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7HL
7HL
表記:2-[(benzenecarbonyl)amino]-3-[(4-chlorophenyl)methoxy]benzoic acid
組成式:C21 H16 Cl N O4
SMILES:c3c(C(Nc1c(cccc1OCc2ccc(cc2)Cl)C(=O)O)=O)cccc3
InChi:InChI=1S/C21H16ClNO4/c22-16-11-9-14(10-12-16)13-27-18-8-4-7-17(21(25)26)19(18)23-20(24)15-5-2-1-3-6-15/h1-12H,13H2,(H,23,24)(H,25,26)
定義日:2016-10-28
最終更新日:2016-11-25
公開日:2016-11-30
識別子（ID）:2-[(benzenecarbonyl)amino]-3-[(4-chlorophenyl)methoxy]benzoic acid
7HO
7HO
表記:2-{[2-(carboxymethoxy)benzene-1-carbonyl]amino}-3-[(4-chlorophenyl)methoxy]benzoic acid
組成式:C23 H18 Cl N O7
SMILES:C(Oc1c(c(ccc1)C(=O)O)NC(=O)c2ccccc2OCC(O)=O)c3ccc(cc3)Cl
InChi:InChI=1S/C23H18ClNO7/c24-15-10-8-14(9-11-15)12-31-19-7-3-5-17(23(29)30)21(19)25-22(28)16-4-1-2-6-18(16)32-13-20(26)27/h1-11H,12-13H2,(H,25,28)(H,26,27)(H,29,30)
定義日:2016-10-28
最終更新日:2016-11-25
公開日:2016-11-30
識別子（ID）:2-{[2-(carboxymethoxy)benzene-1-carbonyl]amino}-3-[(4-chlorophenyl)methoxy]benzoic acid
42K
42K
表記:4-[(2Z)-2-(7-oxidanylidene-3,6-dihydropyrrolo[3,2-e]benzotriazol-8-ylidene)hydrazinyl]benzenesulfonamide
組成式:C14 H11 N7 O3 S
SMILES:N[S](=O)(=O)c1ccc(NN=C2C(=O)Nc3ccc4[nH]nnc4c23)cc1
InChi:InChI=1S/C14H11N7O3S/c15-25(23,24)8-3-1-7(2-4-8)17-19-13-11-9(16-14(13)22)5-6-10-12(11)20-21-18-10/h1-6,17H,(H2,15,23,24)(H,16,19,22)(H,18,20,21)
定義日:2012-06-15
最終更新日:2016-11-21
識別子（ID）:4-[(2Z)-2-(7-oxidanylidene-3,6-dihydropyrrolo[3,2-e]benzotriazol-8-ylidene)hydrazinyl]benzenesulfonamide
C65
C65
表記:(2E)-N-hydroxy-3-{4-[(E)-phenyldiazenyl]phenyl}prop-2-enamide
組成式:C15 H13 N3 O2
SMILES:c1cccc(c1)N=Nc2ccc(cc2)C=CC(NO)=O
InChi:InChI=1S/C15H13N3O2/c19-15(18-20)11-8-12-6-9-14(10-7-12)17-16-13-4-2-1-3-5-13/h1-11,20H,(H,18,19)/b11-8+,17-16+
定義日:2016-05-04
最終更新日:2016-11-18
公開日:2016-11-23
識別子（ID）:(2E)-N-hydroxy-3-{4-[(E)-phenyldiazenyl]phenyl}prop-2-enamide
TQL
TQL
表記:4-[(E)-N-oxidanyl-C-pyridin-3-yl-carbonimidoyl]benzene-1,3-diol
組成式:C12 H10 N2 O3
SMILES:ON=C(c1cccnc1)c2ccc(O)cc2O
InChi:InChI=1S/C12H10N2O3/c15-9-3-4-10(11(16)6-9)12(14-17)8-2-1-5-13-7-8/h1-7,15-17H/b14-12+
定義日:2015-11-13
最終更新日:2016-11-18
公開日:2016-11-23
識別子（ID）:4-[(E)-N-oxidanyl-C-pyridin-3-yl-carbonimidoyl]benzene-1,3-diol
9RB
9RB
表記:(2E)-N-hydroxy-3-{4-[(E)-(1,3,5-trimethyl-1H-pyrazol-4-yl)diazenyl]phenyl}prop-2-enamide
