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/C53H32N4O/c1-3-14-35(15-4-1)51-42-30-31-47-50(40-20-9-12-25-46(40)58-47)49(42)41-22-13-21-37(52(41)56-51)33-26-28-34(29-27-33)43-32-48(55-53(54-43)36-16-5-2-6-17-36)57-44-23-10-7-18-38(44)39-19-8-11-24-45(39)57/h1-32H | BDFMXHDJKYHKBD-UHFFFAOYSA-N | C1=CC=C(C=C1)C2=C3C=CC4=C(C3=C5C=CC=C(C5=N2)C6=CC=C(C=C6)C7=CC(=NC(=N7)C8=CC=CC=C8)N9C1=CC=CC=C1C1=CC=CC=C19)C1=CC=CC=C1O4 | C53H32N4O | C1=CC=C(C=C1)C2=C3C=CC4=C(C3=C5C=CC=C(C5=N2)C6=CC=C(C=C6)C7=CC(=NC(=N7)C8=CC=CC=C8)N9C1=CC=CC=C1C1=CC=CC=C19)C1=CC=CC=C1O4 | 17-[4-(6-carbazol-9-yl-2-phenylpyrimidin-4-yl)phenyl]-14-phenyl-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene | 17-{4-[6-(9H-carbazol-9-yl)-2-phenylpyrimidin-4-yl]phenyl}-14-phenyl-9-oxa-15-azapentacyclo[11.8.0.0²,¹⁰.0³,⁸.0¹⁶,²¹]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene | null | null | null |
InChI=1S/C21H17BrN4O2S/c1-3-28-21(27)20-17(22)19-18(13-6-4-5-7-16(13)25(19)2)26(20)11-12-8-9-14-15(10-12)24-29-23-14/h4-10H,3,11H2,1-2H3 | BDFNZIJMNTXZDW-UHFFFAOYSA-N | CCOC(=O)C1=C(C2=C(N1CC3=CC4=NSN=C4C=C3)C5=CC=CC=C5N2C)Br | C21H17BrN4O2S | CCOC(=O)C1=C(C2=C(N1CC3=CC4=NSN=C4C=C3)C5=CC=CC=C5N2C)Br | ethyl 1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-bromo-4-methylpyrrolo[3,2-b]indole-2-carboxylate | ethyl 1-[(2,1,3-benzothiadiazol-5-yl)methyl]-3-bromo-4-methyl-1H,4H-pyrrolo[3,2-b]indole-2-carboxylate | null | null | null |
InChI=1S/C36H30ClF7N4O2S/c1-20-16-22(12-14-27(20)47-32(49)25-10-7-11-26(37)30(25)33(50)45-21(2)19-51-3)18-48-29-17-24(34(38,35(39,40)41)36(42,43)44)13-15-28(29)46-31(48)23-8-5-4-6-9-23/h4-17,21H,18-19H2,1-3H3,(H,45,50)(H,47,49)/t21-/m0/s1 | BDFXMKINYWMCRH-NRFANRHFSA-N | CSC[C@H](C)NC(=O)C1=C(C=CC=C1Cl)C(=O)NC1=C(C)C=C(CN2C3=CC(=CC=C3N=C2C2=CC=CC=C2)C(F)(C(F)(F)F)C(F)(F)F)C=C1 | C36H30ClF7N4O2S | null | null | 3-chloro-N1-(4-{[6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-phenyl-1H-1,3-benzodiazol-1-yl]methyl}-2-methylphenyl)-N2-[(2S)-1-(methylsulfanyl)propan-2-yl]benzene-1,2-dicarboxamide | null | null | null |
InChI=1S/C7H12O3/c1-3-6(5-8)7(9)10-4-2/h5,8H,3-4H2,1-2H3/b6-5+ | BDGAVKLSRUWOTR-AATRIKPKSA-N | CCOC(=O)C(\CC)=C\O | C7H12O3 | CCOC(=O)C(CC)=CO | ethyl (2E)-2-(hydroxymethylidene)butanoate | ethyl (2E)-2-(hydroxymethylidene)butanoate | {"intermediateNodes":[],"alternativeParents":["CHEMONTID:0003889","CHEMONTID:0003626","CHEMONTID:0001137","CHEMONTID:0000132","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"substituents":["Fatty acid ester","Vinylogous acid","Alpha,beta-unsaturated carboxylic ester","Enoate ester","Carboxylic acid ester"... | {"tw":1,"sg":1,"uy":1,"jp":2,"ep":2,"us":6} | null |
InChI=1S/C19H20ClN7O7S2/c1-23-14(28)16(33-15(29)11-4-6-13(7-5-11)36(22,31)32)34-19(30)27(3)18(25-10-21)26(2)9-12-8-24-17(20)35-12/h4-8,16H,9H2,1-3H3,(H,23,28)(H2,22,31,32)/b25-18+ | BDGCJPKAQIZQIW-XIEYBQDHSA-N | CNC(=O)C(OC(=O)N(C)C(=N\C#N)\N(C)CC1=CN=C(Cl)S1)OC(=O)C1=CC=C(C=C1)[S](N)(=O)=O | C19H20ClN7O7S2 | null | null | ({[(E)-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N'-cyano-N-methylcarbamimidoyl](methyl)carbamoyl}oxy)(methylcarbamoyl)methyl 4-sulfamoylbenzoate | null | null | null |
InChI=1S/C26H19N3.ClH/c1-3-9-18(10-4-1)23-16-15-22-24(19-11-5-2-6-12-19)29-17-20-13-7-8-14-21(20)26(29)28-25(22)27-23;/h1-16,24H,17H2;1H | BDGCWVCSLNVPSX-UHFFFAOYSA-N | Cl.C1N2C(C3=CC=CC=C3)C3=CC=C(N=C3N=C2C2=CC=CC=C12)C1=CC=CC=C1 | C26H20ClN3 | null | null | 2,6-diphenyl-1,7,9-triazatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁶]heptadeca-3,5,7,9,11,13,15-heptaene hydrochloride | null | null | null |
InChI=1S/C28H36BrN2O2P/c1-19-15-25(16-19)31-27-13-12-24(18-22(27)11-14-28(31)32)30-34(33,26-9-4-3-5-10-26)20(2)21-7-6-8-23(29)17-21/h6-8,12-13,17-20,25-26H,3-5,9-11,14-16H2,1-2H3,(H,30,33) | BDGJESNQRUHTGX-UHFFFAOYSA-N | CC(C1=CC(Br)=CC=C1)[P](=O)(NC1=CC=C2N(C3CC(C)C3)C(=O)CCC2=C1)C1CCCCC1 | C28H36BrN2O2P | CC(C1=CC(Br)=CC=C1)P(=O)(NC1=CC=C2N(C3CC(C)C3)C(=O)CCC2=C1)C1CCCCC1 | null | 6-({[1-(3-bromophenyl)ethyl](cyclohexyl)phosphoryl}amino)-1-(3-methylcyclobutyl)-1,2,3,4-tetrahydroquinolin-2-one | null | null | null |
InChI=1S/C20H14Cl2F2N2O3.C16H22N4O3S/c1-28-19-12(21)8-7-11(14(19)23)17-15(24)16(25)13(22)18(26-17)20(27)29-9-10-5-3-2-4-6-10;1-6-19(7-2)16(21)20-10-17-15(18-20)24(22,23)14-12(4)8-11(3)9-13(14)5/h2-8H,9H2,1H3,(H2,25,26);8-10H,6-7H2,1-5H3 | BDGNPZPMTWFIBV-UHFFFAOYSA-N | CCN(CC)C(=O)N1C=NC(=N1)[S](=O)(=O)C1=C(C)C=C(C)C=C1C.COC1=C(Cl)C=CC(=C1F)C1=C(F)C(N)=C(Cl)C(=N1)C(=O)OCC1=CC=CC=C1 | C36H36Cl2F2N6O6S | null | null | N,N-diethyl-3-(2,4,6-trimethylbenzenesulfonyl)-1H-1,2,4-triazole-1-carboxamide; benzyl 4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-5-fluoropyridine-2-carboxylate | null | null | null |
InChI=1S/C22H20F4N2O4/c1-11-4-5-14(13(23)6-11)28-12(7-22(24,25)26)10-27-18(20(28)32)19(31)17-15(29)8-21(2,3)9-16(17)30/h4-6,10,29H,7-9H2,1-3H3 | BDGODGCGBGSRAZ-UHFFFAOYSA-N | CC1=CC(F)=C(C=C1)N1C(CC(F)(F)F)=CN=C(C(=O)C2=C(O)CC(C)(C)CC2=O)C1=O | C22H20F4N2O4 | null | null | 1-(2-fluoro-4-methylphenyl)-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-ene-1-carbonyl)-6-(2,2,2-trifluoroethyl)-1,2-dihydropyrazin-2-one | null | null | null |
InChI=1S/C20H19F6N3O5S/c1-3-33-13-5-6-14-27-16(17(29(14)10-13)35(31,32)4-2)28-8-7-12(9-15(28)30)34-11-19(22,23)18(21)20(24,25)26/h5-10,18H,3-4,11H2,1-2H3 | BDGPPUKJHMJYNX-UHFFFAOYSA-N | CCOC1=CN2C(C=C1)=NC(N1C=CC(OCC(F)(F)C(F)C(F)(F)F)=CC1=O)=C2[S](=O)(=O)CC | C20H19F6N3O5S | null | null | 1-[3-(ethanesulfonyl)-6-ethoxyimidazo[1,2-a]pyridin-2-yl]-4-(2,2,3,4,4,4-hexafluorobutoxy)-1,2-dihydropyridin-2-one | null | null | null |
InChI=1S/C45H75N17O16/c1-4-21(2)35(62-42(75)29(18-34(67)68)60-37(70)24(47)17-33(65)66)43(76)59-28(11-13-32(49)64)40(73)57-25(8-5-6-14-46)38(71)55-22(3)36(69)56-26(9-7-15-53-45(50)51)39(72)58-27(10-12-31(48)63)41(74)61-30(44(77)78)16-23-19-52-20-54-23/h19-22,24-30,35H,4-18,46-47H2,1-3H3,(H2,48,63)(H2,49,64)(H,52,54)(H,5... | BDGQMJFUJHMJDN-NIOSXLNXSA-N | CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CN=CN1)C(O)=O | C45H75N17O16 | null | null | (3S)-3-{[(1S,2S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-3-carbamoyl-1-{[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl}propyl]carbamoyl}butyl]carbamoyl}ethyl]carbamoyl}pentyl]carbamoyl}-3-carbamoylpropyl]carbamoyl}-2-methylbutyl]carbamoyl}-3-[(2S)-2-amino-3-carboxypropanamido]propano... | null | null | null |
