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8HD
8HD
表記:N~3~-{(2S,3R)-3-hydroxy-4-[{[4-(hydroxymethyl)phenyl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}-N~1~-methyl-N~1~-[(4-methyl-1,3-oxazol-2-yl)methyl]benzene-1,3-dicarboxamide
組成式:C35 H42 N4 O7 S
SMILES:c4(ccc(S(=O)(N(CC(C)C)CC(O)C(NC(=O)c1cccc(c1)C(=O)N(C)Cc2nc(co2)C)Cc3ccccc3)=O)cc4)CO
InChi:InChI=1S/C35H42N4O7S/c1-24(2)19-39(47(44,45)30-15-13-27(22-40)14-16-30)20-32(41)31(17-26-9-6-5-7-10-26)37-34(42)28-11-8-12-29(18-28)35(43)38(4)21-33-36-25(3)23-46-33/h5-16,18,23-24,31-32,40-41H,17,19-22H2,1-4H3,(H,37,42)/t31-,32+/m0/s1
定義日:2017-02-06
最終更新日:2017-05-05
公開日:2017-05-10
識別子（ID）:N~3~-{(2S,3R)-3-hydroxy-4-[{[4-(hydroxymethyl)phenyl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}-N~1~-methyl-N~1~-[(4-methyl-1,3-oxazol-2-yl)methyl]benzene-1,3-dicarboxamide
8RQ
8RQ
表記:~{N}4-[(4-chlorophenyl)methyl]-~{N}1-(cyclohexylmethyl)-~{N}4-cyclopentyl-~{N}1-[(~{Z})-4-[(~{E})-methyliminomethyl]-5-oxidanyl-hex-4-enyl]benzene-1,4-disulfonamide
組成式:C33 H46 Cl N3 O5 S2
SMILES:CN=CC(CCCN(CC1CCCCC1)[S](=O)(=O)c2ccc(cc2)[S](=O)(=O)N(Cc3ccc(Cl)cc3)C4CCCC4)=C(C)O
InChi:InChI=1S/C33H46ClN3O5S2/c1-26(38)29(23-35-2)11-8-22-36(24-27-9-4-3-5-10-27)43(39,40)32-18-20-33(21-19-32)44(41,42)37(31-12-6-7-13-31)25-28-14-16-30(34)17-15-28/h14-21,23,27,31,38H,3-13,22,24-25H2,1-2H3/b29-26-,35-23+
定義日:2017-02-28
最終更新日:2017-05-05
公開日:2017-05-10
識別子（ID）:~{N}4-[(4-chlorophenyl)methyl]-~{N}1-(cyclohexylmethyl)-~{N}4-cyclopentyl-~{N}1-[(~{Z})-4-[(~{E})-methyliminomethyl]-5-oxidanyl-hex-4-enyl]benzene-1,4-disulfonamide
M4R
M4R
表記:3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
組成式:C22 H24 N4 O
SMILES:N#Cc1cc(CC(NC)C)cc(c1)OCc2cc3c(cc2)c(cc(N)n3)C
InChi:InChI=1S/C22H24N4O/c1-14-6-22(24)26-21-11-16(4-5-20(14)21)13-27-19-9-17(7-15(2)25-3)8-18(10-19)12-23/h4-6,8-11,15,25H,7,13H2,1-3H3,(H2,24,26)/t15-/m1/s1
定義日:2017-02-02
最終更新日:2017-04-28
公開日:2017-05-03
識別子（ID）:3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
6LH
6LH
表記:4-(aminomethyl)benzene-1-sulfonamide
組成式:C7 H10 N2 O2 S
SMILES:S(c1ccc(CN)cc1)(=O)(N)=O
InChi:InChI=1S/C7H10N2O2S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,5,8H2,(H2,9,10,11)
定義日:2016-05-02
最終更新日:2017-04-28
公開日:2017-05-03
識別子（ID）:4-(aminomethyl)benzene-1-sulfonamide
6LU
6LU
表記:4-{[(3,5-dimethylphenyl)carbamoyl]amino}benzene-1-sulfonamide
組成式:C15 H17 N3 O3 S
SMILES:Cc1cc(cc(c1)C)NC(=O)Nc2ccc(S(=O)(=O)N)cc2
