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/C18H13BrF5N3O2/c1-9-7-25-8-13(16-26-10(2)27-29-16)12(9)5-11-3-4-15(14(19)6-11)28-18(23,24)17(20,21)22/h3-4,6-8H,5H2,1-2H3 | BBJAGDBICSXQFR-UHFFFAOYSA-N | CC1=NOC(=N1)C1=CN=CC(C)=C1CC1=CC(Br)=C(OC(F)(F)C(F)(F)F)C=C1 | C18H13BrF5N3O2 | CC1=NOC(=N1)C1=CN=CC(C)=C1CC1=CC(Br)=C(OC(F)(F)C(F)(F)F)C=C1 | null | 4-{[3-bromo-4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl}-3-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridine | null | null | null |
InChI=1S/C23H21N3O2S/c1-16-6-2-3-7-19(16)21(27)25-18-11-9-17(10-12-18)23(28)26-14-5-15-29-22-20(26)8-4-13-24-22/h2-4,6-13H,5,14-15H2,1H3,(H,25,27) | BBJDJPWQTWDVRV-UHFFFAOYSA-N | CC1=C(C=CC=C1)C(=O)NC1=CC=C(C=C1)C(=O)N1CCCSC2=NC=CC=C12 | C23H21N3O2S | CC1=CC=CC=C1C(=O)NC2=CC=C(C=C2)C(=O)N3CCCSC4=C3C=CC=N4 | N-[4-(3,4-dihydro-2H-pyrido[2,3-b][1,4]thiazepine-1-carbonyl)phenyl]-2-methylbenzamide | 2-methyl-N-(4-{1H,2H,3H,4H-pyrido[2,3-b][1,4]thiazepine-1-carbonyl}phenyl)benzamide | {"alternativeparents":["CHEMONTID:0004221","CHEMONTID:0000178","CHEMONTID:0000321","CHEMONTID:0003863","CHEMONTID:0000089","CHEMONTID:0001664","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"class":"CHEMONTID:0002279","directp... | {"ca":1,"ep":1,"jp":1,"wo":1} | null |
InChI=1S/C18H11Cl5O2S/c1-8-17(25)18(23,16(24)7-26-8)12-5-11(14(21)6-15(12)22)10-4-9(19)2-3-13(10)20/h2-6,8H,7H2,1H3 | BBJFAKIVLWTVMG-UHFFFAOYSA-N | CC1SCC(=O)C(Cl)(C1=O)C1=CC(=C(Cl)C=C1Cl)C1=C(Cl)C=CC(Cl)=C1 | C18H11Cl5O2S | null | null | 4-chloro-2-methyl-4-{2',4,5',6-tetrachloro-[1,1'-biphenyl]-3-yl}thiane-3,5-dione | null | null | null |
InChI=1S/C14H22N2O/c1-13(17)7-8-15-9-11-16(12-10-15)14-5-3-2-4-6-14/h2-6,13,17H,7-12H2,1H3 | BBJHCZVLHYTFNI-UHFFFAOYSA-N | CC(CCN1CCN(CC1)C2=CC=CC=C2)O | C14H22N2O | CC(CCN1CCN(CC1)C2=CC=CC=C2)O | 4-(4-phenylpiperazin-1-yl)butan-2-ol | 4-(4-phenylpiperazin-1-yl)butan-2-ol | {"alternativeParents":["CHEMONTID:0003359","CHEMONTID:0003901","CHEMONTID:0000284","CHEMONTID:0003357","CHEMONTID:0001852","CHEMONTID:0002239","CHEMONTID:0001661","CHEMONTID:0004139","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001984","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat... | null | null |
InChI=1S/C9H11N3O2/c1-2-8(12(13)14)7-11-9-5-3-4-6-10-9/h3-7H,2H2,1H3,(H,10,11)/b8-7- | BBJIFDORRXNJKL-FPLPWBNLSA-N | CC/C(=C/NC1=CC=CC=N1)/[N+](=O)[O-] | C9H11N3O2 | CCC(=CNC1=CC=CC=N1)[N+](=O)[O-] | N-[(Z)-2-nitrobut-1-enyl]pyridin-2-amine | N-[(1Z)-2-nitrobut-1-en-1-yl]pyridin-2-amine | {"alternativeParents":["CHEMONTID:0003886","CHEMONTID:0004144","CHEMONTID:0004117","CHEMONTID:0003633","CHEMONTID:0001508","CHEMONTID:0000470","CHEMONTID:0004139","CHEMONTID:0003610","CHEMONTID:0003865","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000283","intermediateNodes":[],"kingdom":"CHEMONT... | null | null |
InChI=1S/C22H22N2O3S/c1-15-3-12-20(21(23)24-15)22(25)27-14-17-6-4-16(5-7-17)13-26-18-8-10-19(28-2)11-9-18/h3-12H,13-14H2,1-2H3,(H2,23,24) | BBJJVURRGCUHEA-UHFFFAOYSA-N | CSC1=CC=C(OCC2=CC=C(COC(=O)C3=C(N)N=C(C)C=C3)C=C2)C=C1 | C22H22N2O3S | null | null | (4-{[4-(methylsulfanyl)phenoxy]methyl}phenyl)methyl 2-amino-6-methylpyridine-3-carboxylate | null | null | null |
InChI=1S/C18H23NO4/c1-13-10-14(2)17(23-9-7-5-6-8-19)11-15(13)16(12-21-3)18(20)22-4/h10-12H,5-7,9H2,1-4H3/b16-12+ | BBJJZVPJRSGICG-FOWTUZBSSA-N | CO\C=C(\C(=O)OC)C1=CC(OCCCCC#N)=C(C)C=C1C | C18H23NO4 | null | null | methyl (2E)-2-[5-(4-cyanobutoxy)-2,4-dimethylphenyl]-3-methoxyprop-2-enoate | null | null | null |
InChI=1S/C19H13F7N2O2/c20-12-3-11(4-13(21)5-12)15(7-27)14(6-18(29)30-9-17(22)23)10-1-2-16(28-8-10)19(24,25)26/h1-5,8,14-15,17H,6,9H2/t14-,15-/m0/s1 | BBJKONJILVHRSE-GJZGRUSLSA-N | FC(F)COC(=O)C[C@H]([C@@H](C#N)C1=CC(F)=CC(F)=C1)C1=CN=C(C=C1)C(F)(F)F | C19H13F7N2O2 | FC(F)COC(=O)CC(C(C#N)C1=CC(F)=CC(F)=C1)C1=CN=C(C=C1)C(F)(F)F | null | 2,2-difluoroethyl (3R,4R)-4-cyano-4-(3,5-difluorophenyl)-3-[6-(trifluoromethyl)pyridin-3-yl]butanoate | null | null | null |
InChI=1S/C22H27ClF3N5O2/c1-3-27-13-21(33)29(2)16-7-9-30(10-8-16)14-19(32)18-12-20(22(24,25)26)28-31(18)17-6-4-5-15(23)11-17/h4-6,11-12,16,27H,3,7-10,13-14H2,1-2H3 | BBJKXJOOYFRWQD-UHFFFAOYSA-N | CCNCC(=O)N(C)C1CCN(CC(=O)C2=CC(=NN2C2=CC(Cl)=CC=C2)C(F)(F)F)CC1 | C22H27ClF3N5O2 | null | null | N-(1-{2-[1-(3-chlorophenyl)-3-(trifluoromethyl)-1H-pyrazol-5-yl]-2-oxoethyl}piperidin-4-yl)-2-(ethylamino)-N-methylacetamide | null | null | null |
InChI=1S/C29H38N6O8S2/c1-3-31-29(39)25(15-19-16-32-23-7-5-4-6-21(19)23)34-26(36)17-33-28(38)24(12-13-44-2)35-27(37)22(30)14-18-8-10-20(11-9-18)43-45(40,41)42/h4-11,16,22,24-25,32H,3,12-15,17,30H2,1-2H3,(H,31,39)(H,33,38)(H,34,36)(H,35,37)(H,40,41,42)/t22-,24-,25-/m0/s1 | BBJOIKJUDOKVLM-HVCNVCAESA-N | CCNC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CC1=CC=C(O[S](O)(=O)=O)C=C1 | C29H38N6O8S2 | null | null | {4-[(2S)-2-amino-2-{[(1S)-1-[({[(1S)-1-(ethylcarbamoyl)-2-(1H-indol-3-yl)ethyl]carbamoyl}methyl)carbamoyl]-3-(methylsulfanyl)propyl]carbamoyl}ethyl]phenyl}oxidanesulfonic acid | null | null | null |
InChI=1S/C10H10BrNO/c11-10(13)8-3-4-9-7(6-8)2-1-5-12-9/h3-4,6,12H,1-2,5H2 | BBJPSLCLUKWHNO-UHFFFAOYSA-N | BrC(=O)C1=CC=C2NCCCC2=C1 | C10H10BrNO | null | null | 1,2,3,4-tetrahydroquinoline-6-carbonyl bromide | null | null | null |
InChI=1S/C18H16N2O8/c21-14-6-9-5-13(18(27)28)20(12(9)7-15(14)22)2-1-8-3-10(16(23)24)19-11(4-8)17(25)26/h1-3,6-7,11,13,21-22H,4-5H2,(H,23,24)(H,25,26)(H,27,28)/t11-,13+/m1/s1 | BBJUSJOGHYQDQX-YPMHNXCESA-N | OC(=O)[C@@H]1CC2=CC(O)=C(O)C=C2N1C=CC1=CC(=N[C@H](C1)C(O)=O)C(O)=O | C18H16N2O8 | OC(=O)C1CC2=CC(O)=C(O)C=C2N1C=CC1=CC(=NC(C1)C(O)=O)C(O)=O | null | (2R)-4-{2-[(2S)-2-carboxy-5,6-dihydroxy-2,3-dihydro-1H-indol-1-yl]ethenyl}-2,3-dihydropyridine-2,6-dicarboxylic acid | null | null | null |
