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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/C8H13NO5/c1-2-14-8(13)7(9)5(10)3-4-6(11)12/h7H,2-4,9H2,1H3,(H,11,12)
BCMZQFJKFCTTLA-UHFFFAOYSA-N
CCOC(=O)C(N)C(=O)CCC(O)=O
C8H13NO5
null
null
5-amino-6-ethoxy-4,6-dioxohexanoic acid
null
null
null
InChI=1S/C29H31Cl2N3O5S.C2HF3O2/c1-3-23(17-33-40(38,39)24-8-5-13-32-18-24)34-27(19-9-11-21(30)12-10-19)25(20-6-4-7-22(31)14-20)15-29(2,28(34)37)16-26(35)36;3-2(4,5)1(6)7/h4-14,18,23,25,27,33H,3,15-17H2,1-2H3,(H,35,36);(H,6,7)/t23-,25+,27+,29+;/m0./s1
BCNFHDFADZRCGY-OLSMHGKSSA-N
OC(=O)C(F)(F)F.CC[C@@H](CN[S](=O)(=O)C1=CN=CC=C1)N1[C@@H]([C@H](C[C@](C)(CC(O)=O)C1=O)C1=CC(Cl)=CC=C1)C1=CC=C(Cl)C=C1
C31H32Cl2F3N3O7S
OC(=O)C(F)(F)F.CCC(CNS(=O)(=O)C1=CN=CC=C1)N1C(C(CC(C)(CC(O)=O)C1=O)C1=CC(Cl)=CC=C1)C1=CC=C(Cl)C=C1
null
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(2S)-1-(pyridine-3-sulfonamido)butan-2-yl]piperidin-3-yl]acetic acid; trifluoroacetic acid
null
null
null
InChI=1S/C25H17I2NO6/c1-31-19-10-7-16(8-11-19)9-12-22(29)32-24(18-5-3-2-4-6-18)34-25(30)33-23-20(26)13-17(15-28)14-21(23)27/h2-14,24H,1H3
BCNGZRHACQSTSO-UHFFFAOYSA-N
COC1=CC=C(C=CC(=O)OC(OC(=O)OC2=C(I)C=C(C=C2I)C#N)C2=CC=CC=C2)C=C1
C25H17I2NO6
null
null
{[(4-cyano-2,6-diiodophenoxy)carbonyl]oxy}(phenyl)methyl 3-(4-methoxyphenyl)prop-2-enoate
null
null
null
InChI=1S/C16H21F3N4O3/c1-15(2,3)13(24)26-12-5-6-22(4)14(25)23(12)11-7-9(16(17,18)19)10(20)8-21-11/h7-8,12H,5-6,20H2,1-4H3
BCNKLAXUIQHDNJ-UHFFFAOYSA-N
CN1CCC(OC(=O)C(C)(C)C)N(C1=O)C1=CC(=C(N)C=N1)C(F)(F)F
C16H21F3N4O3
null
null
3-[5-amino-4-(trifluoromethyl)pyridin-2-yl]-1-methyl-2-oxo-1,3-diazinan-4-yl 2,2-dimethylpropanoate
null
null
null
InChI=1S/2C27H24F3N3O4.C4H4O4/c2*28-27(29,30)20-7-3-6-19(12-20)26(34)32-23(16-37-25-9-8-22(33(35)36)15-24(25)32)10-11-31-21-13-17-4-1-2-5-18(17)14-21;5-3(6)1-2-4(7)8/h2*1-9,12,15,21,23,31H,10-11,13-14,16H2;1-2H,(H,5,6)(H,7,8)/b;;2-1+
BCNLMDRHUAIOLV-WXXKFALUSA-N
OC(=O)\C=C\C(O)=O.FC(F)(F)C1=CC=CC(=C1)C(=O)N1C(CCNC2CC3=CC=CC=C3C2)COC2=CC=C(C=C12)[N](=O)=O.FC(F)(F)C1=CC=CC(=C1)C(=O)N1C(CCNC2CC3=CC=CC=C3C2)COC2=CC=C(C=C12)[N](=O)=O
C58H52F6N6O12
null
null
(2E)-but-2-enedioic acid; bis(N-(2-{6-nitro-4-[3-(trifluoromethyl)benzoyl]-3,4-dihydro-2H-1,4-benzoxazin-3-yl}ethyl)-2,3-dihydro-1H-inden-2-amine)
null
null
null
InChI=1S/C22H14ClF3N6/c1-12-10-31(11-27-12)20-18(25)8-14(9-19(20)26)28-22-29-21-16(3-2-6-32(21)30-22)15-5-4-13(24)7-17(15)23/h2-11H,1H3,(H,28,30)
BCNMSXGRKUWYID-UHFFFAOYSA-N
CC1=CN(C=N1)C1=C(F)C=C(NC2=NN3C=CC=C(C3=N2)C2=C(Cl)C=C(F)C=C2)C=C1F
C22H14ClF3N6
CC1=CN(C=N1)C1=C(F)C=C(NC2=NN3C=CC=C(C3=N2)C2=C(Cl)C=C(F)C=C2)C=C1F
8-(2-chloro-4-fluorophenyl)-N-[3,5-difluoro-4-(4-methylimidazol-1-yl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
8-(2-chloro-4-fluorophenyl)-N-[3,5-difluoro-4-(4-methyl-1H-imidazol-1-yl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002327","CHEMONTID:0000314","CHEMONTID:0000284","CHEMONTID:0001100","CHEMONTID:0001099","CHEMONTID:0001030","CHEMONTID:0001031","CHEMONTID:0002311","CHEMONTID:0000099","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0004150","CHEMONTID:0001516","CHEMONTID:000...
{"jp":1,"wo":1,"ca":1,"us":1}
null
InChI=1S/C28H31ClN4O/c1-27-11-9-19(34)13-17(27)5-8-20-22(27)10-12-28(2)23(20)14-21-24(16-3-6-18(29)7-4-16)33-26(30-15-31-33)32-25(21)28/h3-7,15,19-20,22-23,34H,8-14H2,1-2H3/t19-,20+,22-,23-,27-,28-/m0/s1
BCNOTUMVIQVZJM-RXWBIODZSA-N
[H][C@@]12CC3=C(N4N=CN=C4N=C3[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C)C1=CC=C(Cl)C=C1
C28H31ClN4O
CC12CCC(CC1=CCC3C2CCC4(C3CC5=C(N6C(=NC=N6)N=C54)C7=CC=C(C=C7)Cl)C)O
null
(1S,2R,7S,10R,11S,14S)-22-(4-chlorophenyl)-10,14-dimethyl-16,18,20,21-tetraazahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²¹]tetracosa-4,15,17,19,22-pentaen-7-ol
null
null
null
InChI=1S/C20H18F3N7O4S/c1-12-14(7-8-18(24-12)35(32)20(21,22)23)29-10-9-17(25-29)34-11-13-15(5-4-6-16(13)33-3)30-19(31)28(2)26-27-30/h4-10H,11H2,1-3H3
BCNREWJEAPIWOL-UHFFFAOYSA-N
COC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=NN(C=C1)C1=C(C)N=C(C=C1)[S](=O)C(F)(F)F
C20H18F3N7O4S
null
null
1-[3-methoxy-2-({[1-(2-methyl-6-trifluoromethanesulfinylpyridin-3-yl)-1H-pyrazol-3-yl]oxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C12H14N2O7S/c1-21-12(16)9-6-7-11(15)13(9)22(19,20)10-5-3-2-4-8(10)14(17)18/h2-5,9,11,15H,6-7H2,1H3/t9-,11?/m0/s1
BCNUYNLTLWSAJN-FTNKSUMCSA-N
COC(=O)[C@@H]1CCC(O)N1[S](=O)(=O)C1=C(C=CC=C1)[N](=O)=O
C12H14N2O7S
null
null
methyl (2S)-5-hydroxy-1-(2-nitrobenzenesulfonyl)pyrrolidine-2-carboxylate
null
null
null
InChI=1S/C26H30F2N2O5/c1-7-10-15-11-9-12-16-13-14-17(34-25(27)28)19(18(15)16)20-21(35-24(32)26(3,4)5)22(33-8-2)29-30(6)23(20)31/h9,11-14,25H,7-8,10H2,1-6H3
BCNVDZCPVFHAGG-UHFFFAOYSA-N
CCCC1=CC=CC2=C1C(=C(OC(F)F)C=C2)C1=C(OC(=O)C(C)(C)C)C(OCC)=NN(C)C1=O
C26H30F2N2O5
null
null
5-[2-(difluoromethoxy)-8-propylnaphthalen-1-yl]-3-ethoxy-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl 2,2-dimethylpropanoate
null
null
null
InChI=1S/C24H25ClF3NS2/c1-16(14-17-6-3-2-4-7-17)31-23(29-22-15-18(26)10-11-20(22)27)12-13-30-24-19(25)8-5-9-21(24)28/h5,8-13,15-17H,2-4,6-7,14H2,1H3/b13-12+,29-23?
