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chemical-structure

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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/C19H17F3N2O2/c1-11(2)26-18(25)9-13(12-6-7-24-17(22)8-12)14(10-23)19-15(20)4-3-5-16(19)21/h3-8,11,13-14H,9H2,1-2H3/t13-,14-/m1/s1
BJYSXCIYCVLVDA-ZIAGYGMSSA-N
CC(C)OC(=O)C[C@@H]([C@@H](C#N)C1=C(F)C=CC=C1F)C1=CC=NC(F)=C1
C19H17F3N2O2
null
null
propan-2-yl (3S,4R)-4-cyano-4-(2,6-difluorophenyl)-3-(2-fluoropyridin-4-yl)butanoate
null
null
null
InChI=1S/C19H24N2O2/c1-20(2)16-10-8-14(9-11-16)12-15-13-21(19(23)18(15)22)17-6-4-3-5-7-17/h8-12,17H,3-7,13H2,1-2H3
BJYYPMJDEGCSSR-UHFFFAOYSA-N
CN(C)C1=CC=C(C=C1)C=C2CN(C(=O)C2=O)C3CCCCC3
C19H24N2O2
CN(C)C1=CC=C(C=C1)C=C2CN(C(=O)C2=O)C3CCCCC3
1-cyclohexyl-4-[[4-(dimethylamino)phenyl]methylidene]pyrrolidine-2,3-dione
1-cyclohexyl-4-{[4-(dimethylamino)phenyl]methylidene}pyrrolidine-2,3-dione
{"alternativeParents":["CHEMONTID:0000284","CHEMONTID:0003032","CHEMONTID:0003031","CHEMONTID:0003449","CHEMONTID:0001664","CHEMONTID:0000160","CHEMONTID:0003487","CHEMONTID:0000347","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0003901","intermediateNodes":["CHEMONTID:0002452",...
null
null
InChI=1S/C27H35N5O2/c1-18(2)32-23-11-6-5-10-22(23)26(30-32)27(34)28-16-21-12-14-31(15-13-21)17-24(33)29-25-19(3)8-7-9-20(25)4/h5-11,18,21H,12-17H2,1-4H3,(H,28,34)(H,29,33)
BJYYQOONRMHTGW-UHFFFAOYSA-N
CC1=C(C(=CC=C1)C)NC(=O)CN2CCC(CC2)CNC(=O)C3=NN(C4=CC=CC=C43)C(C)C
C27H35N5O2
CC1=C(C(=CC=C1)C)NC(=O)CN2CCC(CC2)CNC(=O)C3=NN(C4=CC=CC=C43)C(C)C
N-[[1-[2-(2,6-dimethylanilino)-2-oxoethyl]piperidin-4-yl]methyl]-1-propan-2-ylindazole-3-carboxamide
N-[(1-{[(2,6-dimethylphenyl)carbamoyl]methyl}piperidin-4-yl)methyl]-1-(propan-2-yl)-1H-indazole-3-carboxamide
{"alternativeParents":["CHEMONTID:0004552","CHEMONTID:0000285","CHEMONTID:0004209","CHEMONTID:0004207","CHEMONTID:0003282","CHEMONTID:0004817","CHEMONTID:0000195","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0001663","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"...
{"ca":1,"cn":2,"ep":2,"jp":2,"us":2}
null
InChI=1S/C19H23N3O6/c1-6-27-18(24)16-15(12-9-7-8-10-13(12)22(25)26)14(11(2)21(16)20)17(23)28-19(3,4)5/h7-10H,6,20H2,1-5H3
BJYYTONLHORABR-UHFFFAOYSA-N
CCOC(=O)C1=C(C(C(=O)OC(C)(C)C)=C(C)N1N)C1=C(C=CC=C1)[N](=O)=O
C19H23N3O6
null
null
4-tert-butyl 2-ethyl 1-amino-5-methyl-3-(2-nitrophenyl)-1H-pyrrole-2,4-dicarboxylate
null
null
null
InChI=1S/C23H30O3Si/c1-6-25-18-17-20(19-24-5)26-27(23(2,3)4,21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-19H,6H2,1-5H3/b18-17+,20-19-
BJYZADRMAABFPV-ZXLWJTIRSA-N
CCO/C=C/C(=C/OC)/O[Si](C1=CC=CC=C1)(C2=CC=CC=C2)C(C)(C)C
C23H30O3Si
CCOC=CC(=COC)O[Si](C1=CC=CC=C1)(C2=CC=CC=C2)C(C)(C)C
tert-butyl-[(1Z,3E)-4-ethoxy-1-methoxybuta-1,3-dien-2-yl]oxy-diphenylsilane
tert-butyl({[(1Z,3E)-4-ethoxy-1-methoxybuta-1,3-dien-2-yl]oxy})diphenylsilane
null
null
null
InChI=1S/C21H30O4/c1-4-20(19(24)25)9-7-11(2)16-14(20)8-10-21-15(16)6-5-13(18(21)23)12(3)17(21)22/h11,13-16,18,23H,3-10H2,1-2H3,(H,24,25)/t11-,13-,14-,15-,16+,18?,20-,21+/m0/s1
BJZAFOCETGHLLR-HJWDERIISA-N
[H][C@@]12CC[C@@]3([H])[C@]4([H])[C@@H](C)CC[C@](CC)(C(O)=O)[C@@]4([H])CC[C@]3(C1O)C(=O)C2=C
C21H30O4
[H]C12CCC3([H])C4([H])C(C)CCC(CC)(C(O)=O)C4([H])CCC3(C1O)C(=O)C2=C
null
(1S,4S,5S,8S,9S,10S,13S)-5-ethyl-16-hydroxy-8-methyl-14-methylidene-15-oxotetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylic acid
null
null
null
InChI=1S/C27H28N2O3/c1-32-27(31)23-22-12-7-15-29(22)25(21-14-13-19-10-5-6-11-20(19)16-21)24(23)26(30)28-17-18-8-3-2-4-9-18/h2-6,8-11,13-14,16,22-25H,7,12,15,17H2,1H3,(H,28,30)/t22-,23-,24-,25-/m1/s1
BJZFTBNYXHVGMR-KEUVEKLNSA-N
[H][C@]12CCCN1[C@@H]([C@@H]([C@@H]2C(=O)OC)C(=O)NCC1=CC=CC=C1)C1=CC2=C(C=CC=C2)C=C1
C27H28N2O3
[H]C12CCCN1C(C(C2C(=O)OC)C(=O)NCC1=CC=CC=C1)C1=CC2=C(C=CC=C2)C=C1
null
methyl (1S,2R,3S,7aR)-2-(benzylcarbamoyl)-3-(naphthalen-2-yl)-hexahydro-1H-pyrrolizine-1-carboxylate
null
null
null
InChI=1S/C34H43ClN4O9/c1-9-25(29-16-30(37-48-29)47-34(2,3)4)36-33(42)39-19-31(40)38(18-24-27(45-7)14-23(43-5)15-28(24)46-8)17-21(32(39)41)12-20-13-22(35)10-11-26(20)44-6/h10-11,13-16,21,25H,9,12,17-19H2,1-8H3,(H,36,42)/t21-,25-/m1/s1
BJZKOCFFYUNXMH-PXDATVDWSA-N
CC[C@H](C1=CC(=NO1)OC(C)(C)C)NC(=O)N2CC(=O)N(C[C@H](C2=O)CC3=C(C=CC(=C3)Cl)OC)CC4=C(C=C(C=C4OC)OC)OC
C34H43ClN4O9
CCC(C1=CC(=NO1)OC(C)(C)C)NC(=O)N2CC(=O)N(CC(C2=O)CC3=C(C=CC(=C3)Cl)OC)CC4=C(C=C(C=C4OC)OC)OC
(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-N-[(1R)-1-[3-[(2-methylpropan-2-yl)oxy]-1,2-oxazol-5-yl]propyl]-3,7-dioxo-4-[(2,4,6-trimethoxyphenyl)methyl]-1,4-diazepane-1-carboxamide
(6R)-N-[(1R)-1-[3-(tert-butoxy)-1,2-oxazol-5-yl]propyl]-6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-4-[(2,4,6-trimethoxyphenyl)methyl]-1,4-diazepane-1-carboxamide
null
{"ep":2,"jp":1,"us":2}
null
InChI=1S/C147H251N49O52/c1-60(2)46-73(148)114(218)170-74(28-23-41-163-144(155)156)118(222)188-93(59-197)133(237)174-78(33-37-95(149)201)119(223)178-82(47-61(3)4)115(219)167-58-101(207)169-90(55-104(212)213)129(233)171-75(29-24-42-164-145(157)158)116(220)179-83(48-62(5)6)123(227)184-89(54-100(154)206)131(235)191-107(65(...
BJZSIIKNVMPXQY-RXYMCJPKSA-N
CC(C)C[C@H](N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N1CCC[...
C147H251N49O52
null
null
(4S)-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-{[(2S)-1-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-methylpentanamido]-5-carbamimidamidopentanamido]-3-hydroxypropanamido]-4-carbamoylbutanamido]-4...
