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M3Y
M3Y
表記:5-amino-N-phenyl-3-[(4-sulfamoylphenyl)amino]-1H-1,2,4-triazole-1-carboxamide
組成式:C15 H15 N7 O3 S
SMILES:c3c(ccc(Nc2nc(N)n(C(Nc1ccccc1)=O)n2)c3)S(N)(=O)=O
InChi:InChI=1S/C15H15N7O3S/c16-13-20-14(18-11-6-8-12(9-7-11)26(17,24)25)21-22(13)15(23)19-10-4-2-1-3-5-10/h1-9H,(H,19,23)(H2,17,24,25)(H3,16,18,20,21)
定義日:2019-03-21
最終更新日:2020-03-20
公開日:2020-03-25
識別子（ID）:5-amino-N-phenyl-3-[(4-sulfamoylphenyl)amino]-1H-1,2,4-triazole-1-carboxamide
M4G
M4G
表記:[4-({5-amino-3-[(4-sulfamoylphenyl)amino]-1H-1,2,4-triazole-1-carbonyl}amino)phenoxy]acetic acid
組成式:C17 H17 N7 O6 S
SMILES:O(c3ccc(NC(n1nc(nc1N)Nc2ccc(cc2)S(N)(=O)=O)=O)cc3)CC(O)=O
InChi:InChI=1S/C17H17N7O6S/c18-15-22-16(20-10-3-7-13(8-4-10)31(19,28)29)23-24(15)17(27)21-11-1-5-12(6-2-11)30-9-14(25)26/h1-8H,9H2,(H,21,27)(H,25,26)(H2,19,28,29)(H3,18,20,22,23)
定義日:2019-03-21
最終更新日:2020-03-20
公開日:2020-03-25
識別子（ID）:[4-({5-amino-3-[(4-sulfamoylphenyl)amino]-1H-1,2,4-triazole-1-carbonyl}amino)phenoxy]acetic acid
M4P
M4P
表記:[4-({5-amino-3-[(4-cyanophenyl)amino]-1H-1,2,4-triazole-1-carbonyl}amino)phenoxy]acetic acid
組成式:C18 H15 N7 O4
SMILES:OC(COc1ccc(cc1)NC(n3c(nc(Nc2ccc(C#N)cc2)n3)N)=O)=O
InChi:InChI=1S/C18H15N7O4/c19-9-11-1-3-12(4-2-11)21-17-23-16(20)25(24-17)18(28)22-13-5-7-14(8-6-13)29-10-15(26)27/h1-8H,10H2,(H,22,28)(H,26,27)(H3,20,21,23,24)
定義日:2019-03-22
最終更新日:2020-03-20
公開日:2020-03-25
識別子（ID）:[4-({5-amino-3-[(4-cyanophenyl)amino]-1H-1,2,4-triazole-1-carbonyl}amino)phenoxy]acetic acid
M57
M57
表記:2-[4-({5-amino-3-[(4-sulfamoylphenyl)amino]-1H-1,2,4-triazole-1-carbonyl}amino)phenyl]-1,3-oxazole-4-carboxylic acid
組成式:C19 H16 N8 O6 S
SMILES:OC(=O)c1nc(oc1)c2ccc(cc2)NC(n3nc(nc3N)Nc4ccc(cc4)S(N)(=O)=O)=O
InChi:InChI=1S/C19H16N8O6S/c20-17-25-18(22-11-5-7-13(8-6-11)34(21,31)32)26-27(17)19(30)23-12-3-1-10(2-4-12)15-24-14(9-33-15)16(28)29/h1-9H,(H,23,30)(H,28,29)(H2,21,31,32)(H3,20,22,25,26)
定義日:2019-03-25
最終更新日:2020-03-20
公開日:2020-03-25
識別子（ID）:2-[4-({5-amino-3-[(4-sulfamoylphenyl)amino]-1H-1,2,4-triazole-1-carbonyl}amino)phenyl]-1,3-oxazole-4-carboxylic acid
BQU
BQU
表記:3-[2-azanyl-5-[2-(phenoxymethyl)-1,3-thiazol-4-yl]phenyl]propanoic acid
組成式:C19 H18 N2 O3 S
SMILES:Nc1ccc(cc1CCC(O)=O)c2csc(COc3ccccc3)n2
InChi:InChI=1S/C19H18N2O3S/c20-16-8-6-14(10-13(16)7-9-19(22)23)17-12-25-18(21-17)11-24-15-4-2-1-3-5-15/h1-6,8,10,12H,7,9,11,20H2,(H,22,23)