InChI=1S/C26H30N6O2S/c1-7-21(25-24(16(2)3)19-12-8-9-14-23(19)34-25)28-27-18(5)35-15-20-17(4)11-10-13-22(20)32-26(33)31(6)29-30-32/h8-14,16H,7,15H2,1-6H3 | BBJVRZBBOOWWHI-UHFFFAOYSA-N | CCC(=NN=C(C)SCC1=C(C=CC=C1C)N1N=NN(C)C1=O)C1=C(C(C)C)C2=CC=CC=C2O1 | C26H30N6O2S | null | null | 1-methyl-4-[3-methyl-2-({[1-(2-{1-[3-(propan-2-yl)-1-benzofuran-2-yl]propylidene}hydrazin-1-ylidene)ethyl]sulfanyl}methyl)phenyl]-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C21H21F9N4S/c1-3-4-5-13(33-18-32-9(2)16(17(31)34-18)21(28,29)30)15-7-10-6-11(19(22,23)24)12(20(25,26)27)8-14(10)35-15/h6,8,13,15H,3-5,7H2,1-2H3,(H3,31,32,33,34) | BBJWQVNBRMGRLX-UHFFFAOYSA-N | CCCCC(NC1=NC(N)=C(C(C)=N1)C(F)(F)F)C1CC2=CC(=C(C=C2S1)C(F)(F)F)C(F)(F)F | C21H21F9N4S | null | null | N2-{1-[5,6-bis(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]pentyl}-6-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine | null | null | null |
InChI=1S/C24H17FN4O5/c1-13-5-4-8-18(19(13)25)28-23(16-7-3-2-6-15(16)11-26)27-12-17(24(28)32)22(31)20(29(33)34)21(30)14-9-10-14/h2-8,12,14,30H,9-10H2,1H3 | BBJYTDNMFWZILD-UHFFFAOYSA-N | CC1=CC=CC(N2C(=O)C(=CN=C2C2=C(C=CC=C2)C#N)C(=O)C(=C(O)C2CC2)[N](=O)=O)=C1F | C24H17FN4O5 | null | null | 2-[5-(3-cyclopropyl-3-hydroxy-2-nitroprop-2-enoyl)-1-(2-fluoro-3-methylphenyl)-6-oxo-1,6-dihydropyrimidin-2-yl]benzonitrile | null | null | null |
InChI=1S/C40H38BN3/c1-27-22-29(3)39(30(4)23-27)41(40-31(5)24-28(2)25-32(40)6)35-14-18-37(19-15-35)44(38-20-21-42-26-43-38)36-16-12-34(13-17-36)33-10-8-7-9-11-33/h7-26H,1-6H3 | BBKDFLMLTLJRAO-UHFFFAOYSA-N | B(C1=CC=C(C=C1)N(C2=CC=C(C=C2)C3=CC=CC=C3)C4=NC=NC=C4)(C5=C(C=C(C=C5C)C)C)C6=C(C=C(C=C6C)C)C | C40H38BN3 | B(C1=CC=C(C=C1)N(C2=CC=C(C=C2)C3=CC=CC=C3)C4=NC=NC=C4)(C5=C(C=C(C=C5C)C)C)C6=C(C=C(C=C6C)C)C | N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-N-(4-phenylphenyl)pyrimidin-4-amine | N-{[1,1'-biphenyl]-4-yl}-N-{4-[bis(2,4,6-trimethylphenyl)boranyl]phenyl}pyrimidin-4-amine | null | null | null |
InChI=1S/C26H31BrFN5O4/c1-26(2,3)37-25(34)33-8-6-32(7-9-33)14-16-10-21(18(27)12-19(16)28)31-24-17-11-22(35-4)23(36-5)13-20(17)29-15-30-24/h10-13,15H,6-9,14H2,1-5H3,(H,29,30,31) | BBKHOVIZPXGPTM-UHFFFAOYSA-N | COC1=CC2=C(C=C1OC)C(NC1=CC(CN3CCN(CC3)C(=O)OC(C)(C)C)=C(F)C=C1Br)=NC=N2 | C26H31BrFN5O4 | null | null | tert-butyl 4-({4-bromo-5-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-fluorophenyl}methyl)piperazine-1-carboxylate | null | null | null |
InChI=1S/C18H21N7O5S/c1-11-7-6-8-13(25-18(26)24(2)22-23-25)12(11)10-29-17(28-4)20-19-16(31-5)14-9-15(27-3)21-30-14/h6-9H,10H2,1-5H3 | BBKKCGHPYHPKMO-UHFFFAOYSA-N | COC(OCC1=C(C=CC=C1C)N1N=NN(C)C1=O)=NN=C(SC)C1=CC(OC)=NO1 | C18H21N7O5S | null | null | 1-(2-{[methoxy({2-[(3-methoxy-1,2-oxazol-5-yl)(methylsulfanyl)methylidene]hydrazin-1-ylidene})methoxy]methyl}-3-methylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C20H16F3N3O4/c21-20(22,23)19(29-11-12-30-19)16-17(27)25(13-14-7-3-1-4-8-14)18(28)26(24-16)15-9-5-2-6-10-15/h1-10H,11-13H2 | BBKKJQNAQFKKSI-UHFFFAOYSA-N | FC(F)(F)C1(OCCO1)C1=NN(C(=O)N(CC2=CC=CC=C2)C1=O)C1=CC=CC=C1 | C20H16F3N3O4 | FC(F)(F)C1(OCCO1)C1=NN(C(=O)N(CC2=CC=CC=C2)C1=O)C1=CC=CC=C1 | null | 4-benzyl-2-phenyl-6-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione | null | null | null |
InChI=1S/C24H21BrCl2N4O3/c1-13(29-24(32)21-15(25)9-6-10-28-21)22(33-2)18-11-16(26)20(23(27)30-18)17-12-19(34-31-17)14-7-4-3-5-8-14/h3-11,13,19,22H,12H2,1-2H3,(H,29,32) | BBKQEKHSSFCDMD-UHFFFAOYSA-N | COC(C(C)NC(=O)C1=C(Br)C=CC=N1)C1=NC(Cl)=C(C2=NOC(C2)C2=CC=CC=C2)C(Cl)=C1 | C24H21BrCl2N4O3 | null | null | 3-bromo-N-{1-[4,6-dichloro-5-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)pyridin-2-yl]-1-methoxypropan-2-yl}pyridine-2-carboxamide | null | null | null |
InChI=1S/C27H30N6/c1-19(2)22-8-3-4-9-23(22)27-31-25-24(10-6-14-29-25)26(32-27)30-17-20-11-15-33(16-12-20)21-7-5-13-28-18-21/h3-10,13-14,18-20H,11-12,15-17H2,1-2H3,(H,29,30,31,32) | BBKRNVCVNAFGSJ-UHFFFAOYSA-N | CC(C)C1=C(C=CC=C1)C1=NC2=C(C=CC=N2)C(NCC2CCN(CC2)C2=CN=CC=C2)=N1 | C27H30N6 | CC(C)C1=C(C=CC=C1)C1=NC2=C(C=CC=N2)C(NCC2CCN(CC2)C2=CN=CC=C2)=N1 | null | 2-[2-(propan-2-yl)phenyl]-N-{[1-(pyridin-3-yl)piperidin-4-yl]methyl}pyrido[2,3-d]pyrimidin-4-amine | null | null | null |
InChI=1S/C32H49N9O10/c1-17(2)12-21(30(48)41-11-5-7-24(41)32(50)51)39-29(47)23-6-4-10-40(23)31(49)22(13-19-14-34-16-36-19)37-25(42)15-35-28(46)20(8-9-26(43)44)38-27(45)18(3)33/h14,16-18,20-24H,4-13,15,33H2,1-3H3,(H,34,36)(H,35,46)(H,37,42)(H,38,45)(H,39,47)(H,43,44)(H,50,51)/t18-,20-,21-,22-,23-,24-/m0/s1 | BBKSBYZJSTXCDZ-RTHQQOCOSA-N | CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CN=CN1)NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(O)=O | C32H49N9O10 | null | null | (2S)-1-[(2S)-2-{[(2S)-1-[(2S)-2-{2-[(2S)-2-[(2S)-2-aminopropanamido]-4-carboxybutanamido]acetamido}-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]formamido}-4-methylpentanoyl]pyrrolidine-2-carboxylic acid | null | null | null |
InChI=1S/C15H20F3N5O2/c1-22(2)12(24)11-6-5-10(19-11)9-4-3-7-23(8-9)14-20-13(25-21-14)15(16,17)18/h6,9-10,19H,3-5,7-8H2,1-2H3 | BBLBCEXSXJKTRX-UHFFFAOYSA-N | CN(C)C(=O)C1=CCC(N1)C1CCCN(C1)C1=NOC(=N1)C(F)(F)F | C15H20F3N5O2 | null | null | N,N-dimethyl-5-{1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]piperidin-3-yl}-4,5-dihydro-1H-pyrrole-2-carboxamide | null | null | null |
InChI=1S/C22H20ClN3O4/c23-16-4-6-17(7-5-16)30-21-14-24-20(13-25-21)26-19(8-9-22(26)28)15-2-1-3-18(12-15)29-11-10-27/h1-7,12-14,19,27H,8-11H2/t19-/m1/s1 | BBLGJEOBJWZYSK-LJQANCHMSA-N | C1CC(=O)N([C@H]1C2=CC(=CC=C2)OCCO)C3=CN=C(C=N3)OC4=CC=C(C=C4)Cl | C22H20ClN3O4 | C1CC(=O)N(C1C2=CC(=CC=C2)OCCO)C3=CN=C(C=N3)OC4=CC=C(C=C4)Cl | (5R)-1-[5-(4-chlorophenoxy)pyrazin-2-yl]-5-[3-(2-hydroxyethoxy)phenyl]pyrrolidin-2-one | (5R)-1-[5-(4-chlorophenoxy)pyrazin-2-yl]-5-[3-(2-hydroxyethoxy)phenyl]pyrrolidin-2-one | {"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002463","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0000128","CHEMONTID:0001099","CHEMONTID:0003031","CHEMONTID:0000067","CHEMONTID:0001030","CHEMONTID:0003886","CHEMONTID:0001664","CHEMONTID:0000090","CHEMONTID:0004144","CHEMONTID:0002452","CHEMONTID:000... | {"jp":2,"wo":2,"cn":1,"ep":1,"ca":2,"us":2} | null |