組成式:C15 H17 N5 O2
SMILES:Cn1nc(C)c(N=Nc2ccc(C=CC(=O)NO)cc2)c1C
InChi:InChI=1S/C15H17N5O2/c1-10-15(11(2)20(3)18-10)17-16-13-7-4-12(5-8-13)6-9-14(21)19-22/h4-9,22H,1-3H3,(H,19,21)/b9-6+,17-16+
定義日:2016-03-23
最終更新日:2016-11-18
公開日:2016-11-23
識別子（ID）:(~{E})-~{N}-oxidanyl-3-[4-[(~{E})-(1,3,5-trimethylpyrazol-4-yl)diazenyl]phenyl]prop-2-enamide
4QL
4QL
表記:2,4,6-tris(iodanyl)-5-(octanoylamino)benzene-1,3-dicarboxylic acid
組成式:C16 H18 I3 N O5
SMILES:CCCCCCCC(=O)Nc1c(I)c(C(O)=O)c(I)c(C(O)=O)c1I
InChi:InChI=1S/C16H18I3NO5/c1-2-3-4-5-6-7-8(21)20-14-12(18)9(15(22)23)11(17)10(13(14)19)16(24)25/h2-7H2,1H3,(H,20,21)(H,22,23)(H,24,25)
定義日:2016-02-19
最終更新日:2016-11-04
公開日:2016-11-09
識別子（ID）:2,4,6-tris(iodanyl)-5-(octanoylamino)benzene-1,3-dicarboxylic acid
5XT
5XT
表記:~{N}-[3,4-bis(oxidanyl)phenyl]-4-phenyl-benzenesulfonamide
組成式:C18 H15 N O4 S
SMILES:Oc1ccc(N[S](=O)(=O)c2ccc(cc2)c3ccccc3)cc1O
InChi:InChI=1S/C18H15NO4S/c20-17-11-8-15(12-18(17)21)19-24(22,23)16-9-6-14(7-10-16)13-4-2-1-3-5-13/h1-12,19-21H
定義日:2015-12-25
最終更新日:2016-10-28
公開日:2016-11-02
識別子（ID）:~{N}-[3,4-bis(oxidanyl)phenyl]-4-phenyl-benzenesulfonamide
6M3
6M3
表記:2'-chloro-6-[(5S,6S)-6-hydroxy-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl][1,1'-biphenyl]-3-carbonitrile
組成式:C21 H18 Cl N3 O
SMILES:c21cncn1C(C(CCC2)O)c3c(cc(C#N)cc3)c4c(Cl)cccc4
InChi:InChI=1S/C21H18ClN3O/c22-19-6-2-1-5-16(19)18-10-14(11-23)8-9-17(18)21-20(26)7-3-4-15-12-24-13-25(15)21/h1-2,5-6,8-10,12-13,20-21,26H,3-4,7H2/t20-,21-/m0/s1
定義日:2016-05-04
最終更新日:2016-10-28
公開日:2016-11-02
識別子（ID）:2'-chloro-6-[(5S,6S)-6-hydroxy-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl][1,1'-biphenyl]-3-carbonitrile
7FY
7FY
表記:~{N}-[4,5-bis(oxidanylidene)cyclohexen-1-yl]-4-phenyl-benzenesulfonamide
組成式:C18 H15 N O4 S
SMILES:O=C1CC=C(CC1=O)N[S](=O)(=O)c2ccc(cc2)c3ccccc3
InChi:InChI=1S/C18H15NO4S/c20-17-11-8-15(12-18(17)21)19-24(22,23)16-9-6-14(7-10-16)13-4-2-1-3-5-13/h1-10,19H,11-12H2
定義日:2016-10-19
最終更新日:2016-10-28
公開日:2016-11-02
識別子（ID）:~{N}-[4,5-bis(oxidanylidene)cyclohexen-1-yl]-4-phenyl-benzenesulfonamide
6ZP
6ZP
表記:2-(6'-oxo-1'-phenyl[1',6'-dihydro[2,3'-bipyridine]]-5'-yl)benzonitrile
組成式:C23 H15 N3 O
SMILES:N#Cc1ccccc1C3=CC(c2ncccc2)=CN(C3=O)c4ccccc4
InChi:InChI=1S/C23H15N3O/c24-15-17-8-4-5-11-20(17)21-14-18(22-12-6-7-13-25-22)16-26(23(21)27)19-9-2-1-3-10-19/h1-14,16H
