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/C19H19ClN2O4S/c1-5-11-8-7-9-12-13(11)14(19(25-4)27-12)15-16(26-10(3)23)17(20)21-22(6-2)18(15)24/h7-9H,5-6H2,1-4H3 | BSJOUOZDELMOLI-UHFFFAOYSA-N | CCN1N=C(Cl)C(OC(C)=O)=C(C2=C(OC)SC3=CC=CC(CC)=C23)C1=O | C19H19ClN2O4S | null | null | 3-chloro-1-ethyl-5-(4-ethyl-2-methoxy-1-benzothiophen-3-yl)-6-oxo-1,6-dihydropyridazin-4-yl acetate | null | null | null |
InChI=1S/C21H34N4O4/c1-21(2,3)29-20(26)25(16-10-11-16)15-8-6-14(7-9-15)24-19-18(28-5)17(12-27-4)22-13-23-19/h13-16H,6-12H2,1-5H3,(H,22,23,24) | BSJQESSOMRMCIN-UHFFFAOYSA-N | COCC1=C(OC)C(NC2CCC(CC2)N(C2CC2)C(=O)OC(C)(C)C)=NC=N1 | C21H34N4O4 | COCC1=C(OC)C(NC2CCC(CC2)N(C2CC2)C(=O)OC(C)(C)C)=NC=N1 | null | tert-butyl N-cyclopropyl-N-(4-{[5-methoxy-6-(methoxymethyl)pyrimidin-4-yl]amino}cyclohexyl)carbamate | null | null | null |
InChI=1S/C16H20N2O/c1-2-3-10-15(14-11-7-12-17-14)18-16(19)13-8-5-4-6-9-13/h4-9,11-12,15,17H,2-3,10H2,1H3,(H,18,19)/t15-/m0/s1 | BSJSFVHECIIBBO-HNNXBMFYSA-N | CCCC[C@H](NC(=O)C1=CC=CC=C1)C1=CC=CN1 | C16H20N2O | CCCCC(NC(=O)C1=CC=CC=C1)C1=CC=CN1 | N-[(1S)-1-(1H-pyrrol-2-yl)pentyl]benzamide | N-[(1S)-1-(1H-pyrrol-2-yl)pentyl]benzamide | {"alternativeParents":["CHEMONTID:0000321","CHEMONTID:0002257","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000178","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat... | null | null |
InChI=1S/C17H12Cl2FN7O2S/c1-26-17(28)27(25-24-26)12-4-3-10(20)14(19)8(12)6-29-16-22-11(7-30-16)15-9(18)2-5-13(21)23-15/h2-5,7H,6H2,1H3,(H2,21,23) | BSJUSYMKMYPGFW-UHFFFAOYSA-N | CN1N=NN(C1=O)C1=C(COC2=NC(=CS2)C2=C(Cl)C=CC(N)=N2)C(Cl)=C(F)C=C1 | C17H12Cl2FN7O2S | null | null | 1-[2-({[4-(6-amino-3-chloropyridin-2-yl)-1,3-thiazol-2-yl]oxy}methyl)-3-chloro-4-fluorophenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C9H4BrClN2O3S/c10-5-1-3-6(4-2-5)16-9-12-7(11)8(17-9)13(14)15/h1-4H | BSJYPNZVNVBYKC-UHFFFAOYSA-N | ClC1=C(SC(OC2=CC=C(Br)C=C2)=N1)[N](=O)=O | C9H4BrClN2O3S | null | null | 2-(4-bromophenoxy)-4-chloro-5-nitro-1,3-thiazole | null | null | null |
InChI=1S/C22H14Cl2F3N3OS/c1-12-7-9-32-20(12)21(31)28-18-5-3-2-4-13(18)14-10-17(24)15(11-16(14)23)19-6-8-30(29-19)22(25,26)27/h2-11H,1H3,(H,28,31) | BSKATTUZZTZPTP-UHFFFAOYSA-N | CC1=C(SC=C1)C(=O)NC1=C(C=CC=C1)C1=C(Cl)C=C(C2=NN(C=C2)C(F)(F)F)C(Cl)=C1 | C22H14Cl2F3N3OS | null | null | N-{2',5'-dichloro-4'-[1-(trifluoromethyl)-1H-pyrazol-3-yl]-[1,1'-biphenyl]-2-yl}-3-methylthiophene-2-carboxamide | null | null | null |
InChI=1S/C18H20Cl2N2O/c1-4-11(3)8-18(5-2)17(20)15(19)13-7-6-12(9-21)14(10-22)16(13)23-18/h6-7,11,15,17H,4-5,8H2,1-3H3 | BSKCSZVIFUIWRX-UHFFFAOYSA-N | CCC(C)CC1(CC)OC2=C(C#N)C(=CC=C2C(Cl)C1Cl)C#N | C18H20Cl2N2O | CCC(C)CC1(CC)OC2=C(C#N)C(=CC=C2C(Cl)C1Cl)C#N | null | 3,4-dichloro-2-ethyl-2-(2-methylbutyl)-3,4-dihydro-2H-1-benzopyran-7,8-dicarbonitrile | null | null | null |
InChI=1S/C29H38Cl2N4O2/c1-29(2,3)27(36)35-16-14-25(33-28(37)32-24-12-10-23(31)11-13-24)26(35)19-34-15-4-5-21(18-34)17-20-6-8-22(30)9-7-20/h6-13,21,25-26H,4-5,14-19H2,1-3H3,(H2,32,33,37) | BSKDZIJGYCLJNP-UHFFFAOYSA-N | CC(C)(C)C(=O)N1CCC(NC(=O)NC2=CC=C(Cl)C=C2)C1CN1CCCC(CC2=CC=C(Cl)C=C2)C1 | C29H38Cl2N4O2 | null | null | 1-(4-chlorophenyl)-3-[2-({3-[(4-chlorophenyl)methyl]piperidin-1-yl}methyl)-1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]urea | null | null | null |
InChI=1S/C19H21FN8O3/c20-13-1-2-15(12(7-13)8-21)28-16(11-24-26-28)18(29)25-14-9-22-17(23-10-14)19(30)27-3-5-31-6-4-27/h1-2,7,9-10,16H,3-6,8,11,21H2,(H,25,29) | BSKFIANKFHNQCP-UHFFFAOYSA-N | NCC1=C(C=CC(F)=C1)N1N=NCC1C(=O)NC1=CN=C(N=C1)C(=O)N1CCOCC1 | C19H21FN8O3 | NCC1=C(C=CC(F)=C1)N1N=NCC1C(=O)NC1=CN=C(N=C1)C(=O)N1CCOCC1 | null | 1-[2-(aminomethyl)-4-fluorophenyl]-N-[2-(morpholine-4-carbonyl)pyrimidin-5-yl]-4,5-dihydro-1H-1,2,3-triazole-5-carboxamide | null | null | null |
InChI=1S/C19H24NO5P/c1-22-26(21,23-2)19(18-9-6-14-25-18,20-12-15-24-16-13-20)11-10-17-7-4-3-5-8-17/h3-11,14H,12-13,15-16H2,1-2H3 | BSKKKORAYBNKJU-UHFFFAOYSA-N | CO[P](=O)(OC)C(C=CC1=CC=CC=C1)(N1CCOCC1)C1=CC=CO1 | C19H24NO5P | COP(=O)(OC)C(C=CC1=CC=CC=C1)(N1CCOCC1)C1=CC=CO1 | null | dimethyl [1-(furan-2-yl)-1-(morpholin-4-yl)-3-phenylprop-2-en-1-yl]phosphonate | null | null | null |
InChI=1S/C29H30ClFN4O5/c1-19(33-38-17-23-7-5-6-8-26(23)28(34-37-4)29(36)32-3)27(35-39-18-31)22-11-15-25(16-12-22)40-20(2)21-9-13-24(30)14-10-21/h5-16,20H,17-18H2,1-4H3,(H,32,36)/b33-19+,34-28+,35-27? | BSKNZMLPTQIIQD-LRLBOIAISA-N | CNC(=O)C(=N\OC)\C1=C(CO\N=C(/C)C(=NOCF)C2=CC=C(OC(C)C3=CC=C(Cl)C=C3)C=C2)C=CC=C1 | C29H30ClFN4O5 | null | null | (2E)-2-{2-[(3E)-5-{4-[1-(4-chlorophenyl)ethoxy]phenyl}-8-fluoro-4-methyl-2,7-dioxa-3,6-diazaocta-3,5-dien-1-yl]phenyl}-2-(methoxyimino)-N-methylacetamide | null | null | null |
InChI=1S/C10H21ClNO2.ClH/c1-4-12(5-2,6-3)9-10(13)14-8-7-11;/h4-9H2,1-3H3;1H/q+1;/p-1 | BSKPTCAFVFNEMM-UHFFFAOYSA-M | [Cl-].CC[N+](CC)(CC)CC(=O)OCCCl | C10H21Cl2NO2 | null | null | [2-(2-chloroethoxy)-2-oxoethyl]triethylazanium chloride | null | null | null |
InChI=1S/C10H14N4O3/c1-3-6-11-7-8(14(6)4-5-15)12-10(17)13(2)9(7)16/h15H,3-5H2,1-2H3,(H,12,17) | BSKQTXNJLFDYGP-UHFFFAOYSA-N | CCC1=NC2=C(NC(=O)N(C)C2=O)N1CCO | C10H14N4O3 | null | null | 8-ethyl-9-(2-hydroxyethyl)-1-methyl-2,3,6,9-tetrahydro-1H-purine-2,6-dione | null | null | null |
InChI=1S/C25H28F3N3O2/c1-5-6-20-11-15(2)21(23(32)30-20)12-29-24(33)22-16(3)13-31(17(22)4)14-18-7-9-19(10-8-18)25(26,27)28/h7-11,13H,5-6,12,14H2,1-4H3,(H,29,33)(H,30,32) | BSKSTYQDPXZDLD-UHFFFAOYSA-N | CCCC1=CC(=C(C(=O)N1)CNC(=O)C2=C(N(C=C2C)CC3=CC=C(C=C3)C(F)(F)F)C)C | C25H28F3N3O2 | CCCC1=CC(=C(C(=O)N1)CNC(=O)C2=C(N(C=C2C)CC3=CC=C(C=C3)C(F)(F)F)C)C | 2,4-dimethyl-N-[(4-methyl-2-oxo-6-propyl-1H-pyridin-3-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxamide | 2,4-dimethyl-N-[(4-methyl-2-oxo-6-propyl-1,2-dihydropyridin-3-yl)methyl]-1-{[4-(trifluoromethyl)phenyl]methyl}-1H-pyrrole-3-carboxamide | null | null | null |