null
null
null
InChI=1S/C9H9N3O4/c10-6(4-9(15)16)7-3-5(11-12-7)1-2-8(13)14/h1-4H,10H2,(H,11,12)(H,13,14)(H,15,16)/p-2
BJZSKGKSFSAFBT-UHFFFAOYSA-L
NC(=CC([O-])=O)C1=CC(C=CC([O-])=O)=NN1
C9H7N3O4
NC(=CC([O-])=O)C1=CC(C=CC([O-])=O)=NN1
null
3-amino-3-[3-(2-carboxylatoeth-1-en-1-yl)-1H-pyrazol-5-yl]prop-2-enoate
null
null
null
InChI=1S/C17H17FN2O2S2/c18-13-3-1-2-4-14(13)20-17(22)15-11(7-8-19-16(15)21)5-6-12-9-23-10-24-12/h1-4,11-12,15H,7-10H2,(H,19,21)(H,20,22)
BJZZQJCTAXFZPI-UHFFFAOYSA-N
FC1=C(NC(=O)C2C(CCNC2=O)C#CC2CSCS2)C=CC=C1
C17H17FN2O2S2
null
null
4-[2-(1,3-dithiolan-4-yl)ethynyl]-N-(2-fluorophenyl)-2-oxopiperidine-3-carboxamide
null
null
null
InChI=1S/C10H16NO3PS/c1-4-11-15(12,13-2)14-9-5-7-10(16-3)8-6-9/h5-8H,4H2,1-3H3,(H,11,12)
BKACRQGWTOCNEC-UHFFFAOYSA-N
CCN[P](=O)(OC)OC1=CC=C(SC)C=C1
C10H16NO3PS
null
null
ethyl({methoxy[4-(methylsulfanyl)phenoxy]phosphoryl})amine
null
null
null
InChI=1S/C16H16ClN/c1-12(2)16(13-6-4-3-5-7-13)18-15-10-8-14(17)9-11-15/h3-12H,1-2H3
BKAHBLOYEXTLDM-UHFFFAOYSA-N
CC(C)C(=NC1=CC=C(Cl)C=C1)C1=CC=CC=C1
C16H16ClN
null
null
N-(4-chlorophenyl)-2-methyl-1-phenylpropan-1-imine
null
null
null
InChI=1S/C19H40S4Si2/c1-17(19(25(5,6)7)22-15-10-16-23-19)11-8-12-18(24(2,3)4)20-13-9-14-21-18/h17H,8-16H2,1-7H3
BKAIWSMLIRQCNK-UHFFFAOYSA-N
CC(CCCC1(SCCCS1)[Si](C)(C)C)C1(SCCCS1)[Si](C)(C)C
C19H40S4Si2
CC(CCCC1(SCCCS1)[Si](C)(C)C)C2(SCCCS2)[Si](C)(C)C
trimethyl-[2-[5-(2-trimethylsilyl-1,3-dithian-2-yl)pentan-2-yl]-1,3-dithian-2-yl]silane
trimethyl(2-{4-[2-(trimethylsilyl)-1,3-dithian-2-yl]pentyl}-1,3-dithian-2-yl)silane
{"alternativeparents":["CHEMONTID:0003998","CHEMONTID:0003862","CHEMONTID:0004150","CHEMONTID:0003195"],"class":"CHEMONTID:0001863","directparent":"CHEMONTID:0001863","intermediatenodes":[],"kingdom":"CHEMONTID:0000000","molecularframework":"Aliphatic heteromonocyclic compounds","substituents":["1,3-dithiane","Organic ...
null
null
InChI=1S/C34H38N4O10/c1-18-11-19-12-26-30(47-17-46-26)31(44-7)27(19)28-22(14-25(42-5)29(43-6)32(28)45-8)33(34(18,2)39)36-48-16-20-15-38(37-35-20)23-13-21(40-3)9-10-24(23)41-4/h9-10,12-15,18,39H,11,16-17H2,1-8H3
BKAJKGNFHXAIKI-UHFFFAOYSA-N
COC1=CC(N2C=C(CON=C3C4=CC(OC)=C(OC)C(OC)=C4C4=C(OC)C5=C(OCO5)C=C4CC(C)C3(C)O)N=N2)=C(OC)C=C1
C34H38N4O10
null
null
8-({[1-(2,5-dimethoxyphenyl)-1H-1,2,3-triazol-4-yl]methoxy}imino)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(19),2,4,6,12,14(18)-hexaen-9-ol
null
null
null
InChI=1S/C23H26N2O3/c1-16(26)19-9-5-6-10-20(19)24-22(18-7-3-2-4-8-18)23(27)28-21-15-25-13-11-17(21)12-14-25/h2-10,17,21-22,24H,11-15H2,1H3/t21-,22?/m0/s1
BKAOTCJORJCBSM-HMTLIYDFSA-N
CC(=O)C1=C(NC(C(=O)O[C@H]2CN3CCC2CC3)C2=CC=CC=C2)C=CC=C1
C23H26N2O3
CC(=O)C1=C(NC(C(=O)OC2CN3CCC2CC3)C2=CC=CC=C2)C=CC=C1
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(2-acetylanilino)-2-phenylacetate
(3R)-1-azabicyclo[2.2.2]octan-3-yl 2-[(2-acetylphenyl)amino]-2-phenylacetate
{"intermediateNodes":["CHEMONTID:0000347","CHEMONTID:0000060"],"alternativeParents":["CHEMONTID:0004298","CHEMONTID:0000119","CHEMONTID:0000252","CHEMONTID:0003924","CHEMONTID:0000284","CHEMONTID:0000321","CHEMONTID:0003671","CHEMONTID:0002458","CHEMONTID:0000195","CHEMONTID:0003890","CHEMONTID:0002239","CHEMONTID:0001...
{"us":1}
null
InChI=1S/C17H17ClN2O5/c1-3-10-14(18)13(20(23)24)7-11-15(10)19(9-5-6-9)8-12(16(11)21)17(22)25-4-2/h7-9H,3-6H2,1-2H3
BKAPZFVZAYLLIQ-UHFFFAOYSA-N
CCOC(=O)C1=CN(C2CC2)C2=C(CC)C(Cl)=C(C=C2C1=O)[N](=O)=O
C17H17ClN2O5
null
null
ethyl 7-chloro-1-cyclopropyl-8-ethyl-6-nitro-4-oxo-1,4-dihydroquinoline-3-carboxylate
null
null
null
InChI=1S/C23H23ClF2N6O3S/c1-4-6-18-21(36-3)27-13-31(18)14-9-10-20(16(24)11-14)34-12-15-17(32-23(33)30(2)28-29-32)7-5-8-19(15)35-22(25)26/h5,7-11,13,22H,4,6,12H2,1-3H3
BKARKAPPHDHWCD-UHFFFAOYSA-N
CCCC1=C(SC)N=CN1C1=CC(Cl)=C(OCC2=C(C=CC=C2OC(F)F)N2N=NN(C)C2=O)C=C1
C23H23ClF2N6O3S
null
null
1-[2-({2-chloro-4-[4-(methylsulfanyl)-5-propyl-1H-imidazol-1-yl]phenoxy}methyl)-3-(difluoromethoxy)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C18H13F4N7O3/c1-10-5-6-14(16(23-10)32-18(20,21)22)28-8-7-15(25-28)31-9-11-12(19)3-2-4-13(11)29-17(30)24-26-27-29/h2-8H,9H2,1H3,(H,24,27,30)
BKARPCXERYJWFY-UHFFFAOYSA-N
CC1=NC(OC(F)(F)F)=C(C=C1)N1C=CC(OCC2=C(C=CC=C2F)N2N=NNC2=O)=N1
C18H13F4N7O3
CC1=NC(OC(F)(F)F)=C(C=C1)N1C=CC(OCC2=C(C=CC=C2F)N2N=NNC2=O)=N1
null
1-{3-fluoro-2-[({1-[6-methyl-2-(trifluoromethoxy)pyridin-3-yl]-1H-pyrazol-3-yl}oxy)methyl]phenyl}-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C6H9Cl3O2/c1-4(10)11-3-5(7)6(2,8)9/h5H,3H2,1-2H3
BKASOILIXSKQKA-UHFFFAOYSA-N
CC(=O)OCC(Cl)C(C)(Cl)Cl
C6H9Cl3O2
null
null
2,3,3-trichlorobutyl acetate
null
null
null
InChI=1S/C19H16Cl3NO2S/c1-9-6-15(20)14(7-13(9)12-4-5-16(21)23-8-12)19(22)17(24)10(2)26-11(3)18(19)25/h4-8,10-11H,1-3H3
BKAWDPUMQUFLIA-UHFFFAOYSA-N
CC1SC(C)C(=O)C(Cl)(C1=O)C1=CC(=C(C)C=C1Cl)C1=CN=C(Cl)C=C1
C19H16Cl3NO2S
null
null
4-chloro-4-[2-chloro-5-(6-chloropyridin-3-yl)-4-methylphenyl]-2,6-dimethylthiane-3,5-dione
null
null
null
InChI=1S/C20H38N8O4.2Cu.2NO3.3H2O/c29-17-18(30)26-10-3-7-23-15-16-24-8-4-12-28-20(32)19(31)27-11-2-6-22-14-13-21-5-1-9-25-17;;;2*2-1(3)4;;;/h21-24H,1-16H2,(H,25,29)(H,28,32);;;;;3*1H2/q-2;2*+2;2*-1;;;
BKBFDQMYOQGPMI-UHFFFAOYSA-N
[O-][N](=O)=O.[O-][N](=O)=O.O.[OH2][Cu++]123[O]=C4NCCC[NH]5CC[NH]6CCC[N-]7C(=O)C(NCCC[NH]1CC[NH]2CCC[N-]3C4=O)=[O][Cu++]567[OH2]
C20H44Cu2N10O13
null
null
null
null
null
null
InChI=1S/C23H22F2N2O2/c1-23(2,3)22(28)29-9-8-20(19-7-5-4-6-15(19)13-26)21(14-27)16-10-17(24)12-18(25)11-16/h4-7,10-12,20-21H,8-9H2,1-3H3/t20-,21+/m1/s1
BKBGDWLZRGTGRS-VJOGAFQXSA-N
CC(C)(C)C(=O)OCC[C@@H]([C@@H](C#N)C1=CC(F)=CC(F)=C1)C1=C(C=CC=C1)C#N
C23H22F2N2O2
null
null
(3S,4R)-4-cyano-3-(2-cyanophenyl)-4-(3,5-difluorophenyl)butyl 2,2-dimethylpropanoate
null
null
null
InChI=1S/C17H13Br2IN4O3S/c1-2-28(26,27)17-15(22-14-4-3-9(18)7-23(14)17)24-8-21-13-6-12(20)11(19)5-10(13)16(24)25/h3-7,21H,2,8H2,1H3
BKBGGKFOBRGQSO-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=CC(Br)=CN12)N1CNC2=CC(I)=C(Br)C=C2C1=O
C17H13Br2IN4O3S
null
null
6-bromo-3-[6-bromo-3-(ethanesulfonyl)imidazo[1,2-a]pyridin-2-yl]-7-iodo-1,2,3,4-tetrahydroquinazolin-4-one
null
null
null
InChI=1S/C18H20N4O2S/c1-11(2)13-8-14(16(24)9-15(13)23)17-20-21-18(25)22(17)7-5-12-4-3-6-19-10-12/h3-4,6,8-11,23-24H,5,7H2,1-2H3,(H,21,25)
BKBHLDYFRGRYFD-UHFFFAOYSA-N
CC(C)C1=C(C=C(C(=C1)C2=NNC(=S)N2CCC3=CN=CC=C3)O)O
C18H20N4O2S
CC(C)C1=C(C=C(C(=C1)C2=NNC(=S)N2CCC3=CN=CC=C3)O)O
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(2-pyridin-3-ylethyl)-1H-1,2,4-triazole-5-thione
3-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-4-[2-(pyridin-3-yl)ethyl]-4,5-dihydro-1H-1,2,4-triazole-5-thione
null
{"us":6}
null
InChI=1S/C16H14BrF3N2O2S/c1-9(25-2)6-12(23)14-11(17)4-3-5-13(14)24-15-21-7-10(8-22-15)16(18,19)20/h3-5,7-9H,6H2,1-2H3
BKBIOOASGGYQTG-UHFFFAOYSA-N
CSC(C)CC(=O)C1=C(OC2=NC=C(C=N2)C(F)(F)F)C=CC=C1Br
C16H14BrF3N2O2S
null
null
1-(2-bromo-6-{[5-(trifluoromethyl)pyrimidin-2-yl]oxy}phenyl)-3-(methylsulfanyl)butan-1-one
null
null
null
InChI=1S/C25H25F6NS2/c26-24(27,28)16-19-9-4-5-12-22(19)33-14-13-23(34-17-18-7-2-1-3-8-18)32-21-11-6-10-20(15-21)25(29,30)31/h4-6,9-15,18H,1-3,7-8,16-17H2/b14-13+,32-23?