定義日:2016-08-01
最終更新日:2016-10-14
公開日:2016-10-19
識別子（ID）:2-(6'-oxo-1'-phenyl[1',6'-dihydro[2,3'-bipyridine]]-5'-yl)benzonitrile
5J5
5J5
表記:2-[(chloroacetyl)amino]-5-[(E)-(4-sulfophenyl)diazenyl]benzenesulfonic acid
組成式:C14 H12 Cl N3 O7 S2
SMILES:OS(c2cc(N=Nc1ccc(S(=O)(=O)O)cc1)ccc2NC(=O)CCl)(=O)=O
InChi:InChI=1S/C14H12ClN3O7S2/c15-8-14(19)16-12-6-3-10(7-13(12)27(23,24)25)18-17-9-1-4-11(5-2-9)26(20,21)22/h1-7H,8H2,(H,16,19)(H,20,21,22)(H,23,24,25)/b18-17+
定義日:2015-09-29
最終更新日:2016-10-07
公開日:2016-10-12
識別子（ID）:2-[(chloroacetyl)amino]-5-[(E)-(4-sulfophenyl)diazenyl]benzenesulfonic acid
5HB
5HB
表記:N-{[(3R)-1-benzylpiperidin-3-yl]methyl}-N-methylnaphthalene-2-sulfonamide
組成式:C24 H28 N2 O2 S
SMILES:C4N(Cc1ccccc1)CC(CN(C)S(=O)(=O)c3ccc2c(cccc2)c3)CC4
InChi:InChI=1S/C24H28N2O2S/c1-25(29(27,28)24-14-13-22-11-5-6-12-23(22)16-24)17-21-10-7-15-26(19-21)18-20-8-3-2-4-9-20/h2-6,8-9,11-14,16,21H,7,10,15,17-19H2,1H3/t21-/m0/s1
定義日:2015-09-25
最終更新日:2016-09-30
公開日:2016-10-05
識別子（ID）:N-{[(3R)-1-benzylpiperidin-3-yl]methyl}-N-methylnaphthalene-2-sulfonamide
75J
75J
表記:2-({2-[(3R)-3-aminopiperidin-1-yl]-3-(but-2-yn-1-yl)-4-oxo-3,4-dihydro-5H-imidazo[2,1-b]purin-5-yl}methyl)benzonitrile
組成式:C24 H24 N8 O
SMILES:c1cc(c(cc1)CN2C(c4c(n3ccnc23)nc(n4CC#CC)N5CC(CCC5)N)=O)C#N
InChi:InChI=1S/C24H24N8O/c1-2-3-12-30-20-21(28-24(30)29-11-6-9-19(26)16-29)31-13-10-27-23(31)32(22(20)33)15-18-8-5-4-7-17(18)14-25/h4-5,7-8,10,13,19H,6,9,11-12,15-16,26H2,1H3/t19-/m1/s1
定義日:2016-08-30
最終更新日:2016-09-30
公開日:2016-10-05
識別子（ID）:2-({2-[(3R)-3-aminopiperidin-1-yl]-3-(but-2-yn-1-yl)-4-oxo-3,4-dihydro-5H-imidazo[2,1-b]purin-5-yl}methyl)benzonitrile
75M
75M
表記:4-({2-[(3R)-3-aminopiperidin-1-yl]-3-(but-2-yn-1-yl)-4-oxo-3,4-dihydro-5H-imidazo[2,1-b]purin-5-yl}methyl)benzonitrile
組成式:C24 H24 N8 O
SMILES:c12n5ccnc5N(C(c1n(c(n2)N3CC(CCC3)N)CC#CC)=O)Cc4ccc(C#N)cc4
InChi:InChI=1S/C24H24N8O/c1-2-3-12-30-20-21(28-24(30)29-11-4-5-19(26)16-29)31-13-10-27-23(31)32(22(20)33)15-18-8-6-17(14-25)7-9-18/h6-10,13,19H,4-5,11-12,15-16,26H2,1H3/t19-/m1/s1
定義日:2016-08-30
最終更新日:2016-09-30
公開日:2016-10-05
識別子（ID）:4-({2-[(3R)-3-aminopiperidin-1-yl]-3-(but-2-yn-1-yl)-4-oxo-3,4-dihydro-5H-imidazo[2,1-b]purin-5-yl}methyl)benzonitrile
5DT
5DT