InChI=1S/C39H22N4O2/c1-4-12-30-29(11-1)37(23-17-19-27-25-9-2-7-15-33(25)44-35(27)21-23)42-39(41-30)43-32-14-6-5-13-31(32)40-38(43)24-18-20-28-26-10-3-8-16-34(26)45-36(28)22-24/h1-22H | BSLDZDQPFSSPFK-UHFFFAOYSA-N | O1C2=CC=CC=C2C2=CC=C(C=C12)C1=NC2=CC=CC=C2N1C1=NC2=C(C=CC=C2)C(=N1)C1=CC=C2C(OC3=CC=CC=C23)=C1 | C39H22N4O2 | null | null | 4-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-yl}-2-(2-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-yl}-1H-1,3-benzodiazol-1-yl)quinazoline | null | null | null |
InChI=1S/C61H39N5S/c1-3-13-41(14-4-1)60-52-19-7-10-20-55(52)63-61(64-60)42-25-31-47(32-26-42)66-56-21-11-8-17-49(56)53-37-43(28-36-57(53)66)44-27-35-54(62-39-44)40-23-29-46(30-24-40)65(45-15-5-2-6-16-45)48-33-34-51-50-18-9-12-22-58(50)67-59(51)38-48/h1-39H | BSLNORCRYBQQSP-UHFFFAOYSA-N | S1C2=CC=CC=C2C2=CC=C(C=C12)N(C1=CC=CC=C1)C1=CC=C(C=C1)C1=NC=C(C=C1)C1=CC=C2N(C3=CC=CC=C3C2=C1)C1=CC=C(C=C1)C1=NC2=C(C=CC=C2)C(=N1)C1=CC=CC=C1 | C61H39N5S | null | null | N-phenyl-N-[4-(5-{9-[4-(4-phenylquinazolin-2-yl)phenyl]-9H-carbazol-3-yl}pyridin-2-yl)phenyl]-8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-amine | null | null | null |
InChI=1S/C14H16N4O3/c1-3-21-14(19)9-5-4-6-10(9)18-8-17-12-11(18)13(20-2)16-7-15-12/h5,7-8,10H,3-4,6H2,1-2H3/t10-/m1/s1 | BSLUTXOZIJCCKV-SNVBAGLBSA-N | CCOC(=O)C1=CCC[C@H]1N1C=NC2=NC=NC(OC)=C12 | C14H16N4O3 | null | null | ethyl (5R)-5-(6-methoxy-7H-purin-7-yl)cyclopent-1-ene-1-carboxylate | null | null | null |
InChI=1S/C15H28N4O7/c1-6(2)11(15(25)26)19-14(24)12(8(4)21)18-9(22)5-17-13(23)10(16)7(3)20/h6-8,10-12,20-21H,5,16H2,1-4H3,(H,17,23)(H,18,22)(H,19,24)(H,25,26)/t7-,8-,10+,11+,12+/m1/s1 | BSLVFIRPGRUFOH-PPJKGSGRSA-N | null | C15H28N4O7 | null | null | (2S)-2-[(2S,3R)-2-{2-[(2S,3R)-2-amino-3-hydroxybutanamido]acetamido}-3-hydroxybutanamido]-3-methylbutanoic acid | null | {"ca":2} | null |
InChI=1S/C16H18N2O3/c19-11-10-17-16(20)12-21-15-8-6-14(7-9-15)18-13-4-2-1-3-5-13/h1-9,18-19H,10-12H2,(H,17,20) | BSMFNNAMEHPQIK-UHFFFAOYSA-N | OCCNC(=O)COC1=CC=C(NC2=CC=CC=C2)C=C1 | C16H18N2O3 | null | null | N-(2-hydroxyethyl)-2-[4-(phenylamino)phenoxy]acetamide | null | null | null |
InChI=1S/C20H24N2/c1-20(2)17-11-7-5-9-15(17)19(21-13-14-22(3)4)16-10-6-8-12-18(16)20/h5-12H,13-14H2,1-4H3 | BSMHOEZTWQBOTE-UHFFFAOYSA-N | CC1(C2=CC=CC=C2C(=NCCN(C)C)C3=CC=CC=C31)C | C20H24N2 | CC1(C2=CC=CC=C2C(=NCCN(C)C)C3=CC=CC=C31)C | 2-[(10,10-dimethylanthracen-9-ylidene)amino]-N,N-dimethylethanamine | {2-[(10,10-dimethyl-9,10-dihydroanthracen-9-ylidene)amino]ethyl}dimethylamine | {"alternativeParents":["CHEMONTID:0002375","CHEMONTID:0002393","CHEMONTID:0002239","CHEMONTID:0003633","CHEMONTID:0004557","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000018","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homopolycyclic compounds","substituents":["Anthracene","S... | null | null |
InChI=1S/C20H16ClNO2S2/c1-2-22-17-5-3-4-6-19(17)25-20-13-16(11-12-18(20)22)26(23,24)15-9-7-14(21)8-10-15/h3-13H,2H2,1H3 | BSMKPHJEGKNFTG-UHFFFAOYSA-N | CCN1C2=CC=CC=C2SC2=CC(=CC=C12)[S](=O)(=O)C1=CC=C(Cl)C=C1 | C20H16ClNO2S2 | null | null | 3-(4-chlorobenzenesulfonyl)-10-ethyl-10H-phenothiazine | null | null | null |
InChI=1S/C23H18F2N4O4/c1-3-5-15-6-4-7-19(29-23(30)28(2)26-27-29)18(15)14-32-17-10-8-16(9-11-17)21-20(12-13-31-21)33-22(24)25/h4,6-13,22H,14H2,1-2H3 | BSMKXKQKAGZLOT-UHFFFAOYSA-N | CC#CC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=CC=C(C=C1)C1=C(OC(F)F)C=CO1 | C23H18F2N4O4 | null | null | 1-[2-({4-[3-(difluoromethoxy)furan-2-yl]phenoxy}methyl)-3-(prop-1-yn-1-yl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C12H13Cl2NO6S/c1-20-11(16)6-10(12(17)21-2)15-22(18,19)7-3-4-8(13)9(14)5-7/h3-5,10,15H,6H2,1-2H3/t10-/m0/s1 | BSMNDBICFAULQZ-JTQLQIEISA-N | COC(=O)C[C@H](N[S](=O)(=O)C1=CC(Cl)=C(Cl)C=C1)C(=O)OC | C12H13Cl2NO6S | null | null | 1,4-dimethyl (2S)-2-(3,4-dichlorobenzenesulfonamido)butanedioate | null | null | null |
InChI=1S/C27H41N5O4/c1-17(2)30-10-12-31(13-11-30)19-8-6-18(7-9-19)25(34)29-21(14-27(3,4)5)26(35)32-15-20(28)24-23(32)22(33)16-36-24/h6-9,17,20-21,23-24H,10-16,28H2,1-5H3,(H,29,34)/t20-,21+,23-,24-/m1/s1 | BSMNILUHHIJDJN-CBJLPSGESA-N | [H][C@]12OCC(=O)[C@@]1([H])N(C[C@H]2N)C(=O)[C@H](CC(C)(C)C)NC(=O)C1=CC=C(C=C1)N1CCN(CC1)C(C)C | C27H41N5O4 | [H]C12OCC(=O)C1([H])N(CC2N)C(=O)C(CC(C)(C)C)NC(=O)C1=CC=C(C=C1)N1CCN(CC1)C(C)C | N-[(2S)-1-[(3aS,6R,6aR)-6-amino-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide | N-[(2S)-1-[(3aS,6R,6aR)-6-amino-3-oxo-hexahydro-2H-furo[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-[4-(propan-2-yl)piperazin-1-yl]benzamide | {"intermediateNodes":["CHEMONTID:0000347","CHEMONTID:0000060"],"alternativeParents":["CHEMONTID:0000179","CHEMONTID:0001189","CHEMONTID:0001984","CHEMONTID:0002309","CHEMONTID:0003359","CHEMONTID:0001917","CHEMONTID:0003901","CHEMONTID:0001918","CHEMONTID:0000321","CHEMONTID:0000284","CHEMONTID:0003023","CHEMONTID:0003... | {"ca":1,"us":1} | null |
InChI=1S/C14H18N2O4.ClH/c17-12(8-11-15-9-2-1-3-10-15)4-5-13-6-7-14(20-13)16(18)19;/h4-7H,1-3,8-11H2;1H | BSMQKIPAPSTTCU-UHFFFAOYSA-N | Cl.O=C(CCN1CCCCC1)C=CC1=CC=C(O1)[N](=O)=O | C14H19ClN2O4 | Cl.O=C(CCN1CCCCC1)C=CC1=CC=C(O1)N(=O)=O | null | 1-(5-nitrofuran-2-yl)-5-(piperidin-1-yl)pent-1-en-3-one hydrochloride | null | null | null |
InChI=1S/C19H22F3N7O2/c1-11(2)8-28-9-13(18(27-28)31-4)17(30)25-15-7-5-6-14(24-15)16-26-23-10-29(16)12(3)19(20,21)22/h5-7,9-12H,8H2,1-4H3,(H,24,25,30) | BSMVPHRFBJYWAD-UHFFFAOYSA-N | CC(C)CN1C=C(C(=N1)OC)C(=O)NC2=CC=CC(=N2)C3=NN=CN3C(C)C(F)(F)F | C19H22F3N7O2 | CC(C)CN1C=C(C(=N1)OC)C(=O)NC2=CC=CC(=N2)C3=NN=CN3C(C)C(F)(F)F | 3-methoxy-1-(2-methylpropyl)-N-[6-[4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]pyridin-2-yl]pyrazole-4-carboxamide | 3-methoxy-1-(2-methylpropyl)-N-{6-[4-(1,1,1-trifluoropropan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-1H-pyrazole-4-carboxamide | null | null | null |
