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/C25H31N7O6/c1-4-20(32-11-10-26-23(25(32)37)27-13-19-16(2)29-38-30-19)24(36)28-18(12-22(34)35)21(33)15-31(3)14-17-8-6-5-7-9-17/h5-11,18,20H,4,12-15H2,1-3H3,(H,26,27)(H,28,36)(H,34,35) | BGFVGLXECZYAPZ-UHFFFAOYSA-N | CCC(N1C=CN=C(NCC2=NON=C2C)C1=O)C(=O)NC(CC(O)=O)C(=O)CN(C)CC1=CC=CC=C1 | C25H31N7O6 | CCC(C(=O)NC(CC(=O)O)C(=O)CN(C)CC1=CC=CC=C1)N2C=CN=C(C2=O)NCC3=NON=C3C | 5-[benzyl(methyl)amino]-3-[2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid | 5-[benzyl(methyl)amino]-3-[2-(3-{[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}-2-oxo-1,2-dihydropyrazin-1-yl)butanamido]-4-oxopentanoic acid | null | null | null |
InChI=1S/C12H9Cl2N3O2S/c13-9-2-1-7(11(18)19)10(14)8(9)5-17-3-4-20-12(17)16-6-15/h1-2H,3-5H2,(H,18,19) | BGFYITWQOKJMSR-UHFFFAOYSA-N | OC(=O)C1=CC=C(Cl)C(CN2CCSC2=NC#N)=C1Cl | C12H9Cl2N3O2S | C1CSC(=NC#N)N1CC2=C(C=CC(=C2Cl)C(=O)O)Cl | 2,4-dichloro-3-[(2-cyanoimino-1,3-thiazolidin-3-yl)methyl]benzoic acid | 2,4-dichloro-3-{[2-(cyanoimino)-1,3-thiazolidin-3-yl]methyl}benzoic acid | null | {"ca":1,"cn":1,"jp":1} | null |
InChI=1S/C21H20F3N5O5/c1-20(2)33-17-12(8-9-14(18(17)34-20)21(22,23)24)10-25-32-11-13-15(6-5-7-16(13)31-4)29-19(30)28(3)26-27-29/h5-10H,11H2,1-4H3 | BGGBZSPAOSPCEF-UHFFFAOYSA-N | COC1=CC=CC(N2N=NN(C)C2=O)=C1CON=CC1=C2OC(C)(C)OC2=C(C=C1)C(F)(F)F | C21H20F3N5O5 | COC1=CC=CC(N2N=NN(C)C2=O)=C1CON=CC1=C2OC(C)(C)OC2=C(C=C1)C(F)(F)F | null | 1-(2-{[({[2,2-dimethyl-7-(trifluoromethyl)-2H-1,3-benzodioxol-4-yl]methylidene}amino)oxy]methyl}-3-methoxyphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C78H119N25O26/c1-35(2)21-47(94-71(121)49(23-42-27-83-34-90-42)97-75(125)65(40(9)106)102-76(126)64(39(8)105)100-61(115)32-88-66(116)38(7)91-59(113)30-86-57(111)28-85-56(110)25-79)69(119)96-50(24-55(82)109)72(122)101-62(36(3)4)74(124)92-45(16-18-53(80)107)68(118)95-48(22-41-26-84-44-14-11-10-13-43(41)44)70(120)9... | BGGFUABQLGTVGA-OIWSFVLXSA-N | CC(C)C[C@H](NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)CNC(=O)CN)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(O)=O | C78H119N25O26 | null | null | (2S)-2-(2-{2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S,3R)-2-{2-[(2S)-2-{2-[2-(2-aminoacetamido)acetamido]acetamido}propanamido]acetamido}-3-hydroxybutanamido]-3-hydroxybutanamido]-3-(1H-imidazol-5-yl)propanamido]-4-methylpentanamido]-3-carbamoylpropanamido]-3-methylbutana... | null | null | null |
InChI=1S/C23H28F2N4O2/c1-5-9-23(4,27)11-18-13(2)10-19(22-28-14(3)20(21(26)30)29(18)22)31-12-15-16(24)7-6-8-17(15)25/h6-8,10H,5,9,11-12,27H2,1-4H3,(H2,26,30) | BGGKOZANODHYGU-UHFFFAOYSA-N | CCCC(C)(N)CC1=C(C)C=C(OCC2=C(F)C=CC=C2F)C2=NC(C)=C(N12)C(N)=O | C23H28F2N4O2 | null | null | 5-(2-amino-2-methylpentyl)-8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridine-3-carboxamide | null | null | null |
InChI=1S/C20H18Cl2N4S/c21-17-4-3-16(10-18(17)22)26-13-15(20(24-26)19-2-1-9-27-19)12-25-7-5-14(11-23)6-8-25/h1-4,9-10,13-14H,5-8,12H2 | BGGRHFQNXIUGSG-UHFFFAOYSA-N | ClC1=C(Cl)C=C(C=C1)N1C=C(CN2CCC(CC2)C#N)C(=N1)C1=CC=CS1 | C20H18Cl2N4S | null | null | 1-{[1-(3,4-dichlorophenyl)-3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}piperidine-4-carbonitrile | null | null | null |
InChI=1S/C18H14Cl2F2N2O.HNO3/c19-13-2-1-12(16(20)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(21)8-17(15)22;2-1(3)4/h1-8,11,18H,9-10H2;(H,2,3,4)/t18-;/m1./s1 | BGGRYLSVVHLQIB-GMUIIQOCSA-N | O[N](=O)=O.FC1=CC(F)=C(C=C1)[C@@H](CN1C=CN=C1)OCC1=C(Cl)C=C(Cl)C=C1 | C18H15Cl2F2N3O4 | null | null | 1-[(2S)-2-[(2,4-dichlorophenyl)methoxy]-2-(2,4-difluorophenyl)ethyl]-1H-imidazole; nitric acid | null | null | null |
InChI=1S/C18H9Cl2FIN7O/c19-14-12(16(21)28-18(27-14)29-8-9(22)7-25-29)10-3-1-2-4-11(10)26-17(30)13-15(20)24-6-5-23-13/h1-8H,(H,26,30) | BGGSHJNENHOZSA-UHFFFAOYSA-N | FC1=C(C(Cl)=NC(=N1)N1C=C(I)C=N1)C1=C(NC(=O)C2=NC=CN=C2Cl)C=CC=C1 | C18H9Cl2FIN7O | null | null | 3-chloro-N-{2-[4-chloro-6-fluoro-2-(4-iodo-1H-pyrazol-1-yl)pyrimidin-5-yl]phenyl}pyrazine-2-carboxamide | null | null | null |
InChI=1S/C20H26N2O5S/c1-12-17(18(24)22-20(2,11-23)19(21)25)15-9-14(3-4-16(15)28-12)27-10-13-5-7-26-8-6-13/h3-4,9,13,23H,5-8,10-11H2,1-2H3,(H2,21,25)(H,22,24) | BGGTXEGKDPYFBP-UHFFFAOYSA-N | CC1=C(C2=C(S1)C=CC(=C2)OCC3CCOCC3)C(=O)NC(C)(CO)C(=O)N | C20H26N2O5S | CC1=C(C2=C(S1)C=CC(=C2)OCC3CCOCC3)C(=O)NC(C)(CO)C(=O)N | N-(1-amino-3-hydroxy-2-methyl-1-oxopropan-2-yl)-2-methyl-5-(oxan-4-ylmethoxy)-1-benzothiophene-3-carboxamide | 3-hydroxy-2-methyl-2-({2-methyl-5-[(oxan-4-yl)methoxy]-1-benzothiophen-3-yl}formamido)propanamide | null | null | null |
InChI=1S/C19H19NO9/c1-26-13-11(16(23)27-2)15(22)20-19(14(13)21,10-8-6-5-7-9-10)12(17(24)28-3)18(25)29-4/h5-9,12H,1-4H3,(H,20,22) | BGGVHYARQDHTGV-UHFFFAOYSA-N | COC1=C(C(=O)NC(C1=O)(C2=CC=CC=C2)C(C(=O)OC)C(=O)OC)C(=O)OC | C19H19NO9 | COC1=C(C(=O)NC(C1=O)(C2=CC=CC=C2)C(C(=O)OC)C(=O)OC)C(=O)OC | dimethyl 2-(4-methoxy-5-methoxycarbonyl-3,6-dioxo-2-phenyl-1H-pyridin-2-yl)propanedioate | 1,3-dimethyl 2-[4-methoxy-5-(methoxycarbonyl)-3,6-dioxo-2-phenyl-1,2,3,6-tetrahydropyridin-2-yl]propanedioate | {"alternativeParents":["CHEMONTID:0001986","CHEMONTID:0000324","CHEMONTID:0002224","CHEMONTID:0002279","CHEMONTID:0000133","CHEMONTID:0003891","CHEMONTID:0003416","CHEMONTID:0003626","CHEMONTID:0001663","CHEMONTID:0000160","CHEMONTID:0003487","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:000415... | null | null |
InChI=1S/C22H35N5O5.ClH/c23-22(24)26-12-7-2-1-6-10-19(29)27-15-18(28)14-20(30)25-13-11-21(31)32-16-17-8-4-3-5-9-17;/h3-5,8-9,18,28H,1-2,6-7,10-16H2,(H,25,30)(H,27,29)(H4,23,24,26);1H/t18-;/m1./s1 | BGGWGFRNIYDKRD-GMUIIQOCSA-N | Cl.NC(=N)NCCCCCCC(=O)NC[C@H](O)CC(=O)NCCC(=O)OCC1=CC=CC=C1 | C22H36ClN5O5 | null | null | benzyl 3-[(3R)-4-(7-carbamimidamidoheptanamido)-3-hydroxybutanamido]propanoate hydrochloride | null | null | null |
InChI=1S/C23H20N2O4S/c26-23-21(14-16-5-6-17-3-1-2-4-18(17)13-16)20-15-19(7-8-22(20)24-23)30(27,28)25-9-11-29-12-10-25/h1-8,13-15H,9-12H2,(H,24,26) | BGGYKSXJOZNAMF-UHFFFAOYSA-N | O=C1NC2=CC=C(C=C2C1=CC1=CC2=C(C=CC=C2)C=C1)[S](=O)(=O)N1CCOCC1 | C23H20N2O4S | null | null | 5-(morpholine-4-sulfonyl)-3-[(naphthalen-2-yl)methylidene]-2,3-dihydro-1H-indol-2-one | null | null | null |