InChI=1S/C24H25FN6O2/c1-3-10-27-23(32)20-21(26)16-7-5-6-15(22(16)29-24(20)33)17-11-14(8-9-18(17)25)12-19-28-13-31(4-2)30-19/h5-9,11,13H,3-4,10,12H2,1-2H3,(H,27,32)(H3,26,29,33) | BDGRMSOOWSEYDY-UHFFFAOYSA-N | CCCNC(=O)C1=C(C2=C(C(=CC=C2)C3=C(C=CC(=C3)CC4=NN(C=N4)CC)F)NC1=O)N | C24H25FN6O2 | CCCNC(=O)C1=C(C2=C(C(=CC=C2)C3=C(C=CC(=C3)CC4=NN(C=N4)CC)F)NC1=O)N | 4-amino-8-[5-[(1-ethyl-1,2,4-triazol-3-yl)methyl]-2-fluorophenyl]-2-oxo-N-propyl-1H-quinoline-3-carboxamide | 4-amino-8-{5-[(1-ethyl-1H-1,2,4-triazol-3-yl)methyl]-2-fluorophenyl}-2-oxo-N-propyl-1,2-dihydroquinoline-3-carboxamide | null | null | null |
InChI=1S/C10H11BrN2O3/c11-7-5-8(13(14)15)10-9(6-7)16-4-2-1-3-12-10/h5-6,12H,1-4H2 | BDGYLWNVQRNOAL-UHFFFAOYSA-N | C1CCOC2=CC(=CC(=C2NC1)[N+](=O)[O-])Br | C10H11BrN2O3 | C1CCOC2=CC(=CC(=C2NC1)[N+](=O)[O-])Br | 9-bromo-7-nitro-3,4,5,6-tetrahydro-2H-1,6-benzoxazocine | 9-bromo-7-nitro-3,4,5,6-tetrahydro-2H-1,6-benzoxazocine | null | null | null |
InChI=1S/C36H61N11O13S/c1-17(29(52)45-28(19(3)49)35(58)47-13-7-10-24(47)36(59)60)40-30(53)20(8-4-5-11-37)42-33(56)27(18(2)48)44-31(54)22(16-61)43-32(55)23-9-6-12-46(23)34(57)21(14-25(39)50)41-26(51)15-38/h17-24,27-28,48-49,61H,4-16,37-38H2,1-3H3,(H2,39,50)(H,40,53)(H,41,51)(H,42,56)(H,43,55)(H,44,54)(H,45,52)(H,59,60)/... | BDHCFMUVZCJGJY-GFSPIEEPSA-N | C[C@@H](O)[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)CN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(O)=O | C36H61N11O13S | null | null | (2S)-1-[(2S,3R)-2-[(2S)-2-[(2S)-6-amino-2-[(2S,3R)-2-[(2R)-2-{[(2S)-1-[(2S)-2-(2-aminoacetamido)-3-carbamoylpropanoyl]pyrrolidin-2-yl]formamido}-3-sulfanylpropanamido]-3-hydroxybutanamido]hexanamido]propanamido]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid | null | null | null |
InChI=1S/C140H233N37O52/c1-18-63(6)101(128(216)150-66(9)111(199)161-86(60-178)113(201)148-59-95(190)151-82(43-47-98(195)196)137(225)175-53-29-37-89(175)125(213)169-105(69(12)181)132(220)162-87(61-179)123(211)173-110(74(17)186)139(227)177-55-31-39-91(177)127(215)171-109(73(16)185)135(223)172-106(70(13)182)131(219)156-79... | BDHFVBMCZLXDHF-LJRFFJRHSA-N | CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1)[C@@H](C)O)[C@@H](C)CC)[C@@H](... | C140H233N37O52 | null | null | (4S)-4-[(2S,3R)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-6-amino-2-{[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}hexanamido]hexanamido]-3-carbamoylpropanamido]-4-carbamoylbutanamido]-3-carboxypropanamido]hexanamido]-3-hydroxybutanamido]-4-{[(2S,3S)-1-[(2S)-2-{[(1S,2R)-1-{[(1S,2S... | null | null | null |
InChI=1S/C6H8N2/c1-3-8-5-4-7-6(8)2/h3-5H,1H2,2H3 | BDHGFCVQWMDIQX-UHFFFAOYSA-N | CC1=NC=CN1C=C | C6H8N2 | CC1=NC=CN1C=C | 1-ethenyl-2-methylimidazole | 1-ethenyl-2-methyl-1H-imidazole | {"intermediateNodes":["CHEMONTID:0002310"],"alternativeParents":["CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0004150"],"substituents":["N-substituted imidazole","Heteroaromatic compound","Azacycle","Organic nitrogen compound","Organopnictogen compound","Hydrocarbon derivat... | {"de":738,"no":11,"fi":24,"hk":1,"il":1,"tw":142,"ch":2,"in":50,"jp":1560,"za":2,"cn":549,"ep":1140,"it":1,"fr":6,"nz":2,"br":3,"se":1,"sg":7,"wo":803,"gb":140,"ea":1,"ca":396,"nl":3,"us":1928} | null |
InChI=1S/C11H19N3O4/c1-2-7(11(17)18)13-10(16)8-4-3-5-14(8)9(15)6-12/h7-8H,2-6,12H2,1H3,(H,13,16)(H,17,18)/t7-,8-/m0/s1/i11+1 | BDHGXVMFBCCQAE-GDFHRGANSA-N | CC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CN)[13C](O)=O | C11H19N3O4 | CCC(NC(=O)C1CCCN1C(=O)CN)[13C](O)=O | null | (2S)-2-{[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]formamido}(1-¹³C)butanoic acid | null | null | null |
InChI=1S/C28H20ClN3O6/c1-32(19-6-4-18(29)5-7-19)20-8-10-23(30-14-20)26(33)16-2-9-22(21(12-16)28(35)36)31-27(34)17-3-11-24-25(13-17)38-15-37-24/h2-14H,15H2,1H3,(H,31,34)(H,35,36) | BDHJIXIERXQUCO-UHFFFAOYSA-N | CN(C1=CC=C(C=C1)Cl)C2=CN=C(C=C2)C(=O)C3=CC(=C(C=C3)NC(=O)C4=CC5=C(C=C4)OCO5)C(=O)O | C28H20ClN3O6 | CN(C1=CC=C(C=C1)Cl)C2=CN=C(C=C2)C(=O)C3=CC(=C(C=C3)NC(=O)C4=CC5=C(C=C4)OCO5)C(=O)O | 2-(1,3-benzodioxole-5-carbonylamino)-5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]benzoic acid | 2-(2H-1,3-benzodioxole-5-amido)-5-{5-[(4-chlorophenyl)(methyl)amino]pyridine-2-carbonyl}benzoic acid | {"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004297","CHEMONTID:0003902","CHEMONTID:0001322","CHEMONTID:0000296","CHEMONTID:0002565","CHEMONTID:0000284","CHEMONTID:0000321","CHEMONTID:0000283","CHEMONTID:0001099","CHEMONTID:0001030","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:000... | {"us":1} | null |
InChI=1S/C20H27N3OS.2ClH/c24-20-7-4-11-23(20)10-2-1-9-21-12-14-22(15-13-21)18-5-3-6-19-17(18)8-16-25-19;;/h3,5-6,8,16H,1-2,4,7,9-15H2;2*1H | BDHNGIXXHJPPGE-UHFFFAOYSA-N | C1CC(=O)N(C1)CCCCN2CCN(CC2)C3=C4C=CSC4=CC=C3.Cl.Cl | C20H29Cl2N3OS | C1CC(=O)N(C1)CCCCN2CCN(CC2)C3=C4C=CSC4=CC=C3.Cl.Cl | 1-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]pyrrolidin-2-one;dihydrochloride | 1-{4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl}pyrrolidin-2-one dihydrochloride | null | {"jp":1,"wo":1} | null |
InChI=1S/C23H25FN4O5/c1-4-25-19(29)13-28-21(30)17-12-16(22(31)33-3)14(2)26-20(17)27(23(28)32)11-7-9-15-8-5-6-10-18(15)24/h5-6,8,10,12H,4,7,9,11,13H2,1-3H3,(H,25,29) | BDHQTZFRIGTTOJ-UHFFFAOYSA-N | CCNC(=O)CN1C(=O)N(CCCC2=C(F)C=CC=C2)C2=NC(C)=C(C=C2C1=O)C(=O)OC | C23H25FN4O5 | null | null | methyl 3-[(ethylcarbamoyl)methyl]-1-[3-(2-fluorophenyl)propyl]-7-methyl-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-6-carboxylate | null | null | null |
InChI=1S/C20H20N4O6/c1-30-23-7-3-2-4-15-22-9-13(20(29)24(15)10-14(21)25)19(28)16-17(26)11-5-6-12(8-11)18(16)27/h2,4-7,9,11-12,26H,3,8,10H2,1H3,(H2,21,25) | BDHUXUKGUHXLOC-UHFFFAOYSA-N | CON=CCC=CC1=NC=C(C(=O)C2=C(O)C3CC(C=C3)C2=O)C(=O)N1CC(N)=O | C20H20N4O6 | null | null | 2-(5-{2-hydroxy-4-oxobicyclo[3.2.1]octa-2,6-diene-3-carbonyl}-2-[4-(methoxyimino)but-1-en-1-yl]-6-oxo-1,6-dihydropyrimidin-1-yl)acetamide | null | null | null |
InChI=1S/C92H56N8S2.Cu/c1-11-31-57(32-12-1)73-75(59-35-15-3-16-36-59)79(63-43-23-7-24-44-63)83-81(77(73)61-39-19-5-20-40-61)89-96-86-70-54-52-67(101-65-47-27-9-28-48-65)55-71(70)87(95-86)93-85-69-53-51-68(102-66-49-29-10-30-50-66)56-72(69)88(94-85)97-90-82-78(62-41-21-6-22-42-62)74(58-33-13-2-14-34-58)76(60-37-17-4-18-... | BDHWCULNUZKFGQ-IEOVAKBOSA-N | S(C1=CC=CC=C1)C1=CC=C2C(=C1)C1=NC3=C4C=CC(SC5=CC=CC=C5)=CC4=C4N=C5C6=C(C7=CC=CC=C7)C(C7=CC=CC=C7)=C(C7=CC=CC=C7)C(=C6C6=[N]5[65Cu++]5([N-]7C(=NC2=[N]15)C1=C(C2=CC=CC=C2)C(C2=CC=CC=C2)=C(C2=CC=CC=C2)C(=C1C7=N6)C1=CC=CC=C1)[N-]34)C1=CC=CC=C1 | C92H56CuN8S2 | null | null | null | null | null | null |