BCNYSJVZQQLZIZ-LDSIBIMESA-N
CC(CC1CCCCC1)SC(\C=C\SC1=C(Cl)C=CC=C1F)=NC1=C(F)C=CC(F)=C1
C24H25ClF3NS2
null
null
(2E)-3-[(2-chloro-6-fluorophenyl)sulfanyl]-1-[(1-cyclohexylpropan-2-yl)sulfanyl]-N-(2,5-difluorophenyl)prop-2-en-1-imine
null
null
null
InChI=1S/C28H34O5S2/c1-19-11-13-21(14-12-19)24(16-15-23(20(2)29)27(31)33-18-17-32-3)25(28(34-4)35-5)26(30)22-9-7-6-8-10-22/h6-14,23-24H,15-18H2,1-5H3
BCOBBNNTIMKHKY-UHFFFAOYSA-N
COCCOC(=O)C(CCC(C(=C(SC)SC)C(=O)C1=CC=CC=C1)C1=CC=C(C)C=C1)C(C)=O
C28H34O5S2
null
null
2-methoxyethyl 2-acetyl-6-benzoyl-5-(4-methylphenyl)-7,7-bis(methylsulfanyl)hept-6-enoate
null
null
null
InChI=1S/C26H22F2N4O5/c1-14(30-25(34)22-23(36-15(2)33)20(35-3)12-13-29-22)26-31-24(32-37-26)21(16-4-8-18(27)9-5-16)17-6-10-19(28)11-7-17/h4-14,21H,1-3H3,(H,30,34)/t14-/m0/s1
BCOGDLOKDNVYID-AWEZNQCLSA-N
C[C@@H](C1=NC(=NO1)C(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)NC(=O)C4=NC=CC(=C4OC(=O)C)OC
C26H22F2N4O5
CC(C1=NC(=NO1)C(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)NC(=O)C4=NC=CC(=C4OC(=O)C)OC
[2-[[(1S)-1-[3-[bis(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamoyl]-4-methoxypyridin-3-yl] acetate
2-{[(1S)-1-{3-[bis(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}ethyl]carbamoyl}-4-methoxypyridin-3-yl acetate
null
null
null
InChI=1S/C18H12Cl2F4N2/c1-2-26-17(16(24)10-5-3-4-6-11(10)19)15(18(20)25-26)14-12(22)7-9(21)8-13(14)23/h3-8,16H,2H2,1H3
BCOHSBKFGCCYGQ-UHFFFAOYSA-N
CCN1N=C(Cl)C(=C1C(F)C1=C(Cl)C=CC=C1)C1=C(F)C=C(F)C=C1F
C18H12Cl2F4N2
null
null
3-chloro-5-[(2-chlorophenyl)(fluoro)methyl]-1-ethyl-4-(2,4,6-trifluorophenyl)-1H-pyrazole
null
null
null
InChI=1S/C20H23NO4/c1-15(22)25-14-18(13-17-5-3-2-4-6-17)21-20(24)12-9-16-7-10-19(23)11-8-16/h2-8,10-11,18,23H,9,12-14H2,1H3,(H,21,24)/t18-/m0/s1
BCOHXMGTLVRAAT-SFHVURJKSA-N
CC(=O)OC[C@H](CC1=CC=CC=C1)NC(=O)CCC1=CC=C(O)C=C1
C20H23NO4
CC(=O)OCC(CC1=CC=CC=C1)NC(=O)CCC1=CC=C(O)C=C1
[(2S)-2-[3-(4-hydroxyphenyl)propanoylamino]-3-phenylpropyl] acetate
(2S)-2-[3-(4-hydroxyphenyl)propanamido]-3-phenylpropyl acetate
null
null
null
InChI=1S/2C14H29Si3.Co.F6P/c2*1-15(2,3)12-10-13(16(4,5)6)14(11-12)17(7,8)9;;1-7(2,3,4,5)6/h2*10-11H,1-9H3;;/q2*-1;+3;-1
BCOJHQGKJSAESJ-UHFFFAOYSA-N
[Co+3]123456789[C]%10([Si](C)(C)C)=[CH]1[C]2([Si](C)(C)C)=[CH]3[C-]4%10[Si](C)(C)C.[C]51([Si](C)(C)C)=[CH]6[C]7([Si](C)(C)C)=[CH]8[C-]91[Si](C)(C)C.[F-][P+5]([F-])([F-])([F-])([F-])[F-] |(7.43,9.66,;10.24,8.47,;13.32,8.42,;14.86,8.39,;13.35,9.96,;13.29,6.88,;8.54,7.11,;7.08,6.61,;6.12,5.41,;5.16,4.21,;4.92,6.37,;7.32,4...
C28H58CoF6PSi6
null
null
2,2',4,4',6,6'-hexakis(trimethylsilyl)-1-cobalta-1,1'-spirobi[pentacyclo[2.2.0.0¹,³.0¹,⁵.0²,⁶]hexane]-2,2',4,4'-tetraene-1,1,1-tris(ylium)-6,6'-diuide; [pentakis(λ²-fluoranidyl)-λ¹-phosphanepentaiumyl]-λ²-fluoranide
null
null
null
InChI=1S/C16H10INO3/c17-15-8-11-4-1-2-5-12(11)9-16(15)21-14-7-3-6-13(10-14)18(19)20/h1-10H/i3D,6D,7D,10D
BCOLEVBHKSPRLO-CGTODDOGSA-N
[2H]C1=C([2H])C(OC2=CC3=C(C=CC=C3)C=C2I)=C([2H])C(=C1[2H])[N](=O)=O
C16H10INO3
null
null
2-iodo-3-[3-nitro(2,4,5,6-²H₄)phenoxy]naphthalene
null
null
null
InChI=1S/C23H29N5O3/c1-7-9-20(18-13-16(3)15(2)12-17(18)4)24-31-14-19-21(10-8-11-22(19)30-6)28-23(29)27(5)25-26-28/h8,10-13H,7,9,14H2,1-6H3
BCOPHEXXNXBDEN-UHFFFAOYSA-N
CCCC(=NOCC1=C(C=CC=C1OC)N1N=NN(C)C1=O)C1=C(C)C=C(C)C(C)=C1
C23H29N5O3
null
null
1-{3-methoxy-2-[({[1-(2,4,5-trimethylphenyl)butylidene]amino}oxy)methyl]phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C24H20ClN3S/c1-14-6-11-20(26-22(14)15-7-8-15)24-27-21-13-17(25)9-10-19(21)23(28-24)16-4-3-5-18(12-16)29-2/h3-6,9-13,15H,7-8H2,1-2H3
BCOPLTMRZLLOQG-UHFFFAOYSA-N
CSC1=CC=CC(=C1)C1=NC(=NC2=C1C=CC(Cl)=C2)C1=CC=C(C)C(=N1)C1CC1
C24H20ClN3S
null
null
7-chloro-2-(6-cyclopropyl-5-methylpyridin-2-yl)-4-[3-(methylsulfanyl)phenyl]quinazoline
null
null
null
InChI=1S/C25H25FN4O5/c1-4-33-24-17(13-35-23(24)15-8-9-15)16-10-11-21(22(12-16)32-3)34-14-18-19(26)6-5-7-20(18)30-25(31)29(2)27-28-30/h5-7,10-13,15H,4,8-9,14H2,1-3H3
BCOWAHLWUYMSCM-UHFFFAOYSA-N
CCOC1=C(OC=C1C1=CC(OC)=C(OCC2=C(C=CC=C2F)N2N=NN(C)C2=O)C=C1)C1CC1
C25H25FN4O5
null
null
1-(2-{[4-(5-cyclopropyl-4-ethoxyfuran-3-yl)-2-methoxyphenoxy]methyl}-3-fluorophenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C24H25ClN4O4S/c1-5-31-23-22(19(25)14-34-23)16-9-11-17(12-10-16)32-13-18-20(29-24(30)28(4)26-27-29)7-6-8-21(18)33-15(2)3/h6-12,14-15H,5,13H2,1-4H3
BCOWBIBIPPNDEI-UHFFFAOYSA-N
CCOC1=C(C(Cl)=CS1)C1=CC=C(OCC2=C(C=CC=C2OC(C)C)N2N=NN(C)C2=O)C=C1
C24H25ClN4O4S
null
null
1-(2-{[4-(4-chloro-2-ethoxythiophen-3-yl)phenoxy]methyl}-3-(propan-2-yloxy)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C23H19Cl2F6N5O3S2/c1-40-19-9-34(18(37)8-36-17(23(29,30)31)7-16(33-36)22(26,27)28)5-6-35(19)21-32-15(11-41-21)20(38)39-10-12-13(24)3-2-4-14(12)25/h2-4,7,11,19H,5-6,8-10H2,1H3
BCPBCUSRVSPNSR-UHFFFAOYSA-N
CSC1CN(CCN1C1=NC(=CS1)C(=O)OCC1=C(Cl)C=CC=C1Cl)C(=O)CN1N=C(C=C1C(F)(F)F)C(F)(F)F
C23H19Cl2F6N5O3S2
null
null
(2,6-dichlorophenyl)methyl 2-(4-{2-[3,5-bis(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}-2-(methylsulfanyl)piperazin-1-yl)-1,3-thiazole-4-carboxylate
null
null
null
InChI=1S/C37H50Cl2N2O5/c1-4-7-28(8-5-2)41(21-25-11-15-30(38)31(39)19-25)34(42)23-40-22-29(27-14-16-32-33(20-27)46-18-17-45-32)35(37(43)44)36(40)26-12-9-24(6-3)10-13-26/h11,14-16,19-20,24,26,28-29,35-36H,4-10,12-13,17-18,21-23H2,1-3H3,(H,43,44)/t24?,26?,29-,35-,36+/m1/s1
BCPBWIOWVXZNAS-YBPVPLCHSA-N
[H]C1(CCC(CC)CC1)[C@H]1[C@@H]([C@H](CN1CC(=O)N(CC1=CC(Cl)=C(Cl)C=C1)C(CCC)CCC)C1=CC=C2OCCOC2=C1)C(O)=O
C37H50Cl2N2O5
null
null
(2S,3R,4S)-1-({[(3,4-dichlorophenyl)methyl](heptan-4-yl)carbamoyl}methyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-ethylcyclohexyl)pyrrolidine-3-carboxylic acid
null
null
null
InChI=1S/C26H31F2N5O3/c1-5-17(3)36-29-24(18-9-7-10-18)19-12-13-23(20(14-19)25(27)28)35-15-21-16(2)8-6-11-22(21)33-26(34)32(4)30-31-33/h6,8,11-14,17-18,25H,5,7,9-10,15H2,1-4H3
BCPCMJOHXLPIAZ-UHFFFAOYSA-N
CCC(C)ON=C(C1CCC1)C1=CC(C(F)F)=C(OCC2=C(C=CC=C2C)N2N=NN(C)C2=O)C=C1
C26H31F2N5O3
null
null
1-{2-[(4-{[(butan-2-yloxy)imino](cyclobutyl)methyl}-2-(difluoromethyl)phenoxy)methyl]-3-methylphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C58H39NO/c1-3-9-40(10-4-1)42-15-19-44(20-16-42)46-25-31-52(32-26-46)59(53-33-27-47(28-34-53)45-21-17-43(18-22-45)41-11-5-2-6-12-41)54-35-29-49-37-48(23-24-50(49)38-54)51-30-36-56-55-13-7-8-14-57(55)60-58(56)39-51/h1-39H
BCPDHUUBRXFIRI-UHFFFAOYSA-N
O1C2=CC=CC=C2C2=CC=C(C=C12)C1=CC2=C(C=C1)C=C(C=C2)N(C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CC=CC=C1
C58H39NO
null
null
N,N-bis(4-{[1,1'-biphenyl]-4-yl}phenyl)-6-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-yl}naphthalen-2-amine
null
null
null
InChI=1S/C17H14N2O5S/c1-24-13-9-7-12(8-10-13)11-15-16(20)19(17(21)18-15)25(22,23)14-5-3-2-4-6-14/h2-11H,1H3,(H,18,21)
BCPOJHIHKNXZDK-UHFFFAOYSA-N