InChI=1S/C24H29N9O4/c1-30(2)8-5-7-25-19-11-22(26-13-21(19)33(36)37)29-24(35)32-9-4-6-16-10-18(17-12-27-31(3)14-17)20(15-34)28-23(16)32/h10-15H,4-9H2,1-3H3,(H2,25,26,29,35) | BGGZVCAGOGYMSM-UHFFFAOYSA-N | CN(C)CCCNC1=C(C=NC(NC(=O)N2CCCC3=CC(C4=CN(C)N=C4)=C(C=O)N=C23)=C1)[N](=O)=O | C24H29N9O4 | CN1C=C(C=N1)C2=CC3=C(N=C2C=O)N(CCC3)C(=O)NC4=NC=C(C(=C4)NCCCN(C)C)[N+](=O)[O-] | N-[4-[3-(dimethylamino)propylamino]-5-nitropyridin-2-yl]-7-formyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide | N-(4-{[3-(dimethylamino)propyl]amino}-5-nitropyridin-2-yl)-7-formyl-6-(1-methyl-1H-pyrazol-4-yl)-1,2,3,4-tetrahydro-1,8-naphthyridine-1-carboxamide | null | null | null |
InChI=1S/C22H20F5NS2/c23-17-7-3-4-8-19(17)28-21(30-14-15-5-1-2-6-15)11-12-29-20-13-16(22(25,26)27)9-10-18(20)24/h3-4,7-13,15H,1-2,5-6,14H2/b12-11+,28-21? | BGHDZGHUYLWKIJ-MPLXEDPGSA-N | FC1=CC=C(C=C1S\C=C\C(SCC1CCCC1)=NC1=C(F)C=CC=C1)C(F)(F)F | C22H20F5NS2 | null | null | (2E)-1-[(cyclopentylmethyl)sulfanyl]-3-{[2-fluoro-5-(trifluoromethyl)phenyl]sulfanyl}-N-(2-fluorophenyl)prop-2-en-1-imine | null | null | null |
InChI=1S/C25H24F8N4O3S/c1-3-10-37(11-4-2)41(38,39)20-9-8-18(16-6-5-7-17(12-16)24(28,29)30)36-22(20)19-13-35-21(14-34-19)40-15-23(26,27)25(31,32)33/h5-9,12-14H,3-4,10-11,15H2,1-2H3 | BGHHZJGSOKAXPL-UHFFFAOYSA-N | CCCN(CCC)[S](=O)(=O)C1=C(N=C(C=C1)C1=CC(=CC=C1)C(F)(F)F)C1=NC=C(OCC(F)(F)C(F)(F)F)N=C1 | C25H24F8N4O3S | null | null | 2-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]-N,N-dipropyl-6-[3-(trifluoromethyl)phenyl]pyridine-3-sulfonamide | null | null | null |
InChI=1S/C24H28FNOS2/c1-17-7-4-12-23(18(17)2)29-24(26-20-9-5-8-19(25)15-20)13-14-28-22-11-6-10-21(16-22)27-3/h5-6,8-11,13-18,23H,4,7,12H2,1-3H3/b14-13+,26-24? | BGHJJZXUVNNDHQ-SCIIGEQRSA-N | COC1=CC=CC(S\C=C\C(SC2CCCC(C)C2C)=NC2=CC(F)=CC=C2)=C1 | C24H28FNOS2 | null | null | (2E)-1-[(2,3-dimethylcyclohexyl)sulfanyl]-N-(3-fluorophenyl)-3-[(3-methoxyphenyl)sulfanyl]prop-2-en-1-imine | null | null | null |
InChI=1S/C20H23N/c1-19(2,3)14-9-10-18-15(12-14)17-11-13-7-5-6-8-16(13)20(17,4)21-18/h5-10,12,17,21H,11H2,1-4H3 | BGHLMMBMIHLYMW-UHFFFAOYSA-N | CC12C(CC3=CC=CC=C31)C4=C(N2)C=CC(=C4)C(C)(C)C | C20H23N | CC12C(CC3=CC=CC=C31)C4=C(N2)C=CC(=C4)C(C)(C)C | 8-tert-butyl-4b-methyl-9b,10-dihydro-5H-indeno[1,2-b]indole | 8-tert-butyl-4b-methyl-4bH,5H,9bH,10H-indeno[1,2-b]indole | {"alternativeParents":["CHEMONTID:0000027","CHEMONTID:0002458","CHEMONTID:0003899","CHEMONTID:0004139","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001146","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteropolycyclic compounds","subclass":"CHEMONTID:0001146","substituents":["D... | {"cn":1,"de":1,"ep":1,"us":1,"wo":1} | null |
InChI=1S/C18H14F2N8O3S/c1-21-32(30,31)17-15(27-8-22-13-6-10(19)2-4-12(13)16(27)29)24-14-5-3-11(7-26(14)17)28-9-23-18(20)25-28/h2-7,9,21-22H,8H2,1H3 | BGHNGGFOAMGNGL-UHFFFAOYSA-N | CN[S](=O)(=O)C1=C(N=C2C=CC(=CN12)N1C=NC(F)=N1)N1CNC2=CC(F)=CC=C2C1=O | C18H14F2N8O3S | null | null | 6-(3-fluoro-1H-1,2,4-triazol-1-yl)-2-(7-fluoro-4-oxo-1,2,3,4-tetrahydroquinazolin-3-yl)-N-methylimidazo[1,2-a]pyridine-3-sulfonamide | null | null | null |
InChI=1S/C16H15N3O/c1-12-11-18-19(15-5-3-4-10-17-15)16(12)13-6-8-14(20-2)9-7-13/h3-11H,1-2H3 | BGHNSYBHWSJCEF-UHFFFAOYSA-N | CC1=C(N(N=C1)C2=CC=CC=N2)C3=CC=C(C=C3)OC | C16H15N3O | CC1=C(N(N=C1)C2=CC=CC=N2)C3=CC=C(C=C3)OC | 2-[5-(4-methoxyphenyl)-4-methylpyrazol-1-yl]pyridine | 2-[5-(4-methoxyphenyl)-4-methyl-1H-pyrazol-1-yl]pyridine | {"alternativeParents":["CHEMONTID:0002019","CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002006","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat... | null | null |
InChI=1S/C16H11F5N2O3/c1-8-6-22-14(23-7-8)26-10-4-2-3-9-12(10)11(25-13(9)24)5-15(17,18)16(19,20)21/h2-4,6-7,11H,5H2,1H3 | BGHQAGMTQJKQHA-UHFFFAOYSA-N | CC1=CN=C(OC2=C3C(CC(F)(F)C(F)(F)F)OC(=O)C3=CC=C2)N=C1 | C16H11F5N2O3 | null | null | 4-[(5-methylpyrimidin-2-yl)oxy]-3-(2,2,3,3,3-pentafluoropropyl)-1,3-dihydro-2-benzofuran-1-one | null | null | null |
InChI=1S/C60H42N2/c1-4-18-43(19-5-1)44-34-36-48(37-35-44)61(49-38-40-50(41-39-49)62-58-32-14-12-28-55(58)56-29-13-15-33-59(56)62)51-25-16-24-47(42-51)60-53(46-22-8-3-9-23-46)30-17-31-57(60)54-27-11-10-26-52(54)45-20-6-2-7-21-45/h1-42H | BGHSZBNKLPWVAV-UHFFFAOYSA-N | C1=CC=C(C=C1)C1=CC=C(C=C1)N(C1=CC=C(C=C1)N1C2=CC=CC=C2C2=CC=CC=C12)C1=CC(=CC=C1)C1=C(C=CC=C1C1=CC=CC=C1)C1=C(C=CC=C1)C1=CC=CC=C1 | C60H42N2 | C1=CC=C(C=C1)C1=CC=C(C=C1)N(C1=CC=C(C=C1)N1C2=CC=CC=C2C2=CC=CC=C12)C1=CC(=CC=C1)C1=C(C=CC=C1C1=CC=CC=C1)C1=C(C=CC=C1)C1=CC=CC=C1 | null | N-[3-(3-{[1,1'-biphenyl]-2-yl}-[1,1'-biphenyl]-2-yl)phenyl]-N-[4-(9H-carbazol-9-yl)phenyl]-[1,1'-biphenyl]-4-amine | null | null | null |
InChI=1S/C59H104N16O23/c1-10-27(5)44(73-50(88)34(18-19-40(81)82)67-55(93)42(63)30(8)78)56(94)71-38(25-77)53(91)66-32(16-12-14-20-60)48(86)65-33(17-13-15-21-61)49(87)74-45(28(6)11-2)57(95)75-46(31(9)79)58(96)69-36(23-41(83)84)52(90)70-37(24-76)54(92)68-35(22-39(62)80)51(89)64-29(7)47(85)72-43(26(3)4)59(97)98/h26-38,42-4... | BGHWQZFFXVXQJX-AAMOMBNMSA-N | CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(O)=O | C59H104N16O23 | null | null | (4S)-4-{[(1S,2S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-5-amino-1-{[(1S,2S)-1-{[(1S,2R)-1-{[(1S)-1-{[(1S)-1-{[(1S)-2-carbamoyl-1-{[(1S)-1-{[(1S)-1-carboxy-2-methylpropyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-carboxyethyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-2-methylbutyl]carbamoyl}pentyl]c... | null | null | null |
InChI=1S/C22H28ClF3N2O6S/c1-4-6-8-20(29)34-14-28(35(31,32)22(24,25)26)18-13-17(15(3)12-16(18)23)27-10-9-19(21(27)30)33-11-7-5-2/h5,7,12-13,19H,4,6,8-11,14H2,1-3H3 | BGHXKMFDYUKWKM-UHFFFAOYSA-N | CCCCC(=O)OCN(C1=C(Cl)C=C(C)C(=C1)N1CCC(OCC=CC)C1=O)[S](=O)(=O)C(F)(F)F | C22H28ClF3N2O6S | null | null | (N-{5-[3-(but-2-en-1-yloxy)-2-oxopyrrolidin-1-yl]-2-chloro-4-methylphenyl}trifluoromethanesulfonamido)methyl pentanoate | null | null | null |
InChI=1S/C20H23NO5S/c1-11-6-8-16(9-7-11)27(25,26)21-20-12(2)10-17(24)18(13(20)3)19(14(4)22)15(5)23/h6-10,21-22,24H,1-5H3 | BGHYAIMPEUTUIH-UHFFFAOYSA-N | CC(O)=C(C(C)=O)C1=C(C)C(N[S](=O)(=O)C2=CC=C(C)C=C2)=C(C)C=C1O | C20H23NO5S | null | null | N-[4-hydroxy-3-(2-hydroxy-4-oxopent-2-en-3-yl)-2,6-dimethylphenyl]-4-methylbenzene-1-sulfonamide | null | null | null |