InChI=1S/C27H26BrN5O2/c1-35-22-11-9-21(10-12-22)33-26(30-27(28)31-33)25(34)16-19-8-13-24(29-17-19)23-7-3-2-6-20(23)18-32-14-4-5-15-32/h2-3,6-13,17H,4-5,14-16,18H2,1H3 | BSMWENHMIQJBHB-UHFFFAOYSA-N | COC1=CC=C(C=C1)N1N=C(Br)N=C1C(=O)CC1=CN=C(C=C1)C1=C(CN2CCCC2)C=CC=C1 | C27H26BrN5O2 | null | null | 1-[3-bromo-1-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-2-(6-{2-[(pyrrolidin-1-yl)methyl]phenyl}pyridin-3-yl)ethan-1-one | null | null | null |
InChI=1S/C17H12BrClFN3O4/c1-27-16(24)6-11(9-2-3-14(19)15(4-9)23(25)26)13(7-21)12-5-10(18)8-22-17(12)20/h2-5,8,11,13H,6H2,1H3/t11-,13+/m0/s1 | BSNANJSTACDDHL-WCQYABFASA-N | COC(=O)C[C@H]([C@@H](C#N)C1=C(F)N=CC(Br)=C1)C1=CC(=C(Cl)C=C1)[N](=O)=O | C17H12BrClFN3O4 | null | null | methyl (3R,4R)-4-(5-bromo-2-fluoropyridin-3-yl)-3-(4-chloro-3-nitrophenyl)-4-cyanobutanoate | null | null | null |
InChI=1S/C20H24N4O5/c1-13(23-29-3)5-4-9-24-17(8-10-28-2)22-12-16(20(24)27)19(26)15(11-21)18(25)14-6-7-14/h4-5,12,14,25H,6-10H2,1-3H3 | BSNBDMXTNQCHRP-UHFFFAOYSA-N | COCCC1=NC=C(C(=O)C(C#N)=C(O)C2CC2)C(=O)N1CC=CC(C)=NOC | C20H24N4O5 | null | null | 3-cyclopropyl-3-hydroxy-2-[2-(2-methoxyethyl)-1-[4-(methoxyimino)pent-2-en-1-yl]-6-oxo-1,6-dihydropyrimidine-5-carbonyl]prop-2-enenitrile | null | null | null |
InChI=1S/10C13H7FN4O5.BrH/c10*14-10-5-6(1-2-15-10)12-16-13(23-17-12)7-3-8(18(21)22)11(20)9(19)4-7;/h10*1-5,19-20H;1H | BSNCPRSSJNIEJZ-UHFFFAOYSA-N | OC1=CC(=CC(=C1O)[N](=O)=O)C1=NC(=NO1)C1=CC=NC(F)=C1.OC1=CC(=CC(=C1O)[N](=O)=O)C1=NC(=NO1)C1=CC=NC(F)=C1.OC1=CC(=CC(=C1O)[N](=O)=O)C1=NC(=NO1)C1=CC=NC(F)=C1.OC1=CC(=CC(=C1O)[N](=O)=O)C1=NC(=NO1)C1=CC=NC(F)=C1.OC1=CC(=CC(=C1O)[N](=O)=O)C1=NC(=NO1)C1=CC=NC(F)=C1.OC1=CC(=CC(=C1O)[N](=O)=O)C1=NC(=NO1)C1=CC=NC(F)=C1.OC1=CC(=... | C130H71BrF10N40O50 | null | null | decakis(5-[3-(2-fluoropyridin-4-yl)-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol) hydrobromide | null | null | null |
InChI=1S/C24H26N4O4S2/c1-6-12-33-21-13-16(10-11-25-21)17-8-7-9-18(22(17)23(29)32-28-15(2)3)34-24-26-19(30-4)14-20(27-24)31-5/h7-11,13-14H,6,12H2,1-5H3 | BSNCWYBVLSXYSM-UHFFFAOYSA-N | CCCSC1=CC(=CC=N1)C1=C(C(=O)ON=C(C)C)C(SC2=NC(OC)=CC(OC)=N2)=CC=C1 | C24H26N4O4S2 | null | null | (propan-2-ylidene)amino 2-[(4,6-dimethoxypyrimidin-2-yl)sulfanyl]-6-[2-(propylsulfanyl)pyridin-4-yl]benzoate | null | null | null |
InChI=1S/C11H6F6N2O/c1-20-5-2-3-6-7(4-5)9(11(15,16)17)19-18-8(6)10(12,13)14/h2-4H,1H3 | BSNHZXWZZHBNHJ-UHFFFAOYSA-N | COC1=CC2=C(C=C1)C(=NN=C2C(F)(F)F)C(F)(F)F | C11H6F6N2O | null | null | 6-methoxy-1,4-bis(trifluoromethyl)phthalazine | null | null | null |
InChI=1S/2C5H9OS2.2C2H6OS.Ru/c2*1-5(2,3)6-4(7)8;2*1-4(2)3;/h2*1-3H3;2*1-2H3;/q2*-1;;;+2 | BSNICTMALXTFLR-UHFFFAOYSA-N | CC(C)(C)OC1=[S][Ru++]2([S-]1)([S-]C(OC(C)(C)C)=[S]2)([S](C)(C)=O)[S](C)(C)=O | C14H30O4RuS6 | CC(C)(C)OC1=[S][Ru++]2([S-]1)([S-]C(OC(C)(C)C)=[S]2)([S](C)(C)=O)[S](C)(C)=O | null | null | null | null | null |
InChI=1S/C6H5ClF4O2/c1-2-4(12)13-3-5(8,9)6(7,10)11/h2H,1,3H2 | BSNKMOGXQMEOEB-UHFFFAOYSA-N | FC(F)(Cl)C(F)(F)COC(=O)C=C | C6H5ClF4O2 | null | null | 3-chloro-2,2,3,3-tetrafluoropropyl prop-2-enoate | null | null | null |
InChI=1S/C13H21BO2/c1-10(2)15-14(16-11(3)4)13-9-7-6-8-12(13)5/h6-11H,1-5H3 | BSNKRVSIGDKALG-UHFFFAOYSA-N | CC(C)OB(OC(C)C)C1=C(C)C=CC=C1 | C13H21BO2 | null | null | bis(propan-2-yl) (2-methylphenyl)boronate | null | null | null |
InChI=1S/C35H48N6O5/c1-24-29(27-13-10-16-36-22-27)38-31(39-30(24)37-28-14-19-44-20-15-28)26-12-9-11-25(21-26)23-41(33(43)46-35(5,6)7)18-17-40(8)32(42)45-34(2,3)4/h9-13,16,21-22,28H,14-15,17-20,23H2,1-8H3,(H,37,38,39) | BSNLKXZOVZUTDK-UHFFFAOYSA-N | CN(CCN(CC1=CC=CC(=C1)C1=NC(NC2CCOCC2)=C(C)C(=N1)C1=CN=CC=C1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C | C35H48N6O5 | null | null | tert-butyl N-(2-{[(tert-butoxy)carbonyl][(3-{5-methyl-4-[(oxan-4-yl)amino]-6-(pyridin-3-yl)pyrimidin-2-yl}phenyl)methyl]amino}ethyl)-N-methylcarbamate | null | null | null |
InChI=1S/C16H10F6IN5O/c1-2-9-6-28(7-27-9)13-12(29-14-25-3-8(23)4-26-14)11(16(20,21)22)10(5-24-13)15(17,18)19/h3-7H,2H2,1H3 | BSNOMJOLMHTTJD-UHFFFAOYSA-N | CCC1=CN(C=N1)C1=C(OC2=NC=C(I)C=N2)C(=C(C=N1)C(F)(F)F)C(F)(F)F | C16H10F6IN5O | null | null | 2-{[2-(4-ethyl-1H-imidazol-1-yl)-4,5-bis(trifluoromethyl)pyridin-3-yl]oxy}-5-iodopyrimidine | null | null | null |
InChI=1S/C16H25N3O3S/c1-16(2,3)22-15(20)18-23(4,21)14-8-6-5-7-13(14)19-11-9-17-10-12-19/h5-8,17H,9-12H2,1-4H3 | BSNQDKDPSMLCEY-UHFFFAOYSA-N | CC(C)(C)OC(=O)N=S(=O)(C)C1=CC=CC=C1N2CCNCC2 | C16H25N3O3S | CC(C)(C)OC(=O)N=S(=O)(C)C1=CC=CC=C1N2CCNCC2 | tert-butyl N-[methyl-oxo-(2-piperazin-1-ylphenyl)-lambda6-sulfanylidene]carbamate | tert-butyl N-[methyl(oxo)[2-(piperazin-1-yl)phenyl]-λ⁶-sulfanylidene]carbamate | null | null | null |
InChI=1S/C28H27FN6O3/c1-15(37)25-26(18-10-20-7-8-21(11-18)34(20)24(38)14-36)33-28-22(13-32-35(28)27(25)30)17-4-9-23(31-12-17)16-2-5-19(29)6-3-16/h2-6,9,12-13,18,20-21,36H,7-8,10-11,14,30H2,1H3/t18-,20-,21+ | BSNSRLJOWRVYLH-ZKTXZKFHSA-N | [H][C@]12CC[C@]([H])(C[C@H](C1)C1=NC3=C(C=NN3C(N)=C1C(C)=O)C1=CN=C(C=C1)C1=CC=C(F)C=C1)N2C(=O)CO | C28H27FN6O3 | [H]C12CCC([H])(CC(C1)C1=NC3=C(C=NN3C(N)=C1C(C)=O)C1=CN=C(C=C1)C1=CC=C(F)C=C1)N2C(=O)CO | null | 1-[(1R,3S,5S)-3-{6-acetyl-7-amino-3-[6-(4-fluorophenyl)pyridin-3-yl]pyrazolo[1,5-a]pyrimidin-5-yl}-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethan-1-one | null | {"us":2,"wo":1} | null |
InChI=1S/C19H19N3O2/c1-19(2,3)18-21-16(12-7-5-4-6-8-12)20-17(22-18)14-10-9-13(23)11-15(14)24/h4-11,23-24H,1-3H3 | BSNXFXITFHLGHZ-UHFFFAOYSA-N | CC(C)(C)C1=NC(=NC(=N1)C1=C(O)C=C(O)C=C1)C1=CC=CC=C1 | C19H19N3O2 | null | null | 4-(4-tert-butyl-6-phenyl-1,3,5-triazin-2-yl)benzene-1,3-diol | null | null | null |
