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P94
P94
表記:4-(2-{[(2-aminoquinolin-7-yl)methyl]amino}ethyl)benzonitrile
組成式:C19 H18 N4
SMILES:N#Cc3ccc(CCNCc1cc2c(cc1)ccc(N)n2)cc3
InChi:InChI=1S/C19H18N4/c20-12-15-3-1-14(2-4-15)9-10-22-13-16-5-6-17-7-8-19(21)23-18(17)11-16/h1-8,11,22H,9-10,13H2,(H2,21,23)
定義日:2017-05-24
最終更新日:2017-08-11
公開日:2017-08-16
識別子（ID）:4-(2-{[(2-aminoquinolin-7-yl)methyl]amino}ethyl)benzonitrile
6YH
6YH
表記:4-[2-(benzimidazol-1-yl)ethanoyl]benzenesulfonamide
組成式:C15 H13 N3 O3 S
SMILES:N[S](=O)(=O)c1ccc(cc1)C(=O)Cn2cnc3ccccc23
InChi:InChI=1S/C15H13N3O3S/c16-22(20,21)12-7-5-11(6-8-12)15(19)9-18-10-17-13-3-1-2-4-14(13)18/h1-8,10H,9H2,(H2,16,20,21)
定義日:2016-07-26
最終更新日:2017-08-11
公開日:2017-08-16
識別子（ID）:4-[2-(benzimidazol-1-yl)ethanoyl]benzenesulfonamide
6YP
6YP
表記:4-butylbenzenesulfonamide
組成式:C10 H15 N O2 S
SMILES:CCCCc1ccc(cc1)[S](N)(=O)=O
InChi:InChI=1S/C10H15NO2S/c1-2-3-4-9-5-7-10(8-6-9)14(11,12)13/h5-8H,2-4H2,1H3,(H2,11,12,13)
定義日:2016-07-27
最終更新日:2017-08-11
公開日:2017-08-16
識別子（ID）:4-butylbenzenesulfonamide
6YQ
6YQ
表記:4-[2-(benzimidazol-1-yl)ethanoyl]-2-chloranyl-benzenesulfonamide
組成式:C15 H12 Cl N3 O3 S
SMILES:N[S](=O)(=O)c1ccc(cc1Cl)C(=O)Cn2cnc3ccccc23
InChi:InChI=1S/C15H12ClN3O3S/c16-11-7-10(5-6-15(11)23(17,21)22)14(20)8-19-9-18-12-3-1-2-4-13(12)19/h1-7,9H,8H2,(H2,17,21,22)
定義日:2016-07-27
最終更新日:2017-08-11
公開日:2017-08-16
識別子（ID）:4-[2-(benzimidazol-1-yl)ethanoyl]-2-chloranyl-benzenesulfonamide
6Z9
6Z9
表記:3-[(1S)-1,2,3,4-Tetrahydronapthalen-1-ylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide
組成式:C18 H19 F3 N2 O5 S2
SMILES:N[S](=O)(=O)c1c(F)c(F)c(c(N[CH]2CCCc3ccccc23)c1F)[S](=O)(=O)CCO
InChi:InChI=1S/C18H19F3N2O5S2/c19-13-14(20)18(29(25,26)9-8-24)16(15(21)17(13)30(22,27)28)23-12-7-3-5-10-4-1-2-6-11(10)12/h1-2,4,6,12,23-24H,3,5,7-9H2,(H2,22,27,28)/t12-/m0/s1
定義日:2016-07-28
最終更新日:2017-08-11
公開日:2017-08-16
識別子（ID）:2,3,6-tris(fluoranyl)-4-(2-hydroxyethylsulfonyl)-5-[[(1~{S})-1,2,3,4-tetrahydronaphthalen-1-yl]amino]benzenesulfonamide
7CG
7CG
表記:2,5-dibromo-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzene-1-sulfonamide
組成式:C16 H14 Br2 N2 O3 S
SMILES:c3c(S(=O)(Nc1cc(ccc1)N2CCCC2=O)=O)c(Br)ccc3Br
InChi:InChI=1S/C16H14Br2N2O3S/c17-11-6-7-14(18)15(9-11)24(22,23)19-12-3-1-4-13(10-12)20-8-2-5-16(20)21/h1,3-4,6-7,9-10,19H,2,5,8H2
定義日:2016-10-04
最終更新日:2017-08-04