COC1=CC=C(C=C2NC(=O)N(C2=O)[S](=O)(=O)C2=CC=CC=C2)C=C1
C17H14N2O5S
COC1=CC=C(C=C2NC(=O)N(C2=O)S(=O)(=O)C2=CC=CC=C2)C=C1
null
3-(benzenesulfonyl)-5-[(4-methoxyphenyl)methylidene]imidazolidine-2,4-dione
null
null
null
InChI=1S/C19H19ClN4O6/c1-4-22-19(27)23(18(26)21(22)2)14-11-10-13(20)16(24(14)28)30-15(17(25)29-3)12-8-6-5-7-9-12/h5-11,15H,4H2,1-3H3
BCPOVLOKQMUQMP-UHFFFAOYSA-N
CCN1N(C)C(=O)N(C1=O)C1=CC=C(Cl)C(OC(C(=O)OC)C2=CC=CC=C2)=[N]1=O
C19H19ClN4O6
null
null
methyl 2-{[3-chloro-6-(1-ethyl-2-methyl-3,5-dioxo-1,2,4-triazolidin-4-yl)-1-oxo-1λ⁵-pyridin-2-yl]oxy}-2-phenylacetate
null
null
null
InChI=1S/C28H26ClF3N6O9/c1-13(2)20(34-14(3)39)24(40)46-26(25(41)45-17-7-5-4-6-8-17)47-27(42)35-22-19(15-9-10-15)23(38(43)44)36-37(22)21-18(29)11-16(12-33-21)28(30,31)32/h4-8,11-13,15,20,26H,9-10H2,1-3H3,(H,34,39)(H,35,42)/t20-,26?/m0/s1
BCPUEYUTLXFUHB-DQUNLGLBSA-N
CC(C)[C@H](NC(C)=O)C(=O)OC(OC(=O)NC1=C(C2CC2)C(=NN1C1=C(Cl)C=C(C=N1)C(F)(F)F)[N](=O)=O)C(=O)OC1=CC=CC=C1
C28H26ClF3N6O9
CC(C)C(NC(C)=O)C(=O)OC(OC(=O)NC1=C(C2CC2)C(=NN1C1=C(Cl)C=C(C=N1)C(F)(F)F)N(=O)=O)C(=O)OC1=CC=CC=C1
null
1-[({1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-cyclopropyl-3-nitro-1H-pyrazol-5-yl}carbamoyl)oxy]-2-oxo-2-phenoxyethyl (2S)-2-acetamido-3-methylbutanoate
null
null
null
InChI=1S/C29H38ClN3O3/c1-29(2,3)23-8-4-5-9-24(23)31-28(35)32-25-14-15-27(34)36-26(25)19-33-16-6-7-21(18-33)17-20-10-12-22(30)13-11-20/h4-5,8-13,21,25-26H,6-7,14-19H2,1-3H3,(H2,31,32,35)
BCPXKRPXRSLGPO-UHFFFAOYSA-N
CC(C)(C)C1=C(NC(=O)NC2CCC(=O)OC2CN2CCCC(CC3=CC=C(Cl)C=C3)C2)C=CC=C1
C29H38ClN3O3
null
null
3-(2-tert-butylphenyl)-1-[2-({3-[(4-chlorophenyl)methyl]piperidin-1-yl}methyl)-6-oxooxan-3-yl]urea
null
null
null
InChI=1S/C24H21NO3S/c26-24(20-16-17-20)23(25-29(27,28)21-14-8-3-9-15-21)22(18-10-4-1-5-11-18)19-12-6-2-7-13-19/h1-15,20,25H,16-17H2
BCPZLYYDISVVGZ-UHFFFAOYSA-N
O=C(C1CC1)C(N[S](=O)(=O)C1=CC=CC=C1)=C(C1=CC=CC=C1)C1=CC=CC=C1
C24H21NO3S
null
null
N-(3-cyclopropyl-3-oxo-1,1-diphenylprop-1-en-2-yl)benzenesulfonamide
null
null
null
InChI=1S/C37H41F3N2O5/c1-4-7-27(8-5-2)42(20-23-9-13-29(38)30(39)17-23)34(43)22-41-21-28(25-11-10-24-15-16-47-33(24)19-25)35(37(44)45)36(41)26-12-14-32(46-6-3)31(40)18-26/h9-19,27-28,35-36H,4-8,20-22H2,1-3H3,(H,44,45)/t28-,35-,36+/m1/s1
BCQJWDZLTUPHSD-BZKORNCVSA-N
CCCC(CCC)N(CC1=CC(F)=C(F)C=C1)C(=O)CN1C[C@@H]([C@H]([C@@H]1C1=CC(F)=C(OCC)C=C1)C(O)=O)C1=CC=C2C=COC2=C1
C37H41F3N2O5
CCCC(CCC)N(CC1=CC(F)=C(F)C=C1)C(=O)CN1CC(C(C1C1=CC(F)=C(OCC)C=C1)C(O)=O)C1=CC=C2C=COC2=C1
null
(2R,3R,4S)-4-(1-benzofuran-6-yl)-1-({[(3,4-difluorophenyl)methyl](heptan-4-yl)carbamoyl}methyl)-2-(4-ethoxy-3-fluorophenyl)pyrrolidine-3-carboxylic acid
null
null
null
InChI=1S/C19H24Cl3NO3/c1-4-10-23(26-11-9-14(2)24)18(25)13-19(3,12-17(21)22)15-5-7-16(20)8-6-15/h5-8,12H,4,9-11,13H2,1-3H3
BCQMIZZIJYWSOA-UHFFFAOYSA-N
CCCN(OCCC(C)=O)C(=O)CC(C)(C=C(Cl)Cl)C1=CC=C(Cl)C=C1
C19H24Cl3NO3
null
null
5,5-dichloro-3-(4-chlorophenyl)-3-methyl-N-(3-oxobutoxy)-N-propylpent-4-enamide
null
null
null
InChI=1S/C53H35N5Si/c1-59(2)47-23-12-10-19-38(47)39-26-24-35(31-48(39)59)34-25-27-46-41(28-34)37-18-9-11-22-45(37)57(46)53-55-43-21-13-20-40-42-29-36(32-14-5-3-6-15-32)30-44-49(42)52(58(53)50(40)43)56-51(54-44)33-16-7-4-8-17-33/h3-31H,1-2H3
BCQNCHFGEVZTFZ-UHFFFAOYSA-N
C[Si]1(C)C2=CC=CC=C2C2=CC=C(C=C12)C1=CC=C2N(C3=CC=CC=C3C2=C1)C1=NC2=C3N1C1=NC(=NC4=C1C(=CC(=C4)C1=CC=CC=C1)C3=CC=C2)C1=CC=CC=C1
C53H35N5Si
null
null
3-(3-{8,8-dimethyl-8-silatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-yl}-9H-carbazol-9-yl)-12,16-diphenyl-2,4,15,17-tetraazapentacyclo[8.7.1.1²,⁵.0¹⁴,¹⁸.0⁹,¹⁹]nonadeca-1(17),3,5(19),6,8,10,12,14(18),15-nonaene
null
null
null
InChI=1S/C111H166N26O36S7/c1-13-51(7)84(106(167)129-75(44-176)100(161)120-66(34-57-19-25-61(143)26-20-57)91(152)125-73(42-174)98(159)118-65(33-56-17-23-60(142)24-18-56)90(151)124-72(41-138)97(158)128-78(47-179)103(164)136-88(55(11)141)110(171)137-30-15-16-79(137)104(165)123-71(111(172)173)37-80(113)145)132-96(157)70(39...
BCQRMJXEPWQARC-SWWCUZKBSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CS)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H](N)CCSC)C(C)C)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC1=CC=C...
C111H166N26O36S7
null
null
(3S)-3-[(2R)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-(methylsulfanyl)butanamido]-3-(1H-imidazol-5-yl)propanamido]-4-methylpentanamido]-3-methylbutanamido]-3-methylpentanamido]-3-sulfanylpropanamido]-3-{[(1R)-1-{[(1S)-1-{[(1R)-1-{[(1S,2R)-1-{[(1S,2R)-1-{[(1S)-1-{[(1S,2S)-1-{[(1R)-1-{[(1S)-1-{[(1R)-1-{[(1S)-...
null
null
null
InChI=1S/C23H28N4O6/c1-7-32-27(23(28)30-5)21-11-9-8-10-20(21)16(2)24-25-17(3)22(26-31-6)33-19-14-12-18(29-4)13-15-19/h8-15H,7H2,1-6H3/b24-16+,25-17+,26-22-
BCQVIPPCRWSXLT-BWXZFFRHSA-N
CCON(C(=O)OC)C1=C(C=CC=C1)C(\C)=N\N=C(/C)\C(\OC1=CC=C(OC)C=C1)=N\OC
C23H28N4O6
CCON(C(=O)OC)C1=C(C=CC=C1)C(C)=NN=C(C)C(OC1=CC=C(OC)C=C1)=NOC
null
4-methoxyphenyl (Z,2E)-2-[(E)-2-(1-{2-[ethoxy(methoxycarbonyl)amino]phenyl}ethylidene)hydrazin-1-ylidene]-N-methoxypropanimidate
null
null
null
InChI=1S/C32H52O8/c1-3-4-11-23(2)20-25(39-31-14-7-9-18-37-31)16-17-26-27(21-24(33)12-5-6-13-30(35)36)28(34)22-29(26)40-32-15-8-10-19-38-32/h16-17,23,25-27,29,31-32H,3-15,18-22H2,1-2H3,(H,35,36)/b17-16+/t23-,25+,26+,27+,29+,31?,32?/m0/s1
BCQVUSANXGCMIF-QWHLAARXSA-N
CCCC[C@H](C)C[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CC(=O)CCCCC(=O)O)OC2CCCCO2)OC3CCCCO3
C32H52O8
CCCCC(C)CC(C=CC1C(CC(=O)C1CC(=O)CCCCC(=O)O)OC2CCCCO2)OC3CCCCO3
7-[(1R,2R,3R)-2-[(E,3S,5S)-5-methyl-3-(oxan-2-yloxy)non-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-6-oxoheptanoic acid
7-[(1R,2R,3R)-2-[(1E,3S,5S)-5-methyl-3-(oxan-2-yloxy)non-1-en-1-yl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-6-oxoheptanoic acid
{"alternativeParents":["CHEMONTID:0002949","CHEMONTID:0000409","CHEMONTID:0001989","CHEMONTID:0000338","CHEMONTID:0002012","CHEMONTID:0003487","CHEMONTID:0004140","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0001656","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0000124"],"directParent":"CHEMONTID:0000514","...
{"ep":2,"us":1}
null
InChI=1S/C25H32ClN2O6P/c1-3-33-35(31,34-4-2)18-19-9-11-22(12-10-19)27-24(29)20-13-15-28(16-14-20)25(30)32-17-21-7-5-6-8-23(21)26/h5-12,20H,3-4,13-18H2,1-2H3,(H,27,29)
BCQWMQGVLJCPLS-UHFFFAOYSA-N
CCO[P](=O)(CC1=CC=C(NC(=O)C2CCN(CC2)C(=O)OCC2=C(Cl)C=CC=C2)C=C1)OCC
C25H32ClN2O6P
null
null
(2-chlorophenyl)methyl 4-({4-[(diethoxyphosphoryl)methyl]phenyl}carbamoyl)piperidine-1-carboxylate
null
null
null
InChI=1S/C43H63N9O9/c1-24(2)19-32(51-42(59)37(26(5)53)52-41(58)36(45)25(3)4)38(55)47-23-35(54)48-33(20-27-13-7-6-8-14-27)39(56)50-34(21-28-22-46-30-16-10-9-15-29(28)30)40(57)49-31(43(60)61)17-11-12-18-44/h6-10,13-16,22,24-26,31-34,36-37,46,53H,11-12,17-21,23,44-45H2,1-5H3,(H,47,55)(H,48,54)(H,49,57)(H,50,56)(H,51,59)(H...