InChi:InChI=1S/C15H17N3O3S/c1-10-7-11(2)9-13(8-10)18-15(19)17-12-3-5-14(6-4-12)22(16,20)21/h3-9H,1-2H3,(H2,16,20,21)(H2,17,18,19)
定義日:2016-05-03
最終更新日:2017-04-28
公開日:2017-05-03
識別子（ID）:4-{[(3,5-dimethylphenyl)carbamoyl]amino}benzene-1-sulfonamide
8EV
8EV
表記:3-[(2-aminoquinolin-7-yl)methoxy]-5-[(methylamino)methyl]benzonitrile
組成式:C19 H18 N4 O
SMILES:c31nc(ccc1ccc(COc2cc(cc(CNC)c2)C#N)c3)N
InChi:InChI=1S/C19H18N4O/c1-22-11-15-6-14(10-20)7-17(8-15)24-12-13-2-3-16-4-5-19(21)23-18(16)9-13/h2-9,22H,11-12H2,1H3,(H2,21,23)
定義日:2017-02-02
最終更新日:2017-04-28
公開日:2017-05-03
識別子（ID）:3-[(2-aminoquinolin-7-yl)methoxy]-5-[(methylamino)methyl]benzonitrile
8EY
8EY
表記:3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(methylamino)methyl]benzonitrile
組成式:C20 H20 N4 O
SMILES:c1(cc(CNC)cc(c1)OCc2cc3nc(cc(C)c3cc2)N)C#N
InChi:InChI=1S/C20H20N4O/c1-13-5-20(22)24-19-9-14(3-4-18(13)19)12-25-17-7-15(10-21)6-16(8-17)11-23-2/h3-9,23H,11-12H2,1-2H3,(H2,22,24)
定義日:2017-02-02
最終更新日:2017-04-28
公開日:2017-05-03
識別子（ID）:3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(methylamino)methyl]benzonitrile
8F1
8F1
表記:3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[2-(methylamino)ethyl]benzonitrile
組成式:C21 H22 N4 O
SMILES:N#Cc1cc(CCNC)cc(c1)OCc2cc3c(cc2)c(cc(N)n3)C
InChi:InChI=1S/C21H22N4O/c1-14-7-21(23)25-20-11-16(3-4-19(14)20)13-26-18-9-15(5-6-24-2)8-17(10-18)12-22/h3-4,7-11,24H,5-6,13H2,1-2H3,(H2,23,25)
定義日:2017-02-02
最終更新日:2017-04-28
公開日:2017-05-03
識別子（ID）:3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[2-(methylamino)ethyl]benzonitrile
8F7
8F7
表記:3-[2-(2-amino-4-methylquinolin-7-yl)ethyl]-5-[(methylamino)methyl]benzonitrile
組成式:C21 H22 N4
SMILES:N#Cc1cc(CNC)cc(c1)CCc2cc3c(cc2)c(cc(N)n3)C
InChi:InChI=1S/C21H22N4/c1-14-7-21(23)25-20-11-15(5-6-19(14)20)3-4-16-8-17(12-22)10-18(9-16)13-24-2/h5-11,24H,3-4,13H2,1-2H3,(H2,23,25)
定義日:2017-02-02
最終更新日:2017-04-28
公開日:2017-05-03
識別子（ID）:3-[2-(2-amino-4-methylquinolin-7-yl)ethyl]-5-[(methylamino)methyl]benzonitrile
8FD
8FD
表記:3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2S)-2-(methylamino)propyl]benzonitrile
組成式:C22 H24 N4 O
SMILES:N#Cc1cc(CC(NC)C)cc(c1)OCc2cc3c(cc2)c(cc(N)n3)C
InChi:InChI=1S/C22H24N4O/c1-14-6-22(24)26-21-11-16(4-5-20(14)21)13-27-19-9-17(7-15(2)25-3)8-18(10-19)12-23/h4-6,8-11,15,25H,7,13H2,1-3H3,(H2,24,26)/t15-/m0/s1
定義日:2017-02-02
最終更新日:2017-04-28
公開日:2017-05-03
識別子（ID）:3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2S)-2-(methylamino)propyl]benzonitrile
VT2
VT2