InChI=1S/C18H12F3N5O2/c1-3-8-27-15-11-26(25-24-15)14-7-5-6-12(4-2)16(14)28-17-22-9-13(10-23-17)18(19,20)21/h1,4-7,9-11H,2,8H2 | BSOALCJVLCSRFZ-UHFFFAOYSA-N | FC(F)(F)C1=CN=C(OC2=C(C=CC=C2C=C)N2C=C(OCC#C)N=N2)N=C1 | C18H12F3N5O2 | null | null | 2-{2-ethenyl-6-[4-(prop-2-yn-1-yloxy)-1H-1,2,3-triazol-1-yl]phenoxy}-5-(trifluoromethyl)pyrimidine | null | null | null |
InChI=1S/C11H18O/c1-7(2)11-9(4)5-8(3)6-10(11)12/h7-8H,5-6H2,1-4H3/t8-/m0/s1 | BSOBNQWQEZJCDE-QMMMGPOBSA-N | CC(C)C1=C(C)C[C@H](C)CC1=O | C11H18O | CC(C)C1=C(C)CC(C)CC1=O | (5S)-3,5-dimethyl-2-propan-2-ylcyclohex-2-en-1-one | (5S)-3,5-dimethyl-2-(propan-2-yl)cyclohex-2-en-1-one | {"alternativeParents":["CHEMONTID:0001563","CHEMONTID:0004325","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001401","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic homomonocyclic compounds","subclass":"CHEMONTID:0001549","substituents":["P-menthane monoterpeno... | null | null |
InChI=1S/C43H51N5O4/c1-28(2)36-5-3-4-31-25-35(49)11-13-37(31)41(36)30-6-8-33(9-7-30)46-18-16-29(17-19-46)26-45-20-22-47(23-21-45)34-10-12-38-32(24-34)27-48(43(38)52)39-14-15-40(50)44-42(39)51/h6-13,24-25,28-29,39,49H,3-5,14-23,26-27H2,1-2H3,(H,44,50,51) | BSOGBUZEMZIQCN-UHFFFAOYSA-N | CC(C)C1=C(C2=CC=C(C=C2)N2CCC(CN3CCN(CC3)C3=CC=C4C(=O)N(CC4=C3)C3CCC(=O)NC3=O)CC2)C2=CC=C(O)C=C2CCC1 | C43H51N5O4 | null | null | 3-(5-{4-[(1-{4-[3-hydroxy-8-(propan-2-yl)-6,7-dihydro-5H-benzo[7]annulen-9-yl]phenyl}piperidin-4-yl)methyl]piperazin-1-yl}-1-oxo-2,3-dihydro-1H-isoindol-2-yl)piperidine-2,6-dione | null | null | null |
InChI=1S/C26H34N2O3S/c1-6-15-28-23-14-13-21(16-22(23)26(25(28)29)17(4)18(26)5)27-32(30,31)24(8-3)20-11-9-19(7-2)10-12-20/h9-14,16-18,24,27H,6-8,15H2,1-5H3 | BSOLJTZZJIEFTF-UHFFFAOYSA-N | CCCN1C(=O)C2(C(C)C2C)C2=CC(N[S](=O)(=O)C(CC)C3=CC=C(CC)C=C3)=CC=C12 | C26H34N2O3S | null | null | N-{2,3-dimethyl-2'-oxo-1'-propyl-1',2'-dihydrospiro[cyclopropane-1,3'-indol]-5'-yl}-1-(4-ethylphenyl)propane-1-sulfonamide | null | null | null |
InChI=1S/C45H61N7O10/c1-8-25(5)38(43(59)49-35(45(61)62)19-30-22-46-32-17-13-12-16-31(30)32)51-44(60)39(26(6)9-2)50-41(57)34(21-37(54)55)47-40(56)33(18-24(3)4)48-42(58)36-20-28-14-10-11-15-29(28)23-52(36)27(7)53/h10-17,22,24-26,33-36,38-39,46H,8-9,18-21,23H2,1-7H3,(H,47,56)(H,48,58)(H,49,59)(H,50,57)(H,51,60)(H,54,55)(H... | BSOOATXMTFLQSN-FJQAUKTMSA-N | CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]1CC2=CC=CC=C2CN1C(C)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O | C45H61N7O10 | null | null | (3S)-3-[(2S)-2-{[(3R)-2-acetyl-1,2,3,4-tetrahydroisoquinolin-3-yl]formamido}-4-methylpentanamido]-3-{[(1S,2S)-1-{[(1S,2S)-1-{[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-methylbutyl]carbamoyl}propanoic acid | null | null | null |
InChI=1S/C20H19ClN4O5S/c1-3-25-20(27)16(19(26)23-15-10-7-11-22-13(15)2)17(18(21)24-25)30-31(28,29)12-14-8-5-4-6-9-14/h4-11H,3,12H2,1-2H3,(H,23,26) | BSOOBXJTLZWVSF-UHFFFAOYSA-N | CCN1N=C(Cl)C(O[S](=O)(=O)CC2=CC=CC=C2)=C(C(=O)NC2=C(C)N=CC=C2)C1=O | C20H19ClN4O5S | null | null | 3-chloro-1-ethyl-5-[(2-methylpyridin-3-yl)carbamoyl]-6-oxo-1,6-dihydropyridazin-4-yl phenylmethanesulfonate | null | null | null |
InChI=1S/C12H18BrN3O3/c1-8(17)9-7-10(13)15-16(9)6-5-14-11(18)19-12(2,3)4/h7H,5-6H2,1-4H3,(H,14,18) | BSOQVBAYKPNOOH-UHFFFAOYSA-N | CC(=O)C1=CC(=NN1CCNC(=O)OC(C)(C)C)Br | C12H18BrN3O3 | CC(=O)C1=CC(=NN1CCNC(=O)OC(C)(C)C)Br | tert-butyl N-[2-(5-acetyl-3-bromopyrazol-1-yl)ethyl]carbamate | tert-butyl N-[2-(5-acetyl-3-bromo-1H-pyrazol-1-yl)ethyl]carbamate | null | null | null |
InChI=1S/C15H14N4/c1-10-8-13(11-6-7-11)18-15(17-10)19-9-16-12-4-2-3-5-14(12)19/h2-5,8-9,11H,6-7H2,1H3 | BSOSCYUNGNBDKL-UHFFFAOYSA-N | CC1=CC(=NC(=N1)N1C=NC2=CC=CC=C12)C1CC1 | C15H14N4 | null | null | 1-(4-cyclopropyl-6-methylpyrimidin-2-yl)-1H-1,3-benzodiazole | null | null | null |
InChI=1S/C17H21ClN6O/c1-11-14(3-2-10-24(11)16-20-22-23-21-16)19-15(25)17(8-9-17)12-4-6-13(18)7-5-12/h4-7,11,14H,2-3,8-10H2,1H3,(H,19,25)(H,20,21,22,23)/t11-,14+/m0/s1 | BSOSTISDAJEALK-SMDDNHRTSA-N | C[C@H]1[C@@H](CCCN1C1=NN=NN1)NC(=O)C1(CC1)C1=CC=C(Cl)C=C1 | C17H21ClN6O | CC1C(CCCN1C1=NN=NN1)NC(=O)C1(CC1)C1=CC=C(Cl)C=C1 | null | 1-(4-chlorophenyl)-N-[(2S,3R)-2-methyl-1-(1H-1,2,3,4-tetrazol-5-yl)piperidin-3-yl]cyclopropane-1-carboxamide | null | null | null |
InChI=1S/C18H23BrClNO/c1-6-12(17(22)21-5)9-14-10-13(7-8-16(14)20)15(19)11-18(2,3)4/h6-8,10-11H,9H2,1-5H3,(H,21,22)/b12-6+,15-11- | BSOVHOAMOWAQEF-YREKHQEKSA-N | CNC(=O)C(\CC1=CC(=CC=C1Cl)C(\Br)=C\C(C)(C)C)=C\C | C18H23BrClNO | null | null | (2E)-2-({5-[(1Z)-1-bromo-3,3-dimethylbut-1-en-1-yl]-2-chlorophenyl}methyl)-N-methylbut-2-enamide | null | null | null |
InChI=1S/C30H17F16N/c31-22(24(32,33)25(34,35)26(36,37)27(38,39)28(40,41)29(42,43)30(44,45)46)9-3-7-17-12-13-20(21-8-4-14-47-23(17)21)19-11-10-16-5-1-2-6-18(16)15-19/h1-2,4-6,8-15H,3,7H2/b22-9- | BSPFDYCMRMRKMW-AFPJDJCSSA-N | F\C(=C/CCC1=CC=C(C2=CC3=C(C=CC=C3)C=C2)C2=C1N=CC=C2)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | C30H17F16N | null | null | 8-[(3Z)-4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-hexadecafluoroundec-3-en-1-yl]-5-(naphthalen-2-yl)quinoline | null | null | null |
InChI=1S/C78H98N2O8S/c1-59-49-69(79(65-31-23-61(24-32-65)19-11-3-7-15-45-81-51-71-55-85-71)66-33-25-62(26-34-66)20-12-4-8-16-46-82-52-72-56-86-72)39-41-75(59)77-43-44-78(89-77)76-42-40-70(50-60(76)2)80(67-35-27-63(28-36-67)21-13-5-9-17-47-83-53-73-57-87-73)68-37-29-64(30-38-68)22-14-6-10-18-48-84-54-74-58-88-74/h23-44,... | BSPJNSQSUVILDN-UHFFFAOYSA-N | CC1=C(C=CC(=C1)N(C1=CC=C(CCCCCCOCC2CO2)C=C1)C1=CC=C(CCCCCCOCC2CO2)C=C1)C1=CC=C(S1)C1=C(C)C=C(C=C1)N(C1=CC=C(CCCCCCOCC2CO2)C=C1)C1=CC=C(CCCCCCOCC2CO2)C=C1 | C78H98N2O8S | null | null | 4-(5-{4-[bis(4-{6-[(oxiran-2-yl)methoxy]hexyl}phenyl)amino]-2-methylphenyl}thiophen-2-yl)-3-methyl-N,N-bis(4-{6-[(oxiran-2-yl)methoxy]hexyl}phenyl)aniline | null | null | null |