BKBIYTOPBINQQS-LKWDWTHUSA-N
FC(F)(F)CC1=C(S\C=C\C(SCC2CCCCC2)=NC2=CC(=CC=C2)C(F)(F)F)C=CC=C1
C25H25F6NS2
null
null
(2E)-1-[(cyclohexylmethyl)sulfanyl]-3-{[2-(2,2,2-trifluoroethyl)phenyl]sulfanyl}-N-[3-(trifluoromethyl)phenyl]prop-2-en-1-imine
null
null
null
InChI=1S/C52H36N4S/c1-52(40-21-9-4-10-22-40)45-32-37(39-20-15-31-53-34-39)27-29-47(45)57-48-30-28-38(33-46(48)52)41-23-11-12-24-42(41)43-25-13-14-26-44(43)51-55-49(35-16-5-2-6-17-35)54-50(56-51)36-18-7-3-8-19-36/h2-34H,1H3
BKBLJMPERJPXEL-UHFFFAOYSA-N
CC1(C2=CC=CC=C2)C2=CC(=CC=C2SC2=CC=C(C=C12)C1=C(C=CC=C1)C1=C(C=CC=C1)C1=NC(=NC(=N1)C1=CC=CC=C1)C1=CC=CC=C1)C1=CN=CC=C1
C52H36N4S
null
null
2-{2'-[9-methyl-9-phenyl-7-(pyridin-3-yl)-9H-thioxanthen-2-yl]-[1,1'-biphenyl]-2-yl}-4,6-diphenyl-1,3,5-triazine
null
null
null
InChI=1S/C20H16F3NO/c1-12-7-8-17-14(9-12)18-15(10-16(18)20(21,22)23)19(25)24(17)11-13-5-3-2-4-6-13/h2-9,16H,10-11H2,1H3
BKBNLQQEKQRVQQ-UHFFFAOYSA-N
CC1=CC=C2N(CC3=CC=CC=C3)C(=O)C3=C(C(C3)C(F)(F)F)C2=C1
C20H16F3NO
null
null
4-benzyl-7-methyl-1-(trifluoromethyl)-1H,2H,3H,4H-cyclobuta[c]quinolin-3-one
null
null
null
InChI=1S/C24H46N12O6S2.2Na/c1-3-5-7-9-11-25-19-31-21(35-23(33-19)29-15-17-43(37,38)39)27-13-14-28-22-32-20(26-12-10-8-6-4-2)34-24(36-22)30-16-18-44(40,41)42;;/h3-18H2,1-2H3,(H,37,38,39)(H,40,41,42)(H3,25,27,29,31,33,35)(H3,26,28,30,32,34,36);;
BKBRSVYIPFMQKU-UHFFFAOYSA-N
[Na].[Na].CCCCCCNC1=NC(NCC[S](O)(=O)=O)=NC(NCCNC2=NC(NCCCCCC)=NC(NCC[S](O)(=O)=O)=N2)=N1
C24H46N12Na2O6S2
null
null
2-{[4-(hexylamino)-6-[(2-{[4-(hexylamino)-6-[(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]amino}ethyl)amino]-1,3,5-triazin-2-yl]amino}ethane-1-sulfonic acid disodium
null
null
null
InChI=1S/C10H10ClNO3/c1-15-10(14)5-3-8(13)7-2-4-9(11)12-6-7/h2,4,6H,3,5H2,1H3
BKBYXJWNOODDQB-UHFFFAOYSA-N
COC(=O)CCC(=O)C1=CN=C(Cl)C=C1
C10H10ClNO3
COC(=O)CCC(=O)C1=CN=C(C=C1)Cl
methyl 4-(6-chloropyridin-3-yl)-4-oxobutanoate
methyl 4-(6-chloropyridin-3-yl)-4-oxobutanoate
{"alternativeparents":["CHEMONTID:0003671","CHEMONTID:0003417","CHEMONTID:0004532","CHEMONTID:0001030","CHEMONTID:0003416","CHEMONTID:0004144","CHEMONTID:0001137","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150"],"class":"CHEMONTID:0000389","directparent":"CHEMONTID:00...
{"ca":1,"cn":1,"jp":1,"us":3,"wo":1}
null
InChI=1S/C19H16N4O2/c1-25-14-6-7-17-15(9-14)13(10-20-17)11-21-23-19(24)18-8-12-4-2-3-5-16(12)22-18/h2-11,20,22H,1H3,(H,23,24)
BKCCWHBFKDKXJO-UHFFFAOYSA-N
COC1=CC=C2NC=C(C=NNC(=O)C3=CC4=CC=CC=C4N3)C2=C1
C19H16N4O2
null
null
N'-[(5-methoxy-1H-indol-3-yl)methylidene]-1H-indole-2-carbohydrazide
null
null
null
InChI=1S/C16H5Br2F8N3O2S/c17-8-4-27-5-9(18)11(8)29-13(30)31-12(28-29)6-1-2-7(14(19,20)21)10(3-6)32-16(25,26)15(22,23)24/h1-5H
BKCDLVDSZKVYDN-UHFFFAOYSA-N
FC(F)(F)C1=C(SC(F)(F)C(F)(F)F)C=C(C=C1)C1=NN(C(=O)O1)C1=C(Br)C=NC=C1Br
C16H5Br2F8N3O2S
null
null
3-(3,5-dibromopyridin-4-yl)-5-{3-[(1,1,2,2,2-pentafluoroethyl)sulfanyl]-4-(trifluoromethyl)phenyl}-2,3-dihydro-1,3,4-oxadiazol-2-one
null
null
null
InChI=1S/C13H12F4N2O2S2/c1-7-3-8(14)9(4-10(7)23(2)21)18-12-19(6-13(15,16)17)11(20)5-22-12/h3-4H,5-6H2,1-2H3
BKCDQEYLKFGAID-UHFFFAOYSA-N
CC1=C(C=C(N=C2SCC(=O)N2CC(F)(F)F)C(F)=C1)[S](C)=O
C13H12F4N2O2S2
CC1=C(C=C(N=C2SCC(=O)N2CC(F)(F)F)C(F)=C1)S(C)=O
null
2-[(2-fluoro-5-methanesulfinyl-4-methylphenyl)imino]-3-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one
null
null
null
InChI=1S/C18H19ClN2O5S/c1-26-17-7-6-13(27(24,25)21-11-8-12(22)9-11)10-14(17)18(23)20-16-5-3-2-4-15(16)19/h2-7,10-12,21-22H,8-9H2,1H3,(H,20,23)/t11-,12+
BKCFJKFGDHQAFW-TXEJJXNPSA-N
COC1=C(C=C(C=C1)[S](=O)(=O)N[C@@H]1C[C@H](O)C1)C(=O)NC1=C(Cl)C=CC=C1
C18H19ClN2O5S
null
null
N-(2-chlorophenyl)-2-methoxy-5-{[(1s,3s)-3-hydroxycyclobutyl]sulfamoyl}benzamide
null
null
null
InChI=1S/C14H15ClN4O5/c1-2-24-12(20)11-9(15)3-4-10(16-11)19-13(21)17-5-7-23-8-6-18(17)14(19)22/h3-4H,2,5-8H2,1H3
BKCIELXHKFQQBN-UHFFFAOYSA-N
CCOC(=O)C1=NC(=CC=C1Cl)N1C(=O)N2CCOCCN2C1=O
C14H15ClN4O5
null
null
ethyl 3-chloro-6-{1,3-dioxo-hexahydro-1H-[1,2,4]triazolo[1,2-d][1,4,5]oxadiazepin-2-yl}pyridine-2-carboxylate
null
null
null
InChI=1S/C22H25ClN6O2/c1-12-20(10-25-29(12)16-3-4-16)27-22-24-9-15-7-18(23)17(8-19(15)26-22)14-5-6-28(11-14)21(31)13(2)30/h7-10,13-14,16,30H,3-6,11H2,1-2H3,(H,24,26,27)/t13-,14-/m0/s1
BKCLARJFHXWPKH-KBPBESRZSA-N
CC1=C(C=NN1C2CC2)NC3=NC4=CC(=C(C=C4C=N3)Cl)[C@H]5CCN(C5)C(=O)[C@H](C)O
C22H25ClN6O2
CC1=C(C=NN1C2CC2)NC3=NC4=CC(=C(C=C4C=N3)Cl)C5CCN(C5)C(=O)C(C)O
(2S)-1-[(3R)-3-[6-chloro-2-[(1-cyclopropyl-5-methylpyrazol-4-yl)amino]quinazolin-7-yl]pyrrolidin-1-yl]-2-hydroxypropan-1-one
(2S)-1-[(3R)-3-{6-chloro-2-[(1-cyclopropyl-5-methyl-1H-pyrazol-4-yl)amino]quinazolin-7-yl}pyrrolidin-1-yl]-2-hydroxypropan-1-one
null
null
null
InChI=1S/C21H20ClFN6O4S/c1-34(32,33)21-26-18(29(27-21)17-7-5-13(23)11-15(17)24)19(30)25-16-6-4-12(10-14(16)22)20(31)28-8-2-3-9-28/h4-7,10-11H,2-3,8-9,24H2,1H3,(H,25,30)
BKCLJTORANTINX-UHFFFAOYSA-N
C[S](=O)(=O)C1=NN(C(=N1)C(=O)NC1=C(Cl)C=C(C=C1)C(=O)N1CCCC1)C1=C(N)C=C(F)C=C1
C21H20ClFN6O4S
CS(=O)(=O)C1=NN(C(=N1)C(=O)NC1=C(Cl)C=C(C=C1)C(=O)N1CCCC1)C1=C(N)C=C(F)C=C1
null
1-(2-amino-4-fluorophenyl)-N-[2-chloro-4-(pyrrolidine-1-carbonyl)phenyl]-3-methanesulfonyl-1H-1,2,4-triazole-5-carboxamide
null
null
null
InChI=1S/C20H18Cl2F2N4O/c1-11-14(7-26(2)25-11)20(29)28(12-3-4-12)8-15-18(23)5-13(6-19(15)24)27-9-16(21)17(22)10-27/h5-7,9-10,12H,3-4,8H2,1-2H3
BKCNPZGZMCXJAB-UHFFFAOYSA-N
CN1C=C(C(=O)N(CC2=C(F)C=C(C=C2F)N2C=C(Cl)C(Cl)=C2)C2CC2)C(C)=N1
C20H18Cl2F2N4O
null
null
N-cyclopropyl-N-{[4-(3,4-dichloro-1H-pyrrol-1-yl)-2,6-difluorophenyl]methyl}-1,3-dimethyl-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C26H32Cl2FNOS2/c1-5-7-8-10-18(3)24(6-2)33-25(30-21-16-19(27)15-20(28)17-21)13-14-32-26-22(29)11-9-12-23(26)31-4/h9,11-18,24H,5-8,10H2,1-4H3/b14-13+,30-25?