InChI=1S/C22H15ClF3N5O4/c1-4-12-6-5-7-15(31-21(32)30(2)28-29-31)14(12)11-34-16-9-8-13(10-17(16)33-3)20-27-18(19(23)35-20)22(24,25)26/h1,5-10H,11H2,2-3H3 | BDHWGFYTNSMJRM-UHFFFAOYSA-N | COC1=C(OCC2=C(C=CC=C2C#C)N2N=NN(C)C2=O)C=CC(=C1)C1=NC(=C(Cl)O1)C(F)(F)F | C22H15ClF3N5O4 | null | null | 1-[2-({4-[5-chloro-4-(trifluoromethyl)-1,3-oxazol-2-yl]-2-methoxyphenoxy}methyl)-3-ethynylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C15H22O3/c1-9-11-6-12-10(8-16)4-3-5-15(12,2)7-13(11)18-14(9)17/h9,11,13,16H,3-8H2,1-2H3/t9-,11-,13-,15-/m1/s1 | BDHZZVFUIUYLNJ-ZTYOMDHBSA-N | C[C@@H]1[C@H]2CC3=C(CCC[C@@]3(C[C@H]2OC1=O)C)CO | C15H22O3 | CC1C2CC3=C(CCCC3(CC2OC1=O)C)CO | (3R,3aR,8aR,9aR)-5-(hydroxymethyl)-3,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one | (3R,3aR,8aR,9aR)-5-(hydroxymethyl)-3,8a-dimethyl-2H,3H,3aH,4H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one | {"alternativeParents":["CHEMONTID:0001550","CHEMONTID:0001634","CHEMONTID:0001245","CHEMONTID:0002648","CHEMONTID:0001238","CHEMONTID:0004140","CHEMONTID:0001137","CHEMONTID:0000286","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0001772","intermediateNodes":["CHEMONTID:0001543"]... | null | null |
InChI=1S/C21H14ClF2N3O/c1-28-16-7-3-6-15(23)18(16)17-14(22)9-13-20(11-4-2-5-12(25)8-11)26-10-27-21(13)19(17)24/h2-10H,25H2,1H3 | BDICCKHIQBJLRD-UHFFFAOYSA-N | COC1=C(C(=CC=C1)F)C2=C(C=C3C(=C2F)N=CN=C3C4=CC(=CC=C4)N)Cl | C21H14ClF2N3O | COC1=C(C(=CC=C1)F)C2=C(C=C3C(=C2F)N=CN=C3C4=CC(=CC=C4)N)Cl | 3-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]aniline | 3-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]aniline | null | {"wo":1,"us":1} | null |
InChI=1S/C21H17NO4S/c23-19(15-9-3-1-4-10-15)21(27-16-11-5-2-6-12-16)20(24)17-13-7-8-14-18(17)22(25)26/h1-14,20-21,24H | BDIDFLSLYBYPHN-UHFFFAOYSA-N | OC(C(SC1=CC=CC=C1)C(=O)C1=CC=CC=C1)C1=C(C=CC=C1)[N](=O)=O | C21H17NO4S | OC(C(SC1=CC=CC=C1)C(=O)C1=CC=CC=C1)C1=C(C=CC=C1)N(=O)=O | null | 3-hydroxy-3-(2-nitrophenyl)-1-phenyl-2-(phenylsulfanyl)propan-1-one | null | null | null |
InChI=1S/C22H25NO4/c1-4-23-19(24)14-13-9-10-22(16(14)20(23)25,15-11-5-6-12(15)8-7-11)18-17(13)26-21(2,3)27-18/h5-18H,4H2,1-3H3/t11?,12?,13-,14-,15?,16+,17+,18+,22-/m1/s1 | BDIJUPGUDNMRDO-XHUOAFLLSA-N | [H]C12C=CC([H])(C=C1)C2([H])[C@@]12C=C[C@@]([H])([C@]3([H])OC(C)(C)O[C@]13[H])[C@@]1([H])C(=O)N(CC)C(=O)[C@@]21[H] | C22H25NO4 | [H]C12C=CC([H])(C=C1)C2([H])C12C=CC([H])(C3([H])OC(C)(C)OC13[H])C1([H])C(=O)N(CC)C(=O)C21[H] | null | (1R,2R,6S,7R,8R,12R)-1-{bicyclo[2.2.1]hepta-2,5-dien-7-yl}-10-ethyl-4,4-dimethyl-3,5-dioxa-10-azatetracyclo[5.5.2.0²,⁶.0⁸,¹²]tetradec-13-ene-9,11-dione | null | null | null |
InChI=1S/C19H17Cl2N3O4S/c1-4-24-19(25)16(17(18(21)23-24)28-29(3,26)27)15-13-8-11(9-22)5-6-12(13)10(2)7-14(15)20/h5-6,8,10H,4,7H2,1-3H3 | BDIOEDAYRDDQBO-UHFFFAOYSA-N | CCN1N=C(Cl)C(O[S](C)(=O)=O)=C(C1=O)C1=C(Cl)CC(C)C2=CC=C(C=C12)C#N | C19H17Cl2N3O4S | null | null | 3-chloro-5-(2-chloro-7-cyano-4-methyl-3,4-dihydronaphthalen-1-yl)-1-ethyl-6-oxo-1,6-dihydropyridazin-4-yl methanesulfonate | null | null | null |
InChI=1S/C7H7N3.C3H7.C3H6.Fe/c8-4-6-2-1-3-7(5-9)10-6;2*1-3-2;/h1-5,8-9H;1,3H2,2H3;3H,1H2,2H3;/q;-1;;+2 | BDIUGZHTPLCBKI-UHFFFAOYSA-N | CC1[H][Fe++]2345([CH2-]1)[CH2]=[CH]2C.C(=[NH]3)C1=CC=CC(C=[NH]4)=[N]51 | C13H20FeN3 | null | null | null | null | null | null |
InChI=1S/C34H35NP2Si/c1-29(2)35(36(30-19-9-4-10-20-30)31-21-11-5-12-22-31)38(3,34-27-17-8-18-28-34)37(32-23-13-6-14-24-32)33-25-15-7-16-26-33/h4-29H,1-3H3 | BDIXSQRBLNUZGQ-UHFFFAOYSA-N | CC(C)N(P(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(P(C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1 | C34H35NP2Si | CC(C)N(P(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(P(C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1 | null | 3-methyl-1,1,3,4,4-pentaphenyl-2-(propan-2-yl)-2-aza-1,4-diphospha-3-silabutane | null | null | null |
InChI=1S/C23H16F4N4O2/c24-19-12-17(8-9-18(19)21-29-22(33-31-21)23(25,26)27)20(11-15-5-2-1-3-6-15)30-32-14-16-7-4-10-28-13-16/h1-10,12-13H,11,14H2 | BDIZLZNMFGUKHG-UHFFFAOYSA-N | FC1=C(C=CC(=C1)C(CC1=CC=CC=C1)=NOCC1=CN=CC=C1)C1=NOC(=N1)C(F)(F)F | C23H16F4N4O2 | null | null | (1-{3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl}-2-phenylethylidene)[(pyridin-3-yl)methoxy]amine | null | null | null |
InChI=1S/C9H12N2O4/c10-6-3-5(4-7(11)8(6)13)9(14)15-2-1-12/h3-4,12-13H,1-2,10-11H2 | BDIZVKGBVGHCNU-UHFFFAOYSA-N | C1=C(C=C(C(=C1N)O)N)C(=O)OCCO | C9H12N2O4 | C1=C(C=C(C(=C1N)O)N)C(=O)OCCO | 2-hydroxyethyl 3,5-diamino-4-hydroxybenzoate | 2-hydroxyethyl 3,5-diamino-4-hydroxybenzoate | null | null | null |
InChI=1S/C13H18BrN3O2/c1-2-19-13(18)10-8-16-12(11(14)17-10)15-7-9-5-3-4-6-9/h8-9H,2-7H2,1H3,(H,15,16) | BDJHDDUISKQKDT-UHFFFAOYSA-N | CCOC(=O)C1=CN=C(C(=N1)Br)NCC2CCCC2 | C13H18BrN3O2 | CCOC(=O)C1=CN=C(C(=N1)Br)NCC2CCCC2 | ethyl 6-bromo-5-(cyclopentylmethylamino)pyrazine-2-carboxylate | ethyl 6-bromo-5-[(cyclopentylmethyl)amino]pyrazine-2-carboxylate | null | null | null |
InChI=1S/C7H13F3O2/c1-12-5-3-2-4-6(11)7(8,9)10/h6,11H,2-5H2,1H3 | BDJHNOYPBXMTQQ-UHFFFAOYSA-N | COCCCCC(O)C(F)(F)F | C7H13F3O2 | COCCCCC(C(F)(F)F)O | 1,1,1-trifluoro-6-methoxyhexan-2-ol | 1,1,1-trifluoro-6-methoxyhexan-2-ol | {"alternativeParents":["CHEMONTID:0001661","CHEMONTID:0001167","CHEMONTID:0001517","CHEMONTID:0004150","CHEMONTID:0001027"],"directParent":"CHEMONTID:0002609","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic acyclic compounds","subclass":"CHEMONTID:0002609","substituents":["Secondary... | {"jp":1} | null |
InChI=1S/2C7H10N2.2CNS.Cu/c2*8-5-4-7-3-1-2-6-9-7;2*2-1-3;/h2*1-3,6H,4-5,8H2;;;/q;;2*-1;+2 | BDJQGQBIHLQHSS-UHFFFAOYSA-N | S=C=[N-][Cu++]12([NH2]CCC3=CC=CC=[N]13)([NH2]CCC1=CC=CC=[N]21)[N-]=C=S | C16H20CuN6S2 | null | null | null | null | null | null |
InChI=1S/C33H31N3O8/c1-19(2)16-25-28(30(38)43-3)29(31(39)44-4)33(34-25)24-17-23(36(41)42)14-15-26(24)35(32(33)40)18-27(37)22-12-10-21(11-13-22)20-8-6-5-7-9-20/h5-15,17,19,25,34H,16,18H2,1-4H3 | BDJQSFMCRWXSOL-UHFFFAOYSA-N | COC(=O)C1=C(C(=O)OC)C2(NC1CC(C)C)C(=O)N(CC(=O)C1=CC=C(C=C1)C1=CC=CC=C1)C1=CC=C(C=C21)[N](=O)=O | C33H31N3O8 | null | null | 3',4'-dimethyl 1-(2-{[1,1'-biphenyl]-4-yl}-2-oxoethyl)-5'-(2-methylpropyl)-5-nitro-2-oxo-1,1',2,5'-tetrahydrospiro[indole-3,2'-pyrrole]-3',4'-dicarboxylate | null | null | null |