定義日:2019-03-05
最終更新日:2020-03-20
公開日:2020-03-25
識別子（ID）:3-[2-azanyl-5-[2-(phenoxymethyl)-1,3-thiazol-4-yl]phenyl]propanoic acid
BS0
BS0
表記:6-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-3,4-dihydro-1H-quinolin-2-one
組成式:C19 H16 N2 O2 S
SMILES:O=C1CCc2cc(ccc2N1)c3csc(COc4ccccc4)n3
InChi:InChI=1S/C19H16N2O2S/c22-18-9-7-13-10-14(6-8-16(13)20-18)17-12-24-19(21-17)11-23-15-4-2-1-3-5-15/h1-6,8,10,12H,7,9,11H2,(H,20,22)
定義日:2019-03-05
最終更新日:2020-03-20
公開日:2020-03-25
識別子（ID）:6-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-3,4-dihydro-1~{H}-quinolin-2-one
K0B
K0B
表記:~{N}-[[4,5-bis(fluoranyl)-1~{H}-benzimidazol-2-yl]methyl]-2-morpholin-4-yl-9-naphthalen-2-yl-purin-6-amine
組成式:C27 H22 F2 N8 O
SMILES:Fc1ccc2[nH]c(CNc3nc(nc4n(cnc34)c5ccc6ccccc6c5)N7CCOCC7)nc2c1F
InChi:InChI=1S/C27H22F2N8O/c28-19-7-8-20-23(22(19)29)33-21(32-20)14-30-25-24-26(35-27(34-25)36-9-11-38-12-10-36)37(15-31-24)18-6-5-16-3-1-2-4-17(16)13-18/h1-8,13,15H,9-12,14H2,(H,32,33)(H,30,34,35)
定義日:2019-04-11
最終更新日:2020-03-20
公開日:2020-03-25
識別子（ID）:~{N}-[[4,5-bis(fluoranyl)-1~{H}-benzimidazol-2-yl]methyl]-2-morpholin-4-yl-9-naphthalen-2-yl-purin-6-amine
K0E
K0E
表記:~{N}-[[6,7-bis(fluoranyl)-1~{H}-benzimidazol-2-yl]methyl]-9-(3-fluorophenyl)-2-morpholin-4-yl-purin-6-amine
組成式:C23 H19 F3 N8 O
SMILES:Fc1cccc(c1)n2cnc3c(NCc4[nH]c5c(F)c(F)ccc5n4)nc(nc23)N6CCOCC6
InChi:InChI=1S/C23H19F3N8O/c24-13-2-1-3-14(10-13)34-12-28-20-21(31-23(32-22(20)34)33-6-8-35-9-7-33)27-11-17-29-16-5-4-15(25)18(26)19(16)30-17/h1-5,10,12H,6-9,11H2,(H,29,30)(H,27,31,32)
定義日:2019-04-11
最終更新日:2020-03-20
公開日:2020-03-25
識別子（ID）:~{N}-[[6,7-bis(fluoranyl)-1~{H}-benzimidazol-2-yl]methyl]-9-(3-fluorophenyl)-2-morpholin-4-yl-purin-6-amine
X77
X77
表記:N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-1H-imidazole-4-carboxamide
組成式:C27 H33 N5 O2
SMILES:C(=O)(N(C(c1cccnc1)C(NC2CCCCC2)=O)c3ccc(C(C)(C)C)cc3)c4cncn4
InChi:InChI=1S/C27H33N5O2/c1-27(2,3)20-11-13-22(14-12-20)32(26(34)23-17-29-18-30-23)24(19-8-7-15-28-16-19)25(33)31-21-9-5-4-6-10-21/h7-8,11-18,21,24H,4-6,9-10H2,1-3H3,(H,29,30)(H,31,33)/t24-/m1/s1
定義日:2020-03-17
最終更新日:2020-03-20
公開日:2020-03-25
識別子（ID）:N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-1H-imidazole-4-carboxamide
SZY
SZY
表記:N-(4-methylpyridin-3-yl)acetamide
組成式:C8 H10 N2 O
SMILES:c1(ccncc1NC(C)=O)C