InChI=1S/C22H14FN5O/c23-17-13-7-8-14-18(17)28-20(15-9-3-1-4-10-15)19(25-27-28)22-24-21(26-29-22)16-11-5-2-6-12-16/h1-14H | BGIBDXFCXBEFJB-UHFFFAOYSA-N | C1=CC=C(C=C1)C2=C(N=NN2C3=CC=CC=C3F)C4=NC(=NO4)C5=CC=CC=C5 | C22H14FN5O | C1=CC=C(C=C1)C2=C(N=NN2C3=CC=CC=C3F)C4=NC(=NO4)C5=CC=CC=C5 | 5-[1-(2-fluorophenyl)-5-phenyltriazol-4-yl]-3-phenyl-1,2,4-oxadiazole | 5-[1-(2-fluorophenyl)-5-phenyl-1H-1,2,3-triazol-4-yl]-3-phenyl-1,2,4-oxadiazole | {"intermediateNodes":["CHEMONTID:0002924"],"alternativeParents":["CHEMONTID:0003315","CHEMONTID:0001100","CHEMONTID:0001031","CHEMONTID:0004144","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0004150"],"substituents":["Phenyl-1,2,4-oxadiazole","Phenyltriaz... | {"jp":2,"cn":2,"us":1} | null |
InChI=1S/2C12H17N4OS.2C10H14N2.4ClH.H2O4S/c2*1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;2*1-12-7-3-5-10(12)9-4-2-6-11-8-9;;;;;1-5(2,3)4/h2*5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);2*2,4,6,8,10H,3,5,7H2,1H3;4*1H;(H2,1,2,3,4)/q2*+1;;;;;;;/p-2/t;;2*10-;;;;;/m..00...../s1 | BGICCUGRPBMFFT-FANOUHSKSA-L | CC1=C(CCO)SC=[N+]1CC1=CN=C(C)N=C1N.CC1=C(CCO)SC=[N+]1CC1=CN=C(C)N=C1N.[Cl-].[Cl-].O[S](O)(=O)=O.CN1CCC[C@H]1C1=CN=CC=C1.CN1CCC[C@H]1C1=CN=CC=C1.Cl.Cl | C44H66Cl4N12O6S3 | null | null | bis(3-[(2S)-1-methylpyrrolidin-2-yl]pyridine) bis(3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium) sulfuric acid dihydrochloride dichloride | null | null | null |
InChI=1S/C10H11ClO3/c11-8-10(12)14-7-6-13-9-4-2-1-3-5-9/h1-5H,6-8H2 | BGIKAENNYCIKHC-UHFFFAOYSA-N | C1=CC=C(C=C1)OCCOC(=O)CCl | C10H11ClO3 | C1=CC=C(C=C1)OCCOC(=O)CCl | 2-phenoxyethyl 2-chloroacetate | 2-phenoxyethyl 2-chloroacetate | {"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0000128","CHEMONTID:0003001","CHEMONTID:0001238","CHEMONTID:0001137","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0001026"],"substituents":["Phenoxy compound","Phenol ether","Alkyl aryl ether","Mon... | {"se":2,"fi":3,"wo":1,"cn":2,"ep":2,"gb":3,"ca":1,"us":2} | null |
InChI=1S/C24H29N3O6S/c1-15(2)27(34(29,30)18-7-8-19-21(13-18)33-11-10-26(19)3)14-17-12-16-6-9-20(31-4)23(32-5)22(16)25-24(17)28/h6-9,12-13,15H,10-11,14H2,1-5H3,(H,25,28) | BGIKAJIABWMSMN-UHFFFAOYSA-N | COC1=CC=C2C=C(CN(C(C)C)[S](=O)(=O)C3=CC=C4N(C)CCOC4=C3)C(=O)NC2=C1OC | C24H29N3O6S | CC(C)N(CC1=CC2=C(C(=C(C=C2)OC)OC)NC1=O)S(=O)(=O)C3=CC4=C(C=C3)N(CCO4)C | N-[(7,8-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-4-methyl-N-propan-2-yl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide | N-[(7,8-dimethoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-4-methyl-N-(propan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-7-sulfonamide | null | {"ep":1,"wo":2} | null |
InChI=1S/C9H4ClNO5S/c10-7-5-2-1-4(11(14)15)3-6(5)17(16)8(7)9(12)13/h1-3H,(H,12,13) | BGINVGGIDFLESP-UHFFFAOYSA-N | C1=CC2=C(C=C1[N+](=O)[O-])S(=O)C(=C2Cl)C(=O)O | C9H4ClNO5S | C1=CC2=C(C=C1[N+](=O)[O-])S(=O)C(=C2Cl)C(=O)O | 3-chloro-6-nitro-1-oxo-1-benzothiophene-2-carboxylic acid | 3-chloro-6-nitro-1-oxo-1λ⁴-benzothiophene-2-carboxylic acid | {"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002419","CHEMONTID:0004612","CHEMONTID:0003215","CHEMONTID:0001030","CHEMONTID:0002448","CHEMONTID:0003888","CHEMONTID:0004144","CHEMONTID:0003633","CHEMONTID:0001205","CHEMONTID:0001508","CHEMONTID:0000323","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000... | {"us":4} | null |
InChI=1S/C18H20BrNO4/c1-20(8-9-21)18(23)16-11-13(19)6-7-15(16)17(22)12-4-3-5-14(10-12)24-2/h3-7,10-11,17,21-22H,8-9H2,1-2H3 | BGIQZIVBFMBACC-UHFFFAOYSA-N | COC1=CC=CC(=C1)C(O)C1=C(C=C(Br)C=C1)C(=O)N(C)CCO | C18H20BrNO4 | COC1=CC=CC(=C1)C(O)C1=C(C=C(Br)C=C1)C(=O)N(C)CCO | null | 5-bromo-2-[hydroxy(3-methoxyphenyl)methyl]-N-(2-hydroxyethyl)-N-methylbenzamide | null | null | null |
InChI=1S/C17H15N2.2C14H14N.Ir/c1-12(2)13-3-5-14(6-4-13)16-8-7-15-9-10-18-11-17(15)19-16;2*1-11(2)13-8-9-15-14(10-13)12-6-4-3-5-7-12;/h3-5,7-12H,1-2H3;2*3-6,8-11H,1-2H3;/q3*-1;+3/i;2*1D3,2D3,11D; | BGISERNUPUIMHI-PFIZIGTMSA-N | [2H]C([2H])([2H])C([2H])(C1=CC=[N]2C(=C1)C1=CC=CC=[C-]1[Ir+3]2123[C-]4=CC=CC=C4C4=CC(=CC=[N]14)C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])C([2H])([2H])[2H].CC(C)C1=CC=C(C4=CC=C5C=CN=CC5=[N]24)[C-]3=C1 |c:8,10,15,17,24,26,31,61,63,t:6,13,22,29,33,53,55,57,59,66,71,(17.69,9.15,;16.46,8.43,;17.17,7.2,;15.75,7.2,;15.23,9.... | C45H43IrN4 | null | null | null | null | null | null |
InChI=1S/C30H22Br2F3N3O3/c31-20-12-19(13-21(32)14-20)29(30(33,34)35)15-26(38-41-29)24-10-11-25(23-9-5-4-8-22(23)24)28(40)37-17-27(39)36-16-18-6-2-1-3-7-18/h1-14H,15-17H2,(H,36,39)(H,37,40) | BGIXTAFMOPCQOJ-UHFFFAOYSA-N | FC(F)(F)C1(CC(=NO1)C1=CC=C(C(=O)NCC(=O)NCC2=CC=CC=C2)C2=C1C=CC=C2)C1=CC(Br)=CC(Br)=C1 | C30H22Br2F3N3O3 | null | null | N-benzyl-2-({4-[5-(3,5-dibromophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]naphthalen-1-yl}formamido)acetamide | null | null | null |
InChI=1S/C17H16N2O5S/c1-13-12-24-17(14-5-3-2-4-6-14)11-18(13)25(22,23)16-9-7-15(8-10-16)19(20)21/h2-10,12,17H,11H2,1H3 | BGJFIMAXJQBZHB-UHFFFAOYSA-N | CC1=COC(CN1[S](=O)(=O)C1=CC=C(C=C1)[N](=O)=O)C1=CC=CC=C1 | C17H16N2O5S | null | null | 5-methyl-4-(4-nitrobenzenesulfonyl)-2-phenyl-3,4-dihydro-2H-oxazine | null | null | null |
InChI=1S/C10H20N2/c1-12-5-4-8-6-10(11)3-2-9(8)7-12/h8-10H,2-7,11H2,1H3 | BGJRLHJTBVTVFA-UHFFFAOYSA-N | CN1CCC2CC(N)CCC2C1 | C10H20N2 | CN1CCC2CC(CCC2C1)N | 2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-amine | 2-methyl-decahydroisoquinolin-6-amine | {"alternativeParents":["CHEMONTID:0000195","CHEMONTID:0002239","CHEMONTID:0004139","CHEMONTID:0000469","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000053","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic heteropolycyclic compounds","subclass":"CHEMONTID:0000053","substituents":["... | {"ep":1,"us":1,"wo":1} | null |
InChI=1S/C21H17ClF5N5O2S2/c1-10(11-6-7-14(21(25,26)27)18-12(11)8-17(22)36-18)28-34-9-13-15(32-20(33)31(2)29-30-32)4-3-5-16(13)35-19(23)24/h3-7,17,19H,8-9H2,1-2H3 | BGJWJCYIDQDSRR-UHFFFAOYSA-N | CN1N=NN(C1=O)C1=C(CON=C(C)C2=C3CC(Cl)SC3=C(C=C2)C(F)(F)F)C(SC(F)F)=CC=C1 | C21H17ClF5N5O2S2 | null | null | 1-(2-{[({1-[2-chloro-7-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-4-yl]ethylidene}amino)oxy]methyl}-3-[(difluoromethyl)sulfanyl]phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C15H28O3Si/c1-6-12-15(14(16)17-7-2,18-19(3,4)5)13-10-8-9-11-13/h6,13H,1,7-12H2,2-5H3/t15-/m0/s1 | BGJWPIVSWSBZQG-HNNXBMFYSA-N | CCOC(=O)[C@@](CC=C)(O[Si](C)(C)C)C1CCCC1 | C15H28O3Si | null | null | ethyl (2S)-2-cyclopentyl-2-[(trimethylsilyl)oxy]pent-4-enoate | null | null | null |