公開日:2017-08-09
識別子（ID）:2,5-dibromo-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzene-1-sulfonamide
7CJ
7CJ
表記:3-fluoro-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzene-1-sulfonamide
組成式:C16 H15 F N2 O3 S
SMILES:C3CCN(c2cccc(NS(=O)(c1cccc(c1)F)=O)c2)C3=O
InChi:InChI=1S/C16H15FN2O3S/c17-12-4-1-7-15(10-12)23(21,22)18-13-5-2-6-14(11-13)19-9-3-8-16(19)20/h1-2,4-7,10-11,18H,3,8-9H2
定義日:2016-10-04
最終更新日:2017-08-04
公開日:2017-08-09
識別子（ID）:3-fluoro-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzene-1-sulfonamide
7CM
7CM
表記:3-chloro-4-fluoro-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzene-1-sulfonamide
組成式:C16 H14 Cl F N2 O3 S
SMILES:c2c(NS(=O)(c1ccc(c(c1)Cl)F)=O)cccc2N3CCCC3=O
InChi:InChI=1S/C16H14ClFN2O3S/c17-14-10-13(6-7-15(14)18)24(22,23)19-11-3-1-4-12(9-11)20-8-2-5-16(20)21/h1,3-4,6-7,9-10,19H,2,5,8H2
定義日:2016-10-04
最終更新日:2017-08-04
公開日:2017-08-09
識別子（ID）:3-chloro-4-fluoro-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzene-1-sulfonamide
7CN
7CN
表記:3-bromo-N-[3-(2-oxo-2,3-dihydro-1H-pyrrol-1-yl)phenyl]benzene-1-sulfonamide
組成式:C16 H13 Br N2 O3 S
SMILES:C3C(N(c2cccc(NS(=O)(=O)c1cccc(Br)c1)c2)C=C3)=O
InChi:InChI=1S/C16H13BrN2O3S/c17-12-4-1-7-15(10-12)23(21,22)18-13-5-2-6-14(11-13)19-9-3-8-16(19)20/h1-7,9-11,18H,8H2
定義日:2016-10-04
最終更新日:2017-08-04
公開日:2017-08-09
識別子（ID）:3-bromo-N-[3-(2-oxo-2,3-dihydro-1H-pyrrol-1-yl)phenyl]benzene-1-sulfonamide
7CO
7CO
表記:2,6-difluoro-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzene-1-sulfonamide
組成式:C16 H14 F2 N2 O3 S
SMILES:c2c(NS(=O)(c1c(F)cccc1F)=O)cccc2N3CCCC3=O
InChi:InChI=1S/C16H14F2N2O3S/c17-13-6-2-7-14(18)16(13)24(22,23)19-11-4-1-5-12(10-11)20-9-3-8-15(20)21/h1-2,4-7,10,19H,3,8-9H2
定義日:2016-10-04
最終更新日:2017-08-04
公開日:2017-08-09
識別子（ID）:2,6-difluoro-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzene-1-sulfonamide
LS8
LS8
表記:4-cyano-~{N}-(1,3-dimethyl-2-oxidanylidene-quinolin-6-yl)-2-methoxy-benzenesulfonamide
組成式:C19 H17 N3 O4 S
SMILES:COc1cc(ccc1[S](=O)(=O)Nc2ccc3N(C)C(=O)C(=Cc3c2)C)C#N
InChi:InChI=1S/C19H17N3O4S/c1-12-8-14-10-15(5-6-16(14)22(2)19(12)23)21-27(24,25)18-7-4-13(11-20)9-17(18)26-3/h4-10,21H,1-3H3
定義日:2017-01-26
最終更新日:2017-08-04
公開日:2017-08-09
識別子（ID）:4-cyano-~{N}-(1,3-dimethyl-2-oxidanylidene-quinolin-6-yl)-2-methoxy-benzenesulfonamide
9ZM
9ZM