BKCOGBNQFADKNF-SUVLHRNOSA-N
CCCCCC(C)C(CC)SC(\C=C\SC1=C(OC)C=CC=C1F)=NC1=CC(Cl)=CC(Cl)=C1
C26H32Cl2FNOS2
null
null
(2E)-N-(3,5-dichlorophenyl)-3-[(2-fluoro-6-methoxyphenyl)sulfanyl]-1-[(4-methylnonan-3-yl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C16H14BrClN2O3/c1-3-20-16(22)14(15(21)8(2)19-20)13-10-5-4-9(18)6-12(10)23-7-11(13)17/h4-6,21H,3,7H2,1-2H3
BKCOSRVKZJJJFU-UHFFFAOYSA-N
CCN1N=C(C)C(O)=C(C1=O)C1=C(Br)COC2=CC(Cl)=CC=C12
C16H14BrClN2O3
null
null
4-(3-bromo-7-chloro-2H-chromen-4-yl)-2-ethyl-5-hydroxy-6-methyl-2,3-dihydropyridazin-3-one
null
null
null
InChI=1S/C23H23N3O2S/c1-17-10-12-20(13-11-17)29(27,28)25-15-23(19-7-5-6-18(2)14-19)26-16-24-21-8-3-4-9-22(21)26/h3-14,16,23,25H,15H2,1-2H3
BKCUNCIRPZUHQX-UHFFFAOYSA-N
CC1=CC=C(C=C1)[S](=O)(=O)NCC(N1C=NC2=CC=CC=C12)C1=CC(C)=CC=C1
C23H23N3O2S
null
null
N-[2-(1H-1,3-benzodiazol-1-yl)-2-(3-methylphenyl)ethyl]-4-methylbenzene-1-sulfonamide
null
null
null
InChI=1S/C16H12Cl2N4OS/c1-22-15(11-4-7-14(18)19-8-11)20-21-16(22)24-9-13(23)10-2-5-12(17)6-3-10/h2-8H,9H2,1H3
BKCYCNXBBQUYGM-UHFFFAOYSA-N
CN1C(=NN=C1SCC(=O)C2=CC=C(C=C2)Cl)C3=CN=C(C=C3)Cl
C16H12Cl2N4OS
CN1C(=NN=C1SCC(=O)C2=CC=C(C=C2)Cl)C3=CN=C(C=C3)Cl
1-(4-chlorophenyl)-2-[[5-(6-chloro-3-pyridinyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
1-(4-chlorophenyl)-2-{[5-(6-chloropyridin-3-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}ethan-1-one
{"alternativeParents":["CHEMONTID:0003319","CHEMONTID:0003671","CHEMONTID:0000321","CHEMONTID:0004532","CHEMONTID:0003863","CHEMONTID:0001099","CHEMONTID:0001030","CHEMONTID:0000099","CHEMONTID:0004144","CHEMONTID:0003260","CHEMONTID:0004139","CHEMONTID:0004150","CHEMONTID:0003940","CHEMONTID:0001516","CHEMONTID:000027...
null
null
InChI=1S/C89H146N26O22S/c1-12-48(8)69(81(131)110-68(47(6)7)80(130)113-70(49(9)116)82(132)106-59(31-32-66(91)120)75(125)104-57(19-14-35-99-88(94)95)73(123)103-56(18-13-34-98-87(92)93)72(122)101-44-67(121)102-61(40-45(2)3)76(126)107-60(86(136)137)33-39-138-11)111-83(133)71(50(10)117)112-79(129)65-22-17-38-115(65)85(135)6...
BKDDWPQRZDFPAN-MONFSAMBSA-N
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC1=CC=C(O)C=C1)[C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)...
C89H146N26O22S
null
null
(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S,3S)-2-[(2S,3R)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]formamido}-4-methylpentanamido]-5-carbamimidamidopentanamido]-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]formamido}-3-hydroxybutanamid...
null
null
null
InChI=1S/C24H60O4Si6/c1-23(2)18-17-19-24(22-34(16,27-31(9,10)11)28-32(12,13)14)20-21-33(15,25-29(3,4)5)26-30(6,7)8/h18,24H,17,19-22H2,1-16H3
BKDFWYBKXLABDI-UHFFFAOYSA-N
CC(=CCCC(CC[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C)C[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C)C
C24H60O4Si6
CC(=CCCC(CC[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C)C[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C)C
trimethyl-[methyl-[6-methyl-2-[2-[methyl-bis(trimethylsilyloxy)silyl]ethyl]hept-5-enyl]-trimethylsilyloxysilyl]oxysilane
2,2,4,9,11,11-hexamethyl-6-(4-methylpent-3-en-1-yl)-4,9-bis[(trimethylsilyl)oxy]-3,10-dioxa-2,4,9,11-tetrasiladodecane
null
null
null
InChI=1S/C9H13Br/c1-2-9(10)8-6-4-3-5-7-8/h2H,1,3-7H2
BKDIDSCXFCJNJE-UHFFFAOYSA-N
BrC(C=C)=C1CCCCC1
C9H13Br
C=CC(=C1CCCCC1)Br
1-bromoprop-2-enylidenecyclohexane
(1-bromoprop-2-en-1-ylidene)cyclohexane
{"alternativeParents":["CHEMONTID:0003904","CHEMONTID:0001515","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002864","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic homomonocyclic compounds","subclass":"CHEMONTID:0002864","substituents":["Bromoalkene","Haloalkene","Vinyl bromide",...
{"jp":2}
null
InChI=1S/C13H18N4O4S/c1-7(2)17-13(22-5)14-12(15-17)16-10(21-8(3)18)6-9(20-4)11(16)19/h6-7,10H,1-5H3
BKDRBSPZUXMJHK-UHFFFAOYSA-N
COC1=CC(OC(C)=O)N(C2=NN(C(C)C)C(SC)=N2)C1=O
C13H18N4O4S
COC1=CC(OC(C)=O)N(C2=NN(C(C)C)C(SC)=N2)C1=O
null
4-methoxy-1-[5-(methylsulfanyl)-1-(propan-2-yl)-1H-1,2,4-triazol-3-yl]-5-oxo-2,5-dihydro-1H-pyrrol-2-yl acetate
null
null
null
InChI=1S/C9H8N4S2/c10-8(14)12-9-11-7(13-15-9)6-4-2-1-3-5-6/h1-5H,(H3,10,11,12,13,14)
BKDRRLVFDUNKAF-UHFFFAOYSA-N
NC(=S)NC1=NC(=NS1)C1=CC=CC=C1
C9H8N4S2
C1=CC=C(C=C1)C2=NSC(=N2)NC(=S)N
(3-phenyl-1,2,4-thiadiazol-5-yl)thiourea
(3-phenyl-1,2,4-thiadiazol-5-yl)thiourea
{"alternativeparents":["CHEMONTID:0000093","CHEMONTID:0004144","CHEMONTID:0001209","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0004150"],"class":"CHEMONTID:0002279","directparent":"CHEMONTID:0002279","intermediatenodes":[],"kingdom":"CHEMONTID:0000000","molecularframework":"Aromatic heteromonocyclic compounds","...