BCQWPGXUXWHSQP-KTUSJGIISA-N
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CCCCN)C(O)=O
C43H63N9O9
null
null
(2S)-6-amino-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S,3R)-2-[(2S)-2-amino-3-methylbutanamido]-3-hydroxybutanamido]-4-methylpentanamido]acetamido}-3-phenylpropanamido]-3-(1H-indol-3-yl)propanamido]hexanoic acid
null
null
null
InChI=1S/C25H23BrCl2N4O3/c1-4-15-11-16(24-19(27)12-17(26)13-20(24)28)9-10-22(15)35-14-18-21(7-6-8-23(18)34-5-2)32-25(33)31(3)29-30-32/h6-13H,4-5,14H2,1-3H3
BCQYWRXDZLORQN-UHFFFAOYSA-N
CCOC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(CC)C=C(C=C1)C1=C(Cl)C=C(Br)C=C1Cl
C25H23BrCl2N4O3
null
null
1-{2-[({4'-bromo-2',6'-dichloro-3-ethyl-[1,1'-biphenyl]-4-yl}oxy)methyl]-3-ethoxyphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C24H26N2O6S2Se.C6H15N/c1-18-8-11-23-22(16-18)26(13-5-15-34(30,31)32)24(35-23)17-20-10-9-19-6-2-3-7-21(19)25(20)12-4-14-33(27,28)29;1-4-7(5-2)6-3/h2-3,6-11,16-17H,4-5,12-15H2,1H3,(H-,27,28,29,30,31,32);4-6H2,1-3H3
BCRDTOPRCSDLNL-UHFFFAOYSA-N
CCN(CC)CC.CC1=CC=C2[Se]C(=CC3=[N+](CCC[S]([O-])(=O)=O)C4=C(C=CC=C4)C=C3)N(CCC[S](O)(=O)=O)C2=C1
C30H41N3O6S2Se
null
null
2-{[5-methyl-3-(3-sulfopropyl)-2,3-dihydro-1,3-benzoselenazol-2-ylidene]methyl}-1-(3-sulfonatopropyl)quinolin-1-ium; triethylamine
null
null
null
InChI=1S/C28H30N2O7/c1-3-17-18-12-16(36-11-7-5-6-8-24(31)32)9-10-22(18)29-25-19(17)14-30-23(25)13-21-20(26(30)33)15-37-27(34)28(21,35)4-2/h9-10,12-13,35H,3-8,11,14-15H2,1-2H3,(H,31,32)/t28-/m0/s1
BCRJELLLRMGYOY-NDEPHWFRSA-N
CCC1=C2CN3C(=CC4=C(COC(=O)[C@]4(O)CC)C3=O)C2=NC2=CC=C(OCCCCCC(O)=O)C=C12
C28H30N2O7
null
null
6-{[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-7-yl]oxy}hexanoic acid
null
null
null
InChI=1S/C28H27FN4O4.C2HF3O2/c1-28(2,15-19-5-8-22(9-6-19)36-27-4-3-12-31-24(27)16-30)32-17-21(34)18-35-25-10-7-20(29)14-23(25)26-11-13-33-37-26;3-2(4,5)1(6)7/h3-14,21,32,34H,15,17-18H2,1-2H3;(H,6,7)/t21-;/m0./s1
BCRJFFPGUAEZOV-BOXHHOBZSA-N
OC(=O)C(F)(F)F.CC(C)(CC1=CC=C(OC2=C(N=CC=C2)C#N)C=C1)NC[C@H](O)COC1=C(C=C(F)C=C1)C1=CC=NO1
C30H28F4N4O6
null
null
3-[4-(2-{[(2S)-3-[4-fluoro-2-(1,2-oxazol-5-yl)phenoxy]-2-hydroxypropyl]amino}-2-methylpropyl)phenoxy]pyridine-2-carbonitrile; trifluoroacetic acid
null
null
null
InChI=1S/C20H29NO5/c1-4-5-6-10-13-15-17(23)21-20(18(24)26-3,19(15,2)25)16(22)14-11-8-7-9-12-14/h7-9,11-12,15-16,22,25H,4-6,10,13H2,1-3H3,(H,21,23)/t15-,16-,19+,20+/m0/s1
BCRJPADEBPBIFX-XAMWDVODSA-N
CCCCCC[C@H]1C(=O)N[C@]([C@@H](O)C2=CC=CC=C2)(C(=O)OC)[C@]1(C)O
C20H29NO5
CCCCCCC1C(=O)NC(C(O)C2=CC=CC=C2)(C(=O)OC)C1(C)O
null
methyl (2S,3R,4R)-4-hexyl-3-hydroxy-2-[(S)-hydroxy(phenyl)methyl]-3-methyl-5-oxopyrrolidine-2-carboxylate
null
null
null
InChI=1S/C46H81N11O16S3/c1-8-24(4)36(44(70)49-21-33(59)50-30(19-23(2)3)42(68)57-37(25(5)58)45(71)53-29(46(72)73)15-18-76-7)56-43(69)32(22-74)55-39(65)27(11-9-10-16-47)51-40(66)28(14-17-75-6)52-41(67)31(20-35(62)63)54-38(64)26(48)12-13-34(60)61/h23-32,36-37,58,74H,8-22,47-48H2,1-7H3,(H,49,70)(H,50,59)(H,51,66)(H,52,67)(...
BCRKXAPTKTZNKU-RONOGAJRSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](N)CCC(O)=O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCSC)C(O)=O
C46H81N11O16S3
null
null
(4S)-4-amino-4-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1R)-1-{[(1S,2S)-1-[({[(1S)-1-{[(1S,2R)-1-{[(1S)-1-carboxy-3-(methylsulfanyl)propyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-3-methylbutyl]carbamoyl}methyl)carbamoyl]-2-methylbutyl]carbamoyl}-2-sulfanylethyl]carbamoyl}pentyl]carbamoyl}-3-(methylsulfanyl)propyl]carbamoyl}...
null
null
null
InChI=1S/C19H23NO/c1-19(2,14-13-17-9-5-3-6-10-17)16-20-21-15-18-11-7-4-8-12-18/h3-12,16H,13-15H2,1-2H3/b20-16-
BCRUANZSZAYPBG-SILNSSARSA-N
CC(C)(CCC1=CC=CC=C1)\C=N/OCC1=CC=CC=C1
C19H23NO
null
null
(Z)-(benzyloxy)(2,2-dimethyl-4-phenylbutylidene)amine
null
null
null
InChI=1S/C40H50ClF2N7O5/c1-3-4-5-6-7-8-9-10-11-12-19-54-20-21-55-39(53)50-34-27(25-45-50)22-26(2)33(32(34)38(52)46-31-24-40(31)16-14-17-40)47-37(51)30-23-29(35(42)43)48-49(30)36-28(41)15-13-18-44-36/h13,15,18,22-23,25,31,35H,3-12,14,16-17,19-21,24H2,1-2H3,(H,46,52)(H,47,51)
BCRYIWVICFPPFP-UHFFFAOYSA-N
CCCCCCCCCCCCOCCOC(=O)N1N=CC2=CC(C)=C(NC(=O)C3=CC(=NN3C3=C(Cl)C=CC=N3)C(F)F)C(C(=O)NC3CC33CCC3)=C12
C40H50ClF2N7O5
null
null
2-(dodecyloxy)ethyl 6-[1-(3-chloropyridin-2-yl)-3-(difluoromethyl)-1H-pyrazole-5-amido]-5-methyl-7-({spiro[2.3]hexan-1-yl}carbamoyl)-1H-indazole-1-carboxylate
null
null
null
InChI=1S/C21H19BrCl2FN5OS/c1-11(2)10-27-21(32)14-6-12(23)7-15(22)18(14)28-20(31)17-8-13(9-25)29-30(17)19-16(24)4-3-5-26-19/h3-8,11H,9-10H2,1-2H3,(H,27,32)(H,28,31)
BCSGDFQKDCWCAO-UHFFFAOYSA-N
CC(C)CNC(=S)C1=C(NC(=O)C2=CC(CF)=NN2C2=C(Cl)C=CC=N2)C(Br)=CC(Cl)=C1
C21H19BrCl2FN5OS
null
null
N-{2-bromo-4-chloro-6-[(2-methylpropyl)carbamothioyl]phenyl}-1-(3-chloropyridin-2-yl)-3-(fluoromethyl)-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C23H28N4O6S/c1-15(16-8-5-9-17(14-16)30-2)34(28,29)26-23-25-24-22(20-12-7-13-33-20)27(23)21-18(31-3)10-6-11-19(21)32-4/h5-6,8-11,14-15,20H,7,12-13H2,1-4H3,(H,25,26)/t15-,20-/m0/s1
BCSGLWRTLZJPJJ-YWZLYKJASA-N
C[C@@H](C1=CC(=CC=C1)OC)S(=O)(=O)NC2=NN=C(N2C3=C(C=CC=C3OC)OC)[C@@H]4CCCO4
C23H28N4O6S
CC(C1=CC(=CC=C1)OC)S(=O)(=O)NC2=NN=C(N2C3=C(C=CC=C3OC)OC)C4CCCO4
(1S)-N-[4-(2,6-dimethoxyphenyl)-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-3-yl]-1-(3-methoxyphenyl)ethanesulfonamide
(1S)-N-[4-(2,6-dimethoxyphenyl)-5-[(2S)-oxolan-2-yl]-4H-1,2,4-triazol-3-yl]-1-(3-methoxyphenyl)ethane-1-sulfonamide
null
null
null
InChI=1S/C27H24ClIO3/c1-6-15-9-13(2)10-19(29)20(15)21-24(30)22-23(25(21)31)27(5)17(12-26(22,4)32-27)16-7-8-18(28)14(3)11-16/h6-12,22-23,31H,1H2,2-5H3
BCSHOOGKVDUZAH-UHFFFAOYSA-N
CC1=CC(C=C)=C(C2=C(O)C3C(C2=O)C2(C)OC3(C)C(=C2)C2=CC(C)=C(Cl)C=C2)C(I)=C1
C27H24ClIO3
CC1=CC(C=C)=C(C2=C(O)C3C(C2=O)C2(C)OC3(C)C(=C2)C2=CC(C)=C(Cl)C=C2)C(I)=C1
null
8-(4-chloro-3-methylphenyl)-4-(2-ethenyl-6-iodo-4-methylphenyl)-5-hydroxy-1,7-dimethyl-10-oxatricyclo[5.2.1.0²,⁶]deca-4,8-dien-3-one
null
null
null
InChI=1S/C15H24NO3.BrH/c1-19-15(18)14-9-8-11-16(13-14)10-6-4-2-3-5-7-12-17;/h8-9,11,13,17H,2-7,10,12H2,1H3;1H/q+1;/p-1
BCSIXZKOZZUPTG-UHFFFAOYSA-M
COC(=O)C1=C[N+](=CC=C1)CCCCCCCCO.[Br-]
C15H24BrNO3
COC(=O)C1=C[N+](=CC=C1)CCCCCCCCO.[Br-]
methyl 1-(8-hydroxyoctyl)pyridin-1-ium-3-carboxylate bromide
1-(8-hydroxyoctyl)-3-(methoxycarbonyl)pyridin-1-ium bromide
{"alternativeParents":["CHEMONTID:0001764","CHEMONTID:0003890","CHEMONTID:0003416","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0002460","CHEMONTID:0000286","CHEMONTID:0003940","CHEMONTID:0003930","CHEMONTID:0004150","CHEMONTID:0003609"],"directParent":"CHEMONTID:0002414","intermediateNodes":[],"kingdom":"CHEMONT...