InChI=1S/C46H44N6O3/c1-3-55-42(53)31-45(54)30-16-15-25-41-43(45)51(33(2)47-41)32-34-26-28-35(29-27-34)39-23-13-14-24-40(39)44-48-49-50-52(44)46(36-17-7-4-8-18-36,37-19-9-5-10-20-37)38-21-11-6-12-22-38/h4-14,17-24,26-29,54H,3,15-16,25,30-32H2,1-2H3 | BGKBSRLMOUUNBH-UHFFFAOYSA-N | CCOC(=O)CC1(O)CCCCC2=C1N(CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1C(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)C(C)=N2 | C46H44N6O3 | CCOC(=O)CC1(O)CCCCC2=C1N(CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1C(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)C(C)=N2 | null | ethyl 2-[4-hydroxy-2-methyl-3-({2'-[1-(triphenylmethyl)-1H-1,2,3,4-tetrazol-5-yl]-[1,1'-biphenyl]-4-yl}methyl)-3H,4H,5H,6H,7H,8H-cyclohepta[d]imidazol-4-yl]acetate | null | null | null |
InChI=1S/C25H30O/c1-3-5-6-7-8-9-14-23-21(12-4-2)22-13-10-11-15-24(22)25(23)18-16-20(26)17-19-25/h4,10-11,13,15-19H,2-3,5-9,12,14H2,1H3 | BGKDBHAZCMPUKW-UHFFFAOYSA-N | CCCCCCCCC1=C(CC=C)C2=CC=CC=C2C11C=CC(=O)C=C1 | C25H30O | null | null | 2'-octyl-3'-(prop-2-en-1-yl)spiro[cyclohexane-1,1'-indene]-2,5-dien-4-one | null | null | null |
InChI=1S/C23H31BrN2O5/c1-4-17-12-18(24)11-15(2)19(17)20-21(27)23(6-8-25(29-3)9-7-23)26(22(20)28)31-14-16-5-10-30-13-16/h11-12,16,27H,4-10,13-14H2,1-3H3 | BGKDQSSBHRQTBM-UHFFFAOYSA-N | CCC1=C(C2=C(O)C3(CCN(CC3)OC)N(OCC3CCOC3)C2=O)C(C)=CC(Br)=C1 | C23H31BrN2O5 | null | null | 3-(4-bromo-2-ethyl-6-methylphenyl)-4-hydroxy-8-methoxy-1-[(oxolan-3-yl)methoxy]-1,8-diazaspiro[4.5]dec-3-en-2-one | null | null | null |
InChI=1S/C31H31BrN6O3/c1-3-23-12-7-13-28(38-31(39)37(2)35-36-38)26(23)20-40-29-15-14-25(17-27(29)32)30(24-10-4-5-11-24)34-41-19-22-9-6-8-21(16-22)18-33/h6-9,12-17,24H,3-5,10-11,19-20H2,1-2H3 | BGKGKDXOTAOAMO-UHFFFAOYSA-N | CCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(Br)C=C(C=C1)C(=NOCC1=CC(=CC=C1)C#N)C1CCCC1 | C31H31BrN6O3 | null | null | 3-[({[(3-bromo-4-{[2-ethyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}phenyl)(cyclopentyl)methylidene]amino}oxy)methyl]benzonitrile | null | null | null |
InChI=1S/C19H19N3O3/c1-25-14-17-18(23)21(12-15-8-4-2-5-9-15)19(24)22(20-17)13-16-10-6-3-7-11-16/h2-11H,12-14H2,1H3 | BGKGLLFGXNCSJP-UHFFFAOYSA-N | COCC1=NN(CC2=CC=CC=C2)C(=O)N(CC2=CC=CC=C2)C1=O | C19H19N3O3 | COCC1=NN(CC2=CC=CC=C2)C(=O)N(CC2=CC=CC=C2)C1=O | null | 2,4-dibenzyl-6-(methoxymethyl)-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione | null | null | null |
InChI=1S/C21H17ClN2O5S/c1-11-7-18(22)16(15-6-4-5-14(8-15)10-23)9-17(11)21(24(27)28)19(25)12(2)30(29)13(3)20(21)26/h4-9,12-13H,1-3H3 | BGKHBPCUSMXICI-UHFFFAOYSA-N | CC1C(=O)C(C(=O)C(C)[S]1=O)(C1=CC(=C(Cl)C=C1C)C1=CC(=CC=C1)C#N)[N](=O)=O | C21H17ClN2O5S | null | null | 2'-chloro-5'-(2,6-dimethyl-4-nitro-1,3,5-trioxo-1λ⁴-thian-4-yl)-4'-methyl-[1,1'-biphenyl]-3-carbonitrile | null | null | null |
InChI=1S/C16H15NO7S.Na/c1-23-14-8-4-11(9-15(14)24-2)3-5-12-6-7-13(17(18)19)10-16(12)25(20,21)22;/h3-10H,1-2H3,(H,20,21,22); | BGKIESAUNPCVQI-UHFFFAOYSA-N | [Na].COC1=C(OC)C=C(C=CC2=C(C=C(C=C2)[N](=O)=O)[S](O)(=O)=O)C=C1 | C16H15NNaO7S | null | null | 2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-nitrobenzene-1-sulfonic acid sodium | null | null | null |
InChI=1S/C41H30O12/c1-47-40(46)34-32(50-36(42)24-13-5-2-6-14-24)33(51-37(43)25-15-7-3-8-16-25)35(52-38(44)26-17-9-4-10-18-26)41(53-34)48-27-21-22-29-28-19-11-12-20-30(28)39(45)49-31(29)23-27/h2-23,32-35,41H,1H3/t32-,33-,34-,35+,41+/m0/s1 | BGKJTBCBZGKPPC-MXXPMXIISA-N | COC(=O)[C@H]1O[C@@H](OC2=CC=C3C(OC(=O)C4=CC=CC=C34)=C2)[C@H](OC(=O)C2=CC=CC=C2)[C@@H](OC(=O)C2=CC=CC=C2)[C@@H]1OC(=O)C1=CC=CC=C1 | C41H30O12 | null | null | methyl (2S,3S,4S,5R,6S)-3,4,5-tris(benzoyloxy)-6-({6-oxo-6H-benzo[c]chromen-3-yl}oxy)oxane-2-carboxylate | null | null | null |
InChI=1S/C21H24FN3S/c1-4-20-23-24-21(25(20)18-13-9-15(2)10-14-18)26-16(3)11-12-17-7-5-6-8-19(17)22/h5-10,13-14,16H,4,11-12H2,1-3H3 | BGKSDNPFSVACOM-UHFFFAOYSA-N | CCC1=NN=C(SC(C)CCC2=C(F)C=CC=C2)N1C1=CC=C(C)C=C1 | C21H24FN3S | null | null | 3-ethyl-5-{[4-(2-fluorophenyl)butan-2-yl]sulfanyl}-4-(4-methylphenyl)-4H-1,2,4-triazole | null | null | null |
InChI=1S/C25H25FN4OS/c1-25(2,20-5-4-12-27-14-20)24(30-29-16-23-28-15-22(26)32-23)18-9-6-17(7-10-18)8-11-19-13-21(19)31-3/h4-7,9-10,12,14-15,19,21,29H,13,16H2,1-3H3 | BGKSWGWVDXZFHI-UHFFFAOYSA-N | COC1CC1C#CC1=CC=C(C=C1)C(=NNCC1=NC=C(F)S1)C(C)(C)C1=CN=CC=C1 | C25H25FN4OS | null | null | 3-(1-{2-[(5-fluoro-1,3-thiazol-2-yl)methyl]hydrazin-1-ylidene}-1-{4-[2-(2-methoxycyclopropyl)ethynyl]phenyl}-2-methylpropan-2-yl)pyridine | null | null | null |
InChI=1S/C12H18O6/c1-7(13)18-9-6-4-5-8(11(14)16-2)10(9)12(15)17-3/h8-10H,4-6H2,1-3H3/t8-,9-,10+/m1/s1 | BGKUVWKUPIAAKG-DSXMZJPESA-N | COC(=O)[C@@H]1CCC[C@@H](OC(C)=O)[C@H]1C(=O)OC | C12H18O6 | COC(=O)C1CCCC(OC(C)=O)C1C(=O)OC | null | 1,2-dimethyl (1R,2S,3R)-3-(acetyloxy)cyclohexane-1,2-dicarboxylate | null | null | null |
InChI=1S/C18H14ClN3O/c1-2-11-5-3-4-6-13(11)18-21-17(22-23-18)16-14(12-7-8-12)9-20-10-15(16)19/h2-6,9-10,12H,1,7-8H2 | BGKVLFCALRRCPP-UHFFFAOYSA-N | ClC1=C(C2=NOC(=N2)C2=C(C=C)C=CC=C2)C(=CN=C1)C1CC1 | C18H14ClN3O | null | null | 3-chloro-5-cyclopropyl-4-[5-(2-ethenylphenyl)-1,2,4-oxadiazol-3-yl]pyridine | null | null | null |
InChI=1S/C8H13I/c1-4-5-8(6-9)7(2)3/h4,8H,1-2,5-6H2,3H3/t8-/m0/s1 | BGKXKDLTMDVBMT-QMMMGPOBSA-N | CC(=C)[C@H](CI)CC=C | C8H13I | CC(=C)C(CC=C)CI | (3R)-3-(iodomethyl)-2-methylhexa-1,5-diene | (3R)-3-(iodomethyl)-2-methylhexa-1,5-diene | null | null | null |
InChI=1S/C11H13NO/c1-8-4-3-5-10(6-8)12-9(2)7-11(12)13/h3-6,9H,7H2,1-2H3 | BGLCQTZXIXSMQH-UHFFFAOYSA-N | CC1CC(=O)N1C1=CC(C)=CC=C1 | C11H13NO | CC1CC(=O)N1C2=CC=CC(=C2)C | 4-methyl-1-(3-methylphenyl)azetidin-2-one | 4-methyl-1-(3-methylphenyl)azetidin-2-one | null | null | null |
InChI=1S/C27H37NOS2/c1-7-11-23(17-16-20(2)3)31-26(28-24-14-8-9-15-25(24)29-6)18-19-30-27-21(4)12-10-13-22(27)5/h8-10,12-15,18-20,23H,7,11,16-17H2,1-6H3/b19-18+,28-26? | BGLFJISXRMAPKB-HMDSLBOWSA-N | CCCC(CCC(C)C)SC(\C=C\SC1=C(C)C=CC=C1C)=NC1=C(OC)C=CC=C1 | C27H37NOS2 | null | null | (2E)-3-[(2,6-dimethylphenyl)sulfanyl]-N-(2-methoxyphenyl)-1-[(7-methyloctan-4-yl)sulfanyl]prop-2-en-1-imine | null | null | null |
InChI=1S/C24H22ClNO4/c1-3-29-11-15-10-18-20-21(24(15)30-18)23(28)19(22(20)27)16-5-4-13(9-17(16)25)14-6-7-26-12(2)8-14/h4-10,18,20-21,24,27H,3,11H2,1-2H3 | BGLGEMIFVCMLMF-UHFFFAOYSA-N | CCOCC1=CC2OC1C1C2C(O)=C(C1=O)C1=C(Cl)C=C(C=C1)C1=CC=NC(C)=C1 | C24H22ClNO4 | CCOCC1=CC2OC1C1C2C(O)=C(C1=O)C1=C(Cl)C=C(C=C1)C1=CC=NC(C)=C1 | null | 4-[2-chloro-4-(2-methylpyridin-4-yl)phenyl]-9-(ethoxymethyl)-5-hydroxy-10-oxatricyclo[5.2.1.0²,⁶]deca-4,8-dien-3-one | null | null | null |