InChI=1S/C21H33ClN2O/c1-23-12-14-24(15-13-23)17-19-6-4-2-3-5-11-21(19,25)16-18-7-9-20(22)10-8-18/h7-10,19,25H,2-6,11-17H2,1H3 | BDJQZKPCIDUYIP-UHFFFAOYSA-N | CN1CCN(CC1)CC2CCCCCCC2(CC3=CC=C(C=C3)Cl)O | C21H33ClN2O | CN1CCN(CC1)CC2CCCCCCC2(CC3=CC=C(C=C3)Cl)O | 1-[(4-chlorophenyl)methyl]-2-[(4-methylpiperazin-1-yl)methyl]cyclooctan-1-ol | 1-[(4-chlorophenyl)methyl]-2-[(4-methylpiperazin-1-yl)methyl]cyclooctan-1-ol | null | {"ca":1,"de":2,"ep":1,"jp":1,"us":4} | null |
InChI=1S/C12H18O4/c1-7-8(2)12(4,9(3)10(7)14)11(15)16-6-5-13/h9,13H,5-6H2,1-4H3 | BDJRPDASPQPESJ-UHFFFAOYSA-N | CC1C(=O)C(C)=C(C)C1(C)C(=O)OCCO | C12H18O4 | null | null | 2-hydroxyethyl 1,2,3,5-tetramethyl-4-oxocyclopent-2-ene-1-carboxylate | null | null | null |
InChI=1S/C6H14N2.ClH/c1-8(2)5-6-3-4-7-6;/h6-7H,3-5H2,1-2H3;1H/t6-;/m0./s1/i1D3,2D3; | BDJWKJAHQSPWLT-YJCWCYFASA-N | Cl.[2H]C([2H])([2H])N(C[C@@H]1CCN1)C([2H])([2H])[2H] | C6H15ClN2 | Cl.[2H]C([2H])([2H])N(CC1CCN1)C([2H])([2H])[2H] | null | {[(2S)-azetidin-2-yl]methyl}di(²H₃)methylamine hydrochloride | null | null | null |
InChI=1S/C29H37N3O12/c1-6-13-40-31-28(37)43-23-21(34)27(44-29(3,4)24(23)38-5)41-18-8-7-17-20(33)19(26(36)42-22(17)16(18)2)25(35)30-9-10-32-11-14-39-15-12-32/h1,7-8,21,23-24,27,33-34H,9-15H2,2-5H3,(H,30,35)(H,31,37)/t21-,23+,24-,27-/m1/s1 | BDJXOVAHODDJOL-IFZRMHHFSA-N | CC1=C(C=CC2=C1OC(=O)C(=C2O)C(=O)NCCN3CCOCC3)O[C@H]4[C@@H]([C@@H]([C@H](C(O4)(C)C)OC)OC(=O)NOCC#C)O | C29H37N3O12 | C#CCONC(=O)O[C@H]1[C@@H](O)[C@H](Oc2ccc3c(O)c(C(=O)NCCN4CCOCC4)c(=O)oc3c2C)OC(C)(C)[C@@H]1OC | [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-8-methyl-3-(2-morpholin-4-ylethylcarbamoyl)-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] N-prop-2-ynoxycarbamate | (3R,4S,5R,6R)-5-hydroxy-6-[(4-hydroxy-8-methyl-3-{[2-(morpholin-4-yl)ethyl]carbamoyl}-2-oxo-2H-chromen-7-yl)oxy]-3-methoxy-2,2-dimethyloxan-4-yl N-(prop-2-yn-1-yloxy)carbamate | {"alternativeParents":["CHEMONTID:0004165","CHEMONTID:0002907","CHEMONTID:0001498","CHEMONTID:0002207","CHEMONTID:0003410","CHEMONTID:0000481","CHEMONTID:0002448","CHEMONTID:0000392","CHEMONTID:0002012","CHEMONTID:0004144","CHEMONTID:0003889","CHEMONTID:0001661","CHEMONTID:0002239","CHEMONTID:0000050","CHEMONTID:000166... | null | null |
InChI=1S/C26H26O6/c1-16-23(13-12-20-19-10-6-7-11-21(19)26(28)32-24(16)20)31-14-17-8-4-5-9-18(17)22(15-29-2)25(27)30-3/h4-5,8-9,12-13,15H,6-7,10-11,14H2,1-3H3/b22-15+ | BDJXVWZFIMJIKO-PXLXIMEGSA-N | CC1=C(C=CC2=C1OC(=O)C3=C2CCCC3)OCC4=CC=CC=C4/C(=C\OC)/C(=O)OC | C26H26O6 | CC1=C(C=CC2=C1OC(=O)C3=C2CCCC3)OCC4=CC=CC=C4C(=COC)C(=O)OC | methyl (E)-3-methoxy-2-[2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxymethyl]phenyl]prop-2-enoate | methyl (2E)-3-methoxy-2-{2-[({4-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)methyl]phenyl}prop-2-enoate | {"alternativeParents":["CHEMONTID:0000145","CHEMONTID:0003410","CHEMONTID:0000037","CHEMONTID:0002341","CHEMONTID:0000481","CHEMONTID:0000128","CHEMONTID:0003891","CHEMONTID:0003626","CHEMONTID:0004144","CHEMONTID:0003416","CHEMONTID:0000050","CHEMONTID:0004140","CHEMONTID:0001137","CHEMONTID:0001831","CHEMONTID:000415... | null | null |
InChI=1S/C41H37F3N6O8S/c42-26-14-15-49(22-26)59(55,56)48-31-11-10-30(43)36(37(31)44)38(52)29-20-46-39-28(29)18-25(19-45-39)23-6-8-27(9-7-23)57-16-1-2-17-58-33-5-3-4-24-21-50(41(54)35(24)33)32-12-13-34(51)47-40(32)53/h3-11,18-20,26,32,48H,1-2,12-17,21-22H2,(H,45,46)(H,47,51,53)/t26-,32?/m1/s1 | BDJZLFDMFCOCCA-PSPFREQMSA-N | F[C@@H]1CCN(C1)[S](=O)(=O)NC1=CC=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(OCCCCOC3=C4C(=O)N(CC4=CC=C3)C3CCC(=O)NC3=O)C=C2)=C1F | C41H37F3N6O8S | null | null | (3R)-N-(3-{5-[4-(4-{[2-(2,6-dioxopiperidin-3-yl)-3-oxo-2,3-dihydro-1H-isoindol-4-yl]oxy}butoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl}-2,4-difluorophenyl)-3-fluoropyrrolidine-1-sulfonamide | null | null | null |
InChI=1S/C23H18Cl2F3N5O7/c1-4-6-13-16(9-29)32-33(18-14(24)7-12(8-15(18)25)23(26,27)28)19(13)31-22(37)40-21(20(36)38-5-2)39-17(35)10-30-11(3)34/h7-8,21H,5,10H2,1-3H3,(H,30,34)(H,31,37) | BDKASEXDTFCFMB-UHFFFAOYSA-N | CCOC(=O)C(OC(=O)CNC(C)=O)OC(=O)NC1=C(C#CC)C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C#N | C23H18Cl2F3N5O7 | null | null | 1-[({3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(prop-1-yn-1-yl)-1H-pyrazol-5-yl}carbamoyl)oxy]-2-ethoxy-2-oxoethyl 2-acetamidoacetate | null | null | null |
InChI=1S/C22H21ClN8O5/c1-5-35-21-24-20(31(33)34)25-29(21)14-9-10-19(17(23)11-14)36-12-16-15(13(2)3)7-6-8-18(16)30-22(32)28(4)26-27-30/h6-11H,2,5,12H2,1,3-4H3 | BDKCHJUPWYUQHL-UHFFFAOYSA-N | CCOC1=NC(=NN1C1=CC(Cl)=C(OCC2=C(C=CC=C2C(C)=C)N2N=NN(C)C2=O)C=C1)[N](=O)=O | C22H21ClN8O5 | CCOC1=NC(=NN1C1=CC(Cl)=C(OCC2=C(C=CC=C2C(C)=C)N2N=NN(C)C2=O)C=C1)N(=O)=O | null | 1-(2-{[2-chloro-4-(5-ethoxy-3-nitro-1H-1,2,4-triazol-1-yl)phenoxy]methyl}-3-(prop-1-en-2-yl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C15H18N6O5S/c1-9(22)10-6-4-5-7-11(10)20-27(24,25)21-15(23)19-14-17-12(16-2)8-13(18-14)26-3/h4-8,20H,1-3H3,(H3,16,17,18,19,21,23) | BDKCNNPQNTVYML-UHFFFAOYSA-N | CNC1=NC(NC(=O)N[S](=O)(=O)NC2=C(C=CC=C2)C(C)=O)=NC(OC)=C1 | C15H18N6O5S | null | null | 1-[(2-acetylphenyl)sulfamoyl]-3-[4-methoxy-6-(methylamino)pyrimidin-2-yl]urea | null | null | null |
InChI=1S/C34H53N13O12/c1-4-16(2)27(36)32(56)46-22(8-19-10-38-15-42-19)30(54)45-21(7-18-9-37-14-41-18)29(53)40-11-25(51)39-12-26(52)43-23(13-48)31(55)47-28(17(3)49)33(57)44-20(34(58)59)5-6-24(35)50/h9-10,14-17,20-23,27-28,48-49H,4-8,11-13,36H2,1-3H3,(H2,35,50)(H,37,41)(H,38,42)(H,39,51)(H,40,53)(H,43,52)(H,44,57)(H,45,5... | BDKDVKZWESIHHX-OGWUKHCXSA-N | CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC1=CN=CN1)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(O)=O | C34H53N13O12 | CCC(C)C(N)C(=O)NC(CC1=CN=CN1)C(=O)NC(CC1=CN=CN1)C(=O)NCC(=O)NCC(=O)NC(CO)C(=O)NC(C(C)O)C(=O)NC(CCC(N)=O)C(O)=O | null | (2S)-2-[(2S,3R)-2-[(2S)-2-(2-{2-[(2S)-2-[(2S)-2-[(2S,3S)-2-amino-3-methylpentanamido]-3-(1H-imidazol-5-yl)propanamido]-3-(1H-imidazol-5-yl)propanamido]acetamido}acetamido)-3-hydroxypropanamido]-3-hydroxybutanamido]-4-carbamoylbutanoic acid | null | null | null |