{"ep":1,"us":1,"wo":2}
null
InChI=1S/C28H31F2N7O3/c1-5-34-16-20(27(39)40)25(38)19-14-21(30)23(15-22(19)34)35-10-12-36(13-11-35)24(17-6-8-18(29)9-7-17)26-31-32-33-37(26)28(2,3)4/h6-9,14-16,24H,5,10-13H2,1-4H3,(H,39,40)
BCSLMKHQCLHWQL-UHFFFAOYSA-N
CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)C(C4=CC=C(C=C4)F)C5=NN=NN5C(C)(C)C)F)C(=O)O
C28H31F2N7O3
CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)C(C4=CC=C(C=C4)F)C5=NN=NN5C(C)(C)C)F)C(=O)O
7-[4-[(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
7-{4-[(1-tert-butyl-1H-1,2,3,4-tetrazol-5-yl)(4-fluorophenyl)methyl]piperazin-1-yl}-1-ethyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
{"alternativeParents":["CHEMONTID:0001144","CHEMONTID:0003359","CHEMONTID:0004403","CHEMONTID:0001716","CHEMONTID:0000053","CHEMONTID:0001715","CHEMONTID:0002414","CHEMONTID:0003901","CHEMONTID:0003899","CHEMONTID:0003357","CHEMONTID:0001100","CHEMONTID:0001031","CHEMONTID:0004144","CHEMONTID:0003890","CHEMONTID:000011...
null
null
InChI=1S/3C18H15P.C10H10N2.2Cu.2N3/c3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-4-10(5-3-1)8-12-7-6-11-9-12;;;2*1-3-2/h3*1-15H;1-7,9H,8H2;;;;/q;;;;2*+1;2*-1
BCSLRWZCICEBEH-UHFFFAOYSA-N
[N-]=[N+]=[N-]1[Cu+]([N]2=CN(CC3=CC=CC=C3)C=C2)([N-](=[N+]=[N-])[Cu+]1([P](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)[P](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)[P](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
C64H55Cu2N8P3
null
null
null
null
null
null
InChI=1S/C23H20N2O5S/c1-15-3-6-17(7-4-15)31(27,28)25-10-9-18-19(14-24(2)23(26)22(18)25)16-5-8-20-21(13-16)30-12-11-29-20/h3-10,13-14H,11-12H2,1-2H3
BCSMMRVMWQPVNV-UHFFFAOYSA-N
CN1C=C(C2=C(N(C=C2)[S](=O)(=O)C2=CC=C(C)C=C2)C1=O)C1=CC=C2OCCOC2=C1
C23H20N2O5S
CN1C=C(C2=C(N(C=C2)S(=O)(=O)C2=CC=C(C)C=C2)C1=O)C1=CC=C2OCCOC2=C1
null
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-1-(4-methylbenzenesulfonyl)-1H,6H,7H-pyrrolo[2,3-c]pyridin-7-one
null
null
null
InChI=1S/C8H16B10IO2.C8H20N/c1-21-8(20)9-10-11(9)13(9)12(9,10)15(10)14(10,11)16(11,13)17(12,13,15)18(14,15,16)19-7-5-3-2-4-6-7;1-5-9(6-2,7-3)8-4/h2-6,10-17H,1H3;5-8H2,1-4H3/q;+1
BCSNNGDONVYEQS-UHFFFAOYSA-N
CC[N+](CC)(CC)CC.COC(=O)[B]123[BH]456[BH]789[B]%10%11([I]C%12=CC=CC=C%12)[BH]474[BH]%107%10[BH]8%118[BH]159[BH]278[BH]364%10
C16H36B10INO2
null
null
methyl 10-iodo-1λ⁶,2λ⁶,3λ⁶,4λ⁶,5λ⁶,6λ⁶,7λ⁵,8λ⁶,9λ⁶,10λ⁵-pentadecacyclo[4.4.0.0¹,⁵.0¹,⁹.0²,⁴.0²,⁵.0²,¹⁰.0³,⁸.0³,⁹.0³,¹⁰.0⁴,⁷.0⁴,⁸.0⁵,⁷.0⁶,⁸.0⁶,⁹]decaborane-7-carboxylate; tetraethylazanium
null
null
null
InChI=1S/C8H5N5S2/c1-5-12-13-8(14-5)15-7-6(4-9)10-2-3-11-7/h2-3H,1H3
BCSPOALMZOSSDH-UHFFFAOYSA-N
CC1=NN=C(SC2=NC=CN=C2C#N)S1
C8H5N5S2
CC1=NN=C(SC2=NC=CN=C2C#N)S1
3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazine-2-carbonitrile
3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazine-2-carbonitrile
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000067","CHEMONTID:0000093","CHEMONTID:0004144","CHEMONTID:0003260","CHEMONTID:0000362","CHEMONTID:0004139","CHEMONTID:0004150"],"substituents":["Diarylthioether","Pyrazine","Heteroaromatic compound","Thiadiazole","Azole","Azacycle","Organoheterocyclic compound"...
{"wo":2,"ep":4,"ca":3,"us":4}
null
InChI=1S/C17H24N4O3P/c1-5-23-25(22,24-6-2)21(3,4)17-9-7-15(8-10-17)19-20-16-11-13-18-14-12-16/h7-14H,5-6H2,1-4H3/q+1
BCSQJSOUKHFEFS-UHFFFAOYSA-N
CCOP(=O)([N+](C)(C)C1=CC=C(C=C1)N=NC2=CC=NC=C2)OCC
C17H24N4O3P
CCOP(=O)([N+](C)(C)C1=CC=C(C=C1)N=NC2=CC=NC=C2)OCC
diethoxyphosphoryl-dimethyl-[4-(pyridin-4-yldiazenyl)phenyl]azanium
N-(diethoxyphosphoryl)-N,N-dimethyl-4-[2-(pyridin-4-yl)diazen-1-yl]anilinium
null
null
null
InChI=1S/C26H21BrN2O2/c1-15-6-7-18(17-8-10-19(27)11-9-17)12-21(15)25-24(30)13-22(26(25)31)16(2)23-5-3-4-20(14-28)29-23/h3-12,16,22,25H,13H2,1-2H3
BCSSJYPHCBSESS-UHFFFAOYSA-N
CC(C1CC(=O)C(C1=O)C1=CC(=CC=C1C)C1=CC=C(Br)C=C1)C1=CC=CC(=N1)C#N
C26H21BrN2O2
null
null
6-[1-(3-{4'-bromo-4-methyl-[1,1'-biphenyl]-3-yl}-2,4-dioxocyclopentyl)ethyl]pyridine-2-carbonitrile
null
null
null
InChI=1S/C23H19Cl2F3N2O3/c24-16-10-11-17-19(18(16)25)30(21(32)33-13-15-5-2-1-3-6-15)22(20(31)29-17,23(26,27)28)12-4-7-14-8-9-14/h1-7,10-11,14H,8-9,12-13H2,(H,29,31)/b7-4+
BCSWXEBDTPBIOU-QPJJXVBHSA-N
FC(F)(F)C1(C\C=C\C2CC2)N(C(=O)OCC2=CC=CC=C2)C2=C(Cl)C(Cl)=CC=C2NC1=O
C23H19Cl2F3N2O3
FC(F)(F)C1(CC=CC2CC2)N(C(=O)OCC2=CC=CC=C2)C2=C(Cl)C(Cl)=CC=C2NC1=O
null
benzyl 7,8-dichloro-2-[(2E)-3-cyclopropylprop-2-en-1-yl]-3-oxo-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinoxaline-1-carboxylate
null
null
null
InChI=1S/C19H18N4O4/c1-3-19(2)11-10-16(14-6-4-5-7-15(14)19)20-21-17-9-8-13(22(24)25)12-18(17)23(26)27/h4-12,21H,3H2,1-2H3
BCTAXQXUIZZVAI-UHFFFAOYSA-N
CCC1(C)C=CC(=NNC2=C(C=C(C=C2)[N](=O)=O)[N](=O)=O)C2=CC=CC=C12
C19H18N4O4
CCC1(C)C=CC(=NNC2=C(C=C(C=C2)N(=O)=O)N(=O)=O)C2=CC=CC=C12
null
1-(2,4-dinitrophenyl)-2-(4-ethyl-4-methyl-1,4-dihydronaphthalen-1-ylidene)hydrazine
null
null
null
InChI=1S/C20H17N3OS3/c1-24-12-8-9-21-16(10-12)20-22-15-5-4-13(25-2)11-14(15)19(23-20)17-6-7-18(26-3)27-17/h4-11H,1-3H3
BCTHDFJMQQRTQM-UHFFFAOYSA-N
COC1=CC=NC(=C1)C1=NC2=C(C=C(SC)C=C2)C(=N1)C1=CC=C(SC)S1
C20H17N3OS3
null
null
2-(4-methoxypyridin-2-yl)-6-(methylsulfanyl)-4-[5-(methylsulfanyl)thiophen-2-yl]quinazoline
null
null
null
InChI=1S/C15H17ClN2O4S/c1-8-3-2-4-9(5-8)18-14(19)10-6-12(16)13(23(17,21)22)7-11(10)15(18)20/h6-9H,2-5H2,1H3,(H2,17,21,22)
BCTIZHYVBKZDNP-UHFFFAOYSA-N
CC1CCCC(C1)N1C(=O)C2=CC(Cl)=C(C=C2C1=O)[S](N)(=O)=O
C15H17ClN2O4S
null
null
6-chloro-2-(3-methylcyclohexyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-sulfonamide
null
null
null
InChI=1S/C15H22BN6.C8H13.2CO.Mo/c1-10-7-13(4)20(17-10)16(21-14(5)8-11(2)18-21)22-15(6)9-12(3)19-22;1-2-8-6-4-3-5-7-8;2*1-2;/h7-9,16H,1-6H3;3-4,6,8H,2,5,7H2,1H3;;;/q2*-1;;;+2
BCTOTIDOCNPNHI-UHFFFAOYSA-N
[Mo++]12345(C#[O])(C#[O])[CH-]6CCC(CC)[CH]1=[CH]26.[H-][B+3]([N-]1C(C)=CC(C)=[N]31)([N-]1C(C)=CC(C)=[N]41)[N-]1C(C)=CC(C)=[N]51 |c:12,19,28,37,t:22,31,40,(7.4,6.77,;9.49,6.66,;10.54,6.66,;5.31,6.88,;4.26,6.88,;6.12,7.65,;6.24,9.21,;7.62,9.87,;8.9,8.99,;9.8,9.51,;10.71,8.99,;8.79,7.43,;7.51,8.26,;7.46,,;7.46,1.05,;3.4,3...
