ium chloride | null | null | null |
InChI=1S/C41H57N5/c1-33-24-37(33)29-45-22-23-46(32-40(45)26-35-14-7-3-8-15-35)41(27-36-16-9-4-10-17-36)31-43-20-11-18-38(43)30-44-21-19-42-28-39(44)25-34-12-5-2-6-13-34/h2-10,12-17,33,37-42H,11,18-32H2,1H3/t33?,37?,38-,39-,40-,41-/m0/s1 | AFPWJWQEIWAQFL-PCVQHZEXSA-N | CC1CC1CN1CCN(C[C@@H]1CC1=CC=CC=C1)[C@H](CN1CCC[C@H]1CN1CCNC[C@@H]1CC1=CC=CC=C1)CC1=CC=CC=C1 | C41H57N5 | null | null | (2S)-2-benzyl-4-[(2S)-1-[(2S)-2-{[(2S)-2-benzylpiperazin-1-yl]methyl}pyrrolidin-1-yl]-3-phenylpropan-2-yl]-1-[(2-methylcyclopropyl)methyl]piperazine | null | null | null |
InChI=1S/C19H13F9N6O4S/c1-3-39(36,37)14-13(30-10-8-29-5-7-32(10)14)34-9(2)12-31-11(4-6-33(12)15(34)35)38-19(27,28)17(22,23)16(20,21)18(24,25)26/h4-8H,3H2,1-2H3 | AFPXBAAISFDOJE-UHFFFAOYSA-N | CC[S](=O)(=O)C1=C(N=C2C=NC=CN12)N1C(C)=C2N=C(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=CN2C1=O | C19H13F9N6O4S | null | null | 7-[3-(ethanesulfonyl)imidazo[1,2-a]pyrazin-2-yl]-8-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)-6H,7H-imidazo[1,5-a]pyrimidin-6-one | null | null | null |
InChI=1S/C54H34N2OS/c1-3-12-35(13-4-1)36-22-26-39(27-23-36)55(40-28-24-37(25-29-40)42-18-11-19-44-43-16-8-10-21-51(43)58-54(42)44)41-30-31-47-46(34-41)52-48(56(47)38-14-5-2-6-15-38)32-33-50-53(52)45-17-7-9-20-49(45)57-50/h1-34H | AFQBQHNIZFHYOX-UHFFFAOYSA-N | O1C2=CC=CC=C2C2=C1C=CC1=C2C2=CC(=CC=C2N1C1=CC=CC=C1)N(C1=CC=C(C=C1)C1=CC=CC=C1)C1=CC=C(C=C1)C1=C2SC3=CC=CC=C3C2=CC=C1 | C54H34N2OS | null | null | N-{[1,1'-biphenyl]-4-yl}-14-phenyl-N-(4-{8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-yl}phenyl)-9-oxa-14-azapentacyclo[11.7.0.0²,¹⁰.0³,⁸.0¹⁵,²⁰]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-18-amine | null | null | null |
InChI=1S/C16H14N2O4/c1-2-3-9-17-15(19)11-6-4-5-10-13(18(21)22)8-7-12(14(10)11)16(17)20/h4-8H,2-3,9H2,1H3 | AFQCMZGUMJRWFK-UHFFFAOYSA-N | CCCCN1C(=O)C2=C3C(=C(C=C2)[N+](=O)[O-])C=CC=C3C1=O | C16H14N2O4 | CCCCN1C(=O)C2=C3C(=C(C=C2)[N+](=O)[O-])C=CC=C3C1=O | 2-butyl-6-nitrobenzo[de]isoquinoline-1,3-dione | 3-butyl-8-nitro-3-azatricyclo[7.3.1.0⁵,¹³]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione | {"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002054","CHEMONTID:0004612","CHEMONTID:0001658","CHEMONTID:0003633","CHEMONTID:0001508","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0003865","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0003609"],"substituents":["1-nitronaphthale... | {"us":1} | null |
InChI=1S/C15H11F3N4O3/c1-23-12-6-19-5-11(13-7-20-8-24-13)10(12)2-9-3-21-14(22-4-9)25-15(16,17)18/h3-8H,2H2,1H3 | AFQFOQCQYMXEMA-UHFFFAOYSA-N | COC1=C(CC2=CN=C(OC(F)(F)F)N=C2)C(=CN=C1)C1=CN=CO1 | C15H11F3N4O3 | null | null | 5-{[3-methoxy-5-(1,3-oxazol-5-yl)pyridin-4-yl]methyl}-2-(trifluoromethoxy)pyrimidine | null | null | null |
InChI=1S/C12H19N/c1-3-4-5-12(13)11-8-6-10(2)7-9-11/h6-9,12H,3-5,13H2,1-2H3/t12-/m1/s1 | AFQMVQWXQAYYBJ-GFCCVEGCSA-N | CCCC[C@@H](N)C1=CC=C(C)C=C1 | C12H19N | CCCCC(N)C1=CC=C(C)C=C1 | (1R)-1-(4-methylphenyl)pentan-1-amine | (1R)-1-(4-methylphenyl)pentan-1-amine | {"alternativeParents":["CHEMONTID:0003899","CHEMONTID:0000469","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001091","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic compounds","subclass":"CHEMONTID:0001091","substituents":["Aralkylamine","Toluene","Organic nitrogen c... | null | null |
InChI=1S/C21H29F3N2O2S/c1-15(6-11-18(21(22,23)24)20(2,3)29-14-25)12-13-28-19(27)16-7-9-17(10-8-16)26(4)5/h7-10,15,18H,6,11-13H2,1-5H3/t15-,18-/m0/s1 | AFQNPEBRUSCOMY-YKHWREDPSA-N | C[C@H](CCOC(=O)C1=CC=C(C=C1)N(C)C)CC[C@H](C(F)(F)F)C(C)(C)SC#N | C21H29F3N2O2S | null | null | (3S,6R)-7-(cyanosulfanyl)-3,7-dimethyl-6-(trifluoromethyl)octyl 4-(dimethylamino)benzoate | null | null | null |
InChI=1S/C17H15ClF4N4/c1-7-3-6-11(19)12-9(7)4-5-10(12)8(2)24-16-25-14(18)13(15(23)26-16)17(20,21)22/h3,5-6,8H,4H2,1-2H3,(H3,23,24,25,26) | AFQVEZNTSJOQLU-UHFFFAOYSA-N | CC(NC1=NC(N)=C(C(Cl)=N1)C(F)(F)F)C1=CCC2=C(C)C=CC(F)=C12 | C17H15ClF4N4 | null | null | 6-chloro-N2-[1-(4-fluoro-7-methyl-1H-inden-3-yl)ethyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine | null | null | null |