InChI=1S/C24H22ClF3N4O5/c1-5-35-22-16(24(26,27)28)12-37-21(22)14-9-13(2)20(10-17(14)25)36-11-15-18(7-6-8-19(15)34-4)32-23(33)31(3)29-30-32/h6-10,12H,5,11H2,1-4H3 | BDKFMRYEVJFQIL-UHFFFAOYSA-N | CCOC1=C(OC=C1C(F)(F)F)C1=C(Cl)C=C(OCC2=C(C=CC=C2OC)N2N=NN(C)C2=O)C(C)=C1 | C24H22ClF3N4O5 | null | null | 1-[2-({5-chloro-4-[3-ethoxy-4-(trifluoromethyl)furan-2-yl]-2-methylphenoxy}methyl)-3-methoxyphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C30H27Cl2N3O2/c1-2-15-37-30(36)27(19-34)29(35-20-21-9-5-3-6-10-21)17-24(25-16-23(31)13-14-28(25)32)26(18-33)22-11-7-4-8-12-22/h3-14,16,24,26,35H,2,15,17,20H2,1H3/b29-27-/t24-,26-/m0/s1 | BDKGCBWGJLKIGU-RQOAOXCJSA-N | CCCOC(=O)C(\C#N)=C(\C[C@H]([C@@H](C#N)C1=CC=CC=C1)C1=C(Cl)C=CC(Cl)=C1)NCC1=CC=CC=C1 | C30H27Cl2N3O2 | null | null | propyl (2Z,5R,6R)-3-(benzylamino)-2,6-dicyano-5-(2,5-dichlorophenyl)-6-phenylhex-2-enoate | null | null | null |
InChI=1S/C14H10F2N4S2/c1-20-7-18-5-10(20)8(4-17)14-21-6-11(22-14)12-9(15)2-3-19-13(12)16/h2-3,5,7,11H,6H2,1H3 | BDKIZGHIIAPPRO-UHFFFAOYSA-N | CN1C=NC=C1C(C#N)=C1SCC(S1)C1=C(F)N=CC=C1F | C14H10F2N4S2 | null | null | 2-[4-(2,4-difluoropyridin-3-yl)-1,3-dithiolan-2-ylidene]-2-(1-methyl-1H-imidazol-5-yl)acetonitrile | null | null | null |
InChI=1S/C20H17N5O3S/c1-4-6-13-7-5-8-16(25-20(26)24(2)22-23-25)15(13)12-28-18-9-14-11-21-29-19(14)10-17(18)27-3/h5,7-11H,12H2,1-3H3 | BDKJZTIXEIKXTI-UHFFFAOYSA-N | COC1=C(OCC2=C(C=CC=C2C#CC)N2N=NN(C)C2=O)C=C2C=NSC2=C1 | C20H17N5O3S | null | null | 1-(2-{[(6-methoxy-1,2-benzothiazol-5-yl)oxy]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/C13H16F3N3O3S2/c1-11(2,9-19-18-8(7-17)22-9)12(3,10(23)21-4)24(20)6-5-13(14,15)16/h5-6H2,1-4H3 | BDKNHMKINYWHEN-UHFFFAOYSA-N | COC(=S)C(C)([S](=O)CCC(F)(F)F)C(C)(C)C1=NN=C(O1)C#N | C13H16F3N3O3S2 | null | null | methyl 3-(5-cyano-1,3,4-oxadiazol-2-yl)-2,3-dimethyl-2-(3,3,3-trifluoropropanesulfinyl)butanethioate | null | null | null |
InChI=1S/C12H22/c1-5-7-8-9-10-11-12(3,4)6-2/h5-9H2,1-4H3 | BDKOCLJPGLKQMZ-UHFFFAOYSA-N | CCCCCC#CC(C)(C)CC | C12H22 | CCCCCC#CC(C)(C)CC | 3,3-dimethyldec-4-yne | 3,3-dimethyldec-4-yne | {"alternativeparents":["CHEMONTID:0004476"],"class":"CHEMONTID:0004475","directparent":"CHEMONTID:0002438","intermediatenodes":["CHEMONTID:0002847","CHEMONTID:0001301"],"kingdom":"CHEMONTID:0000000","molecularframework":"Aliphatic acyclic compounds","subclass":"CHEMONTID:0002843","substituents":["Monosubstituted alkyne... | null | null |
InChI=1S/C7H11BrO/c1-7(6-9)4-2-3-5-8/h6H,1-5H2 | BDKOGYWPUILFSD-UHFFFAOYSA-N | BrCCCCC(=C)C=O | C7H11BrO | C=C(CCCCBr)C=O | 6-bromo-2-methylidenehexanal | 6-bromo-2-methylidenehexanal | null | null | null |
InChI=1S/C15H15N3O/c1-12(19)11-15(13-7-9-16-10-8-13)18-17-14-5-3-2-4-6-14/h2-10,17H,11H2,1H3 | BDKROSPMZHXACV-UHFFFAOYSA-N | CC(=O)CC(=NNC1=CC=CC=C1)C1=CC=NC=C1 | C15H15N3O | null | null | 4-(2-phenylhydrazin-1-ylidene)-4-(pyridin-4-yl)butan-2-one | null | null | null |
InChI=1S/C9H20SSi/c1-9(2,3)7-8-10-11(4,5)6/h7-8H,1-6H3/b8-7- | BDKUARVDPOHZOI-FPLPWBNLSA-N | CC(C)(C)/C=C\S[Si](C)(C)C | C9H20SSi | CC(C)(C)C=CS[Si](C)(C)C | [(Z)-3,3-dimethylbut-1-enyl]sulfanyl-trimethylsilane | {[(1Z)-3,3-dimethylbut-1-en-1-yl]sulfanyl}trimethylsilane | {"alternativeParents":["CHEMONTID:0003260","CHEMONTID:0003998","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004479","intermediateNodes":["CHEMONTID:0004445"],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic acyclic compounds","subclass":"CHEMONTID:0003194","substituents":["Trialkylheterosilane","Organic... | null | null |
InChI=1S/C18H27NO/c1-2-6-15(7-3-1)14-20-18-9-5-4-8-17(18)16-10-12-19-13-11-16/h4-5,8-9,15-16,19H,1-3,6-7,10-14H2 | BDKVYPCLPUAFTA-UHFFFAOYSA-N | C(OC1=C(C=CC=C1)C1CCNCC1)C1CCCCC1 | C18H27NO | C1CCC(CC1)COC2=CC=CC=C2C3CCNCC3 | 4-[2-(cyclohexylmethoxy)phenyl]piperidine | 4-[2-(cyclohexylmethoxy)phenyl]piperidine | {"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0003899","CHEMONTID:0000128","CHEMONTID:0002228","CHEMONTID:0004139","CHEMONTID:0004150"],"substituents":["Phenylpiperidine","Phenoxy compound","Phenol ether","Alkyl aryl ether","Aralkylamine","Monocyclic benzene moiety","B... | {"jp":1} | null |
InChI=1S/C16H15NO4/c1-2-21-12-7-5-6-11(10-12)17-15(18)13-8-3-4-9-14(13)16(19)20/h3-10H,2H2,1H3,(H,17,18)(H,19,20) | BDKZUMXEGBKSSP-UHFFFAOYSA-N | CCOC1=CC=CC(NC(=O)C2=C(C=CC=C2)C(O)=O)=C1 | C16H15NO4 | CCOC1=CC=CC(NC(=O)C2=C(C=CC=C2)C(O)=O)=C1 | 2-[(3-ethoxyphenyl)carbamoyl]benzoic acid | 2-[(3-ethoxyphenyl)carbamoyl]benzoic acid | null | null | null |
InChI=1S/C24H29N3O2S/c1-24(2,3)29-23(28)26-11-7-20-19(15-26)18-13-17(16-5-8-25-9-6-16)14-21-22(18)27(20)10-4-12-30-21/h5-6,8-9,13-14,19-20H,4,7,10-12,15H2,1-3H3/t19-,20-/m0/s1 | BDLCGZYSOCMBMY-YLBUIOQXSA-N | [H][C@]12CCN(C[C@@]1([H])C1=CC(=CC3=C1N2CCCS3)C1=CC=NC=C1)C(=O)OC(C)(C)C | C24H29N3O2S | [H]C12CCN(CC1([H])C1=CC(=CC3=C1N2CCCS3)C1=CC=NC=C1)C(=O)OC(C)(C)C | null | tert-butyl (11S,16R)-3-(pyridin-4-yl)-6-thia-10,14-diazatetracyclo[8.6.1.0⁵,¹⁷.0¹¹,¹⁶]heptadeca-1,3,5(17)-triene-14-carboxylate | {"alternativeParents":["CHEMONTID:0000317","CHEMONTID:0002411","CHEMONTID:0000211","CHEMONTID:0003901","CHEMONTID:0003899","CHEMONTID:0003863","CHEMONTID:0002448","CHEMONTID:0004144","CHEMONTID:0001162","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"... | {"ca":1,"ep":1,"us":2} | null |
InChI=1S/C15H10FNO4S/c16-12-6-5-10-2-1-9-3-4-11(15(18)17-19)7-13(9)22(20,21)14(10)8-12/h1-8,19H,(H,17,18) | BDLCTACDLAGLJD-UHFFFAOYSA-N | ONC(=O)C1=CC=C2C=CC3=CC=C(F)C=C3[S](=O)(=O)C2=C1 | C15H10FNO4S | ONC(=O)C1=CC=C2C=CC3=CC=C(F)C=C3S(=O)(=O)C2=C1 | null | 14-fluoro-N-hydroxy-2,2-dioxo-2λ⁶-thiatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,9,11,13-heptaene-5-carboxamide | null | null | null |
InChI=1S/C42H63N11O14/c1-19(2)32(40(64)52-33(22(5)56)42(66)67)51-36(60)26(12-13-31(44)57)47-37(61)27(15-23-16-45-25-10-7-6-9-24(23)25)48-38(62)28(17-54)49-35(59)21(4)46-39(63)30-11-8-14-53(30)41(65)29(18-55)50-34(58)20(3)43/h6-7,9-10,16,19-22,26-30,32-33,45,54-56H,8,11-15,17-18,43H2,1-5H3,(H2,44,57)(H,46,63)(H,47,61)(H... | BDLFSTIHEAJTKS-XBFKNMHHSA-N | CC(C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](C)N)C(=O)N[C@@H]([C@@H](C)O)C(O)=O | C42H63N11O14 | null | null | (2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-aminopropanamido]-3-hydroxypropanoyl]pyrrolidin-2-yl]formamido}propanamido]-3-hydroxypropanamido]-3-(1H-indol-3-yl)propanamido]-4-carbamoylbutanamido]-3-methylbutanamido]-3-hydroxybutanoic acid | null | null | null |
InChI=1S/C14H15NO2S/c1-8-9(2)14(17)13(7-11(8)16)18-12-6-4-3-5-10(12)15/h3-7,16-17H,15H2,1-2H3 | BDLIHURMMSULGM-UHFFFAOYSA-N | CC1=C(C)C(O)=C(SC2=C(N)C=CC=C2)C=C1O | C14H15NO2S | null | null | 5-[(2-aminophenyl)sulfanyl]-2,3-dimethylbenzene-1,4-diol | null | null | null |