InChI=1S/C31H24FN5O/c32-21-14-16-23(17-15-21)37-26-12-7-13-27(38)29(26)28(24(18-33)31(37)34)25-19-36(22-10-5-2-6-11-22)35-30(25)20-8-3-1-4-9-20/h1-6,8-11,14-17,19,28H,7,12-13,34H2 | BBLHBQKWQMHPEF-UHFFFAOYSA-N | C1CC2=C(C(C(=C(N2C3=CC=C(C=C3)F)N)C#N)C4=CN(N=C4C5=CC=CC=C5)C6=CC=CC=C6)C(=O)C1 | C31H24FN5O | C1CC2=C(C(C(=C(N2C3=CC=C(C=C3)F)N)C#N)C4=CN(N=C4C5=CC=CC=C5)C6=CC=CC=C6)C(=O)C1 | 2-amino-4-(1,3-diphenylpyrazol-4-yl)-1-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile | 2-amino-4-(1,3-diphenyl-1H-pyrazol-4-yl)-1-(4-fluorophenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile | {"alternativeParents":["CHEMONTID:0002019","CHEMONTID:0001100","CHEMONTID:0000367","CHEMONTID:0004325","CHEMONTID:0001031","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0001168","CHEMONTID:0000362","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000244... | null | null |
InChI=1S/C39H49N7/c1-4-6-8-10-12-14-32-15-17-33(18-16-32)40-41-34-19-21-35(22-20-34)42-43-36-23-25-37(26-24-36)44-45-38-27-29-39(30-28-38)46(3)31-13-11-9-7-5-2/h15-30H,4-14,31H2,1-3H3/b41-40+,43-42+,45-44+ | BBLIDCYMXGRUOA-WAQXWUKASA-N | CCCCCCCN(C)C1=CC=C(C=C1)\N=N\C1=CC=C(C=C1)\N=N\C1=CC=C(C=C1)\N=N\C1=CC=C(CCCCCCC)C=C1 | C39H49N7 | CCCCCCCN(C)C1=CC=C(C=C1)N=NC1=CC=C(C=C1)N=NC1=CC=C(C=C1)N=NC1=CC=C(CCCCCCC)C=C1 | null | N-heptyl-4-[(E)-2-{4-[(E)-2-{4-[(E)-2-(4-heptylphenyl)diazen-1-yl]phenyl}diazen-1-yl]phenyl}diazen-1-yl]-N-methylaniline | null | null | null |
InChI=1S/C18H13ClFNO4/c1-24-18(23)17(22)15-12(19)5-3-7-14(15)25-11-8-10-4-2-6-13(20)16(10)21-9-11/h2-9,17,22H,1H3 | BBLIUVJFFPUXRU-UHFFFAOYSA-N | COC(=O)C(O)C1=C(OC2=CC3=C(N=C2)C(F)=CC=C3)C=CC=C1Cl | C18H13ClFNO4 | COC(=O)C(O)C1=C(OC2=CC3=C(N=C2)C(F)=CC=C3)C=CC=C1Cl | null | methyl 2-{2-chloro-6-[(8-fluoroquinolin-3-yl)oxy]phenyl}-2-hydroxyacetate | null | null | null |
InChI=1S/C19H21F3N4O5S2/c1-3-8-24-33(30,31)16-5-4-9-23-17(16)26-12-25(2)15-7-6-13(10-14(15)18(26)27)32(28,29)11-19(20,21)22/h4-7,9-10,24H,3,8,11-12H2,1-2H3 | BBLQGGQKPWFVET-UHFFFAOYSA-N | CCCN[S](=O)(=O)C1=C(N=CC=C1)N1CN(C)C2=CC=C(C=C2C1=O)[S](=O)(=O)CC(F)(F)F | C19H21F3N4O5S2 | null | null | 2-[1-methyl-4-oxo-6-(2,2,2-trifluoroethanesulfonyl)-1,2,3,4-tetrahydroquinazolin-3-yl]-N-propylpyridine-3-sulfonamide | null | null | null |
InChI=1S/C21H23N5O5/c27-21(17-4-2-1-3-5-17)22-13-15-6-8-16(9-7-15)14-23-24-19-11-10-18(25(28)29)12-20(19)26(30)31/h1-5,10-12,14-16,24H,6-9,13H2,(H,22,27) | BBLQSXIKZGVVKW-UHFFFAOYSA-N | O=C(NCC1CCC(CC1)C=NNC1=C(C=C(C=C1)[N](=O)=O)[N](=O)=O)C1=CC=CC=C1 | C21H23N5O5 | null | null | N-[(4-{[2-(2,4-dinitrophenyl)hydrazin-1-ylidene]methyl}cyclohexyl)methyl]benzamide | null | null | null |
InChI=1S/C17H15N/c1-11-6-9-16-15(10-11)14-8-7-12-4-2-3-5-13(12)17(14)18-16/h2-6,9-10,18H,7-8H2,1H3 | BBLUIJGITXYTSD-UHFFFAOYSA-N | CC1=CC2=C(C=C1)NC3=C2CCC4=CC=CC=C43 | C17H15N | CC1=CC2=C(C=C1)NC3=C2CCC4=CC=CC=C43 | 8-methyl-6,11-dihydro-5H-benzo[a]carbazole | 8-methyl-5H,6H,11H-benzo[a]carbazole | {"alternativeParents":["CHEMONTID:0000023","CHEMONTID:0004196","CHEMONTID:0000090","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000210","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteropolycyclic compounds","subclass... | null | null |
InChI=1S/C18H30O4/c1-7-21-15(19)17(3,4)13-11-9-10-12-14-18(5,6)16(20)22-8-2/h7-8H,1-2,9-14H2,3-6H3 | BBLVWWHHYIFKMM-UHFFFAOYSA-N | CC(C)(CCCCCCC(C)(C)C(=O)OC=C)C(=O)OC=C | C18H30O4 | null | null | 1,10-diethenyl 2,2,9,9-tetramethyldecanedioate | null | null | null |
InChI=1S/C23H21FIN5O2S/c1-5-14-11-15(20-21(25)26-22(24)33-20)9-10-19(14)32-12-17-16(13(2)3)7-6-8-18(17)30-23(31)29(4)27-28-30/h6-11H,2,5,12H2,1,3-4H3 | BBLXBOQYHBDQSL-UHFFFAOYSA-N | CCC1=C(OCC2=C(C=CC=C2C(C)=C)N2N=NN(C)C2=O)C=CC(=C1)C1=C(I)N=C(F)S1 | C23H21FIN5O2S | null | null | 1-(2-{[2-ethyl-4-(2-fluoro-4-iodo-1,3-thiazol-5-yl)phenoxy]methyl}-3-(prop-1-en-2-yl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C39H49N7O13/c1-21(49)33(46-35(54)27(41-32(52)18-40)16-23-7-11-25(50)12-8-23)38(57)42-28(15-22-5-3-2-4-6-22)34(53)44-31(20-48)37(56)45-30(19-47)36(55)43-29(39(58)59)17-24-9-13-26(51)14-10-24/h2-14,21,27-31,33,47-51H,15-20,40H2,1H3,(H,41,52)(H,42,57)(H,43,55)(H,44,53)(H,45,56)(H,46,54)(H,58,59)/t21-,27+,28+,29+,... | BBLXQVDLOIPSNF-JTZOSMMMSA-N | [H]NCC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O | C39H49N7O13 | null | null | (2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-(2-aminoacetamido)-3-(4-hydroxyphenyl)propanamido]-3-hydroxybutanamido]-3-phenylpropanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]-3-(4-hydroxyphenyl)propanoic acid | null | null | null |
InChI=1S/C22H25FN8O2/c1-6-15-8-7-9-18(31-22(32)29(5)26-27-31)17(15)13-33-21-11-20(23)30(25-21)19-10-16(28(3)4)12-24-14(19)2/h7-12H,6,13H2,1-5H3 | BBMGZELOKGANKZ-UHFFFAOYSA-N | CCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=NN(C(F)=C1)C1=C(C)N=CC(=C1)N(C)C | C22H25FN8O2 | CCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=NN(C(F)=C1)C1=C(C)N=CC(=C1)N(C)C | null | 1-{2-[({1-[5-(dimethylamino)-2-methylpyridin-3-yl]-5-fluoro-1H-pyrazol-3-yl}oxy)methyl]-3-ethylphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C16H16Cl2FN3/c1-4-5-9(2)6-11-14(16(18)22-21-15(11)17)12-8-20-13(19)7-10(12)3/h7-8H,2,4-6H2,1,3H3 | BBMHIJGGXHAEPI-UHFFFAOYSA-N | CCCC(=C)CC1=C(Cl)N=NC(Cl)=C1C1=CN=C(F)C=C1C | C16H16Cl2FN3 | null | null | 3,6-dichloro-4-(6-fluoro-4-methylpyridin-3-yl)-5-(2-methylidenepentyl)pyridazine | null | null | null |
InChI=1S/C16H26Br2OSi2/c1-16(2,3)21(7,8)19-12-9-10-14(15(17)18)11-13-20(4,5)6/h12H2,1-8H3 | BBMTUPURNLQJSO-UHFFFAOYSA-N | CC(C)(C)[Si](C)(C)OCC#CC(C#C[Si](C)(C)C)=C(Br)Br | C16H26Br2OSi2 | CC(C)(C)[Si](C)(C)OCC#CC(C#C[Si](C)(C)C)=C(Br)Br | null | tert-butyl({[4-(dibromomethylidene)-6-(trimethylsilyl)hexa-2,5-diyn-1-yl]oxy})dimethylsilane | null | null | null |
InChI=1S/C18H27N5O3.ClH/c1-13-6-4-5-7-15(13)25-11-14(24)10-20-18(2,3)12-26-17-9-8-16(21-19)22-23-17;/h4-9,14,20,24H,10-12,19H2,1-3H3,(H,21,22);1H | BBMUTONOVVYFHA-UHFFFAOYSA-N | CC1=CC=CC=C1OCC(CNC(C)(C)COC2=NN=C(C=C2)NN)O.Cl | C18H28ClN5O3 | CC1=CC=CC=C1OCC(CNC(C)(C)COC2=NN=C(C=C2)NN)O.Cl | 1-[[1-(6-hydrazinylpyridazin-3-yl)oxy-2-methylpropan-2-yl]amino]-3-(2-methylphenoxy)propan-2-ol;hydrochloride | 1-({1-[(6-hydrazinylidene-1,6-dihydropyridazin-3-yl)oxy]-2-methylpropan-2-yl}amino)-3-(2-methylphenoxy)propan-2-ol hydrochloride | null | {"ep":1,"us":1} | null |