InChI=1S/C43H50N8O5/c52-39(7-5-29-50-25-1-2-26-50)44-33-17-21-35(22-18-33)46-41(54)31-9-13-37(14-10-31)48-43(56)49-38-15-11-32(12-16-38)42(55)47-36-23-19-34(20-24-36)45-40(53)8-6-30-51-27-3-4-28-51/h9-24H,1-8,25-30H2,(H,44,52)(H,45,53)(H,46,54)(H,47,55)(H2,48,49,56) | AFQYPOASRYNRBT-UHFFFAOYSA-N | O=C(CCCN1CCCC1)NC1=CC=C(NC(=O)C2=CC=C(NC(=O)NC3=CC=C(C=C3)C(=O)NC3=CC=C(NC(=O)CCCN4CCCC4)C=C3)C=C2)C=C1 | C43H50N8O5 | O=C(CCCN1CCCC1)Nc1ccc(NC(=O)c2ccc(NC(=O)Nc3ccc(C(=O)Nc4ccc(NC(=O)CCCN5CCCC5)cc4)cc3)cc2)cc1 | N-[4-(4-pyrrolidin-1-ylbutanoylamino)phenyl]-4-[[4-[[4-(4-pyrrolidin-1-ylbutanoylamino)phenyl]carbamoyl]phenyl]carbamoylamino]benzamide | N-{4-[4-(pyrrolidin-1-yl)butanamido]phenyl}-4-({[4-({4-[4-(pyrrolidin-1-yl)butanamido]phenyl}carbamoyl)phenyl]carbamoyl}amino)benzamide | {"alternativeParents":["CHEMONTID:0001935","CHEMONTID:0000178","CHEMONTID:0003282","CHEMONTID:0000321","CHEMONTID:0003449","CHEMONTID:0000331","CHEMONTID:0000517","CHEMONTID:0002239","CHEMONTID:0001663","CHEMONTID:0000347","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"... | null | null |
InChI=1S/C13H20O4/c1-9(2)13(10-6-7-11(14)16-10)17-12-5-3-4-8-15-12/h6-7,9-10,12-13H,3-5,8H2,1-2H3/t10-,12?,13-/m0/s1 | AFQZXEXPVPFONC-HUZQPYBQSA-N | [H][C@@]1(OC(=O)C=C1)[C@@H](OC1CCCCO1)C(C)C | C13H20O4 | [H]C1(OC(=O)C=C1)C(OC1CCCCO1)C(C)C | null | (5S)-5-[(1S)-2-methyl-1-(oxan-2-yloxy)propyl]-2,5-dihydrofuran-2-one | null | null | null |
InChI=1S/C15H17ClN2O4/c1-7-5-18(6-8(2)21-7)13-11(15(19)20)4-10-9(3)17-22-14(10)12(13)16/h4,7-8H,5-6H2,1-3H3,(H,19,20)/t7-,8+ | AFRCWELQIVMSRH-OCAPTIKFSA-N | C[C@@H]1CN(C[C@@H](O1)C)C2=C(C=C3C(=NOC3=C2Cl)C)C(=O)O | C15H17ClN2O4 | CC1CN(CC(O1)C)C2=C(C=C3C(=NOC3=C2Cl)C)C(=O)O | 7-chloro-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-1,2-benzoxazole-5-carboxylic acid | 7-chloro-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-methyl-1,2-benzoxazole-5-carboxylic acid | {"alternativeParents":["CHEMONTID:0003102","CHEMONTID:0002332","CHEMONTID:0003901","CHEMONTID:0001030","CHEMONTID:0000392","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0000081","CHEMONTID:0004176","CHEMONTID:0001167","CHEMONTID:0001205","CHEMONTID:0004139","CHEMONTID:0004140","CHEMONTID:0003940","CHEMONTID:000151... | {"ca":1,"cn":3,"ep":1,"jp":2,"tw":1,"us":5,"uy":1,"wo":1} | null |
InChI=1S/C17H10ClNO2/c18-11-6-7-14-12(8-11)15-16(19-14)13(9-21-17(15)20)10-4-2-1-3-5-10/h1-9,19H | AFRDDECXWOWPCR-UHFFFAOYSA-N | ClC1=CC=C2NC3=C(C2=C1)C(=O)OC=C3C1=CC=CC=C1 | C17H10ClNO2 | C1=CC=C(C=C1)C2=COC(=O)C3=C2NC4=C3C=C(C=C4)Cl | 8-chloro-4-phenyl-5H-pyrano[4,3-b]indol-1-one | 8-chloro-4-phenyl-1H,5H-pyrano[4,3-b]indol-1-one | {"alternativeparents":["CHEMONTID:0000481","CHEMONTID:0002279","CHEMONTID:0001030","CHEMONTID:0003890","CHEMONTID:0000090","CHEMONTID:0004144","CHEMONTID:0000050","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150"],"class":"CHEMONT... | null | null |
InChI=1S/C20H23N7O2S3/c1-12-6-5-7-16(27-20(28)26(2)24-25-27)14(12)10-29-17(13-8-9-13)21-22-18(30-3)15-11-32-23-19(15)31-4/h5-7,11,13H,8-10H2,1-4H3 | AFRGJHMGWIJVQH-UHFFFAOYSA-N | CSC(=NN=C(OCC1=C(C=CC=C1C)N1N=NN(C)C1=O)C1CC1)C1=CSN=C1SC | C20H23N7O2S3 | null | null | [2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl N-[(methylsulfanyl)[3-(methylsulfanyl)-1,2-thiazol-4-yl]methylidene]cyclopropanecarbohydrazonate | null | null | null |
InChI=1S/C68H104N4O12/c1-41(2)35-53-63(77)81-45(9)59(73)69(15)56(38-44(7)8)66(80)84-58(40-48-21-25-50(26-22-48)52-29-33-68(13,14)34-30-52)62(76)72(18)54(36-42(3)4)64(78)82-46(10)60(74)70(16)55(37-43(5)6)65(79)83-57(61(75)71(53)17)39-47-19-23-49(24-20-47)51-27-31-67(11,12)32-28-51/h19-26,41-46,51-58H,27-40H2,1-18H3/t45-... | AFRILHOXKNISAH-XHJWVSCOSA-N | CC(C)C[C@@H]1N(C)C(=O)[C@@H](CC2=CC=C(C=C2)C2CCC(C)(C)CC2)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CC2=CC=C(C=C2)C2CCC(C)(C)CC2)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)OC1=O | C68H104N4O12 | null | null | (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis({[4-(4,4-dimethylcyclohexyl)phenyl]methyl})-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetraazacyclotetracosan-2,5,8,11,14,17,20,23-octone | null | null | null |
InChI=1S/C63H37N2OP/c66-67(57-24-10-7-20-49(57)50-30-25-38-13-1-3-16-43(38)59(50)60-44-17-4-2-14-39(44)27-32-58(60)67)42-28-31-48-47-29-26-40(52-35-41-15-11-33-64-61(41)62-51(52)21-12-34-65-62)36-55(47)63(56(48)37-42)53-22-8-5-18-45(53)46-19-6-9-23-54(46)63/h1-37H | AFROQYMNJODXCL-UHFFFAOYSA-N | O=[P]1(C2=CC=C3C4=CC=C(C=C4C4(C5=CC=CC=C5C5=CC=CC=C45)C3=C2)C2=C3C=CC=NC3=C3N=CC=CC3=C2)C2=CC=CC=C2C2=CC=C3C=CC=CC3=C2C2=C1C=CC1=CC=CC=C21 | C63H37N2OP | null | null | 18-[7-(1,10-phenanthrolin-5-yl)-9,9'-spirobi[fluoren]-2-yl]-18λ⁵-phosphahexacyclo[17.8.0.0²,¹¹.0³,⁸.0¹²,¹⁷.0²²,²⁷]heptacosa-1(19),2,4,6,8,10,12,14,16,20,22,24,26-tridecaen-18-one | null | null | null |