InChi:InChI=1S/C8H10N2O/c1-6-3-4-9-5-8(6)10-7(2)11/h3-5H,1-2H3,(H,10,11)
定義日:2020-03-16
最終更新日:2020-03-20
公開日:2020-03-25
識別子（ID）:N-(4-methylpyridin-3-yl)acetamide
T0J
T0J
表記:N~1~-phenylpiperidine-1,4-dicarboxamide
組成式:C13 H17 N3 O2
SMILES:C(N1CCC(C(N)=O)CC1)(Nc2ccccc2)=O
InChi:InChI=1S/C13H17N3O2/c14-12(17)10-6-8-16(9-7-10)13(18)15-11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H2,14,17)(H,15,18)
定義日:2020-03-16
最終更新日:2020-03-20
公開日:2020-03-25
識別子（ID）:N~1~-phenylpiperidine-1,4-dicarboxamide
T0V
T0V
表記:1-(3-fluorophenyl)-N-[(furan-2-yl)methyl]methanamine
組成式:C12 H12 F N O
SMILES:c2(CNCc1cc(F)ccc1)occc2
InChi:InChI=1S/C12H12FNO/c13-11-4-1-3-10(7-11)8-14-9-12-5-2-6-15-12/h1-7,14H,8-9H2
定義日:2020-03-16
最終更新日:2020-03-20
公開日:2020-03-25
識別子（ID）:1-(3-fluorophenyl)-N-[(furan-2-yl)methyl]methanamine
T0Y
T0Y
表記:1-[(thiophen-3-yl)methyl]piperidin-4-ol
組成式:C10 H15 N O S
SMILES:C1CN(CCC1O)Cc2cscc2
InChi:InChI=1S/C10H15NOS/c12-10-1-4-11(5-2-10)7-9-3-6-13-8-9/h3,6,8,10,12H,1-2,4-5,7H2
定義日:2020-03-16
最終更新日:2020-03-20
公開日:2020-03-25
識別子（ID）:1-[(thiophen-3-yl)methyl]piperidin-4-ol
T1J
T1J
表記:2-{[(1H-benzimidazol-2-yl)amino]methyl}phenol
組成式:C14 H13 N3 O
SMILES:c3(NCc1c(O)cccc1)nc2ccccc2n3
InChi:InChI=1S/C14H13N3O/c18-13-8-4-1-5-10(13)9-15-14-16-11-6-2-3-7-12(11)17-14/h1-8,18H,9H2,(H2,15,16,17)
定義日:2020-03-16
最終更新日:2020-03-20
公開日:2020-03-25
識別子（ID）:2-{[(1H-benzimidazol-2-yl)amino]methyl}phenol
T1M
T1M
表記:(2R,3R)-1-benzyl-2-methylpiperidin-3-ol
組成式:C13 H19 N O
SMILES:c2(CN1C(C)C(CCC1)O)ccccc2
InChi:InChI=1S/C13H19NO/c1-11-13(15)8-5-9-14(11)10-12-6-3-2-4-7-12/h2-4,6-7,11,13,15H,5,8-10H2,1H3/t11-,13+/m1/s1
定義日:2020-03-16
最終更新日:2020-03-20
公開日:2020-03-25
識別子（ID）:(2R,3R)-1-benzyl-2-methylpiperidin-3-ol
T1S
T1S
表記:4-[(3-chlorophenyl)methyl]morpholine
組成式:C11 H14 Cl N O
SMILES:C1CN(CCO1)Cc2cccc(Cl)c2
InChi:InChI=1S/C11H14ClNO/c12-11-3-1-2-10(8-11)9-13-4-6-14-7-5-13/h1-3,8H,4-7,9H2
定義日:2020-03-16
最終更新日:2020-03-20
公開日:2020-03-25
識別子（ID）:4-[(3-chlorophenyl)methyl]morpholine
T54
T54
表記:(1R,2S)-2-(thiophen-3-yl)cyclopentane-1-carboxamide
組成式:C10 H13 N O S
SMILES:c1c(csc1)C2C(C(N)=O)CCC2
InChi:InChI=1S/C10H13NOS/c11-10(12)9-3-1-2-8(9)7-4-5-13-6-7/h4-6,8-9H,1-3H2,(H2,11,12)/t8-,9-/m1/s1
定義日:2020-03-16
最終更新日:2020-03-20
公開日:2020-03-25
識別子（ID）:(1R,2S)-2-(thiophen-3-yl)cyclopentane-1-carboxamide
T5D
T5D