InChI=1S/C15H12O5/c1-7-5-12(18)13(8(2)14(7)19)15(20)10-4-3-9(16)6-11(10)17/h3-6,16-17H,1-2H3 | BBNBCZPKWHPWNF-UHFFFAOYSA-N | CC1=CC(=O)C(C(=O)C2=C(O)C=C(O)C=C2)=C(C)C1=O | C15H12O5 | null | null | 2-(2,4-dihydroxybenzoyl)-3,5-dimethylcyclohexa-2,5-diene-1,4-dione | null | null | null |
InChI=1S/C19H16F2N4O/c1-11-8-24-19(25-9-11)26-17-13(12-2-3-12)5-7-23-16(17)14-4-6-22-10-15(14)18(20)21/h4-10,12,18H,2-3H2,1H3 | BBNCTGZMNORNIY-UHFFFAOYSA-N | CC1=CN=C(OC2=C(N=CC=C2C2CC2)C2=CC=NC=C2C(F)F)N=C1 | C19H16F2N4O | null | null | 4-cyclopropyl-3'-(difluoromethyl)-3-[(5-methylpyrimidin-2-yl)oxy]-2,4'-bipyridine | null | null | null |
InChI=1S/C20H17BrClN7O4S/c1-10(30)23-16-8-11(32-3)7-14(24-16)17-18(22)34-19(25-17)33-9-12-13(21)5-4-6-15(12)29-20(31)28(2)26-27-29/h4-8H,9H2,1-3H3,(H,23,24,30) | BBNCWRAJBXJDDG-UHFFFAOYSA-N | COC1=CC(NC(C)=O)=NC(=C1)C1=C(Cl)SC(OCC2=C(C=CC=C2Br)N2N=NN(C)C2=O)=N1 | C20H17BrClN7O4S | null | null | N-[6-(2-{[2-bromo-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}-5-chloro-1,3-thiazol-4-yl)-4-methoxypyridin-2-yl]acetamide | null | null | null |
InChI=1S/C17H12BrCl2FN2O2/c1-24-11-5-9(6-12(8-11)25-2)15-16(19)22-17(20)23(15)14-4-3-10(21)7-13(14)18/h3-8H,1-2H3 | BBNFEHWYWZMWIO-UHFFFAOYSA-N | COC1=CC(=CC(OC)=C1)C1=C(Cl)N=C(Cl)N1C1=C(Br)C=C(F)C=C1 | C17H12BrCl2FN2O2 | null | null | 1-(2-bromo-4-fluorophenyl)-2,4-dichloro-5-(3,5-dimethoxyphenyl)-1H-imidazole | null | null | null |
InChI=1S/C21H14F3N3O2/c1-11-3-4-13(7-16(11)15-6-5-14(22)8-17(15)23)20-26-27(21(28)29-20)19-12(2)9-25-10-18(19)24/h3-10H,1-2H3 | BBNGBHNHPVFOPC-UHFFFAOYSA-N | CC1=CN=CC(F)=C1N1N=C(OC1=O)C1=CC(=C(C)C=C1)C1=C(F)C=C(F)C=C1 | C21H14F3N3O2 | null | null | 5-{2',4'-difluoro-6-methyl-[1,1'-biphenyl]-3-yl}-3-(3-fluoro-5-methylpyridin-4-yl)-2,3-dihydro-1,3,4-oxadiazol-2-one | null | null | null |
InChI=1S/C15H15N3O2/c1-18-7-5-12(9-14(18)19)11-4-6-16-13(8-11)17-15(20)10-2-3-10/h4-10H,2-3H2,1H3,(H,16,17,20) | BBNGWLTUFDCZBU-UHFFFAOYSA-N | CN1C=CC(=CC1=O)C2=CC(=NC=C2)NC(=O)C3CC3 | C15H15N3O2 | CN1C=CC(=CC1=O)C2=CC(=NC=C2)NC(=O)C3CC3 | N-[4-(1-methyl-2-oxopyridin-4-yl)pyridin-2-yl]cyclopropanecarboxamide | N-{1'-methyl-2'-oxo-1',2'-dihydro-[4,4'-bipyridin]-2-yl}cyclopropanecarboxamide | null | null | null |
InChI=1S/C34H41N7O4S/c1-4-31(42)41-19-18-40(22-26(41)14-16-35)33-28-15-17-39(30-13-6-10-25-9-5-8-24(2)32(25)30)23-29(28)36-34(37-33)45-21-20-38(3)46(43,44)27-11-7-12-27/h4-6,8-10,13,26-27H,1,7,11-12,14-15,17-23H2,2-3H3/t26-/m0/s1 | BBNHDLXFCCBJLM-SANMLTNESA-N | CC1=C2C(=CC=C1)C=CC=C2N3CCC4=C(C3)N=C(N=C4N5CCN([C@H](C5)CC#N)C(=O)C=C)OCCN(C)S(=O)(=O)C6CCC6 | C34H41N7O4S | CC1=C2C(=CC=C1)C=CC=C2N3CCC4=C(C3)N=C(N=C4N5CCN(C(C5)CC#N)C(=O)C=C)OCCN(C)S(=O)(=O)C6CCC6 | N-[2-[[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethyl]-N-methylcyclobutanesulfonamide | N-[2-({4-[(3S)-3-(cyanomethyl)-4-(prop-2-enoyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl}oxy)ethyl]-N-methylcyclobutanesulfonamide | null | null | null |
InChI=1S/C18H28N2O8/c1-4-5-6-7-12(21)27-10-16(3,25)13(22)18-15(24)19-17(26,14(23)20-18)11(2)8-9-28-18/h13,22,25-26H,2,4-10H2,1,3H3,(H,19,24)(H,20,23) | BBNHXIXQZGXFOW-UHFFFAOYSA-N | CCCCCC(=O)OCC(C)(O)C(O)C12NC(=O)C(O)(NC1=O)C(=C)CCO2 | C18H28N2O8 | null | null | 2,3-dihydroxy-3-{6-hydroxy-5-methylidene-8,10-dioxo-2-oxa-7,9-diazabicyclo[4.2.2]decan-1-yl}-2-methylpropyl hexanoate | null | null | null |
InChI=1S/C80H108N16O20/c1-39(2)29-56(90-74(109)60(34-48-37-84-54-18-14-12-16-52(48)54)94-75(110)61(35-65(102)103)89-69(104)43(9)86-77(112)66(82)41(5)6)71(106)92-57(31-45-19-23-49(98)24-20-45)72(107)93-59(33-47-36-83-53-17-13-11-15-51(47)53)73(108)88-55(27-28-63(81)100)70(105)91-58(32-46-21-25-50(99)26-22-46)76(111)95-6... | BBNJVQIFCFWVRH-YCTLXFLHSA-N | CC(C)C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H](N)C(C)C)C(C)C)[C@@H](C)O)C(O)=O | C80H108N16O20 | null | null | (2S)-2-{2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]propanamido]-3-carboxypropanamido]-3-(1H-indol-3-yl)propanamido]-4-methylpentanamido]-3-(4-hydroxyphenyl)propanamido]-3-(1H-indol-3-yl)propanamido]-4-carbamoylbutanamido]-3-(4-hydroxyphenyl)prop... | null | null | null |
InChI=1S/C19H22O2/c1-18(2)14-8-7-11(21-4)10-13(14)15-12-6-5-9-19(18,3)16(15)17(12)20/h5,7-10,12,15-16H,6H2,1-4H3/t12-,15-,16+,19-/m1/s1 | BBNMSQKREXMTFD-XMFBSNGZSA-N | [H][C@]12CC=C[C@]3(C)[C@]([H])(C1=O)[C@@]2([H])C1=CC(OC)=CC=C1C3(C)C | C19H22O2 | [H]C12CC=CC3(C)C([H])(C1=O)C2([H])C1=CC(OC)=CC=C1C3(C)C | null | (1R,2S,10R,14R)-5-methoxy-9,9,10-trimethyltetracyclo[8.5.0.0²,¹⁴.0³,⁸]pentadeca-3,5,7,11-tetraen-15-one | null | null | null |
InChI=1S/C20H22ClN3O2.C4H8O.ClH/c1-3-7-19(25)23(2)18-13-24(26)20(14-8-5-4-6-9-14)16-12-15(21)10-11-17(16)22-18;1-2-3-4-5;/h4-6,8-12,19,25H,3,7,13H2,1-2H3;4H,2-3H2,1H3;1H | BBNOAIIFZOLIQQ-UHFFFAOYSA-N | Cl.CCCC=O.CCCC(O)N(C)C1=NC2=CC=C(Cl)C=C2C(C2=CC=CC=C2)=[N](=O)C1 | C24H31Cl2N3O3 | null | null | 7-chloro-2-[(1-hydroxybutyl)(methyl)amino]-5-phenyl-3H-1,4λ⁵-benzodiazepin-4-one butanal hydrochloride | null | null | null |
InChI=1S/C26H19F6N3O4S/c1-3-40(37,38)23-7-4-15(16-8-18(12-33-11-16)26(30,31)32)9-21(23)35-14-22(39-2)19(10-24(35)36)20-6-5-17(13-34-20)25(27,28)29/h4-14H,3H2,1-2H3 | BBNOSLMTGFUGSU-UHFFFAOYSA-N | CC[S](=O)(=O)C1=C(C=C(C=C1)C1=CN=CC(=C1)C(F)(F)F)N1C=C(OC)C(=CC1=O)C1=CC=C(C=N1)C(F)(F)F | C26H19F6N3O4S | null | null | 1'-[2-(ethanesulfonyl)-5-[5-(trifluoromethyl)pyridin-3-yl]phenyl]-5'-methoxy-5-(trifluoromethyl)-1',2'-dihydro-[2,4'-bipyridin]-2'-one | null | null | null |
InChI=1S/C25H26F2N6O5/c1-5-35-22(20-16-11-7-8-13-19(16)38-24(20)36-6-2)28-29-23(21(26)27)37-14-17-15(3)10-9-12-18(17)33-25(34)32(4)30-31-33/h7-13,21H,5-6,14H2,1-4H3 | BBNPAJBZPGKOQN-UHFFFAOYSA-N | CCOC(=NN=C(OCC1=C(C=CC=C1C)N1N=NN(C)C1=O)C(F)F)C1=C(OCC)OC2=CC=CC=C12 | C25H26F2N6O5 | null | null | [2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl N-[ethoxy(2-ethoxy-1-benzofuran-3-yl)methylidene]-2,2-difluoroethanehydrazonate | null | null | null |