InChI=1S/C21H14Br2ClN5O/c1-12-9-13(29-18(23)10-17(22)28-29)11-26-19(12)14-5-2-3-7-16(14)27-21(30)15-6-4-8-25-20(15)24/h2-11H,1H3,(H,27,30) | AFROTCJTCXOYRO-UHFFFAOYSA-N | CC1=C(N=CC(=C1)N1N=C(Br)C=C1Br)C1=C(NC(=O)C2=C(Cl)N=CC=C2)C=CC=C1 | C21H14Br2ClN5O | null | null | 2-chloro-N-{2-[5-(3,5-dibromo-1H-pyrazol-1-yl)-3-methylpyridin-2-yl]phenyl}pyridine-3-carboxamide | null | null | null |
InChI=1S/C22H21BrClN5O3S/c1-4-13-7-6-8-17(29-22(30)28(3)26-27-29)15(13)12-32-18-10-9-14(11-16(18)23)20-25-19(24)21(33-20)31-5-2/h6-11H,4-5,12H2,1-3H3 | AFRRCNGHNFYVHK-UHFFFAOYSA-N | CCOC1=C(Cl)N=C(S1)C1=CC(Br)=C(OCC2=C(C=CC=C2CC)N2N=NN(C)C2=O)C=C1 | C22H21BrClN5O3S | null | null | 1-(2-{[2-bromo-4-(4-chloro-5-ethoxy-1,3-thiazol-2-yl)phenoxy]methyl}-3-ethylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C16H11N3OS/c1-9-2-4-12-11(6-9)15(16(20)19-12)18-10-3-5-13-14(7-10)21-8-17-13/h2-8H,1H3,(H,18,19,20) | AFRRWEMNCONCCP-UHFFFAOYSA-N | CC1=CC2=C(C=C1)NC(=O)C2=NC3=CC4=C(C=C3)N=CS4 | C16H11N3OS | CC1=CC2=C(C=C1)NC(=O)C2=NC3=CC4=C(C=C3)N=CS4 | 3-(1,3-benzothiazol-6-ylimino)-5-methyl-1H-indol-2-one | 3-[(1,3-benzothiazol-6-yl)imino]-5-methyl-2,3-dihydro-1H-indol-2-one | null | null | null |
InChI=1S/C16H14BrN3O2S/c1-10-15(22)20(19-14(21)12-3-2-8-18-9-12)16(23-10)11-4-6-13(17)7-5-11/h2-10,16H,1H3,(H,19,21)/t10-,16-/m1/s1 | AFRTXKIURIASNE-UFUVGVDJSA-N | C[C@H]1S[C@@H](N(NC(=O)C2=CN=CC=C2)C1=O)C1=CC=C(Br)C=C1 | C16H14BrN3O2S | null | null | N-[(2R,5R)-2-(4-bromophenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]pyridine-3-carboxamide | null | null | null |
InChI=1S/C19H18O3S/c20-19(16-7-3-1-4-8-16)12-11-15-13-18(14-15)23(21,22)17-9-5-2-6-10-17/h1-10,13,15H,11-12,14H2 | AFRXJBLTMSPVEV-UHFFFAOYSA-N | O=C(CCC1CC(=C1)[S](=O)(=O)C1=CC=CC=C1)C1=CC=CC=C1 | C19H18O3S | null | null | 3-[3-(benzenesulfonyl)cyclobut-2-en-1-yl]-1-phenylpropan-1-one | null | null | null |
InChI=1S/C17H17ClF2N4O3/c1-4-24-13(17(26)27-3)9(2)12(22-24)14-11(18)8-10(15(19)20)16(25)23(14)7-5-6-21/h8,15H,4-5,7H2,1-3H3 | AFRZXLUKZNSUOX-UHFFFAOYSA-N | CCN1N=C(C(C)=C1C(=O)OC)C1=C(Cl)C=C(C(F)F)C(=O)N1CCC#N | C17H17ClF2N4O3 | null | null | methyl 3-[3-chloro-1-(2-cyanoethyl)-5-(difluoromethyl)-6-oxo-1,6-dihydropyridin-2-yl]-1-ethyl-4-methyl-1H-pyrazole-5-carboxylate | null | null | null |
InChI=1S/C12H9Cl3N4O/c1-6-2-9(14)10(11(15)17-6)12(20)19-18-8-3-7(13)4-16-5-8/h2-5,18H,1H3,(H,19,20) | AFSNVDIOKONNNR-UHFFFAOYSA-N | CC1=NC(Cl)=C(C(=O)NNC2=CN=CC(Cl)=C2)C(Cl)=C1 | C12H9Cl3N4O | null | null | 2,4-dichloro-N'-(5-chloropyridin-3-yl)-6-methylpyridine-3-carbohydrazide | null | null | null |
InChI=1S/C24H20FNO4/c1-13-14(2)21-20(11-19(13)29-3)30-24(23(28)22(21)27)18-9-6-16(12-26-18)10-15-4-7-17(25)8-5-15/h4-9,11-12,28H,10H2,1-3H3 | AFSOJWSXVFUGAO-UHFFFAOYSA-N | COC1=C(C)C(C)=C2C(=O)C(O)=C(OC2=C1)C1=CC=C(CC2=CC=C(F)C=C2)C=N1 | C24H20FNO4 | null | null | 2-{5-[(4-fluorophenyl)methyl]pyridin-2-yl}-3-hydroxy-7-methoxy-5,6-dimethyl-4H-chromen-4-one | null | null | null |
InChI=1S/C26H32FN3O4S2/c1-36(33,34)21-12-10-20(11-13-21)28-26(32)29-23-9-5-15-35-24(23)25(31)30-14-4-6-18(17-30)16-19-7-2-3-8-22(19)27/h2-3,7-8,10-13,18,23-24H,4-6,9,14-17H2,1H3,(H2,28,29,32) | AFSQFFBFJADZED-UHFFFAOYSA-N | C[S](=O)(=O)C1=CC=C(NC(=O)NC2CCCSC2C(=O)N2CCCC(CC3=C(F)C=CC=C3)C2)C=C1 | C26H32FN3O4S2 | null | null | 1-(2-{3-[(2-fluorophenyl)methyl]piperidine-1-carbonyl}thian-3-yl)-3-(4-methanesulfonylphenyl)urea | null | null | null |
InChI=1S/C20H19NO6/c1-20(21(24)25)17(12-8-10-13(26-2)11-9-12)16(19(23)27-3)14-6-4-5-7-15(14)18(20)22/h4-11,16-17H,1-3H3/t16-,17+,20-/m0/s1 | AFSRQYZFCZDMOY-QKLQHJQFSA-N | COC(=O)[C@@H]1[C@@H](C2=CC=C(OC)C=C2)[C@@](C)(C(=O)C2=CC=CC=C12)[N](=O)=O | C20H19NO6 | COC(=O)C1C(C2=CC=C(OC)C=C2)C(C)(C(=O)C2=CC=CC=C12)N(=O)=O | methyl (1R,2S,3S)-2-(4-methoxyphenyl)-3-methyl-3-nitro-4-oxo-1,2-dihydronaphthalene-1-carboxylate | methyl (1R,2S,3S)-2-(4-methoxyphenyl)-3-methyl-3-nitro-4-oxo-1,2,3,4-tetrahydronaphthalene-1-carboxylate | null | null | null |