InChI=1S/C10H17O4/c1-5-13-9(11)8(7(3)4)10(12)14-6-2/h7H,5-6H2,1-4H3 | BSPQMACTJXWMDW-UHFFFAOYSA-N | CCOC(=O)[C](C(C)C)C(=O)OCC | C10H17O4 | CCOC(=O)[C](C(C)C)C(=O)OCC | null | 1,3-diethoxy-1,3-dioxo-2-(propan-2-yl)propan-2-yl | null | null | null |
InChI=1S/C76H140N12O13S/c1-27-31-35-52(17)65(90)64-69(94)79-56(28-2)71(96)85(24)61(45-102-39-37-55(44-89)36-33-32-34-38-88(29-3)30-4)74(99)81(20)58(41-47(7)8)68(93)80-62(50(13)14)75(100)82(21)57(40-46(5)6)67(92)77-53(18)66(91)78-54(19)70(95)83(22)59(42-48(9)10)72(97)84(23)60(43-49(11)12)73(98)86(25)63(51(15)16)76(101)8... | BSPUOFIYQHDNPA-OIPSTIHRSA-N | [H][C@@]1([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CSCC[C@H](CO)CCCCCN(CC)CC)N(C)C(=O)[C@H](CC)NC1=O)C(C)C | C76H140N12O13S | null | null | (3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-27-({[(3R)-3-[5-(diethylamino)pentyl]-4-hydroxybutyl]sulfanyl}methyl)-30-ethyl-33-[(1R,2R,4E)-1-hydroxy-2-methylhex-4-en-1-yl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-bis(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-... | null | null | null |
InChI=1S/C14H11FO2S/c15-13-8-4-7-11(14(16)17)12(13)9-18-10-5-2-1-3-6-10/h1-8H,9H2,(H,16,17) | BSPXQAHSXLFEME-UHFFFAOYSA-N | C1=CC=C(C=C1)SCC2=C(C=CC=C2F)C(=O)O | C14H11FO2S | C1=CC=C(C=C1)SCC2=C(C=CC=C2F)C(=O)O | 3-fluoro-2-(phenylsulfanylmethyl)benzoic acid | 3-fluoro-2-[(phenylsulfanyl)methyl]benzoic acid | null | null | null |
InChI=1S/C18H17N7O/c1-2-13(26-7-1)10-22-18-23-11-16-14(3-6-25(16)24-18)12-8-15-17(21-9-12)20-5-4-19-15/h3-6,8-9,11,13H,1-2,7,10H2,(H,22,24) | BSPZMENZYPOVBQ-UHFFFAOYSA-N | C1CC(OC1)CNC2=NN3C=CC(=C3C=N2)C4=CC5=NC=CN=C5N=C4 | C18H17N7O | C1CC(OC1)CNC2=NN3C=CC(=C3C=N2)C4=CC5=NC=CN=C5N=C4 | N-(oxolan-2-ylmethyl)-5-pyrido[2,3-b]pyrazin-7-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine | N-[(oxolan-2-yl)methyl]-5-{pyrido[2,3-b]pyrazin-7-yl}pyrrolo[2,1-f][1,2,4]triazin-2-amine | null | null | null |
InChI=1S/C13H22N2O4/c1-6-18-11(16)10(9-7-8-9)14-15(5)12(17)19-13(2,3)4/h9H,6-8H2,1-5H3/b14-10+ | BSQGRCDQVRCMKY-GXDHUFHOSA-N | CCOC(=O)/C(=N/N(C)C(=O)OC(C)(C)C)/C1CC1 | C13H22N2O4 | CCOC(=O)C(=NN(C)C(=O)OC(C)(C)C)C1CC1 | ethyl (2E)-2-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinylidene]acetate | ethyl (2E)-2-({[(tert-butoxy)carbonyl](methyl)amino}imino)-2-cyclopropylacetate | null | null | null |
InChI=1S/C22H25F4NO2S/c1-4-10-27(13-16-8-6-7-9-17(16)21(28)29-5-2)19-12-20(15(3)11-18(19)23)30-14-22(24,25)26/h6-9,11-12H,4-5,10,13-14H2,1-3H3 | BSQLNLYTZMRXGO-UHFFFAOYSA-N | CCCN(CC1=C(C=CC=C1)C(=O)OCC)C1=CC(SCC(F)(F)F)=C(C)C=C1F | C22H25F4NO2S | null | null | ethyl 2-[({2-fluoro-4-methyl-5-[(2,2,2-trifluoroethyl)sulfanyl]phenyl}(propyl)amino)methyl]benzoate | null | null | null |
InChI=1S/C23H27N3O3.CH4O3S/c1-28-19-7-8-21-17(13-19)14-20(29-21)15-25-11-9-23(10-12-25)22(27)24-16-26(23)18-5-3-2-4-6-18;1-5(2,3)4/h2-8,13,20H,9-12,14-16H2,1H3,(H,24,27);1H3,(H,2,3,4)/t20-;/m1./s1 | BSQRZYYCCIBSRP-VEIFNGETSA-N | C[S](O)(=O)=O.COC1=CC=C2O[C@@H](CN3CCC4(CC3)N(CNC4=O)C3=CC=CC=C3)CC2=C1 | C24H31N3O6S | null | null | 8-{[(2R)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one; methanesulfonic acid | null | null | null |
InChI=1S/C12H13F5N2O3S/c13-9-2-1-8(7-10(9)14)11(12(15,16)17)18-23(20,21)19-3-5-22-6-4-19/h1-2,7,11,18H,3-6H2/t11-/m1/s1 | BSQTXGTVLALUKB-LLVKDONJSA-N | C1COCCN1S(=O)(=O)N[C@H](C2=CC(=C(C=C2)F)F)C(F)(F)F | C12H13F5N2O3S | C1COCCN1S(=O)(=O)NC(C2=CC(=C(C=C2)F)F)C(F)(F)F | N-[(1R)-1-(3,4-difluorophenyl)-2,2,2-trifluoroethyl]morpholine-4-sulfonamide | N-[(1R)-1-(3,4-difluorophenyl)-2,2,2-trifluoroethyl]morpholine-4-sulfonamide | null | null | null |
InChI=1S/2C20H15N2.C13H23O2.Ir/c2*1-13-7-14(2)9-17(8-13)20-19-11-15-3-5-21-12-18(15)10-16(19)4-6-22-20;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h2*3-8,10-12H,1-2H3;9-11H,5-8H2,1-4H3;/q3*-1;+3 | BSQUMIXJWQFRRM-UHFFFAOYSA-N | CCC(CC)C1=[O][Ir+3]234([O]=C([CH-]1)C(CC)CC)[C-]1=C(C)C=C(C)C=C1C1=C5C=C6C=CN=CC6=CC5=CC=[N]21.CC1=CC(C)=[C-]3C(=C1)C1=C2C=C3C=CN=CC3=CC2=CC=[N]41 | C53H53IrN4O2 | null | null | null | null | null | null |
InChI=1S/C26H28F2N4O3/c27-20-10-22(24(23(28)11-20)33-13-18-4-2-1-3-5-18)19-6-8-31(9-7-19)21-12-26(35-14-21)15-32(16-26)25-30-29-17-34-25/h1-5,10-11,17,19,21H,6-9,12-16H2/t21-/m0/s1 | BSQVVQREXUXKAX-NRFANRHFSA-N | C1CN(CCC1C2=C(C(=CC(=C2)F)F)OCC3=CC=CC=C3)[C@H]4CC5(CN(C5)C6=NN=CO6)OC4 | C26H28F2N4O3 | C1CN(CCC1C2=C(C(=CC(=C2)F)F)OCC3=CC=CC=C3)C4CC5(CN(C5)C6=NN=CO6)OC4 | (7S)-7-[4-(3,5-difluoro-2-phenylmethoxyphenyl)piperidin-1-yl]-2-(1,3,4-oxadiazol-2-yl)-5-oxa-2-azaspiro[3.4]octane | (7S)-7-{4-[2-(benzyloxy)-3,5-difluorophenyl]piperidin-1-yl}-2-(1,3,4-oxadiazol-2-yl)-5-oxa-2-azaspiro[3.4]octane | null | null | null |
InChI=1S/C26H38N4O3/c1-3-4-13-32-23-9-11-24(12-10-23)33-17-19-14-22(15-19)30(21-7-5-20(27)6-8-21)26(31)25-16-29(2)18-28-25/h9-12,16,18-22H,3-8,13-15,17,27H2,1-2H3/t19?,20-,21+,22? | BSQXJQCOISKSNU-KJMNDRGOSA-N | CCCCOC1=CC=C(OCC2CC(C2)N([C@@H]2CC[C@H](N)CC2)C(=O)C2=CN(C)C=N2)C=C1 | C26H38N4O3 | null | null | N-{3-[(4-butoxyphenoxy)methyl]cyclobutyl}-1-methyl-N-[(1s,4s)-4-aminocyclohexyl]-1H-imidazole-4-carboxamide | null | null | null |
InChI=1S/C26H37NO5/c1-25(2,3)32-24(29)27-20-26(21-28,14-16-30-18-22-10-6-4-7-11-22)15-17-31-19-23-12-8-5-9-13-23/h4-13,28H,14-21H2,1-3H3,(H,27,29) | BSRADPFCFWESCT-UHFFFAOYSA-N | CC(C)(C)OC(=O)NCC(CCOCC1=CC=CC=C1)(CCOCC2=CC=CC=C2)CO | C26H37NO5 | CC(C)(C)OC(=O)NCC(CCOCC1=CC=CC=C1)(CCOCC2=CC=CC=C2)CO | tert-butyl N-[2-(hydroxymethyl)-4-phenylmethoxy-2-(2-phenylmethoxyethyl)butyl]carbamate | tert-butyl N-{2,2-bis[2-(benzyloxy)ethyl]-3-hydroxypropyl}carbamate | null | null | null |
InChI=1S/C20H28N2O2/c1-13(2)8-10-21-19(23)18-17(9-11-22-20(18)24)16-7-5-6-15(12-16)14(3)4/h5-7,12-13,17-18H,3,8-11H2,1-2,4H3,(H,21,23)(H,22,24) | BSRFOMWGDUFUDB-UHFFFAOYSA-N | CC(C)CCNC(=O)C1C(CCNC1=O)C1=CC(=CC=C1)C(C)=C | C20H28N2O2 | null | null | N-(3-methylbutyl)-2-oxo-4-[3-(prop-1-en-2-yl)phenyl]piperidine-3-carboxamide | null | null | null |