InChI=1S/C27H36F2N6O3S/c1-18(2)39(37,38)33-20-4-5-21(22(17-20)34-12-8-26(6-7-26)9-13-34)24(36)31-23-16-19(3)30-25(32-23)35-14-10-27(28,29)11-15-35/h4-5,16-18,33H,6-15H2,1-3H3,(H,30,31,32,36) | BGLHNCPABZNIBS-UHFFFAOYSA-N | CC1=CC(=NC(=N1)N2CCC(CC2)(F)F)NC(=O)C3=C(C=C(C=C3)NS(=O)(=O)C(C)C)N4CCC5(CC5)CC4 | C27H36F2N6O3S | Cc1cc(NC(=O)c2ccc(NS(=O)(=O)C(C)C)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1 | 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(propan-2-ylsulfonylamino)benzamide | 2-{6-azaspiro[2.5]octan-6-yl}-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(propane-2-sulfonamido)benzamide | null | null | null |
InChI=1S/C19H20F3NO4.C16H14N2O4S/c1-3-4-11-25-18(24)13(2)26-15-6-8-16(9-7-15)27-17-10-5-14(12-23-17)19(20,21)22;1-9-13(10-6-4-5-7-12(10)23-9)14-11(22-16(20)21-3)8-17-18(2)15(14)19/h5-10,12-13H,3-4,11H2,1-2H3;4-8H,1-3H3 | BGLKRXIESLHSTD-UHFFFAOYSA-N | COC(=O)OC1=C(C2=C(C)SC3=CC=CC=C23)C(=O)N(C)N=C1.CCCCOC(=O)C(C)OC1=CC=C(OC2=CC=C(C=N2)C(F)(F)F)C=C1 | C35H34F3N3O8S | null | null | butyl 2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate; methyl 1-methyl-5-(2-methyl-1-benzothiophen-3-yl)-6-oxo-1,6-dihydropyridazin-4-yl carbonate | null | null | null |
InChI=1S/C22H24BrFN4O3/c1-12-10-19(13(2)9-15(12)20-14(3)21(24)27(5)26-20)31-11-16-17(23)7-6-8-18(16)28(30)22(29)25-4/h6-10,30H,11H2,1-5H3,(H,25,29) | BGLKZZXPNSFWBD-UHFFFAOYSA-N | CNC(=O)N(O)C1=C(COC2=CC(C)=C(C=C2C)C2=NN(C)C(F)=C2C)C(Br)=CC=C1 | C22H24BrFN4O3 | null | null | 1-(3-bromo-2-{[4-(5-fluoro-1,4-dimethyl-1H-pyrazol-3-yl)-2,5-dimethylphenoxy]methyl}phenyl)-1-hydroxy-3-methylurea | null | null | null |
InChI=1S/C25H25NO3/c1-19(20-10-4-2-5-11-20)26-24(21-12-6-3-7-13-21)16-25(29-26)27-17-22-14-8-9-15-23(22)18-28-25/h2-15,19,24H,16-18H2,1H3/t19-,24+/m1/s1 | BGLOYBHGJLOCRJ-DVECYGJZSA-N | C[C@@H](N1OC2(C[C@H]1C1=CC=CC=C1)OCC1=CC=CC=C1CO2)C1=CC=CC=C1 | C25H25NO3 | CC(N1OC2(CC1C1=CC=CC=C1)OCC1=CC=CC=C1CO2)C1=CC=CC=C1 | null | (4'S)-4'-phenyl-5'-[(1R)-1-phenylethyl]-1,5-dihydrospiro[2,4-benzodioxepine-3,2'-[1,5]oxazolidine] | null | null | null |
InChI=1S/C20H18F3N3O4S2/c21-20(22,23)30-13-10-15(18(24)27)17-16(11-13)31-19(25-17)12-6-8-26(9-7-12)32(28,29)14-4-2-1-3-5-14/h1-5,10-12H,6-9H2,(H2,24,27) | BGLUDKRIOFHZFC-UHFFFAOYSA-N | NC(=O)C1=C2N=C(SC2=CC(OC(F)(F)F)=C1)C1CCN(CC1)[S](=O)(=O)C1=CC=CC=C1 | C20H18F3N3O4S2 | null | null | 2-[1-(benzenesulfonyl)piperidin-4-yl]-6-(trifluoromethoxy)-1,3-benzothiazole-4-carboxamide | null | null | null |
InChI=1S/C11H10Br3NO3/c1-7(16)18-9-5-3-2-4-8(9)6-15-10(17)11(12,13)14/h2-6,10,17H,1H3 | BGLVEOMCTCHVDC-UHFFFAOYSA-N | CC(=O)OC1=C(C=NC(O)C(Br)(Br)Br)C=CC=C1 | C11H10Br3NO3 | null | null | 2-{[(2,2,2-tribromo-1-hydroxyethyl)imino]methyl}phenyl acetate | null | null | null |
InChI=1S/C24H19BrF2N4O/c1-14(2)31-13-16(12-29-31)18-7-5-15(10-21(18)27)19-11-17(26)6-8-22(19)30-24(32)23-20(25)4-3-9-28-23/h3-14H,1-2H3,(H,30,32) | BGLVWWWFJDIJCX-UHFFFAOYSA-N | CC(C)N1C=C(C=N1)C1=C(F)C=C(C=C1)C1=C(NC(=O)C2=C(Br)C=CC=N2)C=CC(F)=C1 | C24H19BrF2N4O | null | null | 3-bromo-N-{3',5-difluoro-4'-[1-(propan-2-yl)-1H-pyrazol-4-yl]-[1,1'-biphenyl]-2-yl}pyridine-2-carboxamide | null | null | null |
InChI=1S/C36H40N4O7S/c1-7-47-32-12-9-27(44-4)21-30(32)36(39-19-18-38(23-25(39)3)26-14-16-37-17-15-26)29-20-24(2)8-11-31(29)40(35(36)41)48(42,43)34-13-10-28(45-5)22-33(34)46-6/h8-17,20-22,25H,7,18-19,23H2,1-6H3/t25-,36?/m0/s1 | BGLZBFIUNMUZPX-XFCCSEHESA-N | CCOC1=C(C=C(OC)C=C1)C1(N2CCN(C[C@@H]2C)C2=CC=NC=C2)C(=O)N(C2=CC=C(C)C=C12)[S](=O)(=O)C1=C(OC)C=C(OC)C=C1 | C36H40N4O7S | CCOC1=C(C=C(OC)C=C1)C1(N2CCN(CC2C)C2=CC=NC=C2)C(=O)N(C2=CC=C(C)C=C12)S(=O)(=O)C1=C(OC)C=C(OC)C=C1 | null | 1-(2,4-dimethoxybenzenesulfonyl)-3-(2-ethoxy-5-methoxyphenyl)-5-methyl-3-[(2S)-2-methyl-4-(pyridin-4-yl)piperazin-1-yl]-2,3-dihydro-1H-indol-2-one | null | null | null |
InChI=1S/C30H26ClF4N5O4S/c1-16-5-7-18(8-6-16)30(42)44-25-19(3-2-4-20(25)31)28(41)36-23-15-43-29(37-23)17-9-11-39(12-10-17)24(45)14-40-22(27(34)35)13-21(38-40)26(32)33/h2-8,13,15,17,26-27H,9-12,14H2,1H3,(H,36,41) | BGMIFHYXEWKQSB-UHFFFAOYSA-N | CC1=CC=C(C=C1)C(=O)OC1=C(C=CC=C1Cl)C(=O)NC1=COC(=N1)C1CCN(CC1)C(=S)CN1N=C(C=C1C(F)F)C(F)F | C30H26ClF4N5O4S | null | null | 2-{[2-(1-{2-[3,5-bis(difluoromethyl)-1H-pyrazol-1-yl]ethanethioyl}piperidin-4-yl)-1,3-oxazol-4-yl]carbamoyl}-6-chlorophenyl 4-methylbenzoate | null | null | null |
InChI=1S/C30H30F3N7O/c1-41-25-14-24(30(31,32)33)38-40(25)22-11-10-21-16-39-12-4-6-20-15-34-28(37-29(20)39)26-23(7-3-2-5-19(21)13-22)35-17-36-27(26)18-8-9-18/h10-11,13-15,17-18H,2-9,12,16H2,1H3 | BGMNXFAGUQJJAK-UHFFFAOYSA-N | COC1=CC(=NN1C1=CC=C2CN3CCCC4=CN=C(N=C34)C3=C(N=CN=C3CCCCC2=C1)C1CC1)C(F)(F)F | C30H30F3N7O | COC1=CC(=NN1C1=CC=C2CN3CCCC4=CN=C(N=C34)C3=C(N=CN=C3CCCCC2=C1)C1CC1)C(F)(F)F | null | 3-cyclopropyl-14-[5-methoxy-3-(trifluoromethyl)-1H-pyrazol-1-yl]-4,6,19,25,26-pentaazapentacyclo[17.6.2.0²,⁷.0¹²,¹⁷.0²³,²⁷]heptacosa-1(25),2,4,6,12,14,16,23,26-nonaene | null | null | null |
InChI=1S/C19H20F4N4O4/c1-4-26(3)27(9-19(21,22)23)18(29)10-30-16(28)12-5-6-13(20)15(14(12)18)31-17-24-7-11(2)8-25-17/h5-8,29H,4,9-10H2,1-3H3 | BGMOTGHCNVOTMJ-UHFFFAOYSA-N | CCN(C)N(CC(F)(F)F)C1(O)COC(=O)C2=CC=C(F)C(OC3=NC=C(C)C=N3)=C12 | C19H20F4N4O4 | null | null | 4-[2-ethyl-2-methyl-1-(2,2,2-trifluoroethyl)hydrazin-1-yl]-6-fluoro-4-hydroxy-5-[(5-methylpyrimidin-2-yl)oxy]-3,4-dihydro-1H-2-benzopyran-1-one | null | null | null |
InChI=1S/C16H12F8N2O3S/c1-3-30(28,29)11-4-9(15(19,20)21)6-25-13(11)26-7-8(2)10(5-12(26)27)14(17,18)16(22,23)24/h4-7H,3H2,1-2H3 | BGMSCKXSSDNAAN-UHFFFAOYSA-N | CC[S](=O)(=O)C1=C(N=CC(=C1)C(F)(F)F)N1C=C(C)C(=CC1=O)C(F)(F)C(F)(F)F | C16H12F8N2O3S | null | null | 3'-(ethanesulfonyl)-5-methyl-4-(1,1,2,2,2-pentafluoroethyl)-5'-(trifluoromethyl)-2H-[1,2'-bipyridin]-2-one | null | null | null |
InChI=1S/C35H38BrN5O5/c1-35(2,3)46-34(43)40-30(19-24-21-38-32-26(24)6-5-7-28(32)36)31(20-37)39-29-13-10-23(18-27(29)33(42)44-4)22-8-11-25(12-9-22)41-14-16-45-17-15-41/h5-13,18,21,30-31,38-39H,14-17,19H2,1-4H3,(H,40,43)/t30-,31+/m0/s1 | BGMUPYGAMNTVOO-IOWSJCHKSA-N | COC(=O)C1=C(N[C@H](C#N)[C@H](CC2=CNC3=C(Br)C=CC=C23)NC(=O)OC(C)(C)C)C=CC(=C1)C1=CC=C(C=C1)N1CCOCC1 | C35H38BrN5O5 | COC(=O)C1=C(NC(C#N)C(CC2=CNC3=C(Br)C=CC=C23)NC(=O)OC(C)(C)C)C=CC(=C1)C1=CC=C(C=C1)N1CCOCC1 | null | methyl 4-{[(1S,2S)-3-(7-bromo-1H-indol-3-yl)-2-{[(tert-butoxy)carbonyl]amino}-1-cyanopropyl]amino}-4'-(morpholin-4-yl)-[1,1'-biphenyl]-3-carboxylate | null | null | null |