InChI=1S/C31H36N6O4/c1-31(2,3)27(37-18-24(34-35-37)20-13-14-20)30(40)36-17-21(38)16-25(36)28(39)32-23(15-19-9-5-4-6-10-19)29-33-22-11-7-8-12-26(22)41-29/h4-12,18,20-21,23,25,27,38H,13-17H2,1-3H3,(H,32,39)/t21-,23?,25+,27-/m1/s1 | AFSSKVNTCDSWOU-YSCRLOGLSA-N | CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)NC(CC2=CC=CC=C2)C3=NC4=CC=CC=C4O3)O)N5C=C(N=N5)C6CC6 | C31H36N6O4 | CC(C)(C)C(C(=O)N1CC(CC1C(=O)NC(CC2=CC=CC=C2)C3=NC4=CC=CC=C4O3)O)N5C=C(N=N5)C6CC6 | (2S,4R)-N-[1-(1,3-benzoxazol-2-yl)-2-phenylethyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide | (2S,4R)-N-[1-(1,3-benzoxazol-2-yl)-2-phenylethyl]-1-[(2S)-2-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide | null | null | null |
InChI=1S/C18H12BrF5N6O4S/c1-2-35(32,33)15-13(28-16-26-4-9(19)6-29(15)16)30-8-27-11-3-12(25-5-10(11)14(30)31)34-7-17(20,21)18(22,23)24/h3-6,8H,2,7H2,1H3 | AFSUKUAYGCJJEP-UHFFFAOYSA-N | CC[S](=O)(=O)C1=C(N=C2N=CC(Br)=CN12)N1C=NC2=CC(OCC(F)(F)C(F)(F)F)=NC=C2C1=O | C18H12BrF5N6O4S | null | null | 3-[6-bromo-3-(ethanesulfonyl)imidazo[1,2-a]pyrimidin-2-yl]-7-(2,2,3,3,3-pentafluoropropoxy)-3H,4H-pyrido[4,3-d]pyrimidin-4-one | null | null | null |
InChI=1S/C27H34FN5O3/c1-32-14-12-24(31-27(36)30-22-10-6-20(7-11-22)25(29)34)23(26(32)35)17-33-13-2-3-19(16-33)15-18-4-8-21(28)9-5-18/h4-11,19,23-24H,2-3,12-17H2,1H3,(H2,29,34)(H2,30,31,36) | AFTAVTBPXSVXAQ-UHFFFAOYSA-N | CN1CCC(NC(=O)NC2=CC=C(C=C2)C(N)=O)C(CN2CCCC(CC3=CC=C(F)C=C3)C2)C1=O | C27H34FN5O3 | null | null | 4-({[3-({3-[(4-fluorophenyl)methyl]piperidin-1-yl}methyl)-1-methyl-2-oxopiperidin-4-yl]carbamoyl}amino)benzamide | null | null | null |
InChI=1S/C23H19FN4O2/c24-19-13-17(10-11-20(19)30-14-15-5-2-1-3-6-15)18-7-4-12-28-21(18)25-23(27-28)26-22(29)16-8-9-16/h1-7,10-13,16H,8-9,14H2,(H,26,27,29) | AFTGCZYPLCZPPF-UHFFFAOYSA-N | FC1=C(OCC2=CC=CC=C2)C=CC(=C1)C1=CC=CN2N=C(NC(=O)C3CC3)N=C12 | C23H19FN4O2 | C1CC1C(=O)NC2=NN3C=CC=C(C3=N2)C4=CC(=C(C=C4)OCC5=CC=CC=C5)F | N-[8-(3-fluoro-4-phenylmethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide | N-{8-[4-(benzyloxy)-3-fluorophenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl}cyclopropanecarboxamide | {"alternativeParents":["CHEMONTID:0000314","CHEMONTID:0003282","CHEMONTID:0002341","CHEMONTID:0004742","CHEMONTID:0000128","CHEMONTID:0001100","CHEMONTID:0001031","CHEMONTID:0002524","CHEMONTID:0004144","CHEMONTID:0000099","CHEMONTID:0001663","CHEMONTID:0004139","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:000415... | {"wo":1} | null |
InChI=1S/C21H15FN2O/c1-15(19-12-23-14-24-13-19)21(25)18-8-4-16(5-9-18)2-3-17-6-10-20(22)11-7-17/h4-15H,1H3 | AFTHOAGJCARCDJ-UHFFFAOYSA-N | CC(C(=O)C1=CC=C(C=C1)C#CC1=CC=C(F)C=C1)C1=CN=CN=C1 | C21H15FN2O | null | null | 1-{4-[2-(4-fluorophenyl)ethynyl]phenyl}-2-(pyrimidin-5-yl)propan-1-one | null | null | null |
InChI=1S/C18H13F3O2/c19-18(20,21)17(23)10-16(22)13-7-8-15-12(9-13)6-5-11-3-1-2-4-14(11)15/h1-9,16,22H,10H2 | AFTJWKYORCTEAH-UHFFFAOYSA-N | OC(CC(=O)C(F)(F)F)C1=CC2=CC=C3C=CC=CC3=C2C=C1 | C18H13F3O2 | null | null | 1,1,1-trifluoro-4-hydroxy-4-(phenanthren-2-yl)butan-2-one | null | null | null |
InChI=1S/C27H31NO/c1-5-28-25-17-16-23(18-24(25)20(2)19-26(28,3)4)27(29,21-12-8-6-9-13-21)22-14-10-7-11-15-22/h6-18,20,29H,5,19H2,1-4H3 | AFTLSRKCPMNFPC-UHFFFAOYSA-N | CCN1C2=CC=C(C=C2C(C)CC1(C)C)C(O)(C1=CC=CC=C1)C1=CC=CC=C1 | C27H31NO | null | null | (1-ethyl-2,2,4-trimethyl-1,2,3,4-tetrahydroquinolin-6-yl)diphenylmethanol | null | null | null |
InChI=1S/C24H27N5O3S/c1-7-21-22(25-23(31-6)33-21)17-11-16(4)20(12-15(17)3)32-13-18-14(2)9-8-10-19(18)29-24(30)28(5)26-27-29/h8-12H,7,13H2,1-6H3 | AFTSJKQKUVXETH-UHFFFAOYSA-N | CCC1=C(N=C(OC)S1)C1=C(C)C=C(OCC2=C(C=CC=C2C)N2N=NN(C)C2=O)C(C)=C1 | C24H27N5O3S | null | null | 1-(2-{[4-(5-ethyl-2-methoxy-1,3-thiazol-4-yl)-2,5-dimethylphenoxy]methyl}-3-methylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C21H19F3N8O6S/c1-4-39(36,37)18-16(27-13-7-12(5-6-29(13)18)28-8-14(25-10-28)32(34)35)30-9-20(2,3)15-17(38-21(22,23)24)26-11-31(15)19(30)33/h5-8,10-11H,4,9H2,1-3H3 | AFTYSJUEWBUDSX-UHFFFAOYSA-N | CC[S](=O)(=O)C1=C(N=C2C=C(C=CN12)N1C=NC(=C1)[N](=O)=O)N1CC(C)(C)C2=C(OC(F)(F)F)N=CN2C1=O | C21H19F3N8O6S | null | null | 6-[3-(ethanesulfonyl)-7-(4-nitro-1H-imidazol-1-yl)imidazo[1,2-a]pyridin-2-yl]-8,8-dimethyl-1-(trifluoromethoxy)-5H,6H,7H,8H-imidazo[1,5-c]pyrimidin-5-one | null | null | null |
InChI=1S/4Ar.2N2.N.U/c;;;;2*1-2;; | AFUBVRWFEGHKAJ-UHFFFAOYSA-N | [Ar][U]([Ar])([Ar])([Ar])(#N)([N]#N)[N]#N | Ar4N5U | null | null | null | null | null | null |