InChI=1S/C26H27FN10O2/c1-4-20-23(37(35-32-20)18-7-5-6-16(12-18)24-31-26(39)34-33-24)25(38)30-21-9-8-17(13-19(21)27)36-11-10-28-22(36)14-29-15(2)3/h5-13,15,29H,4,14H2,1-3H3,(H,30,38)(H2,31,33,34,39) | BSRFSEGZTHFXQF-UHFFFAOYSA-N | CCC1=C(N(N=N1)C1=CC(=CC=C1)C1=NNC(=O)N1)C(=O)NC1=C(F)C=C(C=C1)N1C=CN=C1CNC(C)C | C26H27FN10O2 | null | null | 4-ethyl-N-[2-fluoro-4-(2-{[(propan-2-yl)amino]methyl}-1H-imidazol-1-yl)phenyl]-1-[3-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)phenyl]-1H-1,2,3-triazole-5-carboxamide | null | null | null |
InChI=1S/C14H17Cl2NO4/c1-4-5-6-21-12-7-9(10(15)8-11(12)16)13(17-20-3)14(18)19-2/h7-8H,4-6H2,1-3H3 | BSRIQUDWKVBZEC-UHFFFAOYSA-N | CCCCOC1=C(Cl)C=C(Cl)C(=C1)C(=NOC)C(=O)OC | C14H17Cl2NO4 | null | null | methyl 2-(5-butoxy-2,4-dichlorophenyl)-2-(methoxyimino)acetate | null | null | null |
InChI=1S/C26H31BF2N4O3/c1-4-32(5-2)25-12-8-21(18-30-25)6-10-23-20(3)24(36-27(28,29)35-23)11-7-22-9-13-26(31-19-22)33-14-16-34-17-15-33/h6-13,18-19H,4-5,14-17H2,1-3H3/b10-6+,11-7+ | BSRJRJSIYGLSIC-JMQWPVDRSA-N | CCN(CC)C1=NC=C(\C=C\C2=[O][B+3]([F-])([F-])[O]=C(\C=C\C3=CC=C(N=C3)N3CCOCC3)[C-]2C)C=C1 | C26H31BF2N4O3 | null | null | {4-[(E)-2-[6-(diethylamino)pyridin-3-yl]ethenyl]-5-methyl-6-[(E)-2-[6-(morpholin-4-yl)pyridin-3-yl]ethenyl]-2-(λ²-fluoranidyl)-5H-1λ³,3λ³,2λ¹-dioxaborinine-2,2,2-triium-5-id-2-yl}-λ²-fluoranide | null | null | null |
InChI=1S/C16H20BrN3O2S/c1-10-19(2)14(21)13(11-6-4-3-5-7-11)15(22)20(10)9-12-8-18-16(17)23-12/h8,11H,3-7,9H2,1-2H3 | BSRKCBGLGGIYBE-UHFFFAOYSA-N | CN1C(C)=[N+](CC2=CN=C(Br)S2)C(=O)[C-](C2CCCCC2)C1=O | C16H20BrN3O2S | null | null | 1-[(2-bromo-1,3-thiazol-5-yl)methyl]-5-cyclohexyl-2,3-dimethyl-4,6-dioxo-3,4,5,6-tetrahydropyrimidin-1-ium-5-ide | null | null | null |
InChI=1S/C18H15F4N3O2/c1-25-8-10(7-9-3-2-6-23-16(9)22)13(18(25)27)17(26)24-12-5-4-11(19)14(20)15(12)21/h2-6,10,13H,7-8H2,1H3,(H,24,26) | BSRLEDOHGHXDRG-UHFFFAOYSA-N | CN1CC(CC2=C(F)N=CC=C2)C(C(=O)NC2=C(F)C(F)=C(F)C=C2)C1=O | C18H15F4N3O2 | null | null | 4-[(2-fluoropyridin-3-yl)methyl]-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide | null | null | null |
InChI=1S/C26H17NO6S/c28-21-20-22(33-26(32)23(21)34-17-10-6-9-16(13-17)25(30)31)18-11-4-5-12-19(18)27(24(20)29)14-15-7-2-1-3-8-15/h1-13,28H,14H2,(H,30,31) | BSRSIUHTGOCLOS-UHFFFAOYSA-N | OC(=O)C1=CC=CC(SC2=C(O)C3=C(OC2=O)C2=CC=CC=C2N(CC2=CC=CC=C2)C3=O)=C1 | C26H17NO6S | C1=CC=C(C=C1)CN2C3=CC=CC=C3C4=C(C2=O)C(=C(C(=O)O4)SC5=CC=CC(=C5)C(=O)O)O | 3-(6-benzyl-4-hydroxy-2,5-dioxopyrano[3,2-c]quinolin-3-yl)sulfanylbenzoic acid | 3-({6-benzyl-4-hydroxy-2,5-dioxo-2H,5H,6H-pyrano[3,2-c]quinolin-3-yl}sulfanyl)benzoic acid | {"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001291","CHEMONTID:0003864","CHEMONTID:0001716","CHEMONTID:0002111","CHEMONTID:0001715","CHEMONTID:0002788","CHEMONTID:0002565","CHEMONTID:0002359","CHEMONTID:0000321","CHEMONTID:0001160","CHEMONTID:0000481","CHEMONTID:0003889","CHEMONTID:0004144","CHEMONTID:000... | {"wo":1,"us":1} | null |
InChI=1S/C24H19ClF6N4O3S2/c1-4-40-21-20(39-3)10-18(38-21)12-8-15(24(29,30)31)19(9-16(12)25)37-11-13-14(23(26,27)28)6-5-7-17(13)35-22(36)34(2)32-33-35/h5-10H,4,11H2,1-3H3 | BSRYTMXIYUJDFM-UHFFFAOYSA-N | CCSC1=C(SC)C=C(O1)C1=CC(=C(OCC2=C(C=CC=C2C(F)(F)F)N2N=NN(C)C2=O)C=C1Cl)C(F)(F)F | C24H19ClF6N4O3S2 | CCSC1=C(SC)C=C(O1)C1=CC(=C(OCC2=C(C=CC=C2C(F)(F)F)N2N=NN(C)C2=O)C=C1Cl)C(F)(F)F | null | 1-[2-({5-chloro-4-[5-(ethylsulfanyl)-4-(methylsulfanyl)furan-2-yl]-2-(trifluoromethyl)phenoxy}methyl)-3-(trifluoromethyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C77H121N17O22S/c1-14-43(11)63(72(110)81-36-56(95)83-54(77(115)116)33-46-35-79-38-82-46)93-71(109)55-22-19-28-94(55)76(114)53(34-60(101)102)89-74(112)62(42(9)10)92-69(107)49(24-26-59(99)100)84-68(106)50(27-29-117-13)85-70(108)51(31-40(5)6)87-67(105)48(23-25-58(97)98)86-75(113)64(44(12)15-2)90-57(96)37-80-66(104... | BSSFWNRFUXVNQK-QREXTQRASA-N | CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(C)C)C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CC1=CN=CN1)C(O)=O | C77H121N17O22S | null | null | (4S)-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-methylpentanamido]-3-methylbutanamido]-3-phenylpropanamido]acetamido}-3-methylpentanamido]-4-carboxybutanamido]-4-methylpentanamido]-4-(methylsulfanyl)butanamido]-4-{[(1S)-1-{[(2S)-3-carboxy-1-[(2S)-2-{[(1S,2S)-1-[({[(1S)-1-carboxy-2-(1H-imida... | null | null | null |
InChI=1S/C22H19ClN6O3/c1-4-14-6-5-7-19(29-22(30)28(3)26-27-29)17(14)12-31-20-8-13(2)16(9-18(20)23)21-25-15(10-24)11-32-21/h5-9,11H,4,12H2,1-3H3 | BSSGKNCRKBXWMH-UHFFFAOYSA-N | CCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(Cl)C=C(C2=NC(=CO2)C#N)C(C)=C1 | C22H19ClN6O3 | null | null | 2-(5-chloro-4-{[2-ethyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}-2-methylphenyl)-1,3-oxazole-4-carbonitrile | null | null | null |
InChI=1S/C21H30N6O5S/c1-21(2,3)32-17(28)7-6-9-22-18(29)26-20-23-13-8-10-27(12-14(13)33-20)15-11-16(30-4)25-19(24-15)31-5/h11H,6-10,12H2,1-5H3,(H2,22,23,26,29) | BSSIMKIPFXYLGG-UHFFFAOYSA-N | CC(C)(C)OC(=O)CCCNC(=O)NC1=NC2=C(S1)CN(CC2)C3=CC(=NC(=N3)OC)OC | C21H30N6O5S | CC(C)(C)OC(=O)CCCNC(=O)NC1=NC2=C(S1)CN(CC2)C3=CC(=NC(=N3)OC)OC | tert-butyl 4-[[5-(2,6-dimethoxypyrimidin-4-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoylamino]butanoate | tert-butyl 4-({[5-(2,6-dimethoxypyrimidin-4-yl)-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl}amino)butanoate | {"intermediateNodes":["CHEMONTID:0000347"],"alternativeParents":["CHEMONTID:0003901","CHEMONTID:0000324","CHEMONTID:0001262","CHEMONTID:0000128","CHEMONTID:0003886","CHEMONTID:0000095","CHEMONTID:0004144","CHEMONTID:0000517","CHEMONTID:0001238","CHEMONTID:0001137","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004... | {"us":1} | null |