InChI=1S/C38H64O5/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-25-42-38(41)29-43-37-22-19-20-30-26-34-31(27-35(30)37)28-36(40)33(34)24-23-32(39)21-17-6-4-2/h19-20,22,31-34,36,39-40H,3-18,21,23-29H2,1-2H3/t31-,32-,33+,34-,36+/m0/s1 | BGMUVSGQQOASHB-VNOFEJHXSA-N | [H][C@]12C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]1([H])CC1=CC=CC(OCC(=O)OCCCCCCCCCCCCCCC)=C1C2 | C38H64O5 | [H]C12CC(O)C(CCC(O)CCCCC)C1([H])CC1=CC=CC(OCC(=O)OCCCCCCCCCCCCCCC)=C1C2 | null | pentadecyl 2-{[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-1H,2H,3H,3aH,4H,9H,9aH-cyclopenta[b]naphthalen-5-yl]oxy}acetate | null | null | null |
InChI=1S/C18H15N7O4S3/c1-29-12-6-2-10(3-7-12)15-23-25-18(30-15)21-17-20-14(26)16(31-17)24-22-11-4-8-13(9-5-11)32(19,27)28/h2-9,16H,1H3,(H2,19,27,28)(H,20,21,25,26) | BGMVUCGZIBSJIT-UHFFFAOYSA-N | COC1=CC=C(C=C1)C1=NN=C(NC2=NC(=O)C(S2)N=NC2=CC=C(C=C2)[S](N)(=O)=O)S1 | C18H15N7O4S3 | COC1=CC=C(C=C1)C1=NN=C(NC2=NC(=O)C(S2)N=NC2=CC=C(C=C2)S(N)(=O)=O)S1 | null | 4-[2-(2-{[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino}-4-oxo-4,5-dihydro-1,3-thiazol-5-yl)diazen-1-yl]benzene-1-sulfonamide | null | null | null |
InChI=1S/C36H42FN3O7/c1-44-28-17-13-26(14-18-28)36(25-11-7-5-8-12-25,27-15-19-29(45-2)20-16-27)46-23-30-32(41)31(37)34(47-30)40-22-24(33(42)39-35(40)43)10-6-3-4-9-21-38/h5,7-8,11-20,22,30-32,34,41H,3-4,6,9-10,21,23,38H2,1-2H3,(H,39,42,43)/t30-,31-,32-,34-/m1/s1 | BGMXWGCDOHJBSI-UKNNOAMWSA-N | COC1=CC=C(C=C1)C(OC[C@H]1O[C@H]([C@H](F)[C@@H]1O)N1C=C(CCCCCCN)C(=O)NC1=O)(C1=CC=CC=C1)C1=CC=C(OC)C=C1 | C36H42FN3O7 | null | null | 5-(6-aminohexyl)-1-[(2R,3R,4R,5R)-5-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-3-fluoro-4-hydroxyoxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione | null | null | null |
InChI=1S/C11H16INO2/c1-7(13)4-8-5-11(15-3)9(12)6-10(8)14-2/h5-7H,4,13H2,1-3H3/t7-/m0/s1 | BGMZUEKZENQUJY-ZETCQYMHSA-N | COC1=CC(C[C@H](C)N)=C(OC)C=C1I | C11H16INO2 | COc1cc(C[C@H](C)N)c(OC)cc1I | (2S)-1-(4-iodo-2,5-dimethoxyphenyl)propan-2-amine | (2S)-1-(4-iodo-2,5-dimethoxyphenyl)propan-2-amine | {"alternativeParents":["CHEMONTID:0004111","CHEMONTID:0002811","CHEMONTID:0004742","CHEMONTID:0000138","CHEMONTID:0001101","CHEMONTID:0003899","CHEMONTID:0000128","CHEMONTID:0001032","CHEMONTID:0004557","CHEMONTID:0001518","CHEMONTID:0000469","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000188","intermediateNodes":[... | {"ca":2,"ep":12,"us":14,"wo":3} | null |
InChI=1S/C28H46FNO3/c1-4-32-28(31)33-27-22(2)25(30-26(23(27)3)24-19-20-24)18-16-14-12-10-8-6-5-7-9-11-13-15-17-21-29/h24H,4-21H2,1-3H3 | BGNAQIYYQIGCQO-UHFFFAOYSA-N | CCOC(=O)OC1=C(C)C(CCCCCCCCCCCCCCCF)=NC(C2CC2)=C1C | C28H46FNO3 | null | null | 2-cyclopropyl-6-(15-fluoropentadecyl)-3,5-dimethylpyridin-4-yl ethyl carbonate | null | null | null |
InChI=1S/C25H24ClFN2O4S/c1-33-22-12-14-23(15-13-22)34(31,32)29(21-10-6-19(26)7-11-21)17-25(30)28-16-2-3-24(28)18-4-8-20(27)9-5-18/h4-15,24H,2-3,16-17H2,1H3 | BGNDCDILODQBFZ-UHFFFAOYSA-N | COC1=CC=C(C=C1)[S](=O)(=O)N(CC(=O)N1CCCC1C1=CC=C(F)C=C1)C1=CC=C(Cl)C=C1 | C25H24ClFN2O4S | COC1=CC=C(C=C1)S(=O)(=O)N(CC(=O)N2CCCC2C3=CC=C(C=C3)F)C4=CC=C(C=C4)Cl | N-(4-chlorophenyl)-N-[2-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-4-methoxybenzenesulfonamide | N-(4-chlorophenyl)-N-{2-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl}-4-methoxybenzene-1-sulfonamide | {"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000031","CHEMONTID:0000038","CHEMONTID:0000060","CHEMONTID:0004233","CHEMONTID:0000138","CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0003023","CHEMONTID:0001099","CHEMONTID:0001100","CHEMONTID:0000128","CHEMONTID:0001031","CHEMONTID:0001030","CHEMONTID:000... | {"jp":2,"wo":1,"cn":1,"ep":2,"ca":2,"us":2} | null |
InChI=1S/C23H18ClFN6O4S/c1-27-36(34,35)18-8-3-2-5-15(18)13-9-11-14(12-10-13)28-22(33)21-29-23(25)30-31(21)17-7-4-6-16(24)19(17)20(26)32/h2-12,27H,1H3,(H2,26,32)(H,28,33) | BGNFJBMFGSEFCI-UHFFFAOYSA-N | CN[S](=O)(=O)C1=C(C=CC=C1)C1=CC=C(NC(=O)C2=NC(F)=NN2C2=C(C(N)=O)C(Cl)=CC=C2)C=C1 | C23H18ClFN6O4S | CNS(=O)(=O)C1=C(C=CC=C1)C1=CC=C(NC(=O)C2=NC(F)=NN2C2=C(C(N)=O)C(Cl)=CC=C2)C=C1 | null | 1-(2-carbamoyl-3-chlorophenyl)-3-fluoro-N-[2'-(methylsulfamoyl)-[1,1'-biphenyl]-4-yl]-1H-1,2,4-triazole-5-carboxamide | null | null | null |
InChI=1S/C17H20FN3/c1-19-17-13-8-11(18)5-6-15(13)20-16-9-12-4-2-3-7-21(12)10-14(16)17/h5-6,8,12H,2-4,7,9-10H2,1H3,(H,19,20) | BGNHZIMWFFYEIF-UHFFFAOYSA-N | CNC1=C2CN3CCCCC3CC2=NC2=CC=C(F)C=C12 | C17H20FN3 | CNC1=C2CN3CCCCC3CC2=NC4=C1C=C(C=C4)F | 2-fluoro-N-methyl-6a,7,8,9,10,12-hexahydro-6H-quinolino[2,3-b]quinolizin-13-amine | 2-fluoro-N-methyl-6a,7,8,9,10,12-hexahydro-6H-5,11-diazatetracen-13-amine | {"alternativeParents":["CHEMONTID:0004403","CHEMONTID:0001857","CHEMONTID:0002458","CHEMONTID:0003899","CHEMONTID:0000283","CHEMONTID:0000195","CHEMONTID:0002448","CHEMONTID:0001031","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0004139","CHEMONTID:0001517","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004537","... | null | null |
InChI=1S/C29H40N2O7S/c1-4-7-18-39(34,35)31(5-2)15-14-30-20-24(22-10-13-25-26(19-22)38-17-16-37-25)27(29(32)33)28(30)21-8-11-23(12-9-21)36-6-3/h8-13,19,24,27-28H,4-7,14-18,20H2,1-3H3,(H,32,33)/t24-,27-,28+/m1/s1 | BGNICZNGIGGSSA-RTVRTQBESA-N | CCCC[S](=O)(=O)N(CC)CCN1C[C@@H]([C@H]([C@@H]1C1=CC=C(OCC)C=C1)C(O)=O)C1=CC=C2OCCOC2=C1 | C29H40N2O7S | null | null | (2R,3R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-ethoxyphenyl)-1-[2-(N-ethylbutane-1-sulfonamido)ethyl]pyrrolidine-3-carboxylic acid | null | null | null |
InChI=1S/C15H23NO5/c1-4-20-12(18)14-7-6-8-15(11(14)17,10-16(3)9-14)13(19)21-5-2/h4-10H2,1-3H3 | BGNIDLVJKNWEAV-UHFFFAOYSA-N | CCOC(=O)C12CCCC(CN(C)C1)(C(=O)OCC)C2=O | C15H23NO5 | CCOC(=O)C12CCCC(C1=O)(CN(C2)C)C(=O)OCC | diethyl 3-methyl-9-oxo-3-azabicyclo[3.3.1]nonane-1,5-dicarboxylate | 1,5-diethyl 3-methyl-9-oxo-3-azabicyclo[3.3.1]nonane-1,5-dicarboxylate | {"alternativeparents":["CHEMONTID:0001581","CHEMONTID:0000346","CHEMONTID:0002239","CHEMONTID:0000118","CHEMONTID:0001238","CHEMONTID:0000347","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0003940","CHEMONTID:0004150"],"class":"CHEMONTID:0000195","directparent":"CHEMONTID:0002411","intermediatenodes":[],"kingdom":... | null | null |