InChI=1S/C17H13F7N8O2/c1-9-4-3-5-12(32-15(33)30(2)28-29-32)10(9)8-34-14(17(21,22)23)26-25-13(16(18,19)20)11-6-7-31(24)27-11/h3-7H,8H2,1-2H3 | AFUCCPLSZSIIEZ-UHFFFAOYSA-N | CN1N=NN(C1=O)C1=C(COC(=NN=C(C2=NN(F)C=C2)C(F)(F)F)C(F)(F)F)C(C)=CC=C1 | C17H13F7N8O2 | null | null | [2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl 2,2,2-trifluoro-N-[2,2,2-trifluoro-1-(1-fluoro-1H-pyrazol-3-yl)ethylidene]ethanehydrazonate | null | null | null |
InChI=1S/C24H37IN4O3/c1-16-17(25)7-27-29(16)15-23-10-21(5)9-22(6,11-23)13-24(12-21,14-23)28-18(30)8-26-19(31)32-20(2,3)4/h7H,8-15H2,1-6H3,(H,26,31)(H,28,30) | AFUCEFDWSRECBN-UHFFFAOYSA-N | CC1=C(C=NN1CC23CC4(CC(C2)(CC(C4)(C3)NC(=O)CNC(=O)OC(C)(C)C)C)C)I | C24H37IN4O3 | CC1=C(C=NN1CC23CC4(CC(C2)(CC(C4)(C3)NC(=O)CNC(=O)OC(C)(C)C)C)C)I | tert-butyl N-[2-[[3-[(4-iodo-5-methylpyrazol-1-yl)methyl]-5,7-dimethyl-1-adamantyl]amino]-2-oxoethyl]carbamate | tert-butyl N-[({3-[(4-iodo-5-methyl-1H-pyrazol-1-yl)methyl]-5,7-dimethyladamantan-1-yl}carbamoyl)methyl]carbamate | null | {"us":1,"wo":2} | null |
InChI=1S/C27H34FNOS2/c1-19-9-6-13-23(17-19)32-25(15-16-31-26-20(2)10-7-14-24(26)28)29-21-11-8-12-22(18-21)30-27(3,4)5/h7-8,10-12,14-16,18-19,23H,6,9,13,17H2,1-5H3/b16-15+,29-25? | AFUDOGLCLWVAKV-URDLGWEVSA-N | CC1CCCC(C1)SC(\C=C\SC1=C(C)C=CC=C1F)=NC1=CC(OC(C)(C)C)=CC=C1 | C27H34FNOS2 | null | null | (2E)-N-[3-(tert-butoxy)phenyl]-3-[(2-fluoro-6-methylphenyl)sulfanyl]-1-[(3-methylcyclohexyl)sulfanyl]prop-2-en-1-imine | null | null | null |
InChI=1S/C22H21N5O3/c1-25(2)17-6-3-14(4-7-17)20-26(21(29)15-9-11-24-12-10-15)27(20)22(30)18-8-5-16(23)13-19(18)28/h3-13,20,28H,23H2,1-2H3 | AFUHJRBUJPCGQW-UHFFFAOYSA-N | CN(C)C1=CC=C(C=C1)C1N(N1C(=O)C1=C(O)C=C(N)C=C1)C(=O)C1=CC=NC=C1 | C22H21N5O3 | CN(C)C1=CC=C(C=C1)C1N(N1C(=O)C1=C(O)C=C(N)C=C1)C(=O)C1=CC=NC=C1 | null | 5-amino-2-{3-[4-(dimethylamino)phenyl]-2-(pyridine-4-carbonyl)diaziridine-1-carbonyl}phenol | null | null | null |
InChI=1S/C48H27N3S2/c1-2-12-28(13-3-1)43-44(50-48-45(49-43)36-19-9-11-21-39(36)53-48)29-22-24-32(25-23-29)51-38-20-10-8-18-35(38)41-33-16-6-7-17-34(33)42-37-26-30-14-4-5-15-31(30)27-40(37)52-47(42)46(41)51/h1-27H | AFUIRYMRBJVBSG-UHFFFAOYSA-N | C1=CC=C(C=C1)C2=NC3=C(N=C2C4=CC=C(C=C4)N5C6=CC=CC=C6C7=C5C8=C(C9=CC=CC=C97)C1=CC2=CC=CC=C2C=C1S8)SC1=CC=CC=C13 | C48H27N3S2 | C1=CC=C(C=C1)C2=NC3=C(N=C2C4=CC=C(C=C4)N5C6=CC=CC=C6C7=C5C8=C(C9=CC=CC=C97)C1=CC2=CC=CC=C2C=C1S8)SC1=CC=CC=C13 | 3-[4-(2-phenyl-[1]benzothiolo[2,3-b]pyrazin-3-yl)phenyl]-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene | 3-(4-{4-phenyl-8-thia-3,6-diazatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-yl}phenyl)-28-thia-3-azaheptacyclo[15.11.0.0²,¹⁰.0⁴,⁹.0¹¹,¹⁶.0¹⁸,²⁷.0²⁰,²⁵]octacosa-1,4,6,8,10,12,14,16,18,20,22,24,26-tridecaene | null | null | null |
InChI=1S/C25H23ClFN7S.C2HF3O2/c26-21-19(6-5-18-22(21)31-9-8-30-18)35-24-23(29)33-20(11-32-24)34-10-7-14-16(12-34)25(14,13-28)15-3-1-2-4-17(15)27;3-2(4,5)1(6)7/h1-6,8-9,11,14,16H,7,10,12-13,28H2,(H2,29,33);(H,6,7)/t14-,16+,25-;/m1./s1 | AFUNSNCEPYZFIM-VJVMNLFVSA-N | OC(=O)C(F)(F)F.[H][C@@]12CCN(C[C@]1([H])[C@@]2(CN)C1=C(F)C=CC=C1)C1=NC(N)=C(SC2=C(Cl)C3=C(C=C2)N=CC=N3)N=C1 | C27H24ClF4N7O2S | null | null | 6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-3-[(5-chloroquinoxalin-6-yl)sulfanyl]pyrazin-2-amine; trifluoroacetic acid | null | null | null |
InChI=1S/C27H21Cl2F3N6O7S3/c1-11-3-12(4-11)20-16(7-33)35-38(21-14(28)5-13(6-15(21)29)27(30,31)32)22(20)34-25(43)45-24(23(46)36(2)8-18(40)41)44-19(42)9-37-17(39)10-48-26(37)47/h5-6,12,24H,1,3-4,8-10H2,2H3,(H,34,43)(H,40,41) | AFUPBQFTMGOCEO-UHFFFAOYSA-N | CN(CC(O)=O)C(=S)C(OC(=O)CN1C(=O)CSC1=S)OC(=O)NC1=C(C2CC(=C)C2)C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C#N | C27H21Cl2F3N6O7S3 | null | null | 2-{2-[({3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(3-methylidenecyclobutyl)-1H-pyrazol-5-yl}carbamoyl)oxy]-N-methyl-2-{[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]oxy}ethanethioamido}acetic acid | null | null | null |