{"us":5}
null
InChI=1S/C20H16Cl3FN6O2S/c1-10-18(23)19(32-3)29(25-10)16-7-13(22)17(8-12(16)21)33-9-11-14(24)5-4-6-15(11)30-20(31)28(2)26-27-30/h4-8H,9H2,1-3H3
BKDWIXADKZDCMR-UHFFFAOYSA-N
COC1=C(Cl)C(C)=NN1C1=C(Cl)C=C(SCC2=C(C=CC=C2F)N2N=NN(C)C2=O)C(Cl)=C1
C20H16Cl3FN6O2S
null
null
1-[2-({[2,5-dichloro-4-(4-chloro-5-methoxy-3-methyl-1H-pyrazol-1-yl)phenyl]sulfanyl}methyl)-3-fluorophenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C18H14F4N4O3S/c1-29-17(28)13-5-7-26(25-13)11-3-2-10(12(19)8-11)4-6-23-16(27)14-15(18(20,21)22)24-9-30-14/h2-3,5,7-9H,4,6H2,1H3,(H,23,27)
BKDZJXLDVOGICZ-UHFFFAOYSA-N
COC(=O)C1=NN(C=C1)C1=CC(F)=C(CCNC(=O)C2=C(N=CS2)C(F)(F)F)C=C1
C18H14F4N4O3S
null
null
methyl 1-[3-fluoro-4-(2-{[4-(trifluoromethyl)-1,3-thiazol-5-yl]formamido}ethyl)phenyl]-1H-pyrazole-3-carboxylate
null
null
null
InChI=1S/C17H16ClFN2O4/c1-8(22)17(6-7-17)12-11(15(24)21(2)16(12)25)14(23)20-10-5-3-4-9(19)13(10)18/h3-5,11-12H,6-7H2,1-2H3,(H,20,23)
BKEAYTGXNXVIPM-UHFFFAOYSA-N
CN1C(=O)C(C(C1=O)C1(CC1)C(C)=O)C(=O)NC1=C(Cl)C(F)=CC=C1
C17H16ClFN2O4
null
null
4-(1-acetylcyclopropyl)-N-(2-chloro-3-fluorophenyl)-1-methyl-2,5-dioxopyrrolidine-3-carboxamide
null
null
null
InChI=1S/C11H8BrCl2F2N3O/c1-4-3-5(13)9(12)17-7(4)8-6(14)10(19(2)18-8)20-11(15)16/h3,11H,1-2H3
BKEDIOXKUOKWPR-UHFFFAOYSA-N
CN1N=C(C(Cl)=C1OC(F)F)C1=C(C)C=C(Cl)C(Br)=N1
C11H8BrCl2F2N3O
null
null
2-bromo-3-chloro-6-[4-chloro-5-(difluoromethoxy)-1-methyl-1H-pyrazol-3-yl]-5-methylpyridine
null
null
null
InChI=1S/C16H9FN6O2/c1-24-12-8-20-16(21-9-12)25-14-5-11(7-19)10(6-18)4-13(14)23-15(17)2-3-22-23/h2-5,8-9H,1H3
BKEGJRVYTFWTNF-UHFFFAOYSA-N
COC1=CN=C(OC2=C(C=C(C#N)C(=C2)C#N)N2N=CC=C2F)N=C1
C16H9FN6O2
null
null
4-(5-fluoro-1H-pyrazol-1-yl)-5-[(5-methoxypyrimidin-2-yl)oxy]benzene-1,2-dicarbonitrile
null
null
null
InChI=1S/C14H12BN3O2S/c1-2-12(18-17-8-13-16-6-7-21-13)11-5-3-4-10-9-20-15(19)14(10)11/h1,3-7,17,19H,8-9H2
BKEGLQKRJCWMLL-UHFFFAOYSA-N
OB1OCC2=CC=CC(C(=NNCC3=NC=CS3)C#C)=C12
C14H12BN3O2S
null
null
7-(1-{2-[(1,3-thiazol-2-yl)methyl]hydrazin-1-ylidene}prop-2-yn-1-yl)-1,3-dihydro-2,1-benzoxaborol-1-ol
null
null
null
InChI=1S/C24H28N2/c1-16(2)23-12-21(23)11-8-19-6-9-20(10-7-19)24(17(3)4)18(5)22-13-25-15-26-14-22/h6-7,9-10,13-16,18,21,23H,12H2,1-5H3
BKEHVMCFRMWNQD-UHFFFAOYSA-N
CC(C)C1CC1C#CC1=CC=C(C=C1)C(C(C)C1=CN=CN=C1)=C(C)C
C24H28N2
null
null
5-[4-methyl-3-(4-{2-[2-(propan-2-yl)cyclopropyl]ethynyl}phenyl)pent-3-en-2-yl]pyrimidine
null
null
null
InChI=1S/C35H22BN3S/c1-2-11-23(12-3-1)38-28-16-5-4-13-25(28)36-26-14-10-19-32-35(26)39(29-17-6-7-18-31(29)40-32)30-21-20-24(34(38)33(30)36)27-15-8-9-22-37-27/h1-22H
BKEJGKIKRKIANH-UHFFFAOYSA-N
S1C2=CC=CC=C2N2C3=CC=C(C4=CC=CC=N4)C4=C3B(C3=CC=CC=C3N4C3=CC=CC=C3)C3=CC=CC1=C23
C35H22BN3S
null
null
22-phenyl-24-(pyridin-2-yl)-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.1²,¹⁰.0³,⁸.0¹⁶,²¹.0²³,²⁷.0¹⁴,²⁸]octacosa-1(26),3,5,7,10(28),11,13,16,18,20,23(27),24-dodecaene
null
null
null
InChI=1S/C46H71N11O11S3/c1-24(2)17-30(52-44(65)37(25(3)4)56-43(64)36(47)26(5)58)39(60)50-29(14-16-71-6)38(59)53-32(19-28-20-48-23-49-28)45(66)57-15-10-13-35(57)42(63)54-33(21-69)41(62)51-31(18-27-11-8-7-9-12-27)40(61)55-34(22-70)46(67)68/h7-9,11-12,20,23-26,29-37,58,69-70H,10,13-19,21-22,47H2,1-6H3,(H,48,49)(H,50,60)(H...
BKEJNJOXCFUZSN-VDDMBBOHSA-N
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CS)C(O)=O
C46H71N11O11S3
null
null
(2R)-2-[(2S)-2-[(2R)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-3-methylbutanamido]-4-methylpentanamido]-4-(methylsulfanyl)butanamido]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]formamido}-3-sulfanylpropanamido]-3-phenylpropanamido]-3-sulfanylpropanoic acid
null
null
null
InChI=1S/C19H13FN2O/c1-12-18(11-21)17(14-3-2-4-15(20)9-14)10-19(22-12)13-5-7-16(23)8-6-13/h2-10,23H,1H3
BKEOQHNRZHACBB-UHFFFAOYSA-N
CC1=C(C#N)C(=CC(=N1)C1=CC=C(O)C=C1)C1=CC(F)=CC=C1
C19H13FN2O
null
null
4-(3-fluorophenyl)-6-(4-hydroxyphenyl)-2-methylpyridine-3-carbonitrile
null
null
null
InChI=1S/C8H18O3/c1-6(2)5-10-11-8(9)7(3)4/h6-9H,5H2,1-4H3
BKEPQGZDRXRUFK-UHFFFAOYSA-N
CC(C)COOC(O)C(C)C
C8H18O3
null
null
2-methyl-1-[(2-methylpropyl)peroxy]propan-1-ol
null
null
null
InChI=1S/C16H23NO2/c1-2-16(18)19-15-9-7-14(8-10-15)13-5-3-12(11-17)4-6-13/h2,12-15H,1,3-10H2/t12-,13-,14-,15-
BKERAEJFHSCNER-KTSLABGISA-N
[H][C@@]1(CC[C@@H](CC1)OC(=O)C=C)[C@@]1([H])CC[C@@H](CC1)C#N
C16H23NO2
null
null
(1r,1'r,4r,4'r)-4'-cyano-[1,1'-bi(cyclohexane)]-4-yl prop-2-enoate
null
null
null
InChI=1S/C19H20ClF2N3O3S.ClH/c20-14-7-15(21)12(6-16(14)22)18-23-17-10-29(27,28)9-13(17)19(24-18)25-4-1-2-11(8-25)3-5-26;/h6-7,11,26H,1-5,8-10H2;1H/t11-;/m0./s1
BKEUWMQPWOZYNA-MERQFXBCSA-N
Cl.OCC[C@@H]1CCCN(C1)C1=C2C[S](=O)(=O)CC2=NC(=N1)C1=C(F)C=C(Cl)C(F)=C1
C19H21Cl2F2N3O3S
null
null
2-(4-chloro-2,5-difluorophenyl)-4-[(3S)-3-(2-hydroxyethyl)piperidin-1-yl]-5H,7H-6λ⁶-thieno[3,4-d]pyrimidine-6,6-dione hydrochloride
null
null
null
InChI=1S/C31H29Cl2N3O4/c1-18-9-11-22(12-10-18)25-16-35-26(17-36(25)31(39)34-15-21-7-5-4-6-8-21)29(40-20(3)37)28(30(35)38)27-23(32)13-19(2)14-24(27)33/h4-14,25-26H,15-17H2,1-3H3,(H,34,39)
BKEWGESRPDOTKW-UHFFFAOYSA-N
CC(=O)OC1=C(C(=O)N2CC(N(CC12)C(=O)NCC1=CC=CC=C1)C1=CC=C(C)C=C1)C1=C(Cl)C=C(C)C=C1Cl
C31H29Cl2N3O4
null
null
2-(benzylcarbamoyl)-7-(2,6-dichloro-4-methylphenyl)-3-(4-methylphenyl)-6-oxo-1H,2H,3H,4H,6H,8aH-pyrrolo[1,2-a]pyrazin-8-yl acetate
null
null
null
InChI=1S/C22H18BrF7N2O3S2/c1-2-37(34,35)18-14-9-11(23)3-7-15(14)36-17(18)13-6-8-16(32(19(13)33)12-4-5-12)31-10-20(24,25)21(26,27)22(28,29)30/h3,6-9,12,31H,2,4-5,10H2,1H3
BKFAKXPWRWHKAF-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(SC2=CC=C(Br)C=C12)C1=CC=C(NCC(F)(F)C(F)(F)C(F)(F)F)N(C2CC2)C1=O
C22H18BrF7N2O3S2
CCS(=O)(=O)C1=C(SC2=CC=C(Br)C=C12)C1=CC=C(NCC(F)(F)C(F)(F)C(F)(F)F)N(C2CC2)C1=O
null
3-[5-bromo-3-(ethanesulfonyl)-1-benzothiophen-2-yl]-1-cyclopropyl-6-[(2,2,3,3,4,4,4-heptafluorobutyl)amino]-1,2-dihydropyridin-2-one
null
null
null
InChI=1S/C22H15Cl3N6OS/c1-12-4-3-5-19(31-22(32)30(2)28-29-31)15(12)11-33-20-9-17(24)13(8-18(20)25)21-14(10-26)16(23)6-7-27-21/h3-9H,11H2,1-2H3
BKFFYOZZZRCHLU-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(CSC2=C(Cl)C=C(C(Cl)=C2)C2=C(C#N)C(Cl)=CC=N2)C(C)=CC=C1
C22H15Cl3N6OS
null
null
4-chloro-2-[2,5-dichloro-4-({[2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl}sulfanyl)phenyl]pyridine-3-carbonitrile
null
null
null
InChI=1S/C23H24BrNO3/c1-23(12-13-23)22(26)28-14-11-20(16-5-9-19(27-2)10-6-16)21(15-25)17-3-7-18(24)8-4-17/h3-10,20-21H,11-14H2,1-2H3/t20-,21+/m1/s1
BKFHLZCQUFQHIC-RTWAWAEBSA-N
COC1=CC=C(C=C1)[C@@H](CCOC(=O)C1(C)CC1)[C@@H](C#N)C1=CC=C(Br)C=C1
C23H24BrNO3
null
null
(3S,4R)-4-(4-bromophenyl)-4-cyano-3-(4-methoxyphenyl)butyl 1-methylcyclopropane-1-carboxylate
null
null
null
InChI=1S/C17H24N4O2/c1-19-17(13-5-3-2-4-6-13)9-7-16(8-10-17)12-21(11-14(18)22)15(23)20-16/h2-6,19H,7-12H2,1H3,(H2,18,22)(H,20,23)/t16-,17+
BKFLWUMYGARMGW-CALCHBBNSA-N
CN[C@]1(CC[C@]2(CN(CC(N)=O)C(=O)N2)CC1)C1=CC=CC=C1
C17H24N4O2
null
null
2-[(5s,8s)-8-(methylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]acetamide
null
null
null
InChI=1S/C26H33ClN2O5S/c1-8-18(11-9-10-15(2)3)34-26-22(17(6)28-29(26)16(4)5)25(30)19-12-13-21-23(24(19)27)20(33-7)14-35(21,31)32/h12-13,15-16,18,20H,8,10,14H2,1-7H3
BKFMDHSFRVJGOV-UHFFFAOYSA-N
CCC(OC1=C(C(=O)C2=CC=C3C(C(C[S]3(=O)=O)OC)=C2Cl)C(C)=NN1C(C)C)C#CCC(C)C
C26H33ClN2O5S
null
null
4-chloro-3-methoxy-5-{3-methyl-5-[(7-methyloct-4-yn-3-yl)oxy]-1-(propan-2-yl)-1H-pyrazole-4-carbonyl}-2,3-dihydro-1λ⁶-benzothiophene-1,1-dione
null
null
null
InChI=1S/C16H22FNO3/c1-15(2,3)21-14(20)18-10-4-9-16(18,11-19)12-5-7-13(17)8-6-12/h5-8,19H,4,9-11H2,1-3H3
BKFMINBKQMWVLY-UHFFFAOYSA-N
CC(C)(C)OC(=O)N1CCCC1(CO)C2=CC=C(C=C2)F
C16H22FNO3
CC(C)(C)OC(=O)N1CCCC1(CO)C2=CC=C(C=C2)F
tert-butyl 2-(4-fluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
tert-butyl 2-(4-fluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
{"alternativeParents":["CHEMONTID:0002416","CHEMONTID:0001100","CHEMONTID:0001031","CHEMONTID:0000090","CHEMONTID:0001162","CHEMONTID:0004139","CHEMONTID:0000286","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0002336","intermediateNodes":[...