InChI=1S/C23H18O4/c1-15-13-14-18(23(26)27-2)20(22(25)17-11-7-4-8-12-17)19(15)21(24)16-9-5-3-6-10-16/h3-14H,1-2H3 | BSSJCBTVTBXXLC-UHFFFAOYSA-N | COC(=O)C1=CC=C(C)C(C(=O)C2=CC=CC=C2)=C1C(=O)C1=CC=CC=C1 | C23H18O4 | null | null | methyl 2,3-dibenzoyl-4-methylbenzoate | null | null | null |
InChI=1S/C16H13IN4O/c17-13-10-20-16(21-11-13)22-15-7-4-5-12(9-19)14(15)6-2-1-3-8-18/h4-5,7,10-11H,1-3,6H2 | BSSMTGHJUMTJAX-UHFFFAOYSA-N | IC1=CN=C(OC2=C(CCCCC#N)C(=CC=C2)C#N)N=C1 | C16H13IN4O | null | null | 2-(4-cyanobutyl)-3-[(5-iodopyrimidin-2-yl)oxy]benzonitrile | null | null | null |
InChI=1S/C15H22O5/c1-3-4-6-10(2)7-5-8-11-14(18)12(9-13(16)17)20-15(11)19/h9-10,18H,3-8H2,1-2H3,(H,16,17) | BSSVOCQGXHWSEE-UHFFFAOYSA-N | CCCCC(C)CCCC1=C(O)C(OC1=O)=CC(O)=O | C15H22O5 | CCCCC(C)CCCC1=C(C(=CC(=O)O)OC1=O)O | 2-[3-hydroxy-4-(4-methyloctyl)-5-oxofuran-2-ylidene]acetic acid | 2-[3-hydroxy-4-(4-methyloctyl)-5-oxo-2,5-dihydrofuran-2-ylidene]acetic acid | null | null | null |
InChI=1S/C27H33F4NOS2/c1-7-19(8-2)18(3)35-25(32-20-10-9-11-21(16-20)33-26(4,5)6)14-15-34-22-12-13-24(28)23(17-22)27(29,30)31/h9-19H,7-8H2,1-6H3/b15-14+,32-25? | BSSWKBYEVVGKFE-JUHDVWMMSA-N | CCC(CC)C(C)SC(\C=C\SC1=CC(=C(F)C=C1)C(F)(F)F)=NC1=CC(OC(C)(C)C)=CC=C1 | C27H33F4NOS2 | null | null | (2E)-N-[3-(tert-butoxy)phenyl]-1-[(3-ethylpentan-2-yl)sulfanyl]-3-{[4-fluoro-3-(trifluoromethyl)phenyl]sulfanyl}prop-2-en-1-imine | null | null | null |
InChI=1S/C31H26ClN3O/c32-30-34-28(21-8-10-22(11-9-21)31-15-18-12-19(16-31)14-20(13-18)17-31)33-29(35-30)25-6-3-5-24-23-4-1-2-7-26(23)36-27(24)25/h1-11,18-20H,12-17H2 | BSSZSPNYIHJPSV-UHFFFAOYSA-N | C1C2CC3CC1CC(C2)(C3)C4=CC=C(C=C4)C5=NC(=NC(=N5)Cl)C6=CC=CC7=C6OC8=CC=CC=C78 | C31H26ClN3O | C1C2CC3CC1CC(C2)(C3)C4=CC=C(C=C4)C5=NC(=NC(=N5)Cl)C6=CC=CC7=C6OC8=CC=CC=C78 | 2-[4-(1-adamantyl)phenyl]-4-chloro-6-dibenzofuran-4-yl-1,3,5-triazine | 2-[4-(adamantan-1-yl)phenyl]-4-chloro-6-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-yl}-1,3,5-triazine | null | null | null |
InChI=1S/C5H5.C3H9O3P.F6P.Mo.2NO/c1-2-4-5-3-1;1-4-7(5-2)6-3;1-7(2,3,4,5)6;;2*1-2/h1-5H;1-3H3;;;;/q-1;;-1;;2*+1 | BSTAOYWPZUQMON-UHFFFAOYSA-N | [Mo]1234([CH-]5[CH]1=[CH]2[CH]3=[CH]45)([P](OC)(OC)OC)([N]#[O+])[N]#[O+].[F-][P+5]([F-])([F-])([F-])([F-])[F-] | C8H14F6MoN2O5P2 | null | null | null | null | null | null |
InChI=1S/C11H4ClF3N4O2S2/c12-5-1-4(11(13,14)15)2-6-8(5)18-9(17-6)23-10-16-3-7(22-10)19(20)21/h1-3H,(H,17,18) | BSTCQOFXFIKSAT-UHFFFAOYSA-N | C1=C(C=C(C2=C1NC(=N2)SC3=NC=C(S3)[N+](=O)[O-])Cl)C(F)(F)F | C11H4ClF3N4O2S2 | C1=C(C=C(C2=C1NC(=N2)SC3=NC=C(S3)[N+](=O)[O-])Cl)C(F)(F)F | 2-[[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]-5-nitro-1,3-thiazole | 4-chloro-2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-6-(trifluoromethyl)-1H-1,3-benzodiazole | {"alternativeParents":["CHEMONTID:0000294","CHEMONTID:0004612","CHEMONTID:0000225","CHEMONTID:0002635","CHEMONTID:0001030","CHEMONTID:0002448","CHEMONTID:0004144","CHEMONTID:0000078","CHEMONTID:0003633","CHEMONTID:0003260","CHEMONTID:0004139","CHEMONTID:0001508","CHEMONTID:0003940","CHEMONTID:0001027","CHEMONTID:000361... | {"cn":1,"us":2,"wo":1} | null |
InChI=1S/C137H230N46O46S2/c1-13-66(7)105(182-131(226)106(67(8)14-2)181-121(216)75(28-17-20-47-140)163-108(203)69(10)159-111(206)74(27-16-19-46-139)164-114(209)76(29-21-48-152-134(144)145)165-116(211)78(31-23-50-154-136(148)149)171-128(223)92-33-25-52-183(92)132(227)103(143)64(3)4)130(225)172-79(32-24-51-155-137(150)151... | BSTGIBAHAIORMW-TXGIWIOLSA-N | CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCSC)C(=O)... | C137H230N46O46S2 | null | null | (2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S,3S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]formamido}-5-carbamimidamidop... | null | null | null |
InChI=1S/C107H150N22O28/c1-57(2)45-70(111)93(142)121-78(49-65-31-17-12-18-32-65)101(150)127-83(54-87(135)136)103(152)122-75(46-58(3)4)99(148)123-76(47-63-27-13-10-14-28-63)97(146)113-61(8)92(141)120-81(52-85(131)132)98(147)114-60(7)91(140)119-77(48-64-29-15-11-16-30-64)100(149)117-73(36-22-25-43-109)95(144)126-82(53-86... | BSTHQCFFSHXONN-KOOCJSSGSA-N | CC(C)C[C@H](N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C... | C107H150N22O28 | null | null | (2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-methylpentanamido]-3-phenylpropanamido]-3-carboxypropanamido]-4-methylpentanamido]-3-phenylpropanamido]propanamido]-3-carboxypropanamido]propanam... | null | null | null |
InChI=1S/C25H19BrN6O/c1-16-5-9-20(10-6-16)31-25(33)17-7-11-19(12-8-17)30-23-22-14-29-32(24(22)28-15-27-23)21-4-2-3-18(26)13-21/h2-15H,1H3,(H,31,33)(H,27,28,30) | BSTJEGRFQGHENB-UHFFFAOYSA-N | CC1=CC=C(NC(=O)C2=CC=C(NC3=C4C=NN(C4=NC=N3)C3=CC(Br)=CC=C3)C=C2)C=C1 | C25H19BrN6O | CC1=CC=C(NC(=O)C2=CC=C(NC3=C4C=NN(C4=NC=N3)C3=CC(Br)=CC=C3)C=C2)C=C1 | 4-[[1-(3-bromophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N-(4-methylphenyl)benzamide | 4-{[1-(3-bromophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}-N-(4-methylphenyl)benzamide | null | null | null |
InChI=1S/C18H15ClN6O4S/c1-3-30(27,28)15-7-13(24-10-21-18(23-24)29-2)9-20-16(15)25-17(26)14-5-4-12(19)6-11(14)8-22-25/h4-10H,3H2,1-2H3 | BSTMLEOLXOMZJF-UHFFFAOYSA-N | CC[S](=O)(=O)C1=C(N=CC(=C1)N1C=NC(OC)=N1)N1N=CC2=CC(Cl)=CC=C2C1=O | C18H15ClN6O4S | null | null | 6-chloro-2-[3-(ethanesulfonyl)-5-(3-methoxy-1H-1,2,4-triazol-1-yl)pyridin-2-yl]-1,2-dihydrophthalazin-1-one | null | null | null |
InChI=1S/C22H18Cl2F4N2O2/c1-10-8-13(26)18(14(27)9-10)22(31)17-11(2)29-30(3)21(17)19-12(25)4-5-15(20(19)28)32-7-6-16(23)24/h4-6,8-9,22,31H,7H2,1-3H3 | BSTSEVXBJNHZFQ-UHFFFAOYSA-N | CN1N=C(C)C(C(O)C2=C(F)C=C(C)C=C2F)=C1C1=C(F)C(OCC=C(Cl)Cl)=CC=C1F | C22H18Cl2F4N2O2 | null | null | (5-{3-[(3,3-dichloroprop-2-en-1-yl)oxy]-2,6-difluorophenyl}-1,3-dimethyl-1H-pyrazol-4-yl)(2,6-difluoro-4-methylphenyl)methanol | null | null | null |