InChI=1S/C12H15BrO4/c1-4-7-12(10(14)16-2,11(15)17-3)8-5-6-9-13/h4H,1,7-9H2,2-3H3 | BBNQUAZUWQAORR-UHFFFAOYSA-N | COC(=O)C(CC=C)(CC#CCBr)C(=O)OC | C12H15BrO4 | COC(=O)C(CC=C)(CC#CCBr)C(=O)OC | dimethyl 2-(4-bromobut-2-ynyl)-2-prop-2-enylpropanedioate | 1,3-dimethyl 2-(4-bromobut-2-yn-1-yl)-2-(prop-2-en-1-yl)propanedioate | {"alternativeParents":["CHEMONTID:0000346","CHEMONTID:0003416","CHEMONTID:0001515","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0001025"],"directParent":"CHEMONTID:0000324","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic acyclic compounds","subclass":"CHEMO... | null | null |
InChI=1S/C20H15ClFN3O3/c1-11-7-14(19-18(22)16(9-23)25(2)24-19)15(21)8-17(11)28-10-12-5-3-4-6-13(12)20(26)27/h3-8H,10H2,1-2H3,(H,26,27) | BBNVFLREVQEQGY-UHFFFAOYSA-N | CN1N=C(C(F)=C1C#N)C1=C(Cl)C=C(OCC2=C(C=CC=C2)C(O)=O)C(C)=C1 | C20H15ClFN3O3 | null | null | 2-{[5-chloro-4-(5-cyano-4-fluoro-1-methyl-1H-pyrazol-3-yl)-2-methylphenoxy]methyl}benzoic acid | null | null | null |
InChI=1S/C18H14BrFN6O2S/c19-12-4-6-13(7-5-12)25-9-8-17(22-25)28-10-14-15(26-18(27)21-23-24-26)2-1-3-16(14)29-11-20/h1-9H,10-11H2,(H,21,24,27) | BBNVLKIGSORBBU-UHFFFAOYSA-N | FCSC1=CC=CC(N2N=NNC2=O)=C1COC1=NN(C=C1)C1=CC=C(Br)C=C1 | C18H14BrFN6O2S | null | null | 1-[2-({[1-(4-bromophenyl)-1H-pyrazol-3-yl]oxy}methyl)-3-[(fluoromethyl)sulfanyl]phenyl]-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C21H28FN7O4/c1-5-17(19(15-10-11-15)25-33-13-22)23-24-20(31-6-2)32-12-16-14(3)8-7-9-18(16)29-21(30)28(4)26-27-29/h7-9,15H,5-6,10-13H2,1-4H3 | BBNYWOVQADNGKZ-UHFFFAOYSA-N | CCOC(OCC1=C(C=CC=C1C)N1N=NN(C)C1=O)=NN=C(CC)C(=NOCF)C1CC1 | C21H28FN7O4 | null | null | 1-(2-{[(4-cyclopropyl-5-ethyl-1-fluoro-2,9-dioxa-3,6,7-triazaundeca-3,5,7-trien-8-yl)oxy]methyl}-3-methylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C15H18BrN3O2/c1-11-6-8-18(9-7-11)10-14-15(17-21-19(14)20)12-2-4-13(16)5-3-12/h2-5,11H,6-10H2,1H3 | BBOANPFNCOJTMT-UHFFFAOYSA-N | CC1CCN(CC1)CC2=[N+](ON=C2C3=CC=C(C=C3)Br)[O-] | C15H18BrN3O2 | CC1CCN(Cc2c(-c3ccc(Br)cc3)no[n+]2[O-])CC1 | 4-(4-bromophenyl)-3-[(4-methylpiperidin-1-yl)methyl]-2-oxido-1,2,5-oxadiazol-2-ium | 4-(4-bromophenyl)-3-[(4-methylpiperidin-1-yl)methyl]-1,2λ⁵,5-oxadiazol-2-one | null | null | null |
InChI=1S/C17H18Cl3NO5/c1-10(2)8-13-15(26-16(22)24-9-17(18,19)20)25-14(21-13)11-4-6-12(23-3)7-5-11/h4-7,10H,8-9H2,1-3H3 | BBOBGRNWUILQEI-UHFFFAOYSA-N | COC1=CC=C(C=C1)C1=NC(CC(C)C)=C(OC(=O)OCC(Cl)(Cl)Cl)O1 | C17H18Cl3NO5 | null | null | 2-(4-methoxyphenyl)-4-(2-methylpropyl)-1,3-oxazol-5-yl 2,2,2-trichloroethyl carbonate | null | null | null |
InChI=1S/C26H31N7O2S/c1-7-18-15-19(32-25(36-9-3)27-24(8-2)28-32)13-14-23(18)35-16-21-20(17(4)5)11-10-12-22(21)33-26(34)31(6)29-30-33/h10-15H,4,7-9,16H2,1-3,5-6H3 | BBODPLPABPVOLG-UHFFFAOYSA-N | CCSC1=NC(CC)=NN1C1=CC(CC)=C(OCC2=C(C=CC=C2C(C)=C)N2N=NN(C)C2=O)C=C1 | C26H31N7O2S | null | null | 1-[2-({2-ethyl-4-[3-ethyl-5-(ethylsulfanyl)-1H-1,2,4-triazol-1-yl]phenoxy}methyl)-3-(prop-1-en-2-yl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C20H27N3O4/c1-20(2,3)27-19(24)23-11-9-16-15(14-23)6-5-7-17(16)25-12-13-26-18-8-10-21-22(18)4/h5-8,10H,9,11-14H2,1-4H3 | BBOGGAOLTRIVDO-UHFFFAOYSA-N | CN1N=CC=C1OCCOC1=C2CCN(CC2=CC=C1)C(=O)OC(C)(C)C | C20H27N3O4 | null | null | tert-butyl 5-{2-[(1-methyl-1H-pyrazol-5-yl)oxy]ethoxy}-1,2,3,4-tetrahydroisoquinoline-2-carboxylate | null | null | null |
InChI=1S/C22H20ClFN4O3S/c1-12-13(2)21(23)32-20(12)14-8-9-18(19(10-14)30-4)31-11-15-16(24)6-5-7-17(15)28-22(29)27(3)25-26-28/h5-10H,11H2,1-4H3 | BBOHGJJHOGNCEZ-UHFFFAOYSA-N | COC1=C(OCC2=C(C=CC=C2F)N2N=NN(C)C2=O)C=CC(=C1)C1=C(C)C(C)=C(Cl)S1 | C22H20ClFN4O3S | null | null | 1-(2-{[4-(5-chloro-3,4-dimethylthiophen-2-yl)-2-methoxyphenoxy]methyl}-3-fluorophenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C23H18ClF3N4O4S2/c1-2-36-22-20(28-17-7-3-13(24)12-30(17)22)16-6-8-18(31(21(16)33)14-4-5-14)29-10-9-15(11-19(29)32)37(34,35)23(25,26)27/h3,6-12,14H,2,4-5H2,1H3 | BBOIJMHHWOXAGJ-UHFFFAOYSA-N | CCSC1=C(N=C2C=CC(Cl)=CN12)C1=CC=C(N2C=CC(=CC2=O)[S](=O)(=O)C(F)(F)F)N(C2CC2)C1=O | C23H18ClF3N4O4S2 | CCSC1=C(N=C2C=CC(Cl)=CN12)C1=CC=C(N2C=CC(=CC2=O)S(=O)(=O)C(F)(F)F)N(C2CC2)C1=O | null | 5'-[6-chloro-3-(ethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]-1'-cyclopropyl-4-trifluoromethanesulfonyl-1'H,2H,6'H-[1,2'-bipyridine]-2,6'-dione | null | null | null |
InChI=1S/C13H12NS.2C11H9N2.Ir/c1-10-6-7-12(9-11(10)2)15-13-5-3-4-8-14-13;2*1-9-5-2-3-6-10(9)11-7-4-8-12-13-11;/h3-6,8-9H,1-2H3;2*2-5,7-8H,1H3;/q3*-1;+3 | BBONDIAVGCBEQN-UHFFFAOYSA-N | CC1=C2C3=CC=CN=[N]3[Ir+3]345([C-]2=CC=C1)[C-]1=CC=CC(C)=C1C1=CC=CN=[N]31.CC1=C(C)C=[C-]4C(SC2=CC=CC=[N]52)=C1 |c:1,5,7,12,14,19,22,27,33,43,48,t:3,17,25,29,36,41,45,(1.33,11.43,;1.33,10.09,;2.66,9.31,;4,10.07,;3.99,11.62,;5.31,12.4,;6.64,11.64,;6.66,10.09,;5.34,9.3,;5.34,6.2,;2.66,7.78,;1.33,7,;,7.77,;,9.32,;5.34,3.1,;... | C35H30IrN5S | null | null | null | null | null | null |
InChI=1S/C34H18N8S4/c35-19-23(29-37-25-15-7-9-17-27(25)43-29)33-41(21-11-3-1-4-12-21)39-31(45-33)32-40-42(22-13-5-2-6-14-22)34(46-32)24(20-36)30-38-26-16-8-10-18-28(26)44-30/h1-18H | BBOQLHUPNNDAEM-UHFFFAOYSA-N | N#CC(C1=NC2=CC=CC=C2S1)=C1SC(=NN1C1=CC=CC=C1)C1=NN(C(S1)=C(C#N)C1=NC2=CC=CC=C2S1)C1=CC=CC=C1 | C34H18N8S4 | null | null | 2-(1,3-benzothiazol-2-yl)-2-(5-{5-[(1,3-benzothiazol-2-yl)(cyano)methylidene]-4-phenyl-4,5-dihydro-1,3,4-thiadiazol-2-yl}-3-phenyl-2,3-dihydro-1,3,4-thiadiazol-2-ylidene)acetonitrile | null | null | null |
InChI=1S/C18H18O2/c1-3-15-16-9-8-14(20)10-17(16)11(2)18(15)12-4-6-13(19)7-5-12/h4-11,19-20H,3H2,1-2H3/t11-/m0/s1 | BBOUFHMHCBZYJJ-NSHDSACASA-N | CCC1=C([C@H](C2=C1C=CC(=C2)O)C)C3=CC=C(C=C3)O | C18H18O2 | CCC1=C(C(C2=C1C=CC(=C2)O)C)C3=CC=C(C=C3)O | (3S)-1-ethyl-2-(4-hydroxyphenyl)-3-methyl-3H-inden-5-ol | (1S)-3-ethyl-2-(4-hydroxyphenyl)-1-methyl-1H-inden-6-ol | {"alternativeParents":["CHEMONTID:0004646","CHEMONTID:0002279","CHEMONTID:0000323","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000021","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homopolycyclic compounds","substituents":["Indene","1-hydroxy-2-unsubstituted benzenoid","Phenol"... | null | null |
InChI=1S/C20H20Cl2F3N3O3/c21-11-5-4-6-12(22)15(11)16-17(31-19(30)27-7-2-1-3-8-27)13-9-26-14(20(23,24)25)10-28(13)18(16)29/h4-6,13-14,26H,1-3,7-10H2 | BBOVHRLCIIUOOD-UHFFFAOYSA-N | FC(F)(F)C1CN2C(CN1)C(OC(=O)N1CCCCC1)=C(C2=O)C1=C(Cl)C=CC=C1Cl | C20H20Cl2F3N3O3 | FC(F)(F)C1CN2C(CN1)C(OC(=O)N1CCCCC1)=C(C2=O)C1=C(Cl)C=CC=C1Cl | null | 7-(2,6-dichlorophenyl)-6-oxo-3-(trifluoromethyl)-1H,2H,3H,4H,6H,8aH-pyrrolo[1,2-a]pyrazin-8-yl piperidine-1-carboxylate | null | null | null |