C25H35BMoN6O2
null
null
null
null
null
null
InChI=1S/C17H24F3N3O2/c1-16(2,18)9-25-15(24)21-14-12(10-5-4-6-10)13(22-23(14)3)11-7-17(19,20)8-11/h10-11H,4-9H2,1-3H3,(H,21,24)
BCTRMWPTTRVDDP-UHFFFAOYSA-N
CC(C)(COC(=O)NC1=C(C(=NN1C)C2CC(C2)(F)F)C3CCC3)F
C17H24F3N3O2
CC(C)(COC(=O)NC1=C(C(=NN1C)C2CC(C2)(F)F)C3CCC3)F
(2-fluoro-2-methylpropyl) N-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]carbamate
2-fluoro-2-methylpropyl N-[4-cyclobutyl-3-(3,3-difluorocyclobutyl)-1-methyl-1H-pyrazol-5-yl]carbamate
null
null
null
InChI=1S/C19H14ClFIN5O2/c1-26-19(28)27(25-24-26)16-7-6-15(21)18(22)13(16)10-29-17-8-11(9-23-17)12-4-2-3-5-14(12)20/h2-9,23H,10H2,1H3
BCTRPZXEILATNP-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=CC(=CN2)C2=C(Cl)C=CC=C2)C(I)=C(F)C=C1
C19H14ClFIN5O2
null
null
1-[2-({[4-(2-chlorophenyl)-1H-pyrrol-2-yl]oxy}methyl)-4-fluoro-3-iodophenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C25H25F5N4O5S/c1-3-40(37,38)23-20(31-18-10-8-16(12-33(18)23)32(2)21(35)14-4-5-14)17-9-11-19(34(22(17)36)15-6-7-15)39-13-24(26,27)25(28,29)30/h8-12,14-15H,3-7,13H2,1-2H3
BCTTYEKHJMDQBX-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=CC(=CN12)N(C)C(=O)C1CC1)C1=CC=C(OCC(F)(F)C(F)(F)F)N(C2CC2)C1=O
C25H25F5N4O5S
null
null
N-{2-[1-cyclopropyl-2-oxo-6-(2,2,3,3,3-pentafluoropropoxy)-1,2-dihydropyridin-3-yl]-3-(ethanesulfonyl)imidazo[1,2-a]pyridin-6-yl}-N-methylcyclopropanecarboxamide
null
null
null
InChI=1S/C16H17BrO2S/c1-3-9-20(18,19)15-8-7-12(2)16(11-15)13-5-4-6-14(17)10-13/h4-8,10-11H,3,9H2,1-2H3
BCTWPPBTBNPVCY-UHFFFAOYSA-N
CCC[S](=O)(=O)C1=CC=C(C)C(=C1)C1=CC(Br)=CC=C1
C16H17BrO2S
null
null
3'-bromo-2-methyl-5-(propane-1-sulfonyl)-1,1'-biphenyl
null
null
null
InChI=1S/C16H6BrClF7N/c1-2-8-6-26-7-11(17)13(8)14(19,20)10-4-3-9(5-12(10)18)15(21,22)16(23,24)25/h1,3-7H
BCTZTHISQGWTTJ-UHFFFAOYSA-N
FC(F)(F)C(F)(F)C1=CC(Cl)=C(C=C1)C(F)(F)C1=C(Br)C=NC=C1C#C
C16H6BrClF7N
null
null
3-bromo-4-{[2-chloro-4-(1,1,2,2,2-pentafluoroethyl)phenyl]difluoromethyl}-5-ethynylpyridine
null
null
null
InChI=1S/C23H29NO4S/c25-29(26,20-11-5-2-6-12-20)21-15-23(16-21,18-28-22-13-7-8-14-27-22)24-17-19-9-3-1-4-10-19/h1-6,9-12,21-22,24H,7-8,13-18H2/t21-,22?,23+
BCTZWMZBMWULEJ-HTBHXEEZSA-N
O=[S](=O)([C@H]1C[C@](COC2CCCCO2)(C1)NCC1=CC=CC=C1)C1=CC=CC=C1
C23H29NO4S
O=S(=O)(C1CC(COC2CCCCO2)(C1)NCC1=CC=CC=C1)C1=CC=CC=C1
null
(1s,3s)-3-(benzenesulfonyl)-N-benzyl-1-[(oxan-2-yloxy)methyl]cyclobutan-1-amine
null
null
null
InChI=1S/C38H36N2O10/c1-25-11-9-10-16-30(25)34(42)49-33-32(41)31(24-47-22-27-12-5-3-6-13-27)50-38(33)35(43)39(21-26-17-19-29(46-2)20-18-26)36(44)40(38)37(45)48-23-28-14-7-4-8-15-28/h3-20,31-33,41H,21-24H2,1-2H3/t31-,32-,33-,38+/m1/s1
BCUCOCXNZZKFBW-KNDYHDFPSA-N
COC1=CC=C(CN2C(=O)N(C(=O)OCC3=CC=CC=C3)[C@@]3(O[C@H](COCC4=CC=CC=C4)[C@@H](O)[C@H]3OC(=O)C3=C(C)C=CC=C3)C2=O)C=C1
C38H36N2O10
COC1=CC=C(CN2C(=O)N(C(=O)OCC3=CC=CC=C3)C3(OC(COCC4=CC=CC=C4)C(O)C3OC(=O)C3=C(C)C=CC=C3)C2=O)C=C1
null
benzyl (5S,7R,8R,9R)-7-[(benzyloxy)methyl]-8-hydroxy-3-[(4-methoxyphenyl)methyl]-9-(2-methylbenzoyloxy)-2,4-dioxo-6-oxa-1,3-diazaspiro[4.4]nonane-1-carboxylate
null
null
null
InChI=1S/C29H22Cl2F4N4O6S2/c1-3-47-27(46)26(44-25(40)20(32)11-15-7-5-4-6-8-15)45-28(41)36-23-21(16-9-14(2)10-16)24(39(42)43)37-38(23)22-18(30)12-17(13-19(22)31)29(33,34)35/h4-8,11-13,16,26H,2-3,9-10H2,1H3,(H,36,41)
BCUGCGGBYUEXSI-UHFFFAOYSA-N
CCSC(=S)C(OC(=O)NC1=C(C2CC(=C)C2)C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)[N](=O)=O)OC(=O)C(F)=CC1=CC=CC=C1
C29H22Cl2F4N4O6S2
null
null
1-[({1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(3-methylidenecyclobutyl)-3-nitro-1H-pyrazol-5-yl}carbamoyl)oxy]-2-(ethylsulfanyl)-2-sulfanylideneethyl 2-fluoro-3-phenylprop-2-enoate
null
null
null
InChI=1S/C9H9Cl3N2OS2/c1-14(2)4(16)3-13-9(15)7-5(10)6(11)8(12)17-7/h3H2,1-2H3,(H,13,15)
BCUGSAQIADXMDL-UHFFFAOYSA-N
CN(C)C(=S)CNC(=O)C1=C(Cl)C(Cl)=C(Cl)S1
C9H9Cl3N2OS2
null
null
3,4,5-trichloro-N-[(dimethylcarbamothioyl)methyl]thiophene-2-carboxamide
null
null
null
InChI=1S/C60H105N15O17S/c1-16-30(9)45(72-50(81)34(13)65-55(86)44(29(7)8)71-54(85)43(63)28(5)6)56(87)66-33(12)49(80)69-38(26-42(62)78)59(90)75-23-18-19-40(75)53(84)74-47(35(14)76)58(89)73-46(31(10)17-2)57(88)68-37(22-24-93-15)51(82)64-32(11)48(79)67-36(20-21-41(61)77)52(83)70-39(60(91)92)25-27(3)4/h27-40,43-47,76H,16-26...
BCUKXUVMDCFDKU-BYWWBQFYSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(O)=O
C60H105N15O17S
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S,3R)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-3-methylbutanamido]propanamido]-3-methylpentanamido]propanamido]-3-carbamoylpropanoyl]pyrrolidin-2-yl]formamido}-3-hydroxybutanamido]-3-methylpentanamido]-4-(methylsulfanyl)butanami...