InChI=1S/C58H32N2O2/c1-2-10-33(11-3-1)38-23-26-45-42(32-38)54-46(27-20-35-19-18-34-12-4-5-13-39(34)51(35)54)60(45)48-29-22-37-25-30-49-56-53(37)58(48)62-50-31-24-36-21-28-47(57(61-49)52(36)55(50)56)59-43-16-8-6-14-40(43)41-15-7-9-17-44(41)59/h1-32H | BDLLOCBGBLBYLO-UHFFFAOYSA-N | O1C2=C3C4=C(C=C2)C=CC(N2C5=CC=C(C=C5C5=C2C=CC2=C5C5=CC=CC=C5C=C2)C2=CC=CC=C2)=C4OC2=C3C3=C(C=C2)C=CC(N2C4=CC=CC=C4C4=CC=CC=C24)=C13 | C58H32N2O2 | null | null | 9-(14-{12-phenyl-9H-naphtho[2,1-c]carbazol-9-yl}-12,22-dioxahexacyclo[11.7.1.1⁴,²⁰.0²,¹¹.0³,⁸.0¹⁷,²¹]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaen-5-yl)-9H-carbazole | null | null | null |
InChI=1S/C14H13N2O2.3CO.Mn.Na/c1-10-5-7-11(8-6-10)16-13(14(17)18)12-4-2-3-9-15-12;3*1-2;;/h2-9,13H,1H3,(H,17,18);;;;;/q-1;;;;2*+1/p-1 | BDLRAHPYVPGBEA-UHFFFAOYSA-M | [Na+].CC1=CC=C(C=C1)[N-]1C2C(=O)[O-][Mn+]1(C#[O])(C#[O])(C#[O])[N]1=CC=CC=C21 | C17H12MnN2NaO5 | null | null | null | null | null | null |
InChI=1S/C25H24N6O4/c1-4-23-27-24(22(13-26)35-23)16-10-11-20(21(12-16)33-3)34-14-18-17(15-8-9-15)6-5-7-19(18)31-25(32)30(2)28-29-31/h5-7,10-12,15H,4,8-9,14H2,1-3H3 | BDLRNZSEJOTZMA-UHFFFAOYSA-N | CCC1=NC(=C(O1)C#N)C1=CC(OC)=C(OCC2=C(C=CC=C2C2CC2)N2N=NN(C)C2=O)C=C1 | C25H24N6O4 | null | null | 4-(4-{[2-cyclopropyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}-3-methoxyphenyl)-2-ethyl-1,3-oxazole-5-carbonitrile | null | null | null |
InChI=1S/C21H16ClF4N7O4/c1-10-27-18(19(30(10)2)33(35)36)11-7-13(21(24,25)26)17(8-15(11)23)37-9-12-14(22)5-4-6-16(12)32-20(34)31(3)28-29-32/h4-8H,9H2,1-3H3 | BDLSNJBWAGIGGS-UHFFFAOYSA-N | CN1N=NN(C1=O)C1=C(COC2=C(C=C(C3=C(N(C)C(C)=N3)[N](=O)=O)C(F)=C2)C(F)(F)F)C(Cl)=CC=C1 | C21H16ClF4N7O4 | CN1N=NN(C1=O)C1=C(COC2=C(C=C(C3=C(N(C)C(C)=N3)N(=O)=O)C(F)=C2)C(F)(F)F)C(Cl)=CC=C1 | null | 1-(3-chloro-2-{[4-(1,2-dimethyl-5-nitro-1H-imidazol-4-yl)-5-fluoro-2-(trifluoromethyl)phenoxy]methyl}phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C50H70N12O13S3/c1-26(42(66)61-38(25-76)47(71)56-33(16-19-77-2)49(73)62-18-6-9-39(62)48(72)57-34(50(74)75)17-20-78-3)55-44(68)35(21-27-10-12-29(63)13-11-27)59-46(70)37(23-41(53)65)60-45(69)36(58-43(67)31(51)14-15-40(52)64)22-28-24-54-32-8-5-4-7-30(28)32/h4-5,7-8,10-13,24,26,31,33-39,54,63,76H,6,9,14-23,25,51H2,... | BDLVIVTXAZCSNH-ZULLSREMSA-N | CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCSC)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@@H](N)CCC(N)=O)C(O)=O | C50H70N12O13S3 | null | null | (2S)-2-{[(2S)-1-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-carbamoylbutanamido]-3-(1H-indol-3-yl)propanamido]-3-carbamoylpropanamido]-3-(4-hydroxyphenyl)propanamido]propanamido]-3-sulfanylpropanamido]-4-(methylsulfanyl)butanoyl]pyrrolidin-2-yl]formamido}-4-(methylsulfanyl)butanoic acid | null | null | null |
InChI=1S/C21H19F7N4O3S2/c1-4-37(33,34)18-16(31-17(36-18)12-6-5-7-13(8-12)32(2)3)14-9-30-15(10-29-14)35-11-19(22,23)20(24,25)21(26,27)28/h5-10H,4,11H2,1-3H3 | BDLXEIXWSKLCCL-UHFFFAOYSA-N | CC[S](=O)(=O)C1=C(N=C(S1)C1=CC(=CC=C1)N(C)C)C1=NC=C(OCC(F)(F)C(F)(F)C(F)(F)F)N=C1 | C21H19F7N4O3S2 | null | null | 3-[5-(ethanesulfonyl)-4-[5-(2,2,3,3,4,4,4-heptafluorobutoxy)pyrazin-2-yl]-1,3-thiazol-2-yl]-N,N-dimethylaniline | null | null | null |
InChI=1S/C20H13ClF3N7O3S/c1-2-35(33,34)18-16(27-15-8-13(9-26-31(15)18)30-10-25-19(21)28-30)29-6-5-11-3-4-12(20(22,23)24)7-14(11)17(29)32/h3-10H,2H2,1H3 | BDLXGEZUETWGOW-UHFFFAOYSA-N | CC[S](=O)(=O)C1=C(N=C2C=C(C=NN12)N1C=NC(Cl)=N1)N1C=CC2=CC=C(C=C2C1=O)C(F)(F)F | C20H13ClF3N7O3S | null | null | 2-[7-(3-chloro-1H-1,2,4-triazol-1-yl)-3-(ethanesulfonyl)imidazo[1,2-b]pyridazin-2-yl]-7-(trifluoromethyl)-1,2-dihydroisoquinolin-1-one | null | null | null |
InChI=1S/C23H26N2O5S/c1-14-11-19(14)25-18-10-9-15(12-17(18)23(2,3)13-21(25)26)24-31(28,29)20-8-6-5-7-16(20)22(27)30-4/h5-10,12,14,19,24H,11,13H2,1-4H3 | BDMAFJQVBKKESH-UHFFFAOYSA-N | COC(=O)C1=C(C=CC=C1)[S](=O)(=O)NC1=CC=C2N(C3CC3C)C(=O)CC(C)(C)C2=C1 | C23H26N2O5S | null | null | methyl 2-{[4,4-dimethyl-1-(2-methylcyclopropyl)-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl]sulfamoyl}benzoate | null | null | null |
InChI=1S/C27H37NO2/c1-6-9-10-11-12-13-14-15-26-21(4)27(24(7-2)25(8-3)28-26)30-20-22-16-18-23(29-5)19-17-22/h16-19H,6-12,15,20H2,1-5H3 | BDMBXLJWYMAXQE-UHFFFAOYSA-N | CCCCCCC#CCC1=NC(CC)=C(CC)C(OCC2=CC=C(OC)C=C2)=C1C | C27H37NO2 | null | null | 2,3-diethyl-4-[(4-methoxyphenyl)methoxy]-5-methyl-6-(non-2-yn-1-yl)pyridine | null | null | null |
InChI=1S/C21H30ClNO6/c1-20(2,3)28-18(25)23-12-16(27-19(26)29-21(4,5)6)17(24)15(23)11-13-7-9-14(22)10-8-13/h7-10,15-17,24H,11-12H2,1-6H3/t15-,16+,17+/m1/s1 | BDMJGYLJRITHLJ-IKGGRYGDSA-N | CC(C)(C)OC(=O)N1C[C@@H]([C@H]([C@H]1CC2=CC=C(C=C2)Cl)O)OC(=O)OC(C)(C)C | C21H30ClNO6 | CC(C)(C)OC(=O)N1CC(C(C1CC2=CC=C(C=C2)Cl)O)OC(=O)OC(C)(C)C | tert-butyl (2R,3S,4S)-2-[(4-chlorophenyl)methyl]-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate | tert-butyl (2R,3S,4S)-4-{[(tert-butoxy)carbonyl]oxy}-2-[(4-chlorophenyl)methyl]-3-hydroxypyrrolidine-1-carboxylate | null | null | null |
InChI=1S/C17H17NO3S2/c1-12(2)14-5-4-13(3)17(10-14)23(19,20)21-15-6-8-16(9-7-15)22-11-18/h4-10,12H,1-3H3 | BDMJNENOJYGASS-UHFFFAOYSA-N | CC(C)C1=CC=C(C)C(=C1)[S](=O)(=O)OC1=CC=C(SC#N)C=C1 | C17H17NO3S2 | CC(C)C1=CC=C(C)C(=C1)S(=O)(=O)OC1=CC=C(SC#N)C=C1 | null | 4-(cyanosulfanyl)phenyl 2-methyl-5-(propan-2-yl)benzene-1-sulfonate | null | null | null |
InChI=1S/C26H27F3N2O2S/c1-4-31(5-2)23-14-10-21(11-15-23)25(20-8-12-22(13-9-20)26(27,28)29)18-30-34(32,33)24-16-6-19(3)7-17-24/h6-18,30H,4-5H2,1-3H3 | BDMLBKMXXUCSEW-UHFFFAOYSA-N | CCN(CC)C1=CC=C(C=C1)C(=CN[S](=O)(=O)C1=CC=C(C)C=C1)C1=CC=C(C=C1)C(F)(F)F | C26H27F3N2O2S | null | null | N-{2-[4-(diethylamino)phenyl]-2-[4-(trifluoromethyl)phenyl]ethenyl}-4-methylbenzene-1-sulfonamide | null | null | null |
InChI=1S/C17H12F3N3O3/c1-2-13(24)11(8-21)14(25)12-9-22-16(17(18,19)20)23(15(12)26)10-6-4-3-5-7-10/h3-7,9,24H,2H2,1H3 | BDMLSFXJBYLQNR-UHFFFAOYSA-N | CCC(O)=C(C#N)C(=O)C1=CN=C(N(C2=CC=CC=C2)C1=O)C(F)(F)F | C17H12F3N3O3 | null | null | 3-hydroxy-2-[6-oxo-1-phenyl-2-(trifluoromethyl)-1,6-dihydropyrimidine-5-carbonyl]pent-2-enenitrile | null | null | null |
InChI=1S/C27H28N4/c1-3-8-22(9-4-1)13-14-24-15-16-26(29-20-24)27(18-25-12-7-17-28-19-25)31-30-21-23-10-5-2-6-11-23/h2,5-7,10-12,15-17,19-20,22,30H,1,3-4,8-9,18,21H2 | BDMMJOYYSFNHBG-UHFFFAOYSA-N | C(NN=C(CC1=CN=CC=C1)C1=CC=C(C=N1)C#CC1CCCCC1)C1=CC=CC=C1 | C27H28N4 | null | null | 2-[1-(2-benzylhydrazin-1-ylidene)-2-(pyridin-3-yl)ethyl]-5-(2-cyclohexylethynyl)pyridine | null | null | null |