表記:[1-(pyridin-2-yl)cyclopentyl]methanol
組成式:C11 H15 N O
SMILES:c1ccc(nc1)C2(CCCC2)CO
InChi:InChI=1S/C11H15NO/c13-9-11(6-2-3-7-11)10-5-1-4-8-12-10/h1,4-5,8,13H,2-3,6-7,9H2
定義日:2020-03-16
最終更新日:2020-03-20
公開日:2020-03-25
識別子（ID）:[1-(pyridin-2-yl)cyclopentyl]methanol
T5G
T5G
表記:4-bromobenzene-1-sulfonamide
組成式:C6 H6 Br N O2 S
SMILES:c1c(ccc(c1)Br)S(N)(=O)=O
InChi:InChI=1S/C6H6BrNO2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H2,8,9,10)
定義日:2020-03-16
最終更新日:2020-03-20
公開日:2020-03-25
識別子（ID）:4-bromobenzene-1-sulfonamide
T5V
T5V
表記:pyrimidin-5-amine
組成式:C4 H5 N3
SMILES:n1cncc(N)c1
InChi:InChI=1S/C4H5N3/c5-4-1-6-3-7-2-4/h1-3H,5H2
定義日:2020-03-16
最終更新日:2020-03-20
公開日:2020-03-25
識別子（ID）:pyrimidin-5-amine
T5Y
T5Y
表記:pyridin-2-ol
組成式:C5 H5 N O
SMILES:c1nc(O)ccc1
InChi:InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)
定義日:2020-03-16
最終更新日:2020-03-20
公開日:2020-03-25
識別子（ID）:pyridin-2-ol
T67
T67
表記:1-(4-methylpiperazin-1-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethan-1-one
組成式:C14 H18 N4 O
SMILES:N1(CCN(CC1)C(=O)Cc2cnc3ncccc23)C
InChi:InChI=1S/C14H18N4O/c1-17-5-7-18(8-6-17)13(19)9-11-10-16-14-12(11)3-2-4-15-14/h2-4,10H,5-9H2,1H3,(H,15,16)
定義日:2020-03-16
最終更新日:2020-03-20
公開日:2020-03-25
識別子（ID）:1-(4-methylpiperazin-1-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethan-1-one
T6J
T6J
表記:2-[(methylsulfonyl)methyl]-1H-benzimidazole
組成式:C9 H10 N2 O2 S
SMILES:n1c(nc2ccccc12)CS(C)(=O)=O
InChi:InChI=1S/C9H10N2O2S/c1-14(12,13)6-9-10-7-4-2-3-5-8(7)11-9/h2-5H,6H2,1H3,(H,10,11)
定義日:2020-03-16
最終更新日:2020-03-20
公開日:2020-03-25
識別子（ID）:2-[(methylsulfonyl)methyl]-1H-benzimidazole
DJ0
DJ0
表記:3-[3,5-bis(fluoranyl)-2-phenylmethoxy-phenyl]propanal
組成式:C16 H14 F2 O2
SMILES:Fc1cc(F)c(OCc2ccccc2)c(CCC=O)c1
InChi:InChI=1S/C16H14F2O2/c17-14-9-13(7-4-8-19)16(15(18)10-14)20-11-12-5-2-1-3-6-12/h1-3,5-6,8-10H,4,7,11H2
定義日:2019-07-31
最終更新日:2020-03-20
公開日:2020-03-25
識別子（ID）:3-[3,5-bis(fluoranyl)-2-phenylmethoxy-phenyl]propanal
DJC
DJC
表記:3-[4-[5-fluoranyl-2-(trifluoromethyl)phenyl]phenyl]propanal
組成式:C16 H12 F4 O
SMILES:Fc1ccc(c(c1)c2ccc(CCC=O)cc2)C(F)(F)F
InChi:InChI=1S/C16H12F4O/c17-13-7-8-15(16(18,19)20)14(10-13)12-5-3-11(4-6-12)2-1-9-21/h3-10H,1-2H2
定義日:2019-07-31
最終更新日:2020-03-20
公開日:2020-03-25
識別子（ID）:3-[4-[5-fluoranyl-2-(trifluoromethyl)phenyl]phenyl]propanal

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