表記:methyl [(11S)-11-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-6-fluoro-2-oxo-1,3,4,10,11,13-hexahydro-2H-5,9:15,12-di(azeno)-1,13-benzodiazacycloheptadecin-18-yl]carbamate
組成式:C31 H26 Cl F N10 O4
SMILES:n6cn(c1c(cc(Cl)cc1)[C@H]=[C@H]C(NC4c2nc(cn2)c3c(cc(cc3)NC(OC)=O)NC(CCc5nc(C4)ccc5F)=O)=O)nn6
InChi:InChI=1S/C31H26ClFN10O4/c1-47-31(46)37-20-4-6-21-24(13-20)38-29(45)11-8-23-22(33)7-5-19(36-23)14-25(30-34-15-26(21)40-30)39-28(44)10-2-17-12-18(32)3-9-27(17)43-16-35-41-42-43/h2-7,9-10,12-13,15-16,25H,8,11,14H2,1H3,(H,34,40)(H,37,46)(H,38,45)(H,39,44)/b10-2+/t25-/m0/s1
定義日:2017-06-29
最終更新日:2017-07-28
公開日:2017-08-02
識別子（ID）:methyl [(11S)-11-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-6-fluoro-2-oxo-1,3,4,10,11,13-hexahydro-2H-5,9:15,12-di(azeno)-1,13-benzodiazacycloheptadecin-18-yl]carbamate
7YS
7YS
表記:(10R)-7-amino-11-chloro-12-fluoro-1-(2-hydroxyethyl)-3,10,16-trimethyl-16,17-dihydro-1H-8,4-(azeno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecin-15(10H)-one
組成式:C21 H22 Cl F N6 O3
SMILES:n2cc3c1c(nn(CCO)c1CN(C)C(c4c(C(Oc(c2N)n3)C)c(c(cc4)F)Cl)=O)C
InChi:InChI=1S/C21H22ClFN6O3/c1-10-16-14-8-25-19(24)20(26-14)32-11(2)17-12(4-5-13(23)18(17)22)21(31)28(3)9-15(16)29(27-10)6-7-30/h4-5,8,11,30H,6-7,9H2,1-3H3,(H2,24,25)/t11-/m1/s1
定義日:2016-12-13
最終更新日:2017-07-21
公開日:2017-07-26
識別子（ID）:(10R)-7-amino-11-chloro-12-fluoro-1-(2-hydroxyethyl)-3,10,16-trimethyl-16,17-dihydro-1H-8,4-(azeno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecin-15(10H)-one
9EY
9EY
表記:methyl [(7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-oxo-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecin-14-yl]carbamate
組成式:C27 H26 Cl N9 O4
SMILES:[C@H](=CC(=O)NC2CCCCC(Nc1c(ccc(NC(OC)=O)c1)c3cnc2n3)=O)c4cc(Cl)ccc4n5nnnc5
InChi:InChI=1S/C27H26ClN9O4/c1-41-27(40)31-18-8-9-19-21(13-18)33-24(38)5-3-2-4-20(26-29-14-22(19)34-26)32-25(39)11-6-16-12-17(28)7-10-23(16)37-15-30-35-36-37/h6-15,20H,2-5H2,1H3,(H,29,34)(H,31,40)(H,32,39)(H,33,38)/b11-6+/t20-/m0/s1
定義日:2017-05-04
最終更新日:2017-07-07
公開日:2017-07-12
識別子（ID）:methyl [(7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-oxo-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecin-14-yl]carbamate
9F1
9F1
表記:methyl [(4R,5E,8S)-11-chloro-8-[(2,6-difluoro-4-methylbenzene-1-carbonyl)amino]-4-methyl-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate
組成式:C27 H26 Cl F2 N5 O4