InChI=1S/C19H19BrN8O2/c1-12-4-5-13(8-14(12)9-27-19(29)26(2)24-25-27)18-21-11-28(23-18)16-7-6-15(10-30-3)22-17(16)20/h4-8,11H,9-10H2,1-3H3 | AFUQEDJOUJIUIU-UHFFFAOYSA-N | COCC1=NC(Br)=C(C=C1)N1C=NC(=N1)C1=CC(CN2N=NN(C)C2=O)=C(C)C=C1 | C19H19BrN8O2 | null | null | 1-[(5-{1-[2-bromo-6-(methoxymethyl)pyridin-3-yl]-1H-1,2,4-triazol-3-yl}-2-methylphenyl)methyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C21H27N3O3/c1-3-26-20(27-4-2)15-24-19-13-9-8-12-18(19)23(14-17(22)21(24)25)16-10-6-5-7-11-16/h5-13,17,20H,3-4,14-15,22H2,1-2H3 | AFUQXENHBSIWNZ-UHFFFAOYSA-N | CCOC(CN1C2=CC=CC=C2N(CC(N)C1=O)C1=CC=CC=C1)OCC | C21H27N3O3 | CCOC(CN1C2=CC=CC=C2N(CC(C1=O)N)C3=CC=CC=C3)OCC | 3-amino-5-(2,2-diethoxyethyl)-1-phenyl-2,3-dihydro-1,5-benzodiazepin-4-one | 3-amino-1-(2,2-diethoxyethyl)-5-phenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one | {"alternativeParents":["CHEMONTID:0000295","CHEMONTID:0000060","CHEMONTID:0000284","CHEMONTID:0001336","CHEMONTID:0001664","CHEMONTID:0000160","CHEMONTID:0004139","CHEMONTID:0001656","CHEMONTID:0004557","CHEMONTID:0003940","CHEMONTID:0000469","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0003902","... | {"ca":1,"de":2,"ep":3,"jp":1,"us":1} | null |
InChI=1S/C18H13F3N8O/c1-10-4-5-23-17(25-10)27-26-16(30)11-2-3-13-12(6-11)8-29(28-13)14-7-22-9-24-15(14)18(19,20)21/h2-9H,1H3,(H,26,30)(H,23,25,27) | AFUSYBHOSZYFHV-UHFFFAOYSA-N | CC1=NC(NNC(=O)C2=CC3=CN(N=C3C=C2)C2=CN=CN=C2C(F)(F)F)=NC=C1 | C18H13F3N8O | null | null | N'-(4-methylpyrimidin-2-yl)-2-[4-(trifluoromethyl)pyrimidin-5-yl]-2H-indazole-5-carbohydrazide | null | null | null |
InChI=1S/C8H12O4/c1-7(2)8(3,6(10)11)4-5(9)12-7/h4H2,1-3H3,(H,10,11) | AFUTUBMLNGBPSV-UHFFFAOYSA-N | CC1(C(CC(=O)O1)(C)C(=O)O)C | C8H12O4 | CC1(C(CC(=O)O1)(C)C(=O)O)C | 2,2,3-trimethyl-5-oxooxolane-3-carboxylic acid | 2,2,3-trimethyl-5-oxooxolane-3-carboxylic acid | null | null | null |
InChI=1S/C33H27NO3/c1-22-13-11-12-20-26(22)29-27(23-14-5-2-6-15-23)28-30(33(29,21-35)24-16-7-3-8-17-24)32(37)34(31(28)36)25-18-9-4-10-19-25/h2-20,28,30,35H,21H2,1H3/t28-,30+,33-/m0/s1 | AFUWBJMSDBFMHQ-HCJVQNJKSA-N | [H][C@@]12C(=O)N(C(=O)[C@]1([H])[C@](CO)(C(=C2C1=CC=CC=C1)C1=C(C)C=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1 | C33H27NO3 | [H]C12C(=O)N(C(=O)C1([H])C(CO)(C(=C2C1=CC=CC=C1)C1=C(C)C=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1 | null | (3aS,4R,6aR)-4-(hydroxymethyl)-5-(2-methylphenyl)-2,4,6-triphenyl-1H,2H,3H,3aH,4H,6aH-cyclopenta[c]pyrrole-1,3-dione | null | null | null |
InChI=1S/C23H29NO5/c1-21(2,3)23(22(4,5)6,17-10-14-19(28-7)15-11-17)29-20(25)16-8-12-18(13-9-16)24(26)27/h8-15H,1-7H3 | AFUWICBGMNDTER-UHFFFAOYSA-N | COC1=CC=C(C=C1)C(OC(=O)C1=CC=C(C=C1)[N](=O)=O)(C(C)(C)C)C(C)(C)C | C23H29NO5 | null | null | 3-(4-methoxyphenyl)-2,2,4,4-tetramethylpentan-3-yl 4-nitrobenzoate | null | null | null |
InChI=1S/C44H26N4S/c1-3-14-28(15-4-1)43-45-40-33-24-23-27-13-7-8-18-30(27)41(33)47(29-16-5-2-6-17-29)42(40)44(46-43)48-36-21-11-9-19-31(36)34-26-39-35(25-37(34)48)32-20-10-12-22-38(32)49-39/h1-26H | AFUWUZMMUJVJGL-UHFFFAOYSA-N | C1=CC=C(C=C1)C2=NC3=C(C(=N2)N4C5=CC=CC=C5C6=C4C=C7C8=CC=CC=C8SC7=C6)N(C9=C3C=CC1=CC=CC=C19)C1=CC=CC=C1 | C44H26N4S | C1=CC=C(C=C1)C2=NC3=C(C(=N2)N4C5=CC=CC=C5C6=C4C=C7C8=CC=CC=C8SC7=C6)N(C9=C3C=CC1=CC=CC=C19)C1=CC=CC=C1 | 11-(13,17-diphenyl-12,14,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-15-yl)-[1]benzothiolo[3,2-b]carbazole | 20-{13,17-diphenyl-12,14,17-triazatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1,3,5,7,9,11,13,15-octaen-15-yl}-10-thia-20-azapentacyclo[11.7.0.0³,¹¹.0⁴,⁹.0¹⁴,¹⁹]icosa-1,3(11),4,6,8,12,14,16,18-nonaene | null | null | null |
InChI=1S/2C24H25BrN2O3.3ClH/c2*1-26-23-4-2-3-21(27-23)13-14-30-22-11-5-17(6-12-22)15-19(16-24(28)29)18-7-9-20(25)10-8-18;;;/h2*2-12,19H,13-16H2,1H3,(H,26,27)(H,28,29);3*1H | AFVBIXQAJRFUMN-UHFFFAOYSA-N | CNC1=NC(CCOC2=CC=C(CC(CC(O)=O)C3=CC=C(Br)C=C3)C=C2)=CC=C1.CNC1=NC(CCOC2=CC=C(CC(CC(O)=O)C3=CC=C(Br)C=C3)C=C2)=CC=C1.Cl.Cl.Cl | C48H53Br2Cl3N4O6 | null | null | bis(3-(4-bromophenyl)-4-(4-{2-[6-(methylamino)pyridin-2-yl]ethoxy}phenyl)butanoic acid) trihydrochloride | null | null | null |
InChI=1S/C20H11F3N2O5/c21-20(22,23)30-15-7-5-14(6-8-15)29-18-16(19(26)27)9-10-17(25-18)28-13-3-1-12(11-24)2-4-13/h1-10H,(H,26,27) | AFVBVFLTWWCHQK-UHFFFAOYSA-N | OC(=O)C1=C(OC2=CC=C(OC(F)(F)F)C=C2)N=C(OC2=CC=C(C=C2)C#N)C=C1 | C20H11F3N2O5 | C1=CC(=CC=C1C#N)OC2=NC(=C(C=C2)C(=O)O)OC3=CC=C(C=C3)OC(F)(F)F | 6-(4-cyanophenoxy)-2-[4-(trifluoromethoxy)phenoxy]pyridine-3-carboxylic acid | 6-(4-cyanophenoxy)-2-[4-(trifluoromethoxy)phenoxy]pyridine-3-carboxylic acid | {"alternativeParents":["CHEMONTID:0002414","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0001530","CHEMONTID:0004144","CHEMONTID:0004160","CHEMONTID:0000362","CHEMONTID:0001205","CHEMONTID:0004139","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001027"],"directParent":"CHEMONTID:0002463","... | {"cn":1,"jp":1,"us":3} | null |