null
null
null
InChI=1S/C21H23ClF4N6OSi/c1-30-18(23)16(17(28-30)21(24,25)26)19(33)31(13-7-8-13)10-12-5-6-14(9-15(12)34(2,3)4)32-11-27-20(22)29-32/h5-6,9,11,13H,7-8,10H2,1-4H3
BCUNRGRVNSIAHP-UHFFFAOYSA-N
CN1N=C(C(C(=O)N(CC2=C(C=C(C=C2)N2C=NC(Cl)=N2)[Si](C)(C)C)C2CC2)=C1F)C(F)(F)F
C21H23ClF4N6OSi
null
null
N-{[4-(3-chloro-1H-1,2,4-triazol-1-yl)-2-(trimethylsilyl)phenyl]methyl}-N-cyclopropyl-5-fluoro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C28H39NO4Si/c1-22-18-29(26(30)33-27(2,3)4)19-23(31-20-22)21-32-34(28(5,6)7,24-14-10-8-11-15-24)25-16-12-9-13-17-25/h8-17,23H,1,18-21H2,2-7H3
BCUOLAWGTGEPOU-UHFFFAOYSA-N
CC(C)(C)OC(=O)N1CC(OCC(=C)C1)CO[Si](C2=CC=CC=C2)(C3=CC=CC=C3)C(C)(C)C
C28H39NO4Si
CC(C)(C)OC(=O)N1CC(OCC(=C)C1)CO[Si](C2=CC=CC=C2)(C3=CC=CC=C3)C(C)(C)C
tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methylidene-1,4-oxazepane-4-carboxylate
tert-butyl 2-{[(tert-butyldiphenylsilyl)oxy]methyl}-6-methylidene-1,4-oxazepane-4-carboxylate
null
null
null
InChI=1S/C16H14ClFN2O6S/c1-26-16(21)13(8-10-2-5-12(18)6-3-10)19-27(24,25)15-7-4-11(17)9-14(15)20(22)23/h2-7,9,13,19H,8H2,1H3
BCUOLXCTUSHECY-UHFFFAOYSA-N
COC(=O)C(CC1=CC=C(F)C=C1)N[S](=O)(=O)C1=C(C=C(Cl)C=C1)[N](=O)=O
C16H14ClFN2O6S
null
null
methyl 2-(4-chloro-2-nitrobenzenesulfonamido)-3-(4-fluorophenyl)propanoate
null
null
null
InChI=1S/C55H36N4O/c1-5-15-37(16-6-1)41-21-13-24-45(35-41)59(43-22-11-4-12-23-43)44-30-27-38(28-31-44)42-29-33-50-49(36-42)47-26-14-25-46-48(32-34-51(60-50)52(46)47)55-57-53(39-17-7-2-8-18-39)56-54(58-55)40-19-9-3-10-20-40/h1-36H
BCUPUFHGFUZWFW-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=CC(=CC=C2)N(C3=CC=CC=C3)C4=CC=C(C=C4)C5=CC6=C(C=C5)OC7=C8C6=CC=CC8=C(C=C7)C9=NC(=NC(=N9)C1=CC=CC=C1)C1=CC=CC=C1
C55H36N4O
C1=CC=C(C=C1)C2=CC(=CC=C2)N(C3=CC=CC=C3)C4=CC=C(C=C4)C5=CC6=C(C=C5)OC7=C8C6=CC=CC8=C(C=C7)C9=NC(=NC(=N9)C1=CC=CC=C1)C1=CC=CC=C1
N-[4-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-4-yl]phenyl]-N,3-diphenylaniline
N-{4-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-oxatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,9,11,13,15-octaen-4-yl]phenyl}-N-phenyl-[1,1'-biphenyl]-3-amine
null
null
null
InChI=1S/2C18H17N2.C13H23O2.Ir/c2*1-3-13-6-5-7-17-16(13)10-11-19-18(17)14-8-9-15(4-2)20-12-14;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h2*5-7,9-12H,3-4H2,1-2H3;9-11H,5-8H2,1-4H3;/q3*-1;+3
BCUQBXJPBJEATJ-UHFFFAOYSA-N
CCC(CC)C1=[O][Ir+3]234([O]=C([CH-]1)C(CC)CC)[C-]1=CC(CC)=NC=C1C1=C5C=CC=C(CC)C5=CC=[N]21.CCC1=NC=C(C2=C5C=CC=C(CC)C5=CC=[N]32)[C-]4=C1
C49H57IrN4O2
null
null
null
null
null
null
InChI=1S/C16H13F6N3O2/c17-15(18,19)8-25-11-3-1-2-6-24(11)13(26)12(14(25)27)9-4-5-23-10(7-9)16(20,21)22/h4-5,7H,1-3,6,8H2
BCUSVZJZAVVASG-UHFFFAOYSA-N
FC(F)(F)C[N+]1=C2CCCCN2C(=O)[C-](C2=CC=NC(=C2)C(F)(F)F)C1=O
C16H13F6N3O2
null
null
2,4-dioxo-1-(2,2,2-trifluoroethyl)-3-[2-(trifluoromethyl)pyridin-4-yl]-2H,3H,4H,6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-1-ium-3-ide
null
null
null
InChI=1S/C24H27F4N5O3S/c1-3-17(20-15(25)5-4-6-16(20)26)33-8-7-18-21(23(33)35)29-24(37-18)32-11-9-31(10-12-32)19(34)13-36-30-14(2)22(27)28/h4-6,17,22H,3,7-13H2,1-2H3
BCUVDXVHRVGCSK-UHFFFAOYSA-N
CCC(N1CCC2=C(N=C(S2)N2CCN(CC2)C(=O)CON=C(C)C(F)F)C1=O)C1=C(F)C=CC=C1F
C24H27F4N5O3S
null
null
5-[1-(2,6-difluorophenyl)propyl]-2-[4-(2-{[(1,1-difluoropropan-2-ylidene)amino]oxy}acetyl)piperazin-1-yl]-4H,5H,6H,7H-[1,3]thiazolo[4,5-c]pyridin-4-one
null
null
null
InChI=1S/C10H12N2O5/c1-4-2-12(10(15)11-8(4)14)9-7-6(13)5(17-9)3-16-7/h2,5-7,9,13H,3H2,1H3,(H,11,14,15)/t5-,6-,7+,9-/m1/s1
BCUVWGJGILTRJT-JAGXHNFQSA-N
[H][C@@]12CO[C@@]([H])([C@@H]1O)[C@@H](O2)N1C=C(C)C(=O)NC1=O
C10H12N2O5
[H]C12COC([H])(C1O)C(O2)N1C=C(C)C(=O)NC1=O
null
1-[(1R,3R,4S,7R)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
null
null
null
InChI=1S/C27H29ClN4O3/c1-7-9-19-14-23(28)26(35-19)21-12-18(5)25(13-17(21)4)34-15-22-20(16(2)3)10-8-11-24(22)32-27(33)31(6)29-30-32/h8,10-14H,2,7,9,15H2,1,3-6H3
BCUYYOGWGRAVKB-UHFFFAOYSA-N
CCCC1=CC(Cl)=C(O1)C1=CC(C)=C(OCC2=C(C=CC=C2C(C)=C)N2N=NN(C)C2=O)C=C1C
C27H29ClN4O3
null
null
1-(2-{[4-(3-chloro-5-propylfuran-2-yl)-2,5-dimethylphenoxy]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/C18H14FNO2/c1-14(22)20(13-15-6-3-2-4-7-15)18-10-9-17(19)12-16(18)8-5-11-21/h2-4,6-7,9-12H,13H2,1H3
BCVFAJLSSDRXFY-UHFFFAOYSA-N
CC(=O)N(CC1=CC=CC=C1)C1=C(C=C(F)C=C1)C#CC=O
C18H14FNO2
null
null
N-benzyl-N-[4-fluoro-2-(3-oxoprop-1-yn-1-yl)phenyl]acetamide
null
null
null
InChI=1S/C17H15N5O4/c1-4-10-5-7-11(8-6-10)22-15(24)13(19-21(3)17(22)26)12-9-18-20(2)16(25)14(12)23/h4-9,12H,1H2,2-3H3
BCVFZUMCZVYRIC-UHFFFAOYSA-N
CN1C(=O)C(=O)C(C=N1)C2=NN(C(=O)N(C2=O)C3=CC=C(C=C3)C=C)C
C17H15N5O4
CN1C(=O)C(=O)C(C=N1)C2=NN(C(=O)N(C2=O)C3=CC=C(C=C3)C=C)C
4-(4-ethenylphenyl)-2-methyl-6-(1-methyl-5,6-dioxo-4H-pyridazin-4-yl)-1,2,4-triazine-3,5-dione
4-(4-ethenylphenyl)-2-methyl-6-(1-methyl-5,6-dioxo-1,4,5,6-tetrahydropyridazin-4-yl)-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione
null
{"wo":1}
null
InChI=1S/C36H42N2O4/c1-6-26-12-11-13-27(7-2)33(26)34-35(42-22-24(3)4)31-21-37(32(39)23-41-29-14-9-8-10-15-29)30(20-38(31)36(34)40)28-18-16-25(5)17-19-28/h8-19,24,30-31H,6-7,20-23H2,1-5H3
BCVJGUBTHJICTF-UHFFFAOYSA-N
CCC1=CC=CC(CC)=C1C1=C(OCC(C)C)C2CN(C(CN2C1=O)C1=CC=C(C)C=C1)C(=O)COC1=CC=CC=C1
C36H42N2O4
null
null
7-(2,6-diethylphenyl)-3-(4-methylphenyl)-8-(2-methylpropoxy)-2-(2-phenoxyacetyl)-1H,2H,3H,4H,6H,8aH-pyrrolo[1,2-a]pyrazin-6-one
null
null
null
InChI=1S/C28H27Br2Cl2NO5/c1-33(28(34)38-19-20-7-3-2-4-8-20)21-9-11-22(12-10-21)35-14-5-6-15-37-27-24(31)17-23(18-25(27)32)36-16-13-26(29)30/h2-4,7-13,17-18H,5-6,14-16,19H2,1H3
BCVKRDOTPZWZEE-UHFFFAOYSA-N
CN(C(=O)OCC1=CC=CC=C1)C1=CC=C(OCCCCOC2=C(Cl)C=C(OCC=C(Br)Br)C=C2Cl)C=C1
C28H27Br2Cl2NO5
null
null
benzyl N-[4-(4-{2,6-dichloro-4-[(3,3-dibromoprop-2-en-1-yl)oxy]phenoxy}butoxy)phenyl]-N-methylcarbamate
null
null
null
InChI=1S/C12H9ClFNO2/c13-12-7-11(5-6-15(12)16)17-8-9-1-3-10(14)4-2-9/h1-7H,8H2
BCVMWYFRCXQQMX-UHFFFAOYSA-N
FC1=CC=C(COC2=CC=[N](=O)C(Cl)=C2)C=C1
C12H9ClFNO2
null
null
2-chloro-4-[(4-fluorophenyl)methoxy]-1λ⁵-pyridin-1-one
null
null
null
InChI=1S/C24H20FN3O3/c1-4-16-5-8-18(9-6-16)28-23(17-7-10-21(25)14(2)11-17)26-12-20(24(28)30)22(29)19-13-27-31-15(19)3/h5-13H,4H2,1-3H3
BCVOKANWGOVINY-UHFFFAOYSA-N
CCC1=CC=C(C=C1)N1C(=O)C(=CN=C1C1=CC(C)=C(F)C=C1)C(=O)C1=C(C)ON=C1
C24H20FN3O3
null
null
3-(4-ethylphenyl)-2-(4-fluoro-3-methylphenyl)-5-(5-methyl-1,2-oxazole-4-carbonyl)-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C18H30N4O6/c1-17(2,3)27-15(23)11-20(12-16(24)28-18(4,5)6)8-7-9-21-13-19-10-14(21)22(25)26/h10,13H,7-9,11-12H2,1-6H3
BCVOLEYOUOYWEC-UHFFFAOYSA-N
CC(C)(C)OC(=O)CN(CCCN1C=NC=C1[N+](=O)[O-])CC(=O)OC(C)(C)C
C18H30N4O6
CC(C)(C)OC(=O)CN(CCCN1C=NC=C1[N+](=O)[O-])CC(=O)OC(C)(C)C
tert-butyl 2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[3-(5-nitroimidazol-1-yl)propyl]amino]acetate
tert-butyl 2-{[2-(tert-butoxy)-2-oxoethyl][3-(5-nitro-1H-imidazol-1-yl)propyl]amino}acetate
{"alternativeParents":["CHEMONTID:0001227","CHEMONTID:0004612","CHEMONTID:0000242","CHEMONTID:0000346","CHEMONTID:0002311","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0001238","CHEMONTID:0001508","CHEMONTID:0003633","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0003865","CHEMONTID:0004150","CHEMONTID:000183...