SMILES:n2c3c1ccc(NC(OC)=O)cc1NC(CC(C)C=CCC(c2nc3Cl)NC(c4c(F)cc(cc4F)C)=O)=O
InChi:InChI=1S/C27H26ClF2N5O4/c1-13-5-4-6-19(33-26(37)22-17(29)9-14(2)10-18(22)30)25-34-23(24(28)35-25)16-8-7-15(31-27(38)39-3)12-20(16)32-21(36)11-13/h4-5,7-10,12-13,19H,6,11H2,1-3H3,(H,31,38)(H,32,36)(H,33,37)(H,34,35)/b5-4+/t13-,19-/m0/s1
定義日:2017-05-04
最終更新日:2017-07-07
公開日:2017-07-12
識別子（ID）:methyl [(4R,5E,8S)-11-chloro-8-[(2,6-difluoro-4-methylbenzene-1-carbonyl)amino]-4-methyl-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate
9F7
9F7
表記:methyl [(3R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-3-ethyl-2-oxo-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecin-14-yl]carbamate
組成式:C29 H30 Cl N9 O4
SMILES:c1c(cc2c(c1)c5cnc(C(CCCC(C(N2)=O)CC)NC(=O)[C@H]=[C@H]c3cc(ccc3n4nnnc4)Cl)n5)NC(OC)=O
InChi:InChI=1S/C29H30ClN9O4/c1-3-17-5-4-6-22(34-26(40)12-7-18-13-19(30)8-11-25(18)39-16-32-37-38-39)27-31-15-24(35-27)21-10-9-20(33-29(42)43-2)14-23(21)36-28(17)41/h7-17,22H,3-6H2,1-2H3,(H,31,35)(H,33,42)(H,34,40)(H,36,41)/b12-7+/t17-,22+/m1/s1
定義日:2017-05-04
最終更新日:2017-07-07
公開日:2017-07-12
識別子（ID）:methyl [(3R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-3-ethyl-2-oxo-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecin-14-yl]carbamate
9FA
9FA
表記:methyl [(4R,5E,8S)-8-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-4-methyl-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate
組成式:C29 H28 Cl N9 O4
SMILES:[C@H](=CC(=O)NC2c3nc(c1ccc(NC(OC)=O)cc1NC(CC(C)C=CC2)=O)cn3)c4cc(Cl)ccc4n5nnnc5
InChi:InChI=1S/C29H28ClN9O4/c1-17-4-3-5-22(34-26(40)11-6-18-13-19(30)7-10-25(18)39-16-32-37-38-39)28-31-15-24(36-28)21-9-8-20(33-29(42)43-2)14-23(21)35-27(41)12-17/h3-4,6-11,13-17,22H,5,12H2,1-2H3,(H,31,36)(H,33,42)(H,34,40)(H,35,41)/b4-3+,11-6+/t17-,22-/m0/s1
定義日:2017-05-04
最終更新日:2017-07-07
公開日:2017-07-12
識別子（ID）:methyl [(4R,5E,8S)-8-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-4-methyl-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate
9FD
9FD
表記:methyl [(4S,8S)-8-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-4-methyl-2-oxo-1,3,4,5,6,7,8,10-octahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate
組成式:C29 H30 Cl N9 O4
SMILES:[C@H](=CC(=O)NC2c3nc(c1ccc(NC(OC)=O)cc1NC(CC(CCC2)C)=O)cn3)c4cc(Cl)ccc4n5nnnc5