{"ca":1,"cn":2,"ep":2,"jp":1,"us":2,"wo":1}
null
InChI=1S/C61H35N5O/c1-3-14-36(15-4-1)59-62-60(39-26-29-45-44-21-10-12-25-55(44)67-56(45)34-39)64-61(63-59)66-51-24-11-9-20-43(51)48-32-37(27-30-52(48)66)38-28-31-53-50(33-38)58-47-23-13-22-46-41-18-7-8-19-42(41)49(57(46)47)35-54(58)65(53)40-16-5-2-6-17-40/h1-35H
BKFQQROUKUKKRQ-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=NC(=NC(=N2)N3C4=C(C=C(C=C4)C5=CC6=C(C=C5)N(C7=C6C8=C9C(=CC=C8)C1=CC=CC=C1C9=C7)C1=CC=CC=C1)C1=CC=CC=C13)C1=CC2=C(C=C1)C1=CC=CC=C1O2
C61H35N5O
C1=CC=C(C=C1)C2=NC(=NC(=N2)N3C4=C(C=C(C=C4)C5=CC6=C(C=C5)N(C7=C6C8=C9C(=CC=C8)C1=CC=CC=C1C9=C7)C1=CC=CC=C1)C1=CC=CC=C13)C1=CC2=C(C=C1)C1=CC=CC=C1O2
5-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-9-phenyl-9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13,15,17,19,21-undecaene
5-[9-(4-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-yl}-6-phenyl-1,3,5-triazin-2-yl)-9H-carbazol-3-yl]-9-phenyl-9-azahexacyclo[10.10.1.0²,¹⁰.0³,⁸.0¹³,¹⁸.0¹⁹,²³]tricosa-1,3,5,7,10,12(23),13,15,17,19,21-undecaene
null
null
null
InChI=1S/C28H44N2O8/c1-28(2,3)38-24(32)20-36-18-8-7-16-35-17-9-10-19-37-23-15-11-14-22(31)25(23)26(33)30-27(34)29-21-12-5-4-6-13-21/h11,14-15,21,31H,4-10,12-13,16-20H2,1-3H3,(H2,29,30,33,34)
BKFTVVOOCCQVSF-UHFFFAOYSA-N
CC(C)(C)OC(=O)COCCCCOCCCCOC1=CC=CC(=C1C(=O)NC(=O)NC2CCCCC2)O
C28H44N2O8
CC(C)(C)OC(=O)COCCCCOCCCCOC1=CC=CC(=C1C(=O)NC(=O)NC2CCCCC2)O
tert-butyl 2-[4-[4-[2-(cyclohexylcarbamoylcarbamoyl)-3-hydroxyphenoxy]butoxy]butoxy]acetate
tert-butyl 2-{4-[4-(2-{[(cyclohexylcarbamoyl)amino]carbonyl}-3-hydroxyphenoxy)butoxy]butoxy}acetate
null
null
null
InChI=1S/C23H16O6/c1-27-17-4-2-3-14-19(17)23(26)20-15(22(14)25)7-6-13(21(20)24)9-12-5-8-16-18(10-12)29-11-28-16/h2-8,10,24H,9,11H2,1H3
BKFTXLYKRGPRFI-UHFFFAOYSA-N
COC1=CC=CC2=C1C(=O)C3=C(C2=O)C=CC(=C3O)CC4=CC5=C(C=C4)OCO5
C23H16O6
COC1=CC=CC2=C1C(=O)C3=C(C2=O)C=CC(=C3O)CC4=CC5=C(C=C4)OCO5
2-(1,3-benzodioxol-5-ylmethyl)-1-hydroxy-8-methoxyanthracene-9,10-dione
2-[(2H-1,3-benzodioxol-5-yl)methyl]-1-hydroxy-8-methoxy-9,10-dihydroanthracene-9,10-dione
{"alternativeParents":["CHEMONTID:0000296","CHEMONTID:0003670","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0004647","CHEMONTID:0003889","CHEMONTID:0004140","CHEMONTID:0001656","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0000124"],"directParent":"CHEMONTID:0000151","intermediateNodes":[],"kingdom":"CHEMONT...
null
null
InChI=1S/C10H18O5/c1-9(2)13-6-7(14-9)10(3,5-11)15-8(6)12-4/h6-8,11H,5H2,1-4H3/t6-,7+,8-,10-/m1/s1
BKFYFUMEFYGYDP-IBCQBUCCSA-N
C[C@]1([C@@H]2[C@H]([C@@H](O1)OC)OC(O2)(C)C)CO
C10H18O5
CC1(OC2C(O1)C(OC2OC)(C)CO)C
[(3aS,4R,6R,6aR)-6-methoxy-2,2,4-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methanol
[(3aS,4R,6R,6aR)-6-methoxy-2,2,4-trimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]methanol
{"alternativeParents":["CHEMONTID:0001540","CHEMONTID:0001967","CHEMONTID:0001316","CHEMONTID:0004140","CHEMONTID:0000286","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004472","intermediateNodes":["CHEMONTID:0001656"],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic heteropolycyclic compounds","subclass...
null
null
InChI=1S/C22H17ClFIN4O3/c1-28-22(30)29(27-26-28)18-4-2-3-16(23)15(18)10-31-19-8-7-13(9-14(19)12-5-6-12)20-17(24)11-32-21(20)25/h2-4,7-9,11-12H,5-6,10H2,1H3
BKGFCWMKIQUWKH-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C=C(C=C2)C2=C(I)OC=C2F)C2CC2)C(Cl)=CC=C1
C22H17ClFIN4O3
CN1N=NN(C1=O)C1=C(COC2=C(C=C(C=C2)C2=C(I)OC=C2F)C2CC2)C(Cl)=CC=C1
null
1-(3-chloro-2-{[2-cyclopropyl-4-(4-fluoro-2-iodofuran-3-yl)phenoxy]methyl}phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C30H41N3O14/c1-16(34)41-15-23-25(44-17(2)35)26(45-18(3)36)27(46-19(4)37)30(47-23)43-14-21(31)28(39)33-22(29(40)32-5)11-12-24(38)42-13-20-9-7-6-8-10-20/h6-10,21-23,25-27,30H,11-15,31H2,1-5H3,(H,32,40)(H,33,39)/t21-,22+,23-,25-,26+,27+,30+/m1/s1
BKGFFYKMHKPNPZ-QDEHLFIESA-N
CNC(=O)[C@H](CCC(=O)OCC1=CC=CC=C1)NC(=O)[C@H](N)CO[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
C30H41N3O14
CNC(=O)C(CCC(=O)OCC1=CC=CC=C1)NC(=O)C(N)COC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
benzyl (4S)-4-[[(2R)-2-amino-3-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoyl]amino]-5-(methylamino)-5-oxopentanoate
benzyl (4S)-4-[(2R)-2-amino-3-{[(2S,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}propanamido]-4-(methylcarbamoyl)butanoate
null
null
null
InChI=1S/C20H15ClF3N5O2S2/c1-10-25-18(22)17(32-10)11-6-7-15(13(21)8-11)31-9-12-14(29-20(30)28(2)26-27-29)4-3-5-16(12)33-19(23)24/h3-8,19H,9H2,1-2H3
BKGGEIXXBOSXTA-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(Cl)C=C(C=C2)C2=C(F)N=C(C)S2)C(SC(F)F)=CC=C1
C20H15ClF3N5O2S2
null
null
1-(2-{[2-chloro-4-(4-fluoro-2-methyl-1,3-thiazol-5-yl)phenoxy]methyl}-3-[(difluoromethyl)sulfanyl]phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C44H85N23O11/c1-22(2)32(67-33(70)23(46)14-15-30(47)68)39(76)64-27(12-7-19-59-43(53)54)35(72)61-24(9-3-4-16-45)37(74)66-29(21-31(48)69)38(75)63-25(10-5-17-57-41(49)50)34(71)62-26(11-6-18-58-42(51)52)36(73)65-28(40(77)78)13-8-20-60-44(55)56/h22-29,32H,3-21,45-46H2,1-2H3,(H2,47,68)(H2,48,69)(H,61,72)(H,62,71)(H,6...