InChI=1S/C30H35N3O3/c1-20-13-26(35-18-21(2)33-17-27-15-25(33)19-36-27)10-12-28(20)29-11-9-24(32-22(29)3)14-30(34)31-16-23-7-5-4-6-8-23/h4-13,21,25,27H,14-19H2,1-3H3,(H,31,34) | BGNLFWRLJBOYCV-UHFFFAOYSA-N | CC(COC1=CC(C)=C(C=C1)C1=C(C)N=C(CC(=O)NCC2=CC=CC=C2)C=C1)N1CC2CC1CO2 | C30H35N3O3 | null | null | N-benzyl-2-{6-methyl-5-[2-methyl-4-(2-{2-oxa-5-azabicyclo[2.2.1]heptan-5-yl}propoxy)phenyl]pyridin-2-yl}acetamide | null | null | null |
InChI=1S/C23H32N6O7S/c1-37-7-6-17(23(35)36)28-19(31)11-27-22(34)18(29-20(32)10-26-21(33)15(24)12-30)8-13-9-25-16-5-3-2-4-14(13)16/h2-5,9,15,17-18,25,30H,6-8,10-12,24H2,1H3,(H,26,33)(H,27,34)(H,28,31)(H,29,32)(H,35,36)/t15-,17-,18-/m0/s1 | BGNMCTCFHXNVIT-SZMVWBNQSA-N | CSCC[C@H](NC(=O)CNC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)CNC(=O)[C@@H](N)CO)C(O)=O | C23H32N6O7S | null | null | (2S)-2-{2-[(2S)-2-{2-[(2S)-2-amino-3-hydroxypropanamido]acetamido}-3-(1H-indol-3-yl)propanamido]acetamido}-4-(methylsulfanyl)butanoic acid | null | null | null |
InChI=1S/C19H19N3O4/c1-5-16(23)14(9-20)17(24)15-10-21-19(26-4)22(18(15)25)13-7-11(2)6-12(3)8-13/h6-8,10,23H,5H2,1-4H3 | BGNPFVHGKWDNMV-UHFFFAOYSA-N | CCC(O)=C(C#N)C(=O)C1=CN=C(OC)N(C2=CC(C)=CC(C)=C2)C1=O | C19H19N3O4 | null | null | 2-[1-(3,5-dimethylphenyl)-2-methoxy-6-oxo-1,6-dihydropyrimidine-5-carbonyl]-3-hydroxypent-2-enenitrile | null | null | null |
InChI=1S/C19H10F9IN6O4S2/c1-2-41(38,39)15-13(32-11-5-4-10(29)33-34(11)15)35-14(36)8-3-6-12(31-9(8)7-30-35)40(37)19(27,28)17(22,23)16(20,21)18(24,25)26/h3-7H,2H2,1H3 | BGNPNTDGVQRVID-UHFFFAOYSA-N | CC[S](=O)(=O)C1=C(N=C2C=CC(I)=NN12)N1N=CC2=NC(=CC=C2C1=O)[S](=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | C19H10F9IN6O4S2 | null | null | 6-[3-(ethanesulfonyl)-6-iodoimidazo[1,2-b]pyridazin-2-yl]-2-(1,1,2,2,3,3,4,4,4-nonafluorobutanesulfinyl)-5H,6H-pyrido[2,3-d]pyridazin-5-one | null | null | null |
InChI=1S/C45H77N13O19/c1-7-19(3)32(47)40(72)58-35(22(6)60)43(75)52-24(12-15-30(64)65)36(68)51-23(11-14-29(62)63)37(69)55-27(18-28(46)61)39(71)57-34(21(5)59)42(74)53-25(13-16-31(66)67)38(70)56-33(20(4)8-2)41(73)54-26(44(76)77)10-9-17-50-45(48)49/h19-27,32-35,59-60H,7-18,47H2,1-6H3,(H2,46,61)(H,51,68)(H,52,75)(H,53,74)(H... | BGNREEZFZNDGDH-UVPBTQOSSA-N | CC[C@H](C)[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O | C45H77N13O19 | null | null | (4S)-4-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S,3S)-2-amino-3-methylpentanamido]-3-hydroxybutanamido]-4-carboxybutanamido]-4-carboxybutanamido]-3-carbamoylpropanamido]-3-hydroxybutanamido]-4-{[(1S,2S)-1-{[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl}-2-methylbutyl]carbamoyl}butanoic acid | null | null | null |
InChI=1S/C17H19N3O2S/c1-10-15(18-19-17(22)23-10)13-6-7-14-12(9-13)3-2-8-20(14)16(21)11-4-5-11/h6-7,9-11H,2-5,8H2,1H3,(H,19,22) | BGNWWCNPKMOSIS-UHFFFAOYSA-N | CC1C(=NNC(=O)S1)C2=CC3=C(C=C2)N(CCC3)C(=O)C4CC4 | C17H19N3O2S | CC1C(=NNC(=O)S1)C2=CC3=C(C=C2)N(CCC3)C(=O)C4CC4 | 5-[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-6-yl]-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one | 5-(1-cyclopropanecarbonyl-1,2,3,4-tetrahydroquinolin-6-yl)-6-methyl-3,6-dihydro-2H-1,3,4-thiadiazin-2-one | null | null | null |
InChI=1S/C30H36F2N2O10/c1-28(2,3)43-25(35)33-17-23(41-27(37)44-29(4,5)6)24(22(33)16-18-8-10-19(11-9-18)30(7,31)32)42-26(36)40-21-14-12-20(13-15-21)34(38)39/h8-15,22-24H,16-17H2,1-7H3/t22-,23+,24+/m1/s1 | BGNWXJYLTAJZRI-SGNDLWITSA-N | null | C30H36F2N2O10 | null | tert-butyl (2R,3S,4S)-2-[[4-(1,1-difluoroethyl)phenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-(4-nitrophenoxy)carbonyloxypyrrolidine-1-carboxylate | tert-butyl (2R,3S,4S)-4-{[(tert-butoxy)carbonyl]oxy}-2-{[4-(1,1-difluoroethyl)phenyl]methyl}-3-{[(4-nitrophenoxy)carbonyl]oxy}pyrrolidine-1-carboxylate | null | null | null |
InChI=1S/C21H22ClF2NO/c22-12-2-1-5-21(26)25-13-3-4-18(15-6-8-16(23)9-7-15)19-11-10-17(24)14-20(19)25/h6-11,14,18H,1-5,12-13H2 | BGNZYXVVJVBGOV-UHFFFAOYSA-N | FC1=CC=C(C=C1)C1CCCN(C(=O)CCCCCl)C2=CC(F)=CC=C12 | C21H22ClF2NO | C1CC(C2=C(C=C(C=C2)F)N(C1)C(=O)CCCCCl)C3=CC=C(C=C3)F | 5-chloro-1-[8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]pentan-1-one | 5-chloro-1-[8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl]pentan-1-one | null | null | null |
InChI=1S/C25H25N5O2/c1-30(2)12-3-13-32-19-9-11-21-23(15-19)29-25(27-21)17-6-4-16(5-7-17)24-26-20-10-8-18(31)14-22(20)28-24/h4-11,14-15,31H,3,12-13H2,1-2H3,(H,26,28)(H,27,29) | BGOBUTXRRVWQPS-UHFFFAOYSA-N | CN(C)CCCOC1=CC2=C(C=C1)N=C(N2)C3=CC=C(C=C3)C4=NC5=C(N4)C=C(C=C5)O | C25H25N5O2 | CN(C)CCCOC1=CC2=C(C=C1)N=C(N2)C3=CC=C(C=C3)C4=NC5=C(N4)C=C(C=C5)O | 2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-ol | 2-(4-{6-[3-(dimethylamino)propoxy]-1H-1,3-benzodiazol-2-yl}phenyl)-1H-1,3-benzodiazol-6-ol | null | null | null |
InChI=1S/C24H18F6N4O2S/c1-3-37(35,36)21-10-20(14-5-4-6-31-11-14)34(2)22(21)19-13-32-18(12-33-19)15-7-16(23(25,26)27)9-17(8-15)24(28,29)30/h4-13H,3H2,1-2H3 | BGOCDBSXYSQEGB-UHFFFAOYSA-N | CC[S](=O)(=O)C1=C(N(C)C(=C1)C1=CN=CC=C1)C1=NC=C(N=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F | C24H18F6N4O2S | null | null | 2-[3,5-bis(trifluoromethyl)phenyl]-5-[3-(ethanesulfonyl)-1-methyl-5-(pyridin-3-yl)-1H-pyrrol-2-yl]pyrazine | null | null | null |
InChI=1S/C20H43NO.H2O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2,3)22;1-2/h4-20H2,1-3H3;1-2H | BGOFBKFVOIUAJG-UHFFFAOYSA-N | OO.CCCCCCCCCCCCCCCCCC[N](C)(C)=O | C20H45NO3 | null | null | N,N-dimethyloctadecanamine oxide; peroxol | null | null | null |
InChI=1S/C19H20N2O3/c1-4-12-5-6-13(15-10-20-7-8-21-15)9-14(12)17-16(22)11-24-19(2,3)18(17)23/h5-10,23H,4,11H2,1-3H3 | BGOFPHMVIMZFHS-UHFFFAOYSA-N | CCC1=C(C=C(C=C1)C1=NC=CN=C1)C1=C(O)C(C)(C)OCC1=O | C19H20N2O3 | null | null | 4-[2-ethyl-5-(pyrazin-2-yl)phenyl]-5-hydroxy-6,6-dimethyl-3,6-dihydro-2H-pyran-3-one | null | null | null |
InChI=1S/C16H13ClFIN6/c1-16(2,13-8-21-23-24(13)7-6-20)25-9-12(19)15(22-25)14-10(17)4-3-5-11(14)18/h3-5,8-9H,7H2,1-2H3 | BGOHMHIVLFHPNP-UHFFFAOYSA-N | CC(C)(N1C=C(I)C(=N1)C1=C(Cl)C=CC=C1F)C1=CN=NN1CC#N | C16H13ClFIN6 | null | null | 2-(5-{2-[3-(2-chloro-6-fluorophenyl)-4-iodo-1H-pyrazol-1-yl]propan-2-yl}-1H-1,2,3-triazol-1-yl)acetonitrile | null | null | null |