InChi:InChI=1S/C29H30ClN9O4/c1-17-4-3-5-22(34-26(40)11-6-18-13-19(30)7-10-25(18)39-16-32-37-38-39)28-31-15-24(36-28)21-9-8-20(33-29(42)43-2)14-23(21)35-27(41)12-17/h6-11,13-17,22H,3-5,12H2,1-2H3,(H,31,36)(H,33,42)(H,34,40)(H,35,41)/b11-6+/t17-,22-/m0/s1
定義日:2017-05-04
最終更新日:2017-07-07
公開日:2017-07-12
識別子（ID）:methyl [(4S,8S)-8-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-4-methyl-2-oxo-1,3,4,5,6,7,8,10-octahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate
9L1
9L1
表記:5-{[(3beta,5beta,14beta,17alpha)-3-hydroxy-24-oxocholan-24-yl]amino}benzene-1,3-dicarboxylic acid
組成式:C32 H45 N O6
SMILES:c1c(C(O)=O)cc(C(O)=O)cc1NC(CCC(C4CCC5C2C(C3(C)C(CC2)CC(CC3)O)CCC45C)C)=O
InChi:InChI=1S/C32H45NO6/c1-18(4-9-28(35)33-22-15-19(29(36)37)14-20(16-22)30(38)39)25-7-8-26-24-6-5-21-17-23(34)10-12-31(21,2)27(24)11-13-32(25,26)3/h14-16,18,21,23-27,34H,4-13,17H2,1-3H3,(H,33,35)(H,36,37)(H,38,39)/t18-,21-,23-,24+,25-,26+,27+,31+,32-/m1/s1
定義日:2017-05-19
最終更新日:2017-06-30
公開日:2017-07-05
識別子（ID）:5-{[(3beta,5beta,14beta,17alpha)-3-hydroxy-24-oxocholan-24-yl]amino}benzene-1,3-dicarboxylic acid
9L7
9L7
表記:(2S)-2-{2-[4-(benzenecarbonyl)phenyl]-1H-benzimidazol-1-yl}-N,2-dicyclohexylacetamide
組成式:C34 H37 N3 O2
SMILES:c6c1c(n(c(n1)c2ccc(cc2)C(=O)c3ccccc3)C(C(NC4CCCCC4)=O)C5CCCCC5)ccc6
InChi:InChI=1S/C34H37N3O2/c38-32(25-14-6-2-7-15-25)26-20-22-27(23-21-26)33-36-29-18-10-11-19-30(29)37(33)31(24-12-4-1-5-13-24)34(39)35-28-16-8-3-9-17-28/h2,6-7,10-11,14-15,18-24,28,31H,1,3-5,8-9,12-13,16-17H2,(H,35,39)/t31-/m0/s1
定義日:2017-05-19
最終更新日:2017-06-30
公開日:2017-07-05
識別子（ID）:(2S)-2-{2-[4-(benzenecarbonyl)phenyl]-1H-benzimidazol-1-yl}-N,2-dicyclohexylacetamide
9M1
9M1
表記:ethyl (5S)-3-(3,4-difluorobenzene-1-carbonyl)-1,1-dimethyl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxylate
組成式:C24 H24 F2 N2 O3
SMILES:N3(CC(C(OCC)=O)c2c(c1c(cccc1)n2)C(C)(C3)C)C(c4ccc(c(F)c4)F)=O
InChi:InChI=1S/C24H24F2N2O3/c1-4-31-23(30)16-12-28(22(29)14-9-10-17(25)18(26)11-14)13-24(2,3)20-15-7-5-6-8-19(15)27-21(16)20/h5-11,16,27H,4,12-13H2,1-3H3/t16-/m0/s1
定義日:2017-05-19
最終更新日:2017-06-30
公開日:2017-07-05
識別子（ID）:ethyl (5S)-3-(3,4-difluorobenzene-1-carbonyl)-1,1-dimethyl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxylate
7DC
7DC
表記:4-[(~{E})-[4-[[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-azanyl-3-oxidanyl-propanoyl]amino]propanoyl]amino]-5-carbamimidamido-pentanoyl]amino]propanoyl]amino]methyl]phenyl]diazenyl]-~{N}-[(2~{S})-3-methyl-1-oxidanylidene-butan-2-yl]benzamide