null
null
InChI=1S/C27H26N10O3/c1-15(2)30-11-17-6-3-4-9-20(17)24-31-12-18(13-32-24)34-25(39)22-21(23(28)38)33-14-37(22)19-8-5-7-16(10-19)26-35-36-27(29)40-26/h3-10,12-15,30H,11H2,1-2H3,(H2,28,38)(H2,29,36)(H,34,39)
BCVRKMGINXPGKF-UHFFFAOYSA-N
CC(C)NCC1=C(C=CC=C1)C1=NC=C(NC(=O)C2=C(N=CN2C2=CC(=CC=C2)C2=NN=C(N)O2)C(N)=O)C=N1
C27H26N10O3
null
null
1-[3-(5-amino-1,3,4-oxadiazol-2-yl)phenyl]-N5-[2-(2-{[(propan-2-yl)amino]methyl}phenyl)pyrimidin-5-yl]-1H-imidazole-4,5-dicarboxamide
null
null
null
InChI=1S/C23H30N2O7/c1-23(2,3)32-22(29)25-12-8-11-15(25)19(26)24-18-16(20(27)30-4)17(18)21(28)31-13-14-9-6-5-7-10-14/h5-7,9-10,15-18H,8,11-13H2,1-4H3,(H,24,26)/t15-,16+,17+,18-/m0/s1
BCVVDOZFOSJYSW-MLHJIOFPSA-N
COC(=O)[C@H]1[C@H](NC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)[C@@H]1C(=O)OCC1=CC=CC=C1
C23H30N2O7
COC(=O)C1C(NC(=O)C2CCCN2C(=O)OC(C)(C)C)C1C(=O)OCC1=CC=CC=C1
null
1-benzyl 2-methyl (1R,2R,3S)-3-[(2S)-1-[(tert-butoxy)carbonyl]pyrrolidine-2-amido]cyclopropane-1,2-dicarboxylate
null
null
null
InChI=1S/C21H15ClN4O5/c1-3-6-31-20(27)9-16(13-4-5-18(22)14(7-13)10-23)17(11-24)15-8-19(26(28)29)21(30-2)25-12-15/h1,4-5,7-8,12,16-17H,6,9H2,2H3/t16-,17-/m1/s1
BCVXUMHXKBFSFT-RXQGYGPJSA-N
COC1=NC=C(C=C1[N](=O)=O)[C@@H](C#N)[C@H](CC(=O)OCC#C)C1=CC(C#N)=C(Cl)C=C1
C21H15ClN4O5
COC1=NC=C(C=C1N(=O)=O)C(C#N)C(CC(=O)OCC#C)C1=CC(C#N)=C(Cl)C=C1
null
prop-2-yn-1-yl (3S,4S)-3-(4-chloro-3-cyanophenyl)-4-cyano-4-(6-methoxy-5-nitropyridin-3-yl)butanoate
null
null
null
InChI=1S/C15H12F4N4O2S/c1-7-4-5-23(12(7)24)14(26)20-10-3-2-8(6-9(10)16)11-21-13(25-22-11)15(17,18)19/h2-3,6-7H,4-5H2,1H3,(H,20,26)
BCVZQLJQLYINSR-UHFFFAOYSA-N
CC1CCN(C(=S)NC2=C(F)C=C(C=C2)C2=NOC(=N2)C(F)(F)F)C1=O
C15H12F4N4O2S
null
null
N-{2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl}-3-methyl-2-oxopyrrolidine-1-carbothioamide
null
null
null
InChI=1S/C22H23FO4/c23-17-11-16(22(21(25)26)8-4-5-9-22)12-18-19(17)20(24)15(13-27-18)10-14-6-2-1-3-7-14/h1-3,6-7,11-12,15,20,24H,4-5,8-10,13H2,(H,25,26)/t15-,20-/m1/s1
BCWBYEMAKQDTPZ-FOIQADDNSA-N
O[C@@H]1[C@H](CC2=CC=CC=C2)COC2=CC(=CC(F)=C12)C1(CCCC1)C(O)=O
C22H23FO4
OC1C(CC2=CC=CC=C2)COC2=CC(=CC(F)=C12)C1(CCCC1)C(O)=O
null
1-[(3R,4R)-3-benzyl-5-fluoro-4-hydroxy-3,4-dihydro-2H-1-benzopyran-7-yl]cyclopentane-1-carboxylic acid
null
null
null
InChI=1S/C45H66N10O17/c1-22(49-39(65)29(47)21-56)38(64)52-32(18-25-7-11-27(59)12-8-25)42(68)54-36(23(2)57)43(69)48-20-34(61)50-31(15-16-35(62)63)40(66)51-30(6-4-5-17-46)41(67)55-37(24(3)58)44(70)53-33(45(71)72)19-26-9-13-28(60)14-10-26/h7-14,22-24,29-33,36-37,56-60H,4-6,15-21,46-47H2,1-3H3,(H,48,69)(H,49,65)(H,50,61)(H...
BCWIYKQBPVHBTN-JEPQRYINSA-N
C[C@@H](O)[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](C)NC(=O)[C@@H](N)CO)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O
C45H66N10O17
null
null
(4S)-4-{[(1S)-5-amino-1-{[(1S,2R)-1-{[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-hydroxypropyl]carbamoyl}pentyl]carbamoyl}-4-{2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]propanamido]-3-(4-hydroxyphenyl)propanamido]-3-hydroxybutanamido]acetamido}butanoic acid
null
null
null
InChI=1S/C15H9BrF4N4O2S/c1-23-14(15(18,19)20)10(16)11(22-23)9-5(17)2-6-13-12(9)21-7(25)3-24(13)8(26)4-27-6/h2H,3-4H2,1H3,(H,21,25)
BCWIYMZBBMKTAH-UHFFFAOYSA-N
CN1N=C(C(Br)=C1C(F)(F)F)C1=C2NC(=O)CN3C(=O)CSC(C=C1F)=C23
C15H9BrF4N4O2S
null
null
8-[4-bromo-1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]-7-fluoro-4-thia-1,10-diazatricyclo[7.3.1.0⁵,¹³]trideca-5(13),6,8-triene-2,11-dione
null
null
null
InChI=1S/C36H54N4O9/c1-22(2)30(34(45)46)37-19-20-48-29-16-12-10-13-25(29)18-17-23(3)38-32(43)27(21-26-14-9-11-15-28(26)42)39-33(44)31(24(4)41)40(8)35(47)49-36(5,6)7/h9-16,22-24,27,30-31,37,41-42H,17-21H2,1-8H3,(H,38,43)(H,39,44)(H,45,46)/t23-,24-,27?,30+,31+/m1/s1
BCWJGPIWKCWFDH-BIIXJVTFSA-N
CC(C)[C@H](NCCOC1=C(CC[C@@H](C)NC(=O)C(CC2=C(O)C=CC=C2)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)OC(C)(C)C)C=CC=C1)C(O)=O
C36H54N4O9
null
null
(2S)-2-[(2-{2-[(3R)-3-{2-[(2S,3R)-2-{[(tert-butoxy)carbonyl](methyl)amino}-3-hydroxybutanamido]-3-(2-hydroxyphenyl)propanamido}butyl]phenoxy}ethyl)amino]-3-methylbutanoic acid
null
null
null
InChI=1S/C8H11NO8/c10-5(11)2-9(3-6(12)13)1-4(7(14)15)8(16)17/h4H,1-3H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)
BCWLPYFTDJHNSR-UHFFFAOYSA-N
C(C(C(=O)O)C(=O)O)N(CC(=O)O)CC(=O)O
C8H11NO8
C(C(C(=O)O)C(=O)O)N(CC(=O)O)CC(=O)O
2-[[bis(carboxymethyl)amino]methyl]propanedioic acid
2-{[bis(carboxymethyl)amino]methyl}propanedioic acid
null
{"cn":1,"us":1}
null
InChI=1S/C18H24N2O3/c1-6-19-12-15(18(22)23-5)17(21)10-8-14-7-9-16(20(3)4)13(2)11-14/h7-12,19H,6H2,1-5H3
BCWOZNWPPAFBEY-UHFFFAOYSA-N
CCNC=C(C(=O)OC)C(=O)C=CC1=CC(C)=C(C=C1)N(C)C
C18H24N2O3
null
null
methyl 5-[4-(dimethylamino)-3-methylphenyl]-2-[(ethylamino)methylidene]-3-oxopent-4-enoate
{"alternativeParents":["CHEMONTID:0000037","CHEMONTID:0003964","CHEMONTID:0000284","CHEMONTID:0003901","CHEMONTID:0001114","CHEMONTID:0000324","CHEMONTID:0003674","CHEMONTID:0000275","CHEMONTID:0003890","CHEMONTID:0003416","CHEMONTID:0003626","CHEMONTID:0001363","CHEMONTID:0000118","CHEMONTID:0000347","CHEMONTID:000222...
{"ca":1,"gb":1,"us":2}
null
InChI=1S/C13H25BO2/c1-11(2,3)9-8-10(9)14-15-12(4,5)13(6,7)16-14/h9-10H,8H2,1-7H3/t9-,10+/m0/s1
BCWPROZYBMQDDK-NLJMKPLXSA-N
CC(C)(C)[C@H]1C[C@H]1B1OC(C)(C)C(C)(C)O1
C13H25BO2
null
null
2-[(1R,2S)-2-tert-butylcyclopropyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
null
null
null
InChI=1S/C19H19F3N2O3/c1-2-11-10-14(18(26)27)17(25)23-16(11)12-5-7-13(8-6-12)24-9-3-4-15(24)19(20,21)22/h5-8,10,15H,2-4,9H2,1H3,(H,23,25)(H,26,27)/t15-/m0/s1
BCWVBTQPWQJSEA-HNNXBMFYSA-N
CCC1=C(NC(=O)C(=C1)C(O)=O)C1=CC=C(C=C1)N1CCC[C@H]1C(F)(F)F
C19H19F3N2O3
CCC1=C(NC(=O)C(=C1)C(=O)O)C2=CC=C(C=C2)N3CCCC3C(F)(F)F
5-ethyl-2-oxo-6-[4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]phenyl]-1H-pyridine-3-carboxylic acid
5-ethyl-2-oxo-6-{4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]phenyl}-1,2-dihydropyridine-3-carboxylic acid
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002336","CHEMONTID:0002414","CHEMONTID:0001562","CHEMONTID:0000284","CHEMONTID:0003901","CHEMONTID:0001160","CHEMONTID:0003890","CHEMONTID:0000090","CHEMONTID:0004144","CHEMONTID:0004176","CHEMONTID:0000160","CHEMONTID:0001205","CHEMONTID:0004139","CHEMONTID:000...
{"jp":1,"wo":1,"ep":1,"us":1}
null