BKGGUXISBXBOEI-UPGPGJQDSA-N
CC(C)[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
C44H85N23O11
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-carbamoylbutanamido]-3-methylbutanamido]-5-carbamimidamidopentanamido]hexanamido]-3-carbamoylpropanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanoic acid
null
null
null
InChI=1S/C23H18N4O2/c1-15-11-12-16-7-5-6-10-19(16)21(15)29-14-18-13-20(28)27-23(24-18)25-22(26-27)17-8-3-2-4-9-17/h2-13H,14H2,1H3,(H,24,25,26)
BKGHKDGDAWWGQU-UHFFFAOYSA-N
CC1=C(OCC2=CC(=O)N3N=C(NC3=N2)C2=CC=CC=C2)C2=C(C=CC=C2)C=C1
C23H18N4O2
CC1=C(C2=CC=CC=C2C=C1)OCC3=CC(=O)N4C(=N3)N=C(N4)C5=CC=CC=C5
5-[(2-methylnaphthalen-1-yl)oxymethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
5-{[(2-methylnaphthalen-1-yl)oxy]methyl}-2-phenyl-3H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
{"intermediateNodes":["CHEMONTID:0002183"],"alternativeParents":["CHEMONTID:0000023","CHEMONTID:0001443","CHEMONTID:0002341","CHEMONTID:0000291","CHEMONTID:0000128","CHEMONTID:0002279","CHEMONTID:0004144","CHEMONTID:0000160","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents"...
{"ep":1,"us":2}
null
InChI=1S/C12H14ClNO2/c1-3-16-12(15)8-9(2)14-11-6-4-10(13)5-7-11/h4-7H,3,8H2,1-2H3
BKGIPWKFWUDPFJ-UHFFFAOYSA-N
CCOC(=O)CC(=NC1=CC=C(C=C1)Cl)C
C12H14ClNO2
CCOC(=O)CC(=NC1=CC=C(C=C1)Cl)C
ethyl 3-(4-chlorophenyl)iminobutanoate
ethyl 3-[(4-chlorophenyl)imino]butanoate
{"alternativeParents":["CHEMONTID:0000324","CHEMONTID:0001030","CHEMONTID:0002375","CHEMONTID:0002393","CHEMONTID:0001238","CHEMONTID:0003633","CHEMONTID:0001137","CHEMONTID:0004557","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0001099","intermediateNodes":[...
null
null
InChI=1S/C38H53N9O13/c1-19(2)31(47-32(54)24(39)16-20-5-9-22(48)10-6-20)36(58)46-28(18-30(52)53)35(57)43-25(13-14-29(50)51)33(55)45-27(17-21-7-11-23(49)12-8-21)34(56)44-26(37(59)60)4-3-15-42-38(40)41/h5-12,19,24-28,31,48-49H,3-4,13-18,39H2,1-2H3,(H,43,57)(H,44,56)(H,45,55)(H,46,58)(H,47,54)(H,50,51)(H,52,53)(H,59,60)(H4...
BKGIRMQCEZZMLA-POOCDACNSA-N
CC(C)[C@H](NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
C38H53N9O13
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]-3-methylbutanamido]-3-carboxypropanamido]-4-carboxybutanamido]-3-(4-hydroxyphenyl)propanamido]-5-carbamimidamidopentanoic acid
null
null
null
InChI=1S/C13H14N4O3/c1-16-11-3-4-14-10-6-13(20-2)12(17(18)19)5-8(10)9(11)7-15-16/h5-7,14H,3-4H2,1-2H3
BKGKTEGTHMFUMC-UHFFFAOYSA-N
CN1C2=C(C=N1)C3=CC(=C(C=C3NCC2)OC)[N+](=O)[O-]
C13H14N4O3
CN1C2=C(C=N1)C3=CC(=C(C=C3NCC2)OC)[N+](=O)[O-]
8-methoxy-3-methyl-9-nitro-5,6-dihydro-4H-pyrazolo[5,4-d][1]benzazepine
12-methoxy-5-methyl-13-nitro-4,5,9-triazatricyclo[8.4.0.0²,⁶]tetradeca-1(14),2(6),3,10,12-pentaene
null
null
null
InChI=1S/C38H70N14O13/c1-17(2)27(41)35(62)49-23(12-13-26(40)55)33(60)52-28(21(6)54)36(63)51-25(16-53)34(61)48-22(11-9-15-44-38(42)43)32(59)47-19(4)30(57)45-18(3)29(56)46-20(5)31(58)50-24(37(64)65)10-7-8-14-39/h17-25,27-28,53-54H,7-16,39,41H2,1-6H3,(H2,40,55)(H,45,57)(H,46,56)(H,47,59)(H,48,61)(H,49,62)(H,50,58)(H,51,63...
BKGPQIHKEGXVBF-GIQAAZBUSA-N
CC(C)[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(O)=O
C38H70N14O13
null
null
(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-4-carbamoylbutanamido]-3-hydroxybutanamido]-3-hydroxypropanamido]-5-carbamimidamidopentanamido]propanamido]propanamido]propanamido]hexanoic acid
null
null
null
InChI=1S/C15H13FINS/c1-3-19-14-9-18-8-13(16)15(14)10(2)11-4-6-12(17)7-5-11/h4-9H,2-3H2,1H3
BKGQHIAFTJMMLO-UHFFFAOYSA-N
CCSC1=CN=CC(F)=C1C(=C)C1=CC=C(I)C=C1
C15H13FINS
CCSC1=CN=CC(F)=C1C(=C)C1=CC=C(I)C=C1
null
3-(ethylsulfanyl)-5-fluoro-4-[1-(4-iodophenyl)ethenyl]pyridine
null
null
null
InChI=1S/C27H27N9O4S/c1-27(2,14-28)15-40-26-30-12-21(24(37)34(26)5)23-25(41(38,39)33(3)4)35-13-19(8-11-22(35)32-23)18-6-9-20(10-7-18)36-17-29-16-31-36/h6-13,16-17H,15H2,1-5H3
BKGSOKDKYJGIBP-UHFFFAOYSA-N
CN(C)[S](=O)(=O)C1=C(N=C2C=CC(=CN12)C1=CC=C(C=C1)N1C=NC=N1)C1=CN=C(OCC(C)(C)C#N)N(C)C1=O
C27H27N9O4S
CN(C)S(=O)(=O)C1=C(N=C2C=CC(=CN12)C1=CC=C(C=C1)N1C=NC=N1)C1=CN=C(OCC(C)(C)C#N)N(C)C1=O
null
2-[2-(2-cyano-2,2-dimethylethoxy)-1-methyl-6-oxo-1,6-dihydropyrimidin-5-yl]-N,N-dimethyl-6-[4-(1H-1,2,4-triazol-1-yl)phenyl]imidazo[1,2-a]pyridine-3-sulfonamide
null
null
null
InChI=1S/C17H12Cl2F3N5O/c18-11-2-1-7-23-14(11)16(28)24-8-5-10-3-4-12(15(26-10)17(20,21)22)27-13(19)6-9-25-27/h1-4,6-7,9H,5,8H2,(H,24,28)
BKGZBYMFWIFLTH-UHFFFAOYSA-N
FC(F)(F)C1=C(C=CC(CCNC(=O)C2=C(Cl)C=CC=N2)=N1)N1N=CC=C1Cl
C17H12Cl2F3N5O
null
null
3-chloro-N-{2-[5-(5-chloro-1H-pyrazol-1-yl)-6-(trifluoromethyl)pyridin-2-yl]ethyl}pyridine-2-carboxamide
null
null
null
InChI=1S/C23H17BrF3N5O3/c1-34-19-10-18(32-29-11-17(31-32)22(26)27)20(35-2)9-14(19)13-8-12(25)5-6-16(13)30-23(33)21-15(24)4-3-7-28-21/h3-11,22H,1-2H3,(H,30,33)
BKHACPRUZWYTFC-UHFFFAOYSA-N
COC1=CC(=C(OC)C=C1N1N=CC(=N1)C(F)F)C1=C(NC(=O)C2=C(Br)C=CC=N2)C=CC(F)=C1
C23H17BrF3N5O3
null
null
3-bromo-N-{4'-[4-(difluoromethyl)-2H-1,2,3-triazol-2-yl]-5-fluoro-2',5'-dimethoxy-[1,1'-biphenyl]-2-yl}pyridine-2-carboxamide
null
null
null
InChI=1S/C18H19Cl2FN2/c1-4-11(2)6-5-7-14-16(18(20)23-22-17(14)19)13-9-8-12(3)10-15(13)21/h5-6,8-11H,4,7H2,1-3H3
BKHBNUJZDOVAQC-UHFFFAOYSA-N
CCC(C)C=CCC1=C(Cl)N=NC(Cl)=C1C1=C(F)C=C(C)C=C1
C18H19Cl2FN2
null
null
3,6-dichloro-4-(2-fluoro-4-methylphenyl)-5-(4-methylhex-2-en-1-yl)pyridazine
null
null
null
InChI=1S/C15H20O6/c1-2-3-4-5-9-6-8-7-10(16)12(14(18)19)13(17)11(8)15(20)21-9/h7,9,15-17,20H,2-6H2,1H3,(H,18,19)
BKHBVMRZVVWKDM-UHFFFAOYSA-N
CCCCCC1CC2=CC(=C(C(=C2C(O1)O)O)C(=O)O)O
C15H20O6
CCCCCC1CC2=CC(=C(C(=C2C(O1)O)O)C(=O)O)O
1,6,8-trihydroxy-3-pentyl-3,4-dihydro-1H-isochromene-7-carboxylic acid
1,6,8-trihydroxy-3-pentyl-3,4-dihydro-1H-2-benzopyran-7-carboxylic acid
{"intermediateNodes":["CHEMONTID:0001248"],"alternativeParents":["CHEMONTID:0003411","CHEMONTID:0004647","CHEMONTID:0004646","CHEMONTID:0003889","CHEMONTID:0001092","CHEMONTID:0002286","CHEMONTID:0004140","CHEMONTID:0001205","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents":["Benzopyran","Isochromane","Salicylic ...
null
null
InChI=1S/C12H15NO4/c1-7-11(17-12(14)13-7)9-6-8(15-2)4-5-10(9)16-3/h4-7,11H,1-3H3,(H,13,14)/t7-,11-/m0/s1
BKHFFUUBKUERTR-CPCISQLKSA-N
COC1=CC([C@H]2OC(=O)N[C@H]2C)=C(OC)C=C1
C12H15NO4
null
null
(4S,5R)-5-(2,5-dimethoxyphenyl)-4-methyl-1,3-oxazolidin-2-one
null
null
null
InChI=1S/C21H14ClN5O/c22-15-5-1-4-14(11-15)18-7-8-19-24-25-20(27(19)26-18)12-13-3-2-6-17-16(13)9-10-23-21(17)28/h1-11H,12H2,(H,23,28)
BKHHUIZXAUHVMN-UHFFFAOYSA-N
C1=CC(=CC(=C1)Cl)C2=NN3C(=NN=C3CC4=C5C=CNC(=O)C5=CC=C4)C=C2
C21H14ClN5O
O=c1[nH]ccc2c(Cc3nnc4ccc(-c5cccc(Cl)c5)nn34)cccc12
5-[[6-(3-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one
5-{[6-(3-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl}-1,2-dihydroisoquinolin-1-one
{"alternativeParents":["CHEMONTID:0002054","CHEMONTID:0002117","CHEMONTID:0001160","CHEMONTID:0001099","CHEMONTID:0001030","CHEMONTID:0000099","CHEMONTID:0004144","CHEMONTID:0000160","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"...