InChI=1S/C27H24F6INO3/c1-4-11-6-14(34)7-12(5-2)17(11)18-22(36)19-20(23(18)37)25(3)9-15(24(19)38-25)21-16(27(31,32)33)8-13(10-35-21)26(28,29)30/h6-8,10,15,19-20,24,36H,4-5,9H2,1-3H3 | BSTYZEBBFAKIQG-UHFFFAOYSA-N | CCC1=CC(I)=CC(CC)=C1C1=C(O)C2C3OC(C)(CC3C3=C(C=C(C=N3)C(F)(F)F)C(F)(F)F)C2C1=O | C27H24F6INO3 | CCC1=CC(I)=CC(CC)=C1C1=C(O)C2C3OC(C)(CC3C3=C(C=C(C=N3)C(F)(F)F)C(F)(F)F)C2C1=O | null | 8-[3,5-bis(trifluoromethyl)pyridin-2-yl]-4-(2,6-diethyl-4-iodophenyl)-5-hydroxy-1-methyl-10-oxatricyclo[5.2.1.0²,⁶]dec-4-en-3-one | null | null | null |
InChI=1S/C21H19BrF2N8O2/c1-11(2)18-13(15-9-25-20(22)28-27-15)7-8-17(26-18)34-10-14-12(19(23)24)5-4-6-16(14)32-21(33)31(3)29-30-32/h4-9,11,19H,10H2,1-3H3 | BSUAGIRBVUDPMN-UHFFFAOYSA-N | CC(C)C1=NC(OCC2=C(C=CC=C2C(F)F)N2N=NN(C)C2=O)=CC=C1C1=NN=C(Br)N=C1 | C21H19BrF2N8O2 | null | null | 1-[2-({[5-(3-bromo-1,2,4-triazin-6-yl)-6-(propan-2-yl)pyridin-2-yl]oxy}methyl)-3-(difluoromethyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C19H18F2N6O3S/c1-4-31(29,30)17-16(24-13-7-11(9-22)5-6-25(13)17)27-18(28)26-10-12(15(20)21)23-14(26)8-19(27,2)3/h5-7,10,15H,4,8H2,1-3H3 | BSUJUDHUWFJHHY-UHFFFAOYSA-N | CC[S](=O)(=O)C1=C(N=C2C=C(C=CN12)C#N)N1C(=O)N2C=C(N=C2CC1(C)C)C(F)F | C19H18F2N6O3S | null | null | 2-[2-(difluoromethyl)-7,7-dimethyl-5-oxo-5H,6H,7H,8H-imidazo[1,2-c]pyrimidin-6-yl]-3-(ethanesulfonyl)imidazo[1,2-a]pyridine-7-carbonitrile | null | null | null |
InChI=1S/C13H15ClN2O2/c1-13(2,3)16-12(17)18-11(8-15)9-6-4-5-7-10(9)14/h4-7,11H,1-3H3,(H,16,17) | BSUKVUAMASOCRQ-UHFFFAOYSA-N | CC(C)(C)NC(=O)OC(C#N)C1=C(Cl)C=CC=C1 | C13H15ClN2O2 | null | null | (2-chlorophenyl)(cyano)methyl N-tert-butylcarbamate | null | null | null |
InChI=1S/C16H28O3/c1-5-9-14(13(3)4)16(19,11-6-2)12-8-7-10-15(17)18/h7-8,10,12-14,19H,5-6,9,11H2,1-4H3,(H,17,18)/b10-7+,12-8+ | BSUQXSDGWCAWGU-SMTGYRLFSA-N | CCCC(C(C)C)C(O)(CCC)\C=C\C=C\C(O)=O | C16H28O3 | null | null | (2E,4E)-6-hydroxy-7-(propan-2-yl)-6-propyldeca-2,4-dienoic acid | null | null | null |
InChI=1S/C13H15NO3S2/c1-2-11-14(9(7-19-11)13(16)17)12(15)8-5-3-4-6-10(8)18/h3-6,9,11,18H,2,7H2,1H3,(H,16,17)/t9-,11+/m0/s1 | BSUSEWAWDKOUTJ-GXSJLCMTSA-N | CC[C@@H]1N([C@@H](CS1)C(=O)O)C(=O)C2=CC=CC=C2S | C13H15NO3S2 | CCC1N(C(CS1)C(=O)O)C(=O)C2=CC=CC=C2S | (2R,4R)-2-ethyl-3-(2-sulfanylbenzoyl)-1,3-thiazolidine-4-carboxylic acid | (2R,4R)-2-ethyl-3-(2-sulfanylbenzoyl)-1,3-thiazolidine-4-carboxylic acid | null | null | null |
InChI=1S/C25H19FN4O2S/c1-15-6-5-9-18(14-15)22-28-29-25-30(22)24(32)20(27-23(31)17-7-3-2-4-8-17)21(33-25)16-10-12-19(26)13-11-16/h2-14,20-21H,1H3,(H,27,31) | BSUUTIXYWVXLOZ-UHFFFAOYSA-N | CC1=CC=CC(=C1)C1=NN=C2SC(C(NC(=O)C3=CC=CC=C3)C(=O)N12)C1=CC=C(F)C=C1 | C25H19FN4O2S | CC1=CC=CC(=C1)C2=NN=C3N2C(=O)C(C(S3)C4=CC=C(C=C4)F)NC(=O)C5=CC=CC=C5 | N-[7-(4-fluorophenyl)-3-(3-methylphenyl)-5-oxo-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]thiazin-6-yl]benzamide | N-[7-(4-fluorophenyl)-3-(3-methylphenyl)-5-oxo-5H,6H,7H-[1,2,4]triazolo[3,4-b][1,3]thiazin-6-yl]benzamide | null | null | null |
InChI=1S/C16H20ClIN4O2/c1-2-24-16(23)11-6-9-22(10-7-11)15-13(17)21-14(18)12(20-15)5-3-4-8-19/h11H,2-7,9-10H2,1H3 | BSUYNJDBWWAMJP-UHFFFAOYSA-N | CCOC(=O)C1CCN(CC1)C2=NC(=C(N=C2Cl)I)CCCC#N | C16H20ClIN4O2 | CCOC(=O)C1CCN(CC1)C2=NC(=C(N=C2Cl)I)CCCC#N | ethyl 1-[3-chloro-6-(3-cyanopropyl)-5-iodopyrazin-2-yl]piperidine-4-carboxylate | ethyl 1-[3-chloro-6-(3-cyanopropyl)-5-iodopyrazin-2-yl]piperidine-4-carboxylate | null | null | null |
InChI=1S/C17H19Cl2N3O2/c1-9-14(17(24)22(3)20-9)16(23)11-6-7-13(18)12(15(11)19)8-21(2)10-4-5-10/h6-7,10,24H,4-5,8H2,1-3H3 | BSVJZWVPWDMFNP-UHFFFAOYSA-N | CN(CC1=C(Cl)C=CC(C(=O)C2=C(O)N(C)N=C2C)=C1Cl)C1CC1 | C17H19Cl2N3O2 | null | null | 4-(2,4-dichloro-3-{[cyclopropyl(methyl)amino]methyl}benzoyl)-1,3-dimethyl-1H-pyrazol-5-ol | null | null | null |
InChI=1S/C20H25F2NO3/c1-23-12-13-7-8-16(23)17(13)26-18(24)20(25,14-5-3-2-4-6-14)15-9-10-19(21,22)11-15/h2-6,13,15-17,25H,7-12H2,1H3/t13?,15-,16+,17?,20+/m1/s1 | BSVLMQAEAVSNSL-GGJWXEHYSA-N | [H]C12CC[C@@]([H])(C1OC(=O)[C@](O)(C1=CC=CC=C1)[C@]1([H])CCC(F)(F)C1)N(C)C2 | C20H25F2NO3 | [H]C12CCC([H])(C1OC(=O)C(O)(C1=CC=CC=C1)C1([H])CCC(F)(F)C1)N(C)C2 | null | (1S)-2-methyl-2-azabicyclo[2.2.1]heptan-7-yl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate | null | {"ep":1,"us":1,"wo":1} | null |
InChI=1S/C29H30N4O4/c1-23(34)31-17-15-30(16-18-31)21-22-36-26-11-7-24(8-12-26)32-19-20-33(29(32)35)25-9-13-28(14-10-25)37-27-5-3-2-4-6-27/h2-14,19-20H,15-18,21-22H2,1H3 | BSVLMWPIUFIJIW-UHFFFAOYSA-N | CC(=O)N1CCN(CCOC2=CC=C(C=C2)N2C=CN(C2=O)C2=CC=C(OC3=CC=CC=C3)C=C2)CC1 | C29H30N4O4 | CC(=O)N1CCN(CC1)CCOC2=CC=C(C=C2)N3C=CN(C3=O)C4=CC=C(C=C4)OC5=CC=CC=C5 | 1-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]phenyl]-3-(4-phenoxyphenyl)imidazol-2-one | 1-{4-[2-(4-acetylpiperazin-1-yl)ethoxy]phenyl}-3-(4-phenoxyphenyl)-2,3-dihydro-1H-imidazol-2-one | {"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002463","CHEMONTID:0002327","CHEMONTID:0002341","CHEMONTID:0004742","CHEMONTID:0000128","CHEMONTID:0003357","CHEMONTID:0002311","CHEMONTID:0003922","CHEMONTID:0004144","CHEMONTID:0001664","CHEMONTID:0000517","CHEMONTID:0000347","CHEMONTID:0002239","CHEMONTID:000... | {"ep":1} | null |
InChI=1S/C20H24N2O3/c1-6-13-7-8-14(15-10-21-22(5)11-15)9-16(13)17-18(23)12(2)20(3,4)25-19(17)24/h7-12,23H,6H2,1-5H3 | BSVMMVHKYZZMCC-UHFFFAOYSA-N | CCC1=C(C=C(C=C1)C1=CN(C)N=C1)C1=C(O)C(C)C(C)(C)OC1=O | C20H24N2O3 | null | null | 3-[2-ethyl-5-(1-methyl-1H-pyrazol-4-yl)phenyl]-4-hydroxy-5,6,6-trimethyl-5,6-dihydro-2H-pyran-2-one | null | null | null |
InChI=1S/C19H19Cl2N5O2/c1-5-8-24(9-6-2)19(27)18-13(20)10-12(4)17(26(18)28)16-15(21)14(11-22)25(7-3)23-16/h5-6,10H,1-2,7-9H2,3-4H3 | BSVMYDBJVHAMQX-UHFFFAOYSA-N | CCN1N=C(C(Cl)=C1C#N)C1=C(C)C=C(Cl)C(C(=O)N(CC=C)CC=C)=[N]1=O | C19H19Cl2N5O2 | null | null | 3-chloro-6-(4-chloro-5-cyano-1-ethyl-1H-pyrazol-3-yl)-5-methyl-1-oxo-N,N-bis(prop-2-en-1-yl)-1λ⁵-pyridine-2-carboxamide | null | null | null |
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