InChI=1S/C22H16FNOS/c1-15-6-8-16(9-7-15)21-22(20-5-3-2-4-17(20)14-24-21)26(25)19-12-10-18(23)11-13-19/h2-14H,1H3 | BBOXFQZVSJSYSK-UHFFFAOYSA-N | CC1=CC=C(C=C1)C1=C(C2=C(C=CC=C2)C=N1)[S](=O)C1=CC=C(F)C=C1 | C22H16FNOS | CC1=CC=C(C=C1)C1=C(C2=C(C=CC=C2)C=N1)S(=O)C1=CC=C(F)C=C1 | null | 4-(4-fluorobenzenesulfinyl)-3-(4-methylphenyl)isoquinoline | null | null | null |
InChI=1S/C34H39NO4.C7H17NO5/c1-5-6-7-8-9-25-10-12-26(13-11-25)14-15-27-16-19-29(20-17-27)35(32(37)23-34(2,3)4)24-28-18-21-30(33(38)39)31(36)22-28;1-8-2-4(10)6(12)7(13)5(11)3-9/h10-13,16-22,36H,5-9,23-24H2,1-4H3,(H,38,39);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1 | BBOYKZIZPOTDDK-WZTVWXICSA-N | CCCCCCC1=CC=C(C=C1)C#CC2=CC=C(C=C2)N(CC3=CC(=C(C=C3)C(=O)O)[O-])C(=O)CC(C)(C)C.C[NH2+]C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O | C41H56N2O9 | CCCCCCC1=CC=C(C=C1)C#CC2=CC=C(C=C2)N(CC3=CC(=C(C=C3)C(=O)O)[O-])C(=O)CC(C)(C)C.C[NH2+]CC(C(C(C(CO)O)O)O)O | 2-carboxy-5-[[N-(3,3-dimethylbutanoyl)-4-[2-(4-hexylphenyl)ethynyl]anilino]methyl]phenolate;methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]azanium | (2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol; 4-[(N-{4-[2-(4-hexylphenyl)ethynyl]phenyl}-3,3-dimethylbutanamido)methyl]-2-hydroxybenzoic acid | {"alternativeParents":["CHEMONTID:0002514","CHEMONTID:0000285","CHEMONTID:0002565","CHEMONTID:0000321","CHEMONTID:0004646","CHEMONTID:0004647","CHEMONTID:0003889","CHEMONTID:0001664","CHEMONTID:0001852","CHEMONTID:0001661","CHEMONTID:0001897","CHEMONTID:0002286","CHEMONTID:0002228","CHEMONTID:0001205","CHEMONTID:000415... | null | null |
InChI=1S/C14H14Cl2FN3O3S/c1-22-4-5-23-20(7-8-2-3-9(17)6-10(8)15)13(21)11-12(16)19-14(18)24-11/h2-3,6H,4-5,7H2,1H3,(H2,18,19) | BBOYNPUBFMHQGC-UHFFFAOYSA-N | COCCON(CC1=C(Cl)C=C(F)C=C1)C(=O)C1=C(Cl)N=C(N)S1 | C14H14Cl2FN3O3S | COCCON(CC1=C(Cl)C=C(F)C=C1)C(=O)C1=C(Cl)N=C(N)S1 | null | 2-amino-4-chloro-N-[(2-chloro-4-fluorophenyl)methyl]-N-(2-methoxyethoxy)-1,3-thiazole-5-carboxamide | null | null | null |
InChI=1S/C21H29N5O3/c1-6-26-9-7-8-14(26)13-22-20(29-19(27)12-21(2,3)4)15-10-16-17(24-25-23-16)11-18(15)28-5/h6,10-11,14H,1,7-9,12-13H2,2-5H3,(H,23,24,25) | BBPABEYIQQVHFO-UHFFFAOYSA-N | COC1=C(C=C2NN=NC2=C1)C(OC(=O)CC(C)(C)C)=NCC1CCCN1C=C | C21H29N5O3 | null | null | {[(1-ethenylpyrrolidin-2-yl)methyl]imino}(5-methoxy-1H-1,2,3-benzotriazol-6-yl)methyl 3,3-dimethylbutanoate | null | null | null |
InChI=1S/C19H37N2.C16H35O4P/c1-5-9-11-18(7-3)15-20-13-14-21(17-20)16-19(8-4)12-10-6-2;1-5-9-11-15(7-3)13-19-21(17,18)20-14-16(8-4)12-10-6-2/h13-14,17-19H,5-12,15-16H2,1-4H3;15-16H,5-14H2,1-4H3,(H,17,18)/q+1;/p-1 | BBPAXKZPGOKMLN-UHFFFAOYSA-M | CCCCC(CC)CO[P]([O-])(=O)OCC(CC)CCCC.CCCCC(CC)CN1C=C[N+](CC(CC)CCCC)=C1 | C35H71N2O4P | null | null | 1,3-bis(2-ethylhexyl)-1H-imidazol-3-ium bis(2-ethylhexyl) phosphate | null | null | null |
InChI=1S/C22H21ClF2N2O4S/c1-3-32-5-4-31-20(28)9-16(13-6-14(23)8-15(24)7-13)17(10-26)18-11-27-12-19(21(18)25)22(29)30-2/h6-8,11-12,16-17H,3-5,9H2,1-2H3/t16-,17-/m1/s1 | BBPBRMRCEOGMMB-RXQGYGPJSA-N | CCSCCOC(=O)C[C@@H]([C@@H](C#N)C1=CN=CC(C(=O)OC)=C1F)C1=CC(Cl)=CC(F)=C1 | C22H21ClF2N2O4S | null | null | methyl 5-[(1R,2S)-2-(3-chloro-5-fluorophenyl)-1-cyano-4-[2-(ethylsulfanyl)ethoxy]-4-oxobutyl]-4-fluoropyridine-3-carboxylate | null | null | null |
InChI=1S/C23H22N4O6S/c1-14-11-15(2)25-23(24-14)27-34(31,32)19-9-7-17(8-10-19)26-22(30)21(29)13-20(28)16-5-4-6-18(12-16)33-3/h4-12H,13H2,1-3H3,(H,26,30)(H,24,25,27) | BBPHKWIGTLNXCZ-UHFFFAOYSA-N | COC1=CC=CC(=C1)C(=O)CC(=O)C(=O)NC1=CC=C(C=C1)[S](=O)(=O)NC1=NC(C)=CC(C)=N1 | C23H22N4O6S | null | null | N-{4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl}-4-(3-methoxyphenyl)-2,4-dioxobutanamide | null | null | null |
InChI=1S/C17H10BrF5N6OS/c1-31-15-13(26-12-3-2-10(18)8-29(12)15)28(5-4-24)14(30)11-6-9(7-25-27-11)16(19,20)17(21,22)23/h2-3,6-8H,5H2,1H3 | BBQAJUXZNQPMFT-UHFFFAOYSA-N | CSC1=C(N=C2C=CC(Br)=CN12)N(CC#N)C(=O)C1=CC(=CN=N1)C(F)(F)C(F)(F)F | C17H10BrF5N6OS | null | null | N-[6-bromo-3-(methylsulfanyl)imidazo[1,2-a]pyridin-2-yl]-N-(cyanomethyl)-5-(1,1,2,2,2-pentafluoroethyl)pyridazine-3-carboxamide | null | null | null |
InChI=1S/C21H25NO5/c1-20(2)12-21(11-17(26-5)14(23)10-18(21)27-6)19(22-20)13-7-8-15(24-3)16(9-13)25-4/h7-11H,12H2,1-6H3 | BBQCIAUDCSDTCW-UHFFFAOYSA-N | COC1=CC2(CC(C)(C)N=C2C2=CC(OC)=C(OC)C=C2)C(OC)=CC1=O | C21H25NO5 | null | null | 1-(3,4-dimethoxyphenyl)-6,9-dimethoxy-3,3-dimethyl-2-azaspiro[4.5]deca-1,6,9-trien-8-one | null | null | null |
InChI=1S/C16H18F3NO3/c1-3-23-14-9-4-11(15(21)16(17,18)19)10-20(14)12-5-7-13(22-2)8-6-12/h5-8,10,14H,3-4,9H2,1-2H3 | BBQCJNWXVFRXPL-UHFFFAOYSA-N | CCOC1CCC(=CN1C2=CC=C(C=C2)OC)C(=O)C(F)(F)F | C16H18F3NO3 | CCOC1CCC(=CN1C2=CC=C(C=C2)OC)C(=O)C(F)(F)F | 1-[2-ethoxy-1-(4-methoxyphenyl)-3,4-dihydro-2H-pyridin-5-yl]-2,2,2-trifluoroethanone | 1-[6-ethoxy-1-(4-methoxyphenyl)-1,4,5,6-tetrahydropyridin-3-yl]-2,2,2-trifluoroethan-1-one | {"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000138","CHEMONTID:0001934","CHEMONTID:0000128","CHEMONTID:0003890","CHEMONTID:0004808","CHEMONTID:0002452","CHEMONTID:0004139","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001027"],"directParent":"CHEMONTID:0003999","... | null | null |
InChI=1S/C9H14O/c1-8(10)6-7-9-4-2-3-5-9/h2-3,9H,4-7H2,1H3 | BBQCLWDWTAAFPA-UHFFFAOYSA-N | CC(=O)CCC1CC=CC1 | C9H14O | CC(=O)CCC1CC=CC1 | 4-cyclopent-3-en-1-ylbutan-2-one | 4-(cyclopent-3-en-1-yl)butan-2-one | {"alternativeParents":["CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000118","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic homomonocyclic compounds","subclass":"CHEMONTID:0001831","substituents":["Ketone","Organic oxide","Hydrocarbon derivative","Aliphatic ho... | {"gb":2} | null |