InChI=1S/C30H27F4N3O3/c1-27(2,37-15-21(31)16-37)25-24(17-6-4-3-5-7-17)29(19-8-10-20(11-9-19)30(32,33)34)28(39,26(25)38)23-18(12-35)13-36-14-22(23)40-29/h3-11,13-14,21,24-26,38-39H,15-16H2,1-2H3/t24-,25-,26-,28+,29+/m1/s1 | BGOINNVTXWTVOB-MKFFEXNQSA-N | CC(C)([C@H]1[C@@H](O)[C@@]2(O)C3=C(C=NC=C3O[C@]2([C@@H]1C1=CC=CC=C1)C1=CC=C(C=C1)C(F)(F)F)C#N)N1CC(F)C1 | C30H27F4N3O3 | null | null | (2S,3R,4S,5S,6R)-4-[2-(3-fluoroazetidin-1-yl)propan-2-yl]-2,3-dihydroxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-12-carbonitrile | null | null | null |
InChI=1S/2C7H13.2BrH.2Pd/c2*1-5-6-7(2,3)4;;;;/h2*5-6H,1H2,2-4H3;2*1H;;/q2*-1;;;2*+2/p-2/b2*6-5-;;;; | BGOMAMIOJFQTCB-DYDZLTOUSA-L | CC(C)(C)[CH]1=[CH]2[CH2-][Pd++]121[Br-][Pd++]23([CH2-][CH]2=[CH]3C(C)(C)C)[Br-]1 | C14H26Br2Pd2 | null | null | 2,2''-di-tert-butyldispiro[1-palladabicyclo[1.1.0]butane-1,4'-[1,3]dibroma-[2,4]dipalladacyclobutane-2',1''-[1]palladabicyclo[1.1.0]butane]-2,2''-diene-1,1,2',2'-tetrakis(ylium)-1',3',4,4''-tetrauide | null | null | null |
InChI=1S/C25H22N2O2/c1-17(13-18-9-11-19(12-10-18)25(28)27-29)16-26-24-8-4-7-22-14-20-5-2-3-6-21(20)15-23(22)24/h2-15,26,29H,16H2,1H3,(H,27,28) | BGOPWDOYWUETQK-UHFFFAOYSA-N | CC(CNC1=CC=CC2=C1C=C1C=CC=CC1=C2)=CC1=CC=C(C=C1)C(=O)NO | C25H22N2O2 | CC(CNC1=CC=CC2=C1C=C1C=CC=CC1=C2)=CC1=CC=C(C=C1)C(=O)NO | 4-[3-(anthracen-1-ylamino)-2-methylprop-1-enyl]-N-hydroxybenzamide | 4-{3-[(anthracen-1-yl)amino]-2-methylprop-1-en-1-yl}-N-hydroxybenzamide | {"alternativeParents":["CHEMONTID:0000176","CHEMONTID:0000321","CHEMONTID:0002458","CHEMONTID:0000376","CHEMONTID:0000347","CHEMONTID:0000323","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000018","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homopolycyclic co... | {"wo":1} | null |
InChI=1S/C17H18ClFN2O2S/c1-17(2,3)6-7-24-15(22)13-5-4-11(18)8-14(13)23-16-20-9-12(19)10-21-16/h4-5,8-10H,6-7H2,1-3H3 | BGORBDVLRCFRTG-UHFFFAOYSA-N | CC(C)(C)CCSC(=O)C1=C(OC2=NC=C(F)C=N2)C=C(Cl)C=C1 | C17H18ClFN2O2S | null | null | {4-chloro-2-[(5-fluoropyrimidin-2-yl)oxy]phenyl}[(3,3-dimethylbutyl)sulfanyl]methanone | null | null | null |
InChI=1S/C19H19ClF2N6O/c1-10-6-12(14(20)7-15(10)28-9-16(21)23-25-28)8-27(13-4-5-13)19(29)17-11(2)24-26(3)18(17)22/h6-7,9,13H,4-5,8H2,1-3H3 | BGOUHRVODIHBFD-UHFFFAOYSA-N | CN1N=C(C)C(C(=O)N(CC2=C(Cl)C=C(N3C=C(F)N=N3)C(C)=C2)C2CC2)=C1F | C19H19ClF2N6O | null | null | N-{[2-chloro-4-(4-fluoro-1H-1,2,3-triazol-1-yl)-5-methylphenyl]methyl}-N-cyclopropyl-5-fluoro-1,3-dimethyl-1H-pyrazole-4-carboxamide | null | null | null |
InChI=1S/C23H20ClF3N4O4/c1-4-14-11-20(34-21(14)35-23(25,26)27)15-8-9-19(13(2)10-15)33-12-16-17(24)6-5-7-18(16)31-22(32)30(3)28-29-31/h5-11H,4,12H2,1-3H3 | BGOWFHDLNXWUAD-UHFFFAOYSA-N | CCC1=C(OC(F)(F)F)OC(=C1)C1=CC(C)=C(OCC2=C(C=CC=C2Cl)N2N=NN(C)C2=O)C=C1 | C23H20ClF3N4O4 | null | null | 1-[3-chloro-2-({4-[4-ethyl-5-(trifluoromethoxy)furan-2-yl]-2-methylphenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C15H14N6O2S2/c1-10-6-8-11(9-7-10)25(22,23)20-24-19-14(16)18-15-17-12-4-2-3-5-13(12)21(15)24/h2-9H,1H3,(H3,16,17,18,19,20) | BGPAQVMZDMKXHK-UHFFFAOYSA-N | CC1=CC=C(C=C1)[S](=O)(=O)N[S]1=NC(N)=NC2=NC3=CC=CC=C3N12 | C15H14N6O2S2 | null | null | N-{11-amino-13λ⁴-thia-1,8,10,12-tetraazatricyclo[7.4.0.0²,⁷]trideca-2,4,6,8,10,12-hexaen-13-yl}-4-methylbenzene-1-sulfonamide | null | null | null |
InChI=1S/C26H46N8O11/c1-9(29-21(39)11(3)31-23(41)13(5)33-25(43)17(27)15(7)35)19(37)28-10(2)20(38)30-12(4)22(40)32-14(6)24(42)34-18(16(8)36)26(44)45/h9-18,35-36H,27H2,1-8H3,(H,28,37)(H,29,39)(H,30,38)(H,31,41)(H,32,40)(H,33,43)(H,34,42)(H,44,45)/t9-,10-,11-,12-,13-,14-,15+,16+,17-,18-/m0/s1 | BGPCSASOIKYFLZ-JIELAUFUSA-N | C[C@@H](O)[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(O)=O | C26H46N8O11 | null | null | (2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]propanamido]propanamido]propanamido]propanamido]propanamido]propanamido]-3-hydroxybutanoic acid | null | null | null |
InChI=1S/C29H35F5N4O6/c1-16(2)21(23(39)28(30,31)29(32,33)34)35-25(41)20-6-5-11-38(20)27(43)22(17(3)4)36-24(40)18-7-9-19(10-8-18)26(42)37-12-14-44-15-13-37/h7-10,17,20,22H,5-6,11-15H2,1-4H3,(H,35,41)(H,36,40)/t20-,22-/m0/s1 | BGPCYDISYOFEDL-UNMCSNQZSA-N | CC(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)NC(=C(C)C)C(=O)C(C(F)(F)F)(F)F)NC(=O)C2=CC=C(C=C2)C(=O)N3CCOCC3 | C29H35F5N4O6 | CC(C)C(C(=O)N1CCCC1C(=O)NC(=C(C)C)C(=O)C(C(F)(F)F)(F)F)NC(=O)C2=CC=C(C=C2)C(=O)N3CCOCC3 | (2S)-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-N-(5,5,6,6,6-pentafluoro-2-methyl-4-oxohex-2-en-3-yl)pyrrolidine-2-carboxamide | (2S)-1-[(2S)-3-methyl-2-{[4-(morpholine-4-carbonyl)phenyl]formamido}butanoyl]-N-(5,5,6,6,6-pentafluoro-2-methyl-4-oxohex-2-en-3-yl)pyrrolidine-2-carboxamide | {"alternativeParents":["CHEMONTID:0004310","CHEMONTID:0004322","CHEMONTID:0001189","CHEMONTID:0000179","CHEMONTID:0002309","CHEMONTID:0002307","CHEMONTID:0002256","CHEMONTID:0003023","CHEMONTID:0000321","CHEMONTID:0003674","CHEMONTID:0001664","CHEMONTID:0000275","CHEMONTID:0004808","CHEMONTID:0001363","CHEMONTID:000166... | null | null |
InChI=1S/C15H17FN4O2/c1-9(8-22-11-6-4-3-5-7-11)18-15-19-13(16)12(10(2)21)14(17)20-15/h3-7,9H,8H2,1-2H3,(H3,17,18,19,20) | BGPFVYAVADPPHF-UHFFFAOYSA-N | CC(COC1=CC=CC=C1)NC1=NC(N)=C(C(C)=O)C(F)=N1 | C15H17FN4O2 | null | null | 1-{4-amino-6-fluoro-2-[(1-phenoxypropan-2-yl)amino]pyrimidin-5-yl}ethan-1-one | null | null | null |
InChI=1S/C10H6ClF3N2O/c11-6-3-1-5(2-4-6)7-8(10(12,13)14)17-16-9(7)15/h1-4H,(H2,15,16) | BGPGKFNXIOSGKL-UHFFFAOYSA-N | NC1=NOC(=C1C1=CC=C(Cl)C=C1)C(F)(F)F | C10H6ClF3N2O | C1=CC(=CC=C1C2=C(ON=C2N)C(F)(F)F)Cl | 4-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-oxazol-3-amine | 4-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-oxazol-3-amine | {"alternativeParents":["CHEMONTID:0003886","CHEMONTID:0001030","CHEMONTID:0000081","CHEMONTID:0004144","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0002450","CHEMONTID:0000323","CHEMONTID:0001517","CHEMONTID:0001516","CHEMONTID:0004150","CHEMONTID:0001027"],"directParent":"CHEMONTID:0001099","intermediateNodes":[... | {"de":1,"ep":1,"us":1} | null |
InChI=1S/C21H14Cl2F4N4O3S2/c1-30-20(32)31(29-28-30)15-4-3-5-17(36-21(25,26)27)11(15)8-33-16-7-14(24)10(6-12(16)22)18-13(23)9-34-19(18)35-2/h3-7,9H,8H2,1-2H3 | BGPHNHAWOHBQJK-UHFFFAOYSA-N | CSC1=C(C(Cl)=CO1)C1=CC(Cl)=C(OCC2=C(C=CC=C2SC(F)(F)F)N2N=NN(C)C2=O)C=C1F | C21H14Cl2F4N4O3S2 | null | null | 1-[2-({2-chloro-4-[4-chloro-2-(methylsulfanyl)furan-3-yl]-5-fluorophenoxy}methyl)-3-[(trifluoromethyl)sulfanyl]phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
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