InChI=1S/C25H18ClF3N8O2/c26-14-3-1-6-31-21(14)37-15(8-16(36-37)25(27,28)29)22(38)34-19-12(10-30)7-13-11-32-35-20(13)18(19)23(39)33-17-9-24(17)4-2-5-24/h1,3,6-8,11,17H,2,4-5,9H2,(H,32,35)(H,33,39)(H,34,38) | AFVDTZLNISOIAE-UHFFFAOYSA-N | FC(F)(F)C1=NN(C(=C1)C(=O)NC1=C(C=C2C=NNC2=C1C(=O)NC1CC11CCC1)C#N)C1=C(Cl)C=CC=N1 | C25H18ClF3N8O2 | null | null | 6-[1-(3-chloropyridin-2-yl)-3-(trifluoromethyl)-1H-pyrazole-5-amido]-5-cyano-N-{spiro[2.3]hexan-1-yl}-1H-indazole-7-carboxamide | null | null | null |
InChI=1S/C16H17N3O4S/c1-13-2-8-16(9-3-13)24(22,23)18-11-10-17-12-14-4-6-15(7-5-14)19(20)21/h2-9,12,18H,10-11H2,1H3 | AFVINFDINZWYSM-UHFFFAOYSA-N | CC1=CC=C(C=C1)[S](=O)(=O)NCCN=CC1=CC=C(C=C1)[N](=O)=O | C16H17N3O4S | CC1=CC=C(C=C1)S(=O)(=O)NCCN=CC2=CC=C(C=C2)[N+](=O)[O-] | 4-methyl-N-[2-[(4-nitrophenyl)methylideneamino]ethyl]benzenesulfonamide | 4-methyl-N-(2-{[(4-nitrophenyl)methylidene]amino}ethyl)benzene-1-sulfonamide | {"alternativeParents":["CHEMONTID:0000031","CHEMONTID:0000036","CHEMONTID:0004233","CHEMONTID:0004612","CHEMONTID:0001585","CHEMONTID:0003137","CHEMONTID:0002394","CHEMONTID:0003633","CHEMONTID:0001508","CHEMONTID:0003610","CHEMONTID:0003865","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004517","... | null | null |
InChI=1S/C25H29F3N4O3/c1-4-7-21(33)35-22-24(10-5-6-11-24)15-31(3)23(34)32(22)20-12-19(25(26,27)28)18(14-30-20)17-9-8-16(2)29-13-17/h8-9,12-14,22H,4-7,10-11,15H2,1-3H3 | AFVKJSCOZMFQQM-UHFFFAOYSA-N | CCCC(=O)OC1N(C(=O)N(C)CC11CCCC1)C1=CC(=C(C=N1)C1=CN=C(C)C=C1)C(F)(F)F | C25H29F3N4O3 | null | null | 9-methyl-7-[6'-methyl-4-(trifluoromethyl)-[3,3'-bipyridin]-6-yl]-8-oxo-7,9-diazaspiro[4.5]decan-6-yl butanoate | null | null | null |
InChI=1S/C22H29N7O5S2/c23-15-16-5-1-2-6-19(16)29-20-18(21(25-29)36(24,33)34)9-13-27(22(20)30)26-11-7-17(8-12-26)28-10-3-4-14-35(28,31)32/h1-2,5-6,9,13,17H,3-4,7-8,10-12,14-15,23H2,(H2,24,33,34) | AFVMBUSGJVISDO-UHFFFAOYSA-N | NCC1=C(C=CC=C1)N1N=C(C2=C1C(=O)N(C=C2)N1CCC(CC1)N1CCCC[S]1(=O)=O)[S](N)(=O)=O | C22H29N7O5S2 | NCC1=C(C=CC=C1)N1N=C(C2=C1C(=O)N(C=C2)N1CCC(CC1)N1CCCCS1(=O)=O)S(N)(=O)=O | null | 1-[2-(aminomethyl)phenyl]-6-[4-(1,1-dioxo-1λ⁶,2-thiazinan-2-yl)piperidin-1-yl]-7-oxo-1H,6H,7H-pyrazolo[3,4-c]pyridine-3-sulfonamide | null | null | null |
InChI=1S/C23H26N2O7/c26-16-7-4-8-17(9-16)31-22(29)18-12-24-20(14-5-2-1-3-6-14)25(21(18)28)15-10-23(11-15)30-13-19(27)32-23/h9,12,14-15H,1-8,10-11,13H2 | AFVMWWPNYFESLK-UHFFFAOYSA-N | O=C(OC1=CC(=O)CCC1)C1=CN=C(C2CCCCC2)N(C2CC3(C2)OCC(=O)O3)C1=O | C23H26N2O7 | null | null | 3-oxocyclohex-1-en-1-yl 2-cyclohexyl-6-oxo-1-{6-oxo-5,8-dioxaspiro[3.4]octan-2-yl}-1,6-dihydropyrimidine-5-carboxylate | null | null | null |
InChI=1S/C21H28N8O2S3/c1-6-10-17-22-18(25-34-17)19(32-8-3)23-24-20(31-7-2)33-13-15-14(4)11-9-12-16(15)29-21(30)28(5)26-27-29/h9,11-12H,6-8,10,13H2,1-5H3 | AFVOZCNSJJQSNB-UHFFFAOYSA-N | CCCC1=NC(=NS1)C(SCC)=NN=C(OCC)SCC1=C(C=CC=C1C)N1N=NN(C)C1=O | C21H28N8O2S3 | null | null | 1-[2-({[ethoxy({2-[(ethylsulfanyl)(5-propyl-1,2,4-thiadiazol-3-yl)methylidene]hydrazin-1-ylidene})methyl]sulfanyl}methyl)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C19H23N5O3S/c1-28-19-21-9-15(16(25)14-10-22-27-17(14)11-5-6-11)18(26)24(19)13-4-2-3-12(23-20)7-8-13/h9-11,13H,2-8,20H2,1H3 | AFVQXBQLASKUBH-UHFFFAOYSA-N | CSC1=NC=C(C(=O)C2=C(ON=C2)C2CC2)C(=O)N1C1CCCC(CC1)=NN | C19H23N5O3S | null | null | 5-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-3-(4-hydrazinylidenecycloheptyl)-2-(methylsulfanyl)-3,4-dihydropyrimidin-4-one | null | null | null |
InChI=1S/C22H40O3/c1-5-7-8-9-10-11-12-13-14-17-21(23)25-19-20(3)16-15-18-22(4,24)6-2/h6,16,24H,2,5,7-15,17-19H2,1,3-4H3/b20-16+ | AFVRNTFTOZMNPQ-CAPFRKAQSA-N | CCCCCCCCCCCC(=O)OC\C(C)=C\CCC(C)(O)C=C | C22H40O3 | CCCCCCCCCCCC(=O)OCC(C)=CCCC(C)(O)C=C | null | (2E)-6-hydroxy-2,6-dimethylocta-2,7-dien-1-yl dodecanoate | null | null | null |
InChI=1S/C22H21FN4O3/c1-4-15-11-17(23)12-19(27-22(28)26(3)24-25-27)18(15)13-29-21-9-8-20(30-21)16-7-5-6-14(2)10-16/h5-12H,4,13H2,1-3H3 | AFVVFEDVNJUGOM-UHFFFAOYSA-N | CCC1=CC(F)=CC(N2N=NN(C)C2=O)=C1COC1=CC=C(O1)C1=CC(C)=CC=C1 | C22H21FN4O3 | null | null | 1-[3-ethyl-5-fluoro-2-({[5-(3-methylphenyl)furan-2-yl]oxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C20H16ClF3N6O3S/c1-3-27-34(32,33)16-7-5-14(17-25-9-12(21)10-26-17)28-18(16)30-19(31)13-8-11(20(22,23)24)4-6-15(13)29(30)2/h4-10,27H,3H2,1-2H3 | AFVWAAJBBXXESC-UHFFFAOYSA-N | CCN[S](=O)(=O)C1=C(N=C(C=C1)C1=NC=C(Cl)C=N1)N1N(C)C2=CC=C(C=C2C1=O)C(F)(F)F | C20H16ClF3N6O3S | null | null | 6-(5-chloropyrimidin-2-yl)-N-ethyl-2-[1-methyl-3-oxo-5-(trifluoromethyl)-2,3-dihydro-1H-indazol-2-yl]pyridine-3-sulfonamide | null | null | null |