InChI=1S/C32H44N2O4/c1-2-10-26-18-19-33-23-28(26)27-14-12-25(13-15-27)24-38-30-17-16-29(34-20-7-3-4-8-21-34)32(30)37-22-9-5-6-11-31(35)36/h5,9,12-15,18-19,23,29-30,32H,2-4,6-8,10-11,16-17,20-22,24H2,1H3,(H,35,36)/b9-5-/t29-,30+,32+/m1/s1 | BBQILAZFNVDEMU-IBDJPDLQSA-N | CCCC1=CC=NC=C1C1=CC=C(CO[C@H]2CC[C@H]([C@@H]2OC\C=C/CCC(O)=O)N2CCCCCC2)C=C1 | C32H44N2O4 | CCCC1=CC=NC=C1C1=CC=C(COC2CCC(C2OCC=CCCC(O)=O)N2CCCCCC2)C=C1 | null | (4Z)-6-{[(1S,2R,5S)-2-(azepan-1-yl)-5-{[4-(4-propylpyridin-3-yl)phenyl]methoxy}cyclopentyl]oxy}hex-4-enoic acid | null | null | null |
InChI=1S/C46H80N14O14/c1-9-24(7)34(47)42(70)55-30(17-26-18-50-21-52-26)39(67)57-31(19-61)40(68)58-32(20-62)41(69)59-35(23(5)6)43(71)53-27(13-14-33(63)64)37(65)60-36(25(8)10-2)44(72)56-29(16-22(3)4)38(66)54-28(45(73)74)12-11-15-51-46(48)49/h18,21-25,27-32,34-36,61-62H,9-17,19-20,47H2,1-8H3,(H,50,52)(H,53,71)(H,54,66)(H,... | BBQKVCZEUMEGHE-PDOLDRPASA-N | CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O | C46H80N14O14 | null | null | (2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-amino-3-methylpentanamido]-3-(1H-imidazol-5-yl)propanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]-3-methylbutanamido]-4-carboxybutanamido]-3-methylpentanamido]-4-methylpentanamido]-5-carbamimidamidopentanoic acid | null | null | null |
InChI=1S/C23H27N4O5P/c1-3-4-9-20-26-21-22(17-7-5-6-8-18(17)25-23(21)24)27(20)13-16-10-11-19(15(2)12-16)31-14-32-33(28,29)30/h5-8,10-12H,3-4,9,13-14H2,1-2H3,(H2,24,25)(H2,28,29,30) | BBQOZZHKOZPAFO-UHFFFAOYSA-N | CCCCC1=NC2=C(N1CC3=CC(=C(C=C3)OCOP(=O)(O)O)C)C4=CC=CC=C4N=C2N | C23H27N4O5P | CCCCC1=NC2=C(N1CC3=CC(=C(C=C3)OCOP(=O)(O)O)C)C4=CC=CC=C4N=C2N | [4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]-2-methylphenoxy]methyl dihydrogen phosphate | {[4-({4-amino-2-butyl-1H-imidazo[4,5-c]quinolin-1-yl}methyl)-2-methylphenoxy]methoxy}phosphonic acid | null | null | null |
InChI=1S/C18H22N2O2S/c1-3-22-17-10-8-16(9-11-17)20-18(23)19-15-6-4-14(5-7-15)12-13-21-2/h4-11H,3,12-13H2,1-2H3,(H2,19,20,23) | BBQQWUQPOAOFFF-UHFFFAOYSA-N | CCOC1=CC=C(NC(=S)NC2=CC=C(CCOC)C=C2)C=C1 | C18H22N2O2S | null | null | 3-(4-ethoxyphenyl)-1-[4-(2-methoxyethyl)phenyl]thiourea | null | null | null |
InChI=1S/C30H25ClF3N5O2S/c1-17-14-35-27(42-17)18-6-7-22(25(31)13-18)23-12-20-15-36-29(37-21-8-10-41-11-9-21)38-26(20)39(28(23)40)16-19-4-2-3-5-24(19)30(32,33)34/h2-7,12-15,21H,8-11,16H2,1H3,(H,36,37,38) | BBQRDGCXQCULGA-UHFFFAOYSA-N | CC1=CN=C(S1)C2=CC(=C(C=C2)C3=CC4=CN=C(N=C4N(C3=O)CC5=CC=CC=C5C(F)(F)F)NC6CCOCC6)Cl | C30H25ClF3N5O2S | CC1=CN=C(S1)C2=CC(=C(C=C2)C3=CC4=CN=C(N=C4N(C3=O)CC5=CC=CC=C5C(F)(F)F)NC6CCOCC6)Cl | 6-[2-chloro-4-(5-methyl-1,3-thiazol-2-yl)phenyl]-2-(oxan-4-ylamino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one | 6-[2-chloro-4-(5-methyl-1,3-thiazol-2-yl)phenyl]-2-[(oxan-4-yl)amino]-8-{[2-(trifluoromethyl)phenyl]methyl}-7H,8H-pyrido[2,3-d]pyrimidin-7-one | {"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004551","CHEMONTID:0004417","CHEMONTID:0001160","CHEMONTID:0002635","CHEMONTID:0001262","CHEMONTID:0001099","CHEMONTID:0002012","CHEMONTID:0001030","CHEMONTID:0004144","CHEMONTID:0000160","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0001167","CHEMONTID:000... | {"wo":2,"us":2} | null |
InChI=1S/C19H16ClF2NO2/c1-12(24)25-8-7-16(13-3-2-4-15(21)9-13)17(11-23)14-5-6-19(22)18(20)10-14/h2-6,9-10,16-17H,7-8H2,1H3/t16-,17+/m1/s1 | BBQTUTJSUQGHCD-LQKAMQBPSA-N | CC(=O)OCC[C@@H]([C@@H](C#N)C1=CC(Cl)=C(F)C=C1)C1=CC(F)=CC=C1 | C19H16ClF2NO2 | null | null | (3S,4R)-4-(3-chloro-4-fluorophenyl)-4-cyano-3-(3-fluorophenyl)butyl acetate | null | null | null |
InChI=1S/C20H19IN2O4/c1-2-20(24)27-11-10-18(14-6-8-17(9-7-14)23(25)26)19(13-22)15-4-3-5-16(21)12-15/h3-9,12,18-19H,2,10-11H2,1H3/t18-,19+/m1/s1 | BBQWYFNQNKJOEB-MOPGFXCFSA-N | CCC(=O)OCC[C@@H]([C@@H](C#N)C1=CC(I)=CC=C1)C1=CC=C(C=C1)[N](=O)=O | C20H19IN2O4 | null | null | (3S,4R)-4-cyano-4-(3-iodophenyl)-3-(4-nitrophenyl)butyl propanoate | null | null | null |
InChI=1S/C21H17ClF3NO5/c1-28-11-17(20(27)29-2)16-7-15-12(9-26-19(15)8-18(16)22)10-30-13-4-3-5-14(6-13)31-21(23,24)25/h3-9,11,26H,10H2,1-2H3 | BBQXSKXBPBGVBL-UHFFFAOYSA-N | COC=C(C(=O)OC)C1=C(Cl)C=C2NC=C(COC3=CC(OC(F)(F)F)=CC=C3)C2=C1 | C21H17ClF3NO5 | null | null | methyl 2-(6-chloro-3-{[3-(trifluoromethoxy)phenoxy]methyl}-1H-indol-5-yl)-3-methoxyprop-2-enoate | null | null | null |
InChI=1S/C22H24F2N4O3/c1-4-28(18-7-8-19(23)20(24)13-18)14-25-17-6-5-15(2)16(11-17)12-21(26-29-3)22-27-31-10-9-30-22/h5-8,11,13-14H,4,9-10,12H2,1-3H3/b25-14?,26-21+ | BBQYAOSZBIQKJL-XIIMVQOVSA-N | CCN(C=NC1=CC=C(C)C(C\C(=N/OC)C2=NOCCO2)=C1)C1=CC(F)=C(F)C=C1 | C22H24F2N4O3 | null | null | N-(3,4-difluorophenyl)-N'-{3-[(2E)-2-(5,6-dihydro-1,4,2-dioxazin-3-yl)-2-(methoxyimino)ethyl]-4-methylphenyl}-N-ethylmethanimidamide | null | null | null |
InChI=1S/C13H15N3O2/c1-8(2)11-7-10(15-16(11)3)12-9(13(17)18)5-4-6-14-12/h4-8H,1-3H3,(H,17,18) | BBRABEXBNZCHFE-UHFFFAOYSA-N | CC(C)C1=CC(=NN1C)C1=C(C=CC=N1)C(O)=O | C13H15N3O2 | null | null | 2-[1-methyl-5-(propan-2-yl)-1H-pyrazol-3-yl]pyridine-3-carboxylic acid | null | null | null |
InChI=1S/C22H19F4N3O5/c1-22(4-5-22)11-33-19(30)8-14(15-7-13(23)2-3-17(15)24)16(9-27)12-6-18(29(31)32)20(28-10-12)34-21(25)26/h2-3,6-7,10,14,16,21H,4-5,8,11H2,1H3/t14-,16-/m0/s1 | BBRBGFVORBARJK-HOCLYGCPSA-N | CC1(COC(=O)C[C@H]([C@@H](C#N)C2=CN=C(OC(F)F)C(=C2)[N](=O)=O)C2=C(F)C=CC(F)=C2)CC1 | C22H19F4N3O5 | null | null | (1-methylcyclopropyl)methyl (3R,4R)-4-cyano-4-[6-(difluoromethoxy)-5-nitropyridin-3-yl]-3-(2,5-difluorophenyl)butanoate | null | null | null |
InChI=1S/C27H26ClF3N2O2/c1-26(2)24(34)23(25(35)27(26,3)4)22(33-5)12-16(14-7-9-19(29)21(31)11-14)17(13-32)15-6-8-18(28)20(30)10-15/h6-11,16-17,34H,12H2,1-5H3 | BBRDXGLSOPSDHN-UHFFFAOYSA-N | CN=C(CC(C(C#N)C1=CC(F)=C(Cl)C=C1)C1=CC(F)=C(F)C=C1)C1=C(O)C(C)(C)C(C)(C)C1=O | C27H26ClF3N2O2 | null | null | 2-(4-chloro-3-fluorophenyl)-3-(3,4-difluorophenyl)-5-(2-hydroxy-3,3,4,4-tetramethyl-5-oxocyclopent-1-en-1-yl)-5-(methylimino)pentanenitrile | null | null | null |
InChI=1S/C15H13ClNO2S.C5H5.Fe/c1-3-10-17(20(2,18)19)15-11-13(16)8-9-14(15)12-6-4-5-7-12;1-2-4-5-3-1;/h1,4-9,11H,10H2,2H3;1-5H;/q2*-1;+2 | BBRJFSPJRAYCQT-UHFFFAOYSA-N | [Fe++]123456789[CH-]%10[CH]1=[CH]2[CH]3=[CH]4%10.[S](N(C1=C([C-]52[CH]6=[CH]7[CH]8=[CH]92)C=CC(Cl)=C1)CC#C)(=O)(=O)C | C20H18ClFeNO2S | null | null | 6'-{4-chloro-2-[N-(prop-2-yn-1-yl)methanesulfonamido]phenyl}-1-ferra-1,1'-spirobi[pentacyclo[2.2.0.0¹,³.0¹,⁵.0²,⁶]hexane]-2,2',4,4'-tetraene-1,1-bis(ylium)-6,6'-diuide | null | null | null |