null
null
InChI=1S/C24H29NO3/c1-23(2,3)17-12-18(24(4,5)6)21-19(13-17)25-20(22(26)28-21)15-27-14-16-10-8-7-9-11-16/h7-13H,14-15H2,1-6H3
BKHSOQYNYCRXJA-UHFFFAOYSA-N
CC(C)(C)C1=CC(=C2C(=C1)N=C(C(=O)O2)COCC3=CC=CC=C3)C(C)(C)C
C24H29NO3
CC(C)(C)C1=CC(=C2C(=C1)N=C(C(=O)O2)COCC3=CC=CC=C3)C(C)(C)C
6,8-ditert-butyl-3-(phenylmethoxymethyl)-1,4-benzoxazin-2-one
3-[(benzyloxy)methyl]-6,8-di-tert-butyl-2H-1,4-benzoxazin-2-one
null
null
null
InChI=1S/C39H62N12O13S/c1-20(32(58)47-26(11-13-28(41)53)36(62)49-25(12-14-29(54)55)34(60)45-19-30(56)57)46-35(61)24(10-7-16-44-39(42)43)48-37(63)27(18-22-8-5-4-6-9-22)50-38(64)31(21(2)52)51-33(59)23(40)15-17-65-3/h4-6,8-9,20-21,23-27,31,52H,7,10-19,40H2,1-3H3,(H2,41,53)(H,45,60)(H,46,61)(H,47,58)(H,48,63)(H,49,62)(H,50...
BKHWQTIHQRRYOR-XNRLUTDHSA-N
CSCC[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(O)=O
C39H62N12O13S
null
null
(4S)-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-amino-4-(methylsulfanyl)butanamido]-3-hydroxybutanamido]-3-phenylpropanamido]-5-carbamimidamidopentanamido]propanamido]-4-carbamoylbutanamido]-4-[(carboxymethyl)carbamoyl]butanoic acid
null
null
null
InChI=1S/C51H63N9O12/c1-32(61)45(50(68)59-26-10-16-43(59)49(67)55-39(15-8-9-25-52)51(69)72-31-36-17-21-37(22-18-36)60(70)71)58-48(66)42(29-35-19-23-38(62)24-20-35)57-47(65)41(28-34-13-6-3-7-14-34)56-46(64)40(54-44(63)30-53)27-33-11-4-2-5-12-33/h2-7,11-14,17-24,32,39-43,45,61-62H,8-10,15-16,25-31,52-53H2,1H3,(H,54,63)(H...
BKHYVZWXZRLIKE-CNTWSRNJSA-N
C[C@@H](O)[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)OCC1=CC=C(C=C1)[N](=O)=O
C51H63N9O12
null
null
(4-nitrophenyl)methyl (2S)-6-amino-2-{[(2S)-1-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-(2-aminoacetamido)-3-phenylpropanamido]-3-phenylpropanamido]-3-(4-hydroxyphenyl)propanamido]-3-hydroxybutanoyl]pyrrolidin-2-yl]formamido}hexanoate
null
null
null
InChI=1S/C28H26FN3O2/c1-5-17-11-19(18-6-8-20(29)9-7-18)10-16(2)25(17)26-23(33)12-22(27(26)34)28(3,4)24-15-31-14-21(13-30)32-24/h6-11,14-15,22,26H,5,12H2,1-4H3
BKIBKTTUXYZZDX-UHFFFAOYSA-N
CCC1=C(C2C(=O)CC(C2=O)C(C)(C)C2=NC(=CN=C2)C#N)C(C)=CC(=C1)C1=CC=C(F)C=C1
C28H26FN3O2
null
null
6-[2-(3-{3-ethyl-4'-fluoro-5-methyl-[1,1'-biphenyl]-4-yl}-2,4-dioxocyclopentyl)propan-2-yl]pyrazine-2-carbonitrile
null
null
null
InChI=1S/C52H35N3/c1-6-16-36(17-7-1)42-32-43(37-18-8-2-9-19-37)35-46(34-42)55(44-24-14-5-15-25-44)45-29-30-47-41(33-45)27-26-38-28-31-48-52(49(38)47)54-51(40-22-12-4-13-23-40)50(53-48)39-20-10-3-11-21-39/h1-35H
BKICVISNKWBUKK-UHFFFAOYSA-N
C1=CC=C(C=C1)N(C1=CC2=CC=C3C=CC4=NC(C5=CC=CC=C5)=C(N=C4C3=C2C=C1)C1=CC=CC=C1)C1=CC(=CC(=C1)C1=CC=CC=C1)C1=CC=CC=C1
C52H35N3
C1=CC=C(C=C1)N(C1=CC2=CC=C3C=CC4=NC(C5=CC=CC=C5)=C(N=C4C3=C2C=C1)C1=CC=CC=C1)C1=CC(=CC(=C1)C1=CC=CC=C1)C1=CC=CC=C1
N-(3,5-diphenylphenyl)-N,2,3-triphenylnaphtho[1,2-f]quinoxalin-10-amine
N,2,3-triphenyl-N-{5-phenyl-[1,1'-biphenyl]-3-yl}naphtho[1,2-f]quinoxalin-10-amine
null
null
null
InChI=1S/C19H18Cl2N2O3/c1-2-25-17-6-4-3-5-12(17)11-22-19(24)18-10-16(23-26-18)14-8-7-13(20)9-15(14)21/h3-9,18H,2,10-11H2,1H3,(H,22,24)
BKIGXLMWCYBOIJ-UHFFFAOYSA-N
CCOC1=C(CNC(=O)C2CC(=NO2)C2=C(Cl)C=C(Cl)C=C2)C=CC=C1
C19H18Cl2N2O3
CCOC1=CC=CC=C1CNC(=O)C2CC(=NO2)C3=C(C=C(C=C3)Cl)Cl
3-(2,4-dichlorophenyl)-N-[(2-ethoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
3-(2,4-dichlorophenyl)-N-[(2-ethoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
{"alternativeparents":["CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0000128","CHEMONTID:0001030","CHEMONTID:0002211","CHEMONTID:0001663","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"class":"CHEMONTID:0002279","directp...
null
null
InChI=1S/C46H29N3/c1-2-15-31(16-3-1)49-39-24-11-8-17-32(39)33-20-12-21-36(46(33)49)41-42-34-18-6-9-22-37(34)47-44(42)40(30-26-25-28-13-4-5-14-29(28)27-30)45-43(41)35-19-7-10-23-38(35)48-45/h1-27,47-48H
BKIJJIFTKWAYQT-UHFFFAOYSA-N
N1C2=CC=CC=C2C2=C1C(=C1NC3=CC=CC=C3C1=C2C1=C2N(C3=CC=CC=C3C2=CC=C1)C1=CC=CC=C1)C1=CC2=C(C=CC=C2)C=C1
C46H29N3
null
null
1-[6-(naphthalen-2-yl)-5H,7H-indolo[2,3-b]carbazol-12-yl]-9-phenyl-9H-carbazole
null
null
null
InChI=1S/C18H22N2O3/c1-18(12-15(21)16(22)20-10-6-3-7-11-20)13-8-4-5-9-14(13)19(2)17(18)23/h4-5,8-9H,3,6-7,10-12H2,1-2H3/t18-/m1/s1
BKIJXXUSXWBYCV-GOSISDBHSA-N
CN1C(=O)[C@](C)(CC(=O)C(=O)N2CCCCC2)C2=CC=CC=C12
C18H22N2O3
null
null
3-[(3R)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-indol-3-yl]-1-(piperidin-1-yl)propane-1,2-dione
null
null
null
InChI=1S/C54H48N4/c1-52(2)46(34-55-49(52)40-16-10-7-11-17-40)37-22-28-43(29-23-37)58(44-30-24-38(25-31-44)47-35-56-50(53(47,3)4)41-18-12-8-13-19-41)45-32-26-39(27-33-45)48-36-57-51(54(48,5)6)42-20-14-9-15-21-42/h7-36H,1-6H3
BKIJZFSBJFVHTI-UHFFFAOYSA-N
CC1(C)C(=CN=C1C1=CC=CC=C1)C1=CC=C(C=C1)N(C1=CC=C(C=C1)C1=CN=C(C2=CC=CC=C2)C1(C)C)C1=CC=C(C=C1)C1=CN=C(C2=CC=CC=C2)C1(C)C
C54H48N4
null
null
4-(3,3-dimethyl-2-phenyl-3H-pyrrol-4-yl)-N,N-bis[4-(3,3-dimethyl-2-phenyl-3H-pyrrol-4-yl)phenyl]aniline
null
null
null
InChI=1S/C21H16FN3O2/c1-26-17-5-2-4-14(10-17)13-27-19-12-16(22)11-15-6-7-18(25-20(15)19)21-23-8-3-9-24-21/h2-12H,13H2,1H3
BKIKHWGHXBMILO-UHFFFAOYSA-N
COC1=CC=CC(=C1)COC2=C3C(=CC(=C2)F)C=CC(=N3)C4=NC=CC=N4
C21H16FN3O2
COC1=CC=CC(=C1)COC2=C3C(=CC(=C2)F)C=CC(=N3)C4=NC=CC=N4
6-fluoro-8-[(3-methoxyphenyl)methoxy]-2-pyrimidin-2-ylquinoline
6-fluoro-8-[(3-methoxyphenyl)methoxy]-2-(pyrimidin-2-yl)quinoline
null
null
null
InChI=1S/C23H17ClF3N5O/c1-12-17(11-32(2)31-12)14-6-8-18(29-21(14)24)16-10-13(25)5-7-19(16)30-23(33)20-15(22(26)27)4-3-9-28-20/h3-11,22H,1-2H3,(H,30,33)
BKILJPNGVVWPOM-UHFFFAOYSA-N
CN1C=C(C(C)=N1)C1=CC=C(N=C1Cl)C1=C(NC(=O)C2=C(C=CC=N2)C(F)F)C=CC(F)=C1
C23H17ClF3N5O
null
null
N-{2-[6-chloro-5-(1,3-dimethyl-1H-pyrazol-4-yl)pyridin-2-yl]-4-fluorophenyl}-3-(difluoromethyl)pyridine-2-carboxamide
null
null
null