InChI=1S/C38H54ClN5O6S/c1-6-8-9-10-11-12-13-14-15-16-24-50-29-19-21-30(22-20-29)51(48,49)43-33-26-44(27-40-33)35(36(46)38(3,4)5)37(47)42-32-25-28(18-23-31(32)39)41-34(45)17-7-2/h18-23,25-27,35,43H,6-17,24H2,1-5H3,(H,41,45)(H,42,47) | BDMNZBMEIGSZCU-UHFFFAOYSA-N | CCCCCCCCCCCCOC1=CC=C(C=C1)[S](=O)(=O)NC1=CN(C=N1)C(C(=O)NC1=CC(NC(=O)CCC)=CC=C1Cl)C(=O)C(C)(C)C | C38H54ClN5O6S | null | null | N-(5-butanamido-2-chlorophenyl)-2-{4-[4-(dodecyloxy)benzenesulfonamido]-1H-imidazol-1-yl}-4,4-dimethyl-3-oxopentanamide | null | null | null |
InChI=1S/C29H30N2O4/c1-34-26-17-22-13-14-30-25(24(22)18-27(26)35-2)16-23(15-20-9-5-3-6-10-20)28(32)31(29(30)33)19-21-11-7-4-8-12-21/h3-12,17-18,23,25H,13-16,19H2,1-2H3 | BDMODEMDVQBCKH-UHFFFAOYSA-N | COC1=C(OC)C=C2C3CC(CC4=CC=CC=C4)C(=O)N(CC4=CC=CC=C4)C(=O)N3CCC2=C1 | C29H30N2O4 | null | null | 2,4-dibenzyl-10,11-dimethoxy-1H,2H,3H,4H,5H,7H,8H,12bH-[1,3]diazepino[4,3-a]isoquinoline-3,5-dione | null | null | null |
InChI=1S/C25H18IN5O7/c1-2-24(37-20(34)17-11-7-4-8-12-17)21(36-19(33)16-9-5-3-6-10-16)25(15-26,29-30-27)38-22(24)31-14-13-18(32)28-23(31)35/h1,3-14,21-22H,15H2,(H,28,32,35)/t21-,22+,24+,25+/m0/s1 | BDMOPZZJURBROX-WREZULKGSA-N | IC[C@]1(O[C@@H](N2C=CC(=O)NC2=O)[C@@](OC(=O)C2=CC=CC=C2)(C#C)[C@@H]1OC(=O)C1=CC=CC=C1)N=[N+]=[N-] | C25H18IN5O7 | null | null | (2R,3R,4S,5S)-5-azido-4-(benzoyloxy)-2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3-ethynyl-5-(iodomethyl)oxolan-3-yl benzoate | null | null | null |
InChI=1S/C24H27F2N3O5/c1-4-16-13-21(30)29(14-15-6-9-18(10-7-15)27-24(31)33-5-2)28-22(16)17-8-11-19(32-3)20(12-17)34-23(25)26/h6-12,16,23H,4-5,13-14H2,1-3H3,(H,27,31) | BDMQCZIGYDYBBE-UHFFFAOYSA-N | CCC1CC(=O)N(N=C1C2=CC(=C(C=C2)OC)OC(F)F)CC3=CC=C(C=C3)NC(=O)OCC | C24H27F2N3O5 | CCC1CC(=O)N(N=C1C2=CC(=C(C=C2)OC)OC(F)F)CC3=CC=C(C=C3)NC(=O)OCC | ethyl N-[4-[[3-[3-(difluoromethoxy)-4-methoxyphenyl]-4-ethyl-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]carbamate | ethyl N-[4-({3-[3-(difluoromethoxy)-4-methoxyphenyl]-4-ethyl-6-oxo-1,4,5,6-tetrahydropyridazin-1-yl}methyl)phenyl]carbamate | {"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000138","CHEMONTID:0000208","CHEMONTID:0000128","CHEMONTID:0001162","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0001027"],"directParent":"CHEMONTID:0004714","... | {"ca":2,"de":2,"ep":2,"jp":3,"no":1,"us":2,"wo":1} | null |
InChI=1S/C20H24BN2P/c1-22(2)23(21)24(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20/h3-17H,1-2,21H3 | BDMUITSDYJJTKX-UHFFFAOYSA-N | [H-][B+3]([H-])([H-])[N](N(C)C)=[P](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | C20H24BN2P | null | null | 2,2-dimethyl-1-(trihydrogeniuide-λ¹-boranetriiumyl)-1-(triphenyl-λ⁵-phosphanylidene)-1λ⁵-hydrazin-1-yl | null | null | null |
InChI=1S/C34H38N4O8S/c1-22(2)19-28(30(39)21-46-34(43)24-10-4-3-5-11-24)35-32(41)29-13-8-18-37-31(40)17-16-27(33(42)38(29)37)36-47(44,45)26-15-14-23-9-6-7-12-25(23)20-26/h3-7,9-12,14-15,20,22,27-29,36H,8,13,16-19,21H2,1-2H3,(H,35,41)/t27-,28-,29-/m0/s1 | BDMVSSABQBVYIC-AWCRTANDSA-N | CC(C)C[C@H](NC(=O)[C@@H]1CCCN2N1C(=O)[C@H](CCC2=O)N[S](=O)(=O)C1=CC2=C(C=CC=C2)C=C1)C(=O)COC(=O)C1=CC=CC=C1 | C34H38N4O8S | CC(C)CC(NC(=O)C1CCCN2N1C(=O)C(CCC2=O)NS(=O)(=O)C1=CC2=C(C=CC=C2)C=C1)C(=O)COC(=O)C1=CC=CC=C1 | null | (3S)-5-methyl-3-{[(1S,9S)-9-(naphthalene-2-sulfonamido)-6,10-dioxo-octahydro-1H-pyridazino[1,2-a][1,2]diazepin-1-yl]formamido}-2-oxohexyl benzoate | null | null | null |
InChI=1S/C15H11ClF6N2O/c1-24-5-9(11(6-24)15(20,21)22)13(25)23-7-14(18,19)10-3-2-8(17)4-12(10)16/h2-6H,7H2,1H3,(H,23,25) | BDMZPMWGPNNMRC-UHFFFAOYSA-N | CN1C=C(C(=O)NCC(F)(F)C2=C(Cl)C=C(F)C=C2)C(=C1)C(F)(F)F | C15H11ClF6N2O | null | null | N-[2-(2-chloro-4-fluorophenyl)-2,2-difluoroethyl]-1-methyl-4-(trifluoromethyl)-1H-pyrrole-3-carboxamide | null | null | null |
InChI=1S/C24H23F3N6O/c25-20-12-16(23-30-31-24(34-23)22(26)27)9-10-17(20)13-33-14-21(29-32-33)15-5-4-8-19(11-15)28-18-6-2-1-3-7-18/h4-5,8-12,14,18,22,28H,1-3,6-7,13H2 | BDNBGPQJHNBYEU-UHFFFAOYSA-N | C1CCC(CC1)NC2=CC=CC(=C2)C3=CN(N=N3)CC4=C(C=C(C=C4)C5=NN=C(O5)C(F)F)F | C24H23F3N6O | C1CCC(CC1)NC2=CC=CC(=C2)C3=CN(N=N3)CC4=C(C=C(C=C4)C5=NN=C(O5)C(F)F)F | N-cyclohexyl-3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]aniline | N-cyclohexyl-3-[1-({4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl}methyl)-1H-1,2,3-triazol-4-yl]aniline | null | null | null |
InChI=1S/C26H32N6O3S/c1-18-14-24(34)32(12-3-2-10-28-23(33)9-13-36)30-25(18)19-4-6-22(7-5-19)29-26(35)31-16-20-8-11-27-15-21(20)17-31/h4-8,11,15,18,36H,2-3,9-10,12-14,16-17H2,1H3,(H,28,33)(H,29,35) | BDNCCIZPYVUGFI-UHFFFAOYSA-N | CC1CC(=O)N(N=C1C2=CC=C(C=C2)NC(=O)N3CC4=C(C3)C=NC=C4)CCCCNC(=O)CCS | C26H32N6O3S | CC1CC(=O)N(N=C1C2=CC=C(C=C2)NC(=O)N3CC4=C(C3)C=NC=C4)CCCCNC(=O)CCS | N-[4-[4-methyl-6-oxo-1-[4-(3-sulfanylpropanoylamino)butyl]-4,5-dihydropyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide | N-(4-{4-methyl-6-oxo-1-[4-(3-sulfanylpropanamido)butyl]-1,4,5,6-tetrahydropyridazin-3-yl}phenyl)-1H,2H,3H-pyrrolo[3,4-c]pyridine-2-carboxamide | null | null | null |
InChI=1S/C24H24F4N6O2S/c1-5-13-10-19(15(22(26)27)11-14(13)21-20(25)23(28)29-32(21)3)37-12-16-17(8-7-9-18(16)36-6-2)34-24(35)33(4)30-31-34/h7-11,22H,5-6,12H2,1-4H3 | BDNDNHAZJSGCLM-UHFFFAOYSA-N | CCOC1=CC=CC(N2N=NN(C)C2=O)=C1CSC1=CC(CC)=C(C=C1C(F)F)C1=C(F)C(F)=NN1C | C24H24F4N6O2S | null | null | 1-[2-({[4-(3,4-difluoro-1-methyl-1H-pyrazol-5-yl)-2-(difluoromethyl)-5-ethylphenyl]sulfanyl}methyl)-3-ethoxyphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C18H13BrClN3O4/c1-3-23-18(25)15(17(27-9(2)24)13(7-21)22-23)14-10-5-4-6-11(19)16(10)26-8-12(14)20/h4-6H,3,8H2,1-2H3 | BDNFCIDCSQHLEQ-UHFFFAOYSA-N | CCN1N=C(C#N)C(OC(C)=O)=C(C1=O)C1=C(Cl)COC2=C(Br)C=CC=C12 | C18H13BrClN3O4 | null | null | 5-(8-bromo-3-chloro-2H-chromen-4-yl)-3-cyano-1-ethyl-6-oxo-1,6-dihydropyridazin-4-yl acetate | null | null | null |
InChI=1S/C27H29NO3/c1-3-8-22(9-4-1)27(23-10-5-2-6-11-23)31-24-12-7-16-28(19-24)17-15-21-13-14-25-26(18-21)30-20-29-25/h1-6,8-11,13-14,18,24,27H,7,12,15-17,19-20H2/t24-/m1/s1/i1D,2D,3D,4D,5D,6D,8D,9D,10D,11D,15D2,17D2,20D2,27D | BDNFQGRSKSQXRI-YQRPGUAYSA-N | [2H]C1=C(C(=C(C(=C1[2H])[2H])C([2H])(C2=C(C(=C(C(=C2[2H])[2H])[2H])[2H])[2H])O[C@@H]3CCCN(C3)C([2H])([2H])C([2H])([2H])C4=CC5=C(C=C4)OC(O5)([2H])[2H])[2H])[2H] | C27H29NO3 | C1CC(CN(C1)CCC2=CC3=C(C=C2)OCO3)OC(C4=CC=CC=C4)C5=CC=CC=C5 | (3R)-3-[deuterio-bis(2,3,4,5,6-pentadeuteriophenyl)methoxy]-1-[1,1,2,2-tetradeuterio-2-(2,2-dideuterio-1,3-benzodioxol-5-yl)ethyl]piperidine | (3R)-1-{2-[(2,2-²H₂)-2H-1,3-benzodioxol-5-yl](1,1,2,2-²H₄)ethyl}-3-{bis[(2,3,4,5,6-²H₅)phenyl](²H)methoxy}piperidine | {"alternativeParents":["CHEMONTID:0000186","CHEMONTID:0002542","CHEMONTID:0000296","CHEMONTID:0003899","CHEMONTID:0000195","CHEMONTID:0002239","CHEMONTID:0004140","CHEMONTID:0001167","CHEMONTID:0004139","CHEMONTID:0001656","CHEMONTID:0004557","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000369","intermediateNodes":[... | {"us":1} | null |