表記:2-(benzylamino)-3,5,6-trifluoro-4-[(2-phenylethyl)sulfanyl]benzenesulfonamide
組成式:C21 H19 F3 N2 O2 S2
SMILES:Fc1c(c(c(c(c1NCc2ccccc2)S(=O)(=O)N)F)F)SCCc3ccccc3
InChi:InChI=1S/C21H19F3N2O2S2/c22-16-17(23)21(30(25,27)28)19(26-13-15-9-5-2-6-10-15)18(24)20(16)29-12-11-14-7-3-1-4-8-14/h1-10,26H,11-13H2,(H2,25,27,28)
定義日:2015-09-11
最終更新日:2016-09-23
公開日:2016-09-28
識別子（ID）:2-(benzylamino)-3,5,6-trifluoro-4-[(2-phenylethyl)sulfanyl]benzenesulfonamide
5DU
5DU
表記:2-[(1S)-2,3-dihydro-1H-inden-1-ylamino]-3,5,6-trifluoro-4-[(2-hydroxyethyl)sulfanyl]benzenesulfonamide
組成式:C17 H17 F3 N2 O3 S2
SMILES:Fc1c(c(c(F)c(c1NC2CCc3c2cccc3)S(=O)(=O)N)F)SCCO
InChi:InChI=1S/C17H17F3N2O3S2/c18-12-13(19)17(27(21,24)25)15(14(20)16(12)26-8-7-23)22-11-6-5-9-3-1-2-4-10(9)11/h1-4,11,22-23H,5-8H2,(H2,21,24,25)/t11-/m0/s1
定義日:2015-09-11
最終更新日:2016-09-23
公開日:2016-09-28
識別子（ID）:2-[(1S)-2,3-dihydro-1H-inden-1-ylamino]-3,5,6-trifluoro-4-[(2-hydroxyethyl)sulfanyl]benzenesulfonamide
5EF
5EF
表記:3-[(1S)-2,3-dihydro-1H-inden-1-ylamino]-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide
組成式:C17 H17 F3 N2 O5 S2
SMILES:OCCS(=O)(c1c(c(c(S(=O)(=O)N)c(F)c1NC2CCc3c2cccc3)F)F)=O
InChi:InChI=1S/C17H17F3N2O5S2/c18-12-13(19)17(28(24,25)8-7-23)15(14(20)16(12)29(21,26)27)22-11-6-5-9-3-1-2-4-10(9)11/h1-4,11,22-23H,5-8H2,(H2,21,26,27)/t11-/m0/s1
定義日:2015-09-16
最終更新日:2016-09-23
公開日:2016-09-28
識別子（ID）:3-[(1S)-2,3-dihydro-1H-inden-1-ylamino]-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide
RAX
RAX
表記:dichloro[(1,2,3,4,5,6-eta)-6-methylbenzene]1,3,5-triaza-7lambda~5~-phosphatricyclo[3.3.1.1~3,7~]dec-7-ylruthenium
組成式:C13 H20 Cl2 N3 P Ru
SMILES:Cc1ccccc1.Cl[Ru]Cl.C2N3CN4CN2CP(C3)C4
InChi:InChI=1S/C7H8.C6H12N3P.2ClH.Ru/c1-7-5-3-2-4-6-7
定義日:2015-09-18
最終更新日:2016-09-09
公開日:2016-09-14
67P
67P
表記:N-({4-[2-(benzenecarbonyl)hydrazinecarbonyl]phenyl}methyl)-3-chloro-4-fluorobenzene-1-sulfonamide
組成式:C21 H17 Cl F N3 O4 S
SMILES:c1ccc(cc1)C(=O)NNC(=O)c2ccc(cc2)CNS(c3cc(c(cc3)F)Cl)(=O)=O
InChi:InChI=1S/C21H17ClFN3O4S/c22-18-12-17(10-11-19(18)23)31(29,30)24-13-14-6-8-16(9-7-14)21(28)26-25-20(27)15-4-2-1-3-5-15/h1-12,24H,13H2,(H,25,27)(H,26,28)
定義日:2016-02-15
最終更新日:2016-09-02
公開日:2016-09-07
識別子（ID）:N-({4-[2-(benzenecarbonyl)hydrazinecarbonyl]phenyl}methyl)-3-chloro-4-fluorobenzene-1-sulfonamide