InChI=1S/C18H22Cl2FN3O3/c1-5-18(4,10(2)3)14-13(16(19)23-24-17(14)20)15-12(21)6-11(7-22-15)27-9-26-8-25/h6-7,10,25H,5,8-9H2,1-4H3 | BBRJGOFPPVNBTL-UHFFFAOYSA-N | CCC(C)(C(C)C)C1=C(Cl)N=NC(Cl)=C1C1=C(F)C=C(OCOCO)C=N1 | C18H22Cl2FN3O3 | null | null | [({6-[3,6-dichloro-5-(2,3-dimethylpentan-3-yl)pyridazin-4-yl]-5-fluoropyridin-3-yl}oxy)methoxy]methanol | null | null | null |
InChI=1S/C20H13ClF5N5O3/c1-9-6-10(18-27-16(17(21)34-18)20(24,25)26)13(23)7-15(9)33-8-11-12(22)4-3-5-14(11)31-19(32)30(2)28-29-31/h3-7H,8H2,1-2H3 | BBRJZGSYGSKECC-UHFFFAOYSA-N | CN1N=NN(C1=O)C1=C(COC2=C(C)C=C(C3=NC(=C(Cl)O3)C(F)(F)F)C(F)=C2)C(F)=CC=C1 | C20H13ClF5N5O3 | null | null | 1-[2-({4-[5-chloro-4-(trifluoromethyl)-1,3-oxazol-2-yl]-5-fluoro-2-methylphenoxy}methyl)-3-fluorophenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C16H25NO3.ClH/c1-4-18-15-7-5-6-8-16(15)20-12-14-11-17(13(2)3)9-10-19-14;/h5-8,13-14H,4,9-12H2,1-3H3;1H/t14-;/m1./s1 | BBRKTHICUBSGCD-PFEQFJNWSA-N | Cl.CCOC1=C(OC[C@H]2CN(CCO2)C(C)C)C=CC=C1 | C16H26ClNO3 | null | null | (2R)-2-[(2-ethoxyphenoxy)methyl]-4-(propan-2-yl)morpholine hydrochloride | null | null | null |
InChI=1S/C22H30O4S/c1-5-14-8-6-9-18(26-4)20(14)21-16(23)12-15(13-17(21)24)22(2,3)19-10-7-11-27(19)25/h6,8-9,15,19,23H,5,7,10-13H2,1-4H3 | BBRLJVNOKAVZKQ-UHFFFAOYSA-N | CCC1=C(C(OC)=CC=C1)C1=C(O)CC(CC1=O)C(C)(C)C1CCC[S]1=O | C22H30O4S | null | null | 2-{2-[4-(2-ethyl-6-methoxyphenyl)-3-hydroxy-5-oxocyclohex-3-en-1-yl]propan-2-yl}-1λ⁴-thiolan-1-one | null | null | null |
InChI=1S/C21H19FN4O5/c1-25(2)23-21(30)17-19(28)18(27)16(12-26(17)14-6-4-3-5-7-14)20(29)24-31-15-10-8-13(22)9-11-15/h3-12,28H,1-2H3,(H,23,30)(H,24,29) | BBRLOMSSASOERZ-UHFFFAOYSA-N | CN(C)NC(=O)C1=C(O)C(=O)C(=CN1C1=CC=CC=C1)C(=O)NOC1=CC=C(F)C=C1 | C21H19FN4O5 | null | null | 6-(N',N'-dimethylhydrazinecarbonyl)-N-(4-fluorophenoxy)-5-hydroxy-4-oxo-1-phenyl-1,4-dihydropyridine-3-carboxamide | null | null | null |
InChI=1S/C16H16F4N4O4/c1-10(23-28-15(25)26-8-4-2-3-7-17)11-5-6-12(21-9-11)13-22-14(27-24-13)16(18,19)20/h5-6,9H,2-4,7-8H2,1H3 | BBRRGCDZHFUUAI-UHFFFAOYSA-N | CC(=NOC(=O)OCCCCCF)C1=CC=C(N=C1)C1=NOC(=N1)C(F)(F)F | C16H16F4N4O4 | null | null | 5-fluoropentyl (1-{6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridin-3-yl}ethylidene)amino carbonate | null | null | null |
InChI=1S/C45H73N11O16/c1-23(2)19-31(42(68)50-24(3)45(71)72)54-41(67)30(15-16-35(60)61)52-44(70)37(25(4)57)56-34(59)22-49-39(65)33(21-36(62)63)55-40(66)29(10-6-8-18-47)51-43(69)32(20-26-11-13-27(58)14-12-26)53-38(64)28(48)9-5-7-17-46/h11-14,23-25,28-33,37,57-58H,5-10,15-22,46-48H2,1-4H3,(H,49,65)(H,50,68)(H,51,69)(H,52,... | BBRSLPOCRHRGEX-KGUJKVNHSA-N | CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(=O)N[C@@H](C)C(O)=O | C45H73N11O16 | null | null | (4S)-4-[(2S,3R)-2-{2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2,6-diaminohexanamido]-3-(4-hydroxyphenyl)propanamido]hexanamido]-3-carboxypropanamido]acetamido}-3-hydroxybutanamido]-4-{[(1S)-1-{[(1S)-1-carboxyethyl]carbamoyl}-3-methylbutyl]carbamoyl}butanoic acid | null | null | null |
InChI=1S/C57H36F6N2/c58-55(59,57(62,63)56(60,61)44-30-24-38(25-31-44)42-26-32-49-47-18-7-9-20-51(47)65(54(49)36-42)46-16-5-2-6-17-46)43-28-22-37(23-29-43)39-12-11-13-40(34-39)41-27-33-53-50(35-41)48-19-8-10-21-52(48)64(53)45-14-3-1-4-15-45/h1-36H | BBRUQEAJAOEMKU-UHFFFAOYSA-N | FC(F)(C1=CC=C(C=C1)C1=CC=C2C(=C1)N(C1=CC=CC=C21)C1=CC=CC=C1)C(F)(F)C(F)(F)C1=CC=C(C=C1)C1=CC(=CC=C1)C1=CC=C2N(C3=CC=CC=C3C2=C1)C1=CC=CC=C1 | C57H36F6N2 | FC(F)(C1=CC=C(C=C1)C1=CC=C2C(=C1)N(C1=CC=CC=C21)C1=CC=CC=C1)C(F)(F)C(F)(F)C1=CC=C(C=C1)C1=CC(=CC=C1)C1=CC=C2N(C3=CC=CC=C3C2=C1)C1=CC=CC=C1 | null | 2-(4-{1,1,2,2,3,3-hexafluoro-3-[3'-(9-phenyl-9H-carbazol-3-yl)-[1,1'-biphenyl]-4-yl]propyl}phenyl)-9-phenyl-9H-carbazole | null | null | null |
InChI=1S/C18H29NO/c1-6-15(4)18(14(2)3)19-17(13-20-5)12-16-10-8-7-9-11-16/h7-11,14-15,17H,6,12-13H2,1-5H3/b19-18- | BBSCBTLMJJJTFT-HNENSFHCSA-N | CCC(C)C(=N/C(COC)CC1=CC=CC=C1)\C(C)C | C18H29NO | CCC(C)C(=NC(COC)CC1=CC=CC=C1)C(C)C | null | (Z)-(2,4-dimethylhexan-3-ylidene)(1-methoxy-3-phenylpropan-2-yl)amine | null | null | null |
InChI=1S/C54H34N4S/c1-3-11-35(12-4-1)36-23-25-39(26-24-36)52-56-51(38-13-5-2-6-14-38)57-53(58-52)46-21-9-20-44(33-46)42-18-7-16-40(31-42)41-17-8-19-43(32-41)45-27-28-47-48-22-10-15-37-29-30-55-54(50(37)48)59-49(47)34-45/h1-34H | BBSJLLYXFHVMOA-UHFFFAOYSA-N | S1C2=CC(=CC=C2C2=C3C1=NC=CC3=CC=C2)C1=CC(=CC=C1)C1=CC(=CC=C1)C1=CC(=CC=C1)C1=NC(=NC(=N1)C1=CC=C(C=C1)C1=CC=CC=C1)C1=CC=CC=C1 | C54H34N4S | S1C2=CC(=CC=C2C2=C3C1=NC=CC3=CC=C2)C1=CC(=CC=C1)C1=CC(=CC=C1)C1=CC(=CC=C1)C1=NC(=NC(=N1)C1=CC=C(C=C1)C1=CC=CC=C1)C1=CC=CC=C1 | null | 5-{3-[3'-(4-{[1,1'-biphenyl]-4-yl}-6-phenyl-1,3,5-triazin-2-yl)-[1,1'-biphenyl]-3-yl]phenyl}-8-thia-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,9,11,13,15-octaene | null | null | null |
InChI=1S/C20H14ClF6N3O3/c1-2-11-4-3-5-12(18(21)31)13(11)10-32-15-7-9-30(29-15)16-14(33-20(25,26)27)6-8-28-17(16)19(22,23)24/h3-9H,2,10H2,1H3 | BBSMLMXWLVHXFQ-UHFFFAOYSA-N | CCC1=CC=CC(C(Cl)=O)=C1COC1=NN(C=C1)C1=C(N=CC=C1OC(F)(F)F)C(F)(F)F | C20H14ClF6N3O3 | null | null | 3-ethyl-2-[({1-[4-(trifluoromethoxy)-2-(trifluoromethyl)pyridin-3-yl]-1H-pyrazol-3-yl}oxy)methyl]benzoyl chloride | null | null | null |
InChI=1S/C15H18FNO/c16-13-6-5-10-1-2-11(14(10)9-13)7-8-17-15(18)12-3-4-12/h5-6,9,11-12H,1-4,7-8H2,(H,17,18) | BBSMNELGQQTRAF-UHFFFAOYSA-N | FC1=CC=C2CCC(CCNC(=O)C3CC3)C2=C1 | C15H18FNO | FC1=CC=C2CCC(CCNC(=O)C3CC3)C2=C1 | N-[2-(6-fluoro-2,3-dihydro-1H-inden-1-yl)ethyl]cyclopropanecarboxamide | N-[2-(6-fluoro-2,3-dihydro-1H-inden-1-yl)ethyl]cyclopropanecarboxamide | {"alternativeParents":["CHEMONTID:0002524","CHEMONTID:0001031","CHEMONTID:0001663","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000027","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homopolycyclic co... | {"ep":1,"us":1} | null |
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