InChI=1S/C21H17F5N6O3S2/c1-30-20(33)32(29-28-30)15-4-3-5-16(37-21(24,25)26)14(15)10-34-13-8-6-12(7-9-13)31-11-27-17(36-2)18(31)35-19(22)23/h3-9,11,19H,10H2,1-2H3 | BDNFRPPVOAQBBC-UHFFFAOYSA-N | CSC1=C(OC(F)F)N(C=N1)C1=CC=C(OCC2=C(C=CC=C2SC(F)(F)F)N2N=NN(C)C2=O)C=C1 | C21H17F5N6O3S2 | null | null | 1-[2-({4-[5-(difluoromethoxy)-4-(methylsulfanyl)-1H-imidazol-1-yl]phenoxy}methyl)-3-[(trifluoromethyl)sulfanyl]phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C22H22Br2F2N4O2/c1-4-13-10-28-30(11-13)18-9-16(23)15(8-17(18)24)20(32-3)12(2)29-22(31)19-14(21(25)26)6-5-7-27-19/h5-12,20-21H,4H2,1-3H3,(H,29,31) | BDNGQPCETZHMBT-UHFFFAOYSA-N | CCC1=CN(N=C1)C1=CC(Br)=C(C=C1Br)C(OC)C(C)NC(=O)C1=C(C=CC=N1)C(F)F | C22H22Br2F2N4O2 | null | null | N-{1-[2,5-dibromo-4-(4-ethyl-1H-pyrazol-1-yl)phenyl]-1-methoxypropan-2-yl}-3-(difluoromethyl)pyridine-2-carboxamide | null | null | null |
InChI=1S/C25H37ClF3N3O5S3/c1-3-4-5-6-7-8-9-10-11-12-13-14-24(33)31-39(34,35)21-16-22-20(15-19(21)26)30-23(32(2)40(22,36)37)17-38-18-25(27,28)29/h6-7,15-16,23,30H,3-5,8-14,17-18H2,1-2H3,(H,31,33) | BDNHQNSQERCMMT-UHFFFAOYSA-N | CCCCC=CCCCCCCCC(=O)N[S](=O)(=O)C1=C(Cl)C=C2NC(CSCC(F)(F)F)N(C)[S](=O)(=O)C2=C1 | C25H37ClF3N3O5S3 | null | null | N-[(6-chloro-2-methyl-1,1-dioxo-3-{[(2,2,2-trifluoroethyl)sulfanyl]methyl}-3,4-dihydro-2H-1λ⁶,2,4-benzothiadiazin-7-yl)sulfonyl]tetradec-9-enamide | null | null | null |
InChI=1S/C23H20ClF3N4O/c1-13-22(23(24)31(2)29-13)21(30-32-3)11-17(14-5-4-6-16(25)9-14)18(12-28)15-7-8-19(26)20(27)10-15/h4-10,17-18H,11H2,1-3H3 | BDNMADJBGJQTQY-UHFFFAOYSA-N | CON=C(CC(C(C#N)C1=CC(F)=C(F)C=C1)C1=CC(F)=CC=C1)C1=C(Cl)N(C)N=C1C | C23H20ClF3N4O | null | null | 5-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)-2-(3,4-difluorophenyl)-3-(3-fluorophenyl)-5-(methoxyimino)pentanenitrile | null | null | null |
InChI=1S/C19H22BrF8NO3S/c1-4-5-14(12-6-8-13(9-7-12)18(23,24)25)17(20,15(30)29(2)3)33(31,32)11-10-16(21,22)19(26,27)28/h6-9,14H,4-5,10-11H2,1-3H3 | BDNQIJHNXDYGBZ-UHFFFAOYSA-N | CCCC(C1=CC=C(C=C1)C(F)(F)F)C(Br)(C(=O)N(C)C)[S](=O)(=O)CCC(F)(F)C(F)(F)F | C19H22BrF8NO3S | CCCC(C1=CC=C(C=C1)C(F)(F)F)C(Br)(C(=O)N(C)C)S(=O)(=O)CCC(F)(F)C(F)(F)F | null | 2-bromo-N,N-dimethyl-2-(3,3,4,4,4-pentafluorobutanesulfonyl)-3-[4-(trifluoromethyl)phenyl]hexanamide | null | null | null |
InChI=1S/C11H16O2S/c1-7-4-9-6-13-10(12)11(9,14-3)5-8(7)2/h9H,4-6H2,1-3H3/t9-,11+/m0/s1 | BDNQIZZINNZELI-GXSJLCMTSA-N | [H][C@]12COC(=O)[C@]1(CC(C)=C(C)C2)SC | C11H16O2S | [H]C12COC(=O)C1(CC(C)=C(C)C2)SC | null | (3aS,7aR)-5,6-dimethyl-7a-(methylsulfanyl)-1,3,3a,4,7,7a-hexahydro-2-benzofuran-1-one | null | null | null |
InChI=1S/C9H6N.Na/c1-2-6-9-8(4-1)5-3-7-10-9;/h1-2,4-7H; | BDNSAGZTIMIOQG-UHFFFAOYSA-N | [Na]C1=CC2=C(C=CC=C2)N=C1 | C9H6NNa | null | null | 3-sodioquinoline | null | null | null |
InChI=1S/C16H14BrIN4O2S/c1-2-25(24)16-14(20-13-7-9(17)5-6-22(13)16)21-15(23)11-4-3-10(18)8-12(11)19/h3-8H,2,19H2,1H3,(H,21,23) | BDNUWZPYMDRAKC-UHFFFAOYSA-N | CC[S](=O)C1=C(NC(=O)C2=C(N)C=C(I)C=C2)N=C2C=C(Br)C=CN12 | C16H14BrIN4O2S | null | null | 2-amino-N-[7-bromo-3-(ethanesulfinyl)imidazo[1,2-a]pyridin-2-yl]-4-iodobenzamide | null | null | null |
InChI=1S/C39H40/c1-6-16-32(17-7-1)26-28-37(34-20-10-3-11-21-34)30-39(36-24-14-5-15-25-36)31-38(35-22-12-4-13-23-35)29-27-33-18-8-2-9-19-33/h1-25,37-39H,26-31H2 | BDNXSMXBSABNSH-UHFFFAOYSA-N | C1=CC=C(C=C1)CCC(CC(CC(CCC2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=CC=C5 | C39H40 | C1=CC=C(C=C1)CCC(CC(CC(CCC2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=CC=C5 | 1,3,7,9-tetraphenylnonan-5-ylbenzene | (3,5,7,9-tetraphenylnonyl)benzene | {"alternativeParents":["CHEMONTID:0001392","CHEMONTID:0003467","CHEMONTID:0002279","CHEMONTID:0004477","CHEMONTID:0004475"],"directParent":"CHEMONTID:0002651","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic compounds","subclass":"CHEMONTID:0002651","substituents":["Lin... | {"ca":5,"cn":6,"ep":5,"jp":10,"sg":3,"tw":4,"us":16,"wo":10} | null |
InChI=1S/C23H20F3N3O/c1-13-7-8-14-6-5-11-27-18(14)19(13)29-20(28-22(2,3)4)17-12-15(23(24,25)26)9-10-16(17)21(29)30/h5-12H,1-4H3/b28-20+ | BDNYHFFHQZJJGJ-VFCFBJKWSA-N | CC1=C(N2C(=O)C3=CC=C(C=C3\C2=N/C(C)(C)C)C(F)(F)F)C2=C(C=CC=N2)C=C1 | C23H20F3N3O | null | null | (3E)-3-(tert-butylimino)-2-(7-methylquinolin-8-yl)-5-(trifluoromethyl)-2,3-dihydro-1H-isoindol-1-one | null | null | null |
InChI=1S/2C7H6NO2.Cu/c2*9-6-8(10)7-4-2-1-3-5-7;/h2*1-6H;/q2*-1;+2 | BDNZNDDRRJRIHY-UHFFFAOYSA-N | [O-]1N(C=[O][Cu++]11[O-]N(C=[O]1)C1=CC=CC=C1)C1=CC=CC=C1 | C14H12CuN2O4 | null | null | 2,7-diphenyl-1λ³-oxa-4λ³-oxa-6λ³-oxa-9λ³-oxa-2,7-diaza-5-cupraspiro[4.4]nona-3,8-diene-5,5-bis(ylium)-1,6-diide | null | null | null |
InChI=1S/2C13H12N.C11H19O2.Ir/c2*1-10-5-3-7-12(9-10)13-11(2)6-4-8-14-13;1-10(2,3)8(12)7-9(13)11(4,5)6;/h2*3-6,8-9H,1-2H3;7H,1-6H3;/q3*-1;+3/i2*1D3,2D3;; | BDOFKSDSYMNUQN-YLPPIPGESA-N | [2H]C([2H])([2H])C1=CC=[C-]2C(=C1)C1=C(C=CC=[N]1[Ir+3]2123[O]=C([CH-]C(=[O]1)C(C)(C)C)C(C)(C)C)C([2H])([2H])[2H].[2H]C([2H])([2H])C1=CC=[C-]2C(=C1)C1=C(C=CC=[N]31)C([2H])([2H])[2H] |c:6,8,13,15,20,23,46,51,t:4,11,41,43,49,53,(,11.96,;1.23,12.67,;.52,13.9,;1.94,13.9,;2.46,11.96,;3.79,12.74,;5.12,11.96,;5.12,10.41,;3.79,... | C37H43IrN2O2 | null | null | null | null | null | null |
InChI=1S/C28H15BrF14N2O3S/c1-2-49-23(48)45(20-16(26(35,36)37)10-14(11-17(20)29)24(31,27(38,39)40)28(41,42)43)22(47)15-4-3-5-18(19(15)30)44-21(46)12-6-8-13(9-7-12)25(32,33)34/h3-11H,2H2,1H3,(H,44,46) | BDOHNUBNZHDGLU-UHFFFAOYSA-N | CCSC(=O)N(C(=O)C1=C(F)C(NC(=O)C2=CC=C(C=C2)C(F)(F)F)=CC=C1)C1=C(C=C(C=C1Br)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F | C28H15BrF14N2O3S | CCSC(=O)N(C(=O)C1=C(F)C(NC(=O)C2=CC=C(C=C2)C(F)(F)F)=CC=C1)C1=C(C=C(C=C1Br)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F | null | N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-N-[(ethylsulfanyl)carbonyl]-2-fluoro-3-[4-(trifluoromethyl)benzamido]benzamide | null | null | null |
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