5BS
5BS
表記:4-[(5,10-dimethyl-6-oxo-6,10-dihydro-5H-pyrimido[5,4-b]thieno[3,2-e][1,4]diazepin-2-yl)amino]benzenesulfonamide
組成式:C17 H16 N6 O3 S2
SMILES:c14c(cnc(n1)Nc2ccc(S(=O)(=O)N)cc2)N(C)C(=O)c3sccc3N4C
InChi:InChI=1S/C17H16N6O3S2/c1-22-12-7-8-27-14(12)16(24)23(2)13-9-19-17(21-15(13)22)20-10-3-5-11(6-4-10)28(18,25)26/h3-9H,1-2H3,(H2,18,25,26)(H,19,20,21)
定義日:2015-09-03
最終更新日:2016-08-24
公開日:2016-08-31
識別子（ID）:4-[(5,10-dimethyl-6-oxo-6,10-dihydro-5H-pyrimido[5,4-b]thieno[3,2-e][1,4]diazepin-2-yl)amino]benzenesulfonamide
4ZC
4ZC
表記:5-chloro-2-hydroxybenzonitrile
組成式:C7 H4 Cl N O
SMILES:Oc1c(cc(cc1)Cl)C#N
InChi:InChI=1S/C7H4ClNO/c8-6-1-2-7(10)5(3-6)4-9/h1-3,10H
定義日:2015-07-01
最終更新日:2016-08-05
公開日:2016-08-10
識別子（ID）:5-chloro-2-hydroxybenzonitrile
6MB
6MB
表記:4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzene-1-sulfonamide
組成式:C18 H18 N8 O4 S
SMILES:c12nc(cnc1N=C(NC2=O)N)CNc3ccc(cc3)S(Nc4onc(c4C)C)(=O)=O
InChi:InChI=1S/C18H18N8O4S/c1-9-10(2)25-30-17(9)26-31(28,29)13-5-3-11(4-6-13)20-7-12-8-21-15-14(22-12)16(27)24-18(19)23-15/h3-6,8,20,26H,7H2,1-2H3,(H3,19,21,23,24,27)
定義日:2016-05-05
最終更新日:2016-08-05
公開日:2016-08-10
識別子（ID）:4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzene-1-sulfonamide
6F8
6F8
表記:3-[(8Z,11Z)-pentadeca-8,11-dien-1-yl]benzene-1,2-diol
組成式:C21 H32 O2
SMILES:CCC[C@H]=[C@H]C[C@H]=[C@H]CCCCCCCc1cccc(c1O)O
InChi:InChI=1S/C21H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(22)21(19)23/h4-5,7-8,15,17-18,22-23H,2-3,6,9-14,16H2,1H3/b5-4-,8-7-
定義日:2016-03-29
最終更新日:2016-07-29
公開日:2016-08-03
識別子（ID）:3-[(8Z,11Z)-pentadeca-8,11-dien-1-yl]benzene-1,2-diol
IUL
IUL
表記:4-[(4R)-7-methyl-2,5-bis(oxidanylidene)-1-[3-(trifluoromethyl)phenyl]-3,4,6,8-tetrahydropyrimido[4,5-d]pyridazin-4-yl]benzenecarbonitrile
組成式:C21 H16 F3 N5 O2
SMILES:CN1CC2=C([CH](NC(=O)N2c3cccc(c3)C(F)(F)F)c4ccc(cc4)C#N)C(=O)N1
InChi:InChI=1S/C21H16F3N5O2/c1-28-11-16-17(19(30)27-28)18(13-7-5-12(10-25)6-8-13)26-20(31)29(16)15-4-2-3-14(9-15)21(22,23)24/h2-9,18H,11H2,1H3,(H,26,31)(H,27,30)/t18-/m1/s1
定義日:2015-09-24
最終更新日:2016-07-29
公開日:2016-08-03
識別子（ID）:4-[(4R)-7-methyl-2,5-bis(oxidanylidene)-1-[3-(trifluoromethyl)phenyl]-3,4,6,8-tetrahydropyrimido[4,5-d]pyridazin-4-yl]benzenecarbonitrile

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