InChI=1S/C24H23F2N5O4S/c1-3-33-23-27-21(35-22(25)26)20(36-23)15-9-11-16(12-10-15)34-13-18-17(14-7-8-14)5-4-6-19(18)31-24(32)30(2)28-29-31/h4-6,9-12,14,22H,3,7-8,13H2,1-2H3 | AFVXIPQWVYLTSN-UHFFFAOYSA-N | CCOC1=NC(OC(F)F)=C(S1)C1=CC=C(OCC2=C(C=CC=C2C2CC2)N2N=NN(C)C2=O)C=C1 | C24H23F2N5O4S | null | null | 1-[3-cyclopropyl-2-({4-[4-(difluoromethoxy)-2-ethoxy-1,3-thiazol-5-yl]phenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C39H50Cl2N6O7/c1-8-31-33(41)34(44-24-43-31)47(19-21-52-32-15-12-29(17-20-51-9-2)26(3)27(32)4)37(50)53-36(35(48)49)54-39(38(5,6)7,22-46-25-42-23-45-46)18-16-28-10-13-30(40)14-11-28/h10-15,23-25,36H,8-9,16-22H2,1-7H3,(H,48,49) | AFWDTJLSDZJCTO-UHFFFAOYSA-N | CCOCCC1=C(C)C(C)=C(OCCN(C(=O)OC(OC(CCC2=CC=C(Cl)C=C2)(CN2C=NC=N2)C(C)(C)C)C(O)=O)C2=NC=NC(CC)=C2Cl)C=C1 | C39H50Cl2N6O7 | null | null | 2-{[(5-chloro-6-ethylpyrimidin-4-yl)({2-[4-(2-ethoxyethyl)-2,3-dimethylphenoxy]ethyl})carbamoyl]oxy}-2-{[1-(4-chlorophenyl)-4,4-dimethyl-3-[(1H-1,2,4-triazol-1-yl)methyl]pentan-3-yl]oxy}acetic acid | null | null | null |
InChI=1S/C42H58N2O4Si/c1-29-25-33(15-18-37(29)46-5)42-22-19-41(20-23-42,21-24-42)28-44(34-10-8-9-32(26-34)36-27-47-38(43-36)30-11-12-30)39(45)31-13-16-35(17-14-31)48-49(6,7)40(2,3)4/h8-10,15,18,25-27,30-31,35H,11-14,16-17,19-24,28H2,1-7H3/t31-,35-,41?,42? | AFWGXNSHXKCHCQ-XVDTVXASSA-N | COC1=C(C)C=C(C=C1)C12CCC(CN(C(=O)[C@H]3CC[C@@H](CC3)O[Si](C)(C)C(C)(C)C)C3=CC(=CC=C3)C3=COC(=N3)C3CC3)(CC1)CC2 | C42H58N2O4Si | null | null | (1r,4r)-4-[(tert-butyldimethylsilyl)oxy]-N-[3-(2-cyclopropyl-1,3-oxazol-4-yl)phenyl]-N-{[4-(4-methoxy-3-methylphenyl)bicyclo[2.2.2]octan-1-yl]methyl}cyclohexane-1-carboxamide | null | null | null |
InChI=1S/C20H15F4N3O3/c1-12(26-29-10-9-17(28)13-5-3-2-4-6-13)14-7-8-15(16(21)11-14)18-25-19(30-27-18)20(22,23)24/h2-8,11H,9-10H2,1H3 | AFWHPNAHBLDNND-UHFFFAOYSA-N | CC(=NOCCC(=O)C1=CC=CC=C1)C1=CC(F)=C(C=C1)C1=NOC(=N1)C(F)(F)F | C20H15F4N3O3 | null | null | 3-{[(1-{3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl}ethylidene)amino]oxy}-1-phenylpropan-1-one | null | null | null |
InChI=1S/C20H20BrClN2O2S/c1-2-27-9-8-26-20(25)11-17(15-6-7-19(22)24-13-15)18(12-23)14-4-3-5-16(21)10-14/h3-7,10,13,17-18H,2,8-9,11H2,1H3/t17-,18+/m0/s1 | AFWHZHPANQVVHJ-ZWKOTPCHSA-N | CCSCCOC(=O)C[C@H]([C@H](C#N)C1=CC(Br)=CC=C1)C1=CN=C(Cl)C=C1 | C20H20BrClN2O2S | null | null | 2-(ethylsulfanyl)ethyl (3R,4S)-4-(3-bromophenyl)-3-(6-chloropyridin-3-yl)-4-cyanobutanoate | null | null | null |
InChI=1S/C23H30O6S2/c1-4-6-8-30-21-19(27)15-16(20(28)22(21)31-9-7-5-2)18(26)13-11-23(3,29)14(24)10-12(13)17(15)25/h14,24-26,29H,4-11H2,1-3H3/t14-,23+/m1/s1 | AFWIUOJOINCRCL-FATZIPQQSA-N | CCCCSC1=C(C(=O)C2=C(C3=C(C[C@H]([C@@](C3)(C)O)O)C(=C2C1=O)O)O)SCCCC | C23H30O6S2 | CCCCSC1=C(SCCCC)C(=O)c2c(O)c3c(c(O)c2C1=O)C[C@@H](O)[C@@](C)(O)C3 | (6R,7S)-2,3-bis(butylsulfanyl)-6,7,9,10-tetrahydroxy-7-methyl-6,8-dihydro-5H-anthracene-1,4-dione | (6S,7R)-2,3-bis(butylsulfanyl)-6,7,9,10-tetrahydroxy-6-methyl-1,4,5,6,7,8-hexahydroanthracene-1,4-dione | null | null | null |
InChI=1S/C15H18O4/c1-3-13(16)18-10(2)15-12(9-14(17)19-15)11-7-5-4-6-8-11/h4-8,10,12,15H,3,9H2,1-2H3/t10-,12-,15-/m1/s1 | AFWSCSVZTVYWOC-IXPVHAAZSA-N | [H][C@@]1(OC(=O)C[C@@H]1C1=CC=CC=C1)[C@@H](C)OC(=O)CC | C15H18O4 | null | null | (1R)-1-[(2S,3R)-5-oxo-3-phenyloxolan-2-yl]ethyl propanoate | null | null | null |
InChI=1S/C83H123N19O28/c1-39(2)29-48(91-76(122)57-21-16-28-102(57)82(128)68(44(10)105)96-60(109)36-87-69(115)50(31-46-22-24-47(106)25-23-46)92-75(121)56-20-15-27-101(56)81(127)64(85)40(3)4)72(118)95-54(38-103)74(120)97-65(41(5)6)78(124)93-51(32-58(84)107)73(119)90-49(30-45-17-12-11-13-18-45)70(116)88-37-61(110)100-26-1... | AFWYSMZMANNMFJ-REOCFURHSA-N | CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](CC(O)... | C83H123N19O28 | null | null | (2S)-2-{2-[(2S)-2-[(2S)-2-[(2S,3R)-2-{[(2S)-1-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S,3R)-2-{2-[(2S)-2-{[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)propanamido]acetamido}-3-hydroxybutanoyl]pyrrolidin-2-yl]formamido}-4-methylpentanamido]-3-hydroxypropanamido]-3-m... | null | null | null |
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