組成式:C34 H49 N11 O7
SMILES:CC(C)[CH](NC(=O)c1ccc(cc1)N=Nc2ccc(CNC(=O)[CH](C)NC(=O)[CH](CCCNC(N)=N)NC(=O)[CH](C)NC(=O)[CH](N)CO)cc2)C=O
InChi:InChI=1S/C34H49N11O7/c1-19(2)28(18-47)43-31(50)23-9-13-25(14-10-23)45-44-24-11-7-22(8-12-24)16-39-29(48)20(3)41-33(52)27(6-5-15-38-34(36)37)42-30(49)21(4)40-32(51)26(35)17-46/h7-14,18-21,26-28,46H,5-6,15-17,35H2,1-4H3,(H,39,48)(H,40,51)(H,41,52)(H,42,49)(H,43,50)(H4,36,37,38)/b45-44+/t20-,21-,26-,27-,28+/m0/s1
定義日:2016-10-12
最終更新日:2017-06-23
公開日:2017-06-28
識別子（ID）:4-[(~{E})-[4-[[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-azanyl-3-oxidanyl-propanoyl]amino]propanoyl]amino]-5-carbamimidamido-pentanoyl]amino]propanoyl]amino]methyl]phenyl]diazenyl]-~{N}-[(2~{S})-3-methyl-1-oxidanylidene-butan-2-yl]benzamide
7DU
7DU
表記:(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-azanyl-3-oxidanyl-propanoyl]amino]propanoyl]amino]-5-carbamimidamido-~{N}-[(2~{S})-1-[[4-[(~{E})-[4-(hydroxymethyl)phenyl]diazenyl]phenyl]methylamino]-1-oxidanylidene-propan-2-yl]pentanamide
組成式:C29 H42 N10 O6
SMILES:C[CH](NC(=O)[CH](CCCNC(N)=N)NC(=O)[CH](C)NC(=O)[CH](N)CO)C(=O)NCc1ccc(cc1)N=Nc2ccc(CO)cc2
InChi:InChI=1S/C29H42N10O6/c1-17(25(42)34-14-19-5-9-21(10-6-19)38-39-22-11-7-20(15-40)8-12-22)36-28(45)24(4-3-13-33-29(31)32)37-26(43)18(2)35-27(44)23(30)16-41/h5-12,17-18,23-24,40-41H,3-4,13-16,30H2,1-2H3,(H,34,42)(H,35,44)(H,36,45)(H,37,43)(H4,31,32,33)/b39-38+/t17-,18-,23-,24-/m0/s1
定義日:2016-10-12
最終更新日:2017-06-23
公開日:2017-06-28
識別子（ID）:(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-azanyl-3-oxidanyl-propanoyl]amino]propanoyl]amino]-5-carbamimidamido-~{N}-[(2~{S})-1-[[4-[(~{E})-[4-(hydroxymethyl)phenyl]diazenyl]phenyl]methylamino]-1-oxidanylidene-propan-2-yl]pentanamide
8UY
8UY
表記:4-([1,2,4]triazolo[1,5-a]pyridin-5-yl)benzonitrile
組成式:C13 H8 N4
SMILES:N#Cc3ccc(c2cccc1ncnn12)cc3
InChi:InChI=1S/C13H8N4/c14-8-10-4-6-11(7-5-10)12-2-1-3-13-15-9-16-17(12)13/h1-7,9H
定義日:2017-03-06
最終更新日:2017-06-16
公開日:2017-06-21
識別子（ID）:4-([1,2,4]triazolo[1,5-a]pyridin-5-yl)benzonitrile
8FS
8FS
表記:1-ethynyl-2,4-difluorobenzene
組成式:C8 H4 F2
SMILES:Fc1cc(F)ccc1C#C
InChi:InChI=1S/C8H4F2/c1-2-6-3-4-7(9)5-8(6)10/h1,3-5H
定義日:2017-02-02
最終更新日:2017-06-02
公開日:2017-06-07
識別子（ID）:1-ethynyl-2,4-difluorobenzene

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