表記:(R)-4-((4-((6-(2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1H-tetrazol-1-yl)propyl)pyridin-3-yl)ethynyl)phenoxy)methyl)benzonitrile
組成式:C31 H22 F4 N6 O2
SMILES:O[C](Cn1cnnn1)(c2ccc(F)cc2F)C(F)(F)c3ccc(C=Cc4ccc(OCc5ccc(cc5)C#N)cc4)cn3
InChi:InChI=1S/C31H22F4N6O2/c32-25-10-13-27(28(33)15-25)30(42,19-41-20-38-39-40-41)31(34,35)29-14-9-23(17-37-29)4-1-21-7-11-26(12-8-21)43-18-24-5-2-22(16-36)3-6-24/h1-15,17,20,42H,18-19H2/t30-/m0/s1
定義日:2015-12-17
最終更新日:2017-04-21
公開日:2017-04-26
識別子（ID）:4-[[4-[2-[6-[(2R)-2-[2,4-bis(fluoranyl)phenyl]-1,1-bis(fluoranyl)-2-oxidanyl-3-(1,2,3,4-tetrazol-1-yl)propyl]pyridin-3-yl]ethenyl]phenoxy]methyl]benzenecarbonitrile
77T
77T
表記:2-fluoro-4-[(2S,3S)-3-hydroxy-2,3-dimethylpyrrolidin-1-yl]-3-methylbenzonitrile
組成式:C14 H17 F N2 O
SMILES:C1CC(C)(C(C)N1c2c(c(c(cc2)C#N)F)C)O
InChi:InChI=1S/C14H17FN2O/c1-9-12(5-4-11(8-16)13(9)15)17-7-6-14(3,18)10(17)2/h4-5,10,18H,6-7H2,1-3H3/t10-,14-/m0/s1
定義日:2016-09-08
最終更新日:2017-04-21
公開日:2017-04-26
識別子（ID）:2-fluoro-4-[(2S,3S)-3-hydroxy-2,3-dimethylpyrrolidin-1-yl]-3-methylbenzonitrile
77U
77U
表記:2-chloro-4-[(2S,3S)-3-hydroxy-2-methylpyrrolidin-1-yl]-3-methylbenzonitrile
組成式:C13 H15 Cl N2 O
SMILES:C1(O)C(C)N(CC1)c2c(c(c(cc2)C#N)Cl)C
InChi:InChI=1S/C13H15ClN2O/c1-8-11(4-3-10(7-15)13(8)14)16-6-5-12(17)9(16)2/h3-4,9,12,17H,5-6H2,1-2H3/t9-,12-/m0/s1
定義日:2016-09-08
最終更新日:2017-04-21
公開日:2017-04-26
識別子（ID）:2-chloro-4-[(2S,3S)-3-hydroxy-2-methylpyrrolidin-1-yl]-3-methylbenzonitrile
7K9
7K9
表記:N,N'-(butane-1,4-diyl)bis(N-{3-[(2,3-dihydroxybenzene-1-carbonyl)amino]propyl}-2,3-dihydroxybenzamide)
組成式:C38 H42 N4 O12
SMILES:C(N(C(c1cccc(c1O)O)=O)CCCCN(C(c2cccc(c2O)O)=O)CCCNC(c3cccc(c3O)O)=O)CCNC(c4cccc(O)c4O)=O
InChi:InChI=1S/C38H42N4O12/c43-27-13-3-9-23(31(27)47)35(51)39-17-7-21-41(37(53)25-11-5-15-29(45)33(25)49)19-1-2-20-42(38(54)26-12-6-16-30(46)34(26)50)22-8-18-40-36(52)24-10-4-14-28(44)32(24)48/h3-6,9-16,43-50H,1-2,7-8,17-22H2,(H,39,51)(H,40,52)
定義日:2016-11-04
最終更新日:2017-04-21
公開日:2017-04-26
識別子（ID）:N,N'-(butane-1,4-diyl)bis(N-{3-[(2,3-dihydroxybenzene-1-carbonyl)amino]propyl}-2,3-dihydroxybenzamide)
128
128
表記:SPIRO(2,4,6-TRINITROBENZENE[1,2A]-2O',3O'-METHYLENE-ADENINE-TRIPHOSPHATE
組成式:C16 H17 N8 O19 P3
SMILES:P(=O)(O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(C2C1OC3(O2)C(=C/C(C=C3[N+](=O)[O-])=[N+](/O)[O-])[N+](=O)[O-])n4cnc5c(N)ncnc45
InChi:InChI=1S/C16H17N8O19P3/c17-13-10-14(19-4-18-13)21(5-20-10)15-12-11(7(39-15)3-38-45(34,35)43-46(36,37)42-44(31,32)33)40-16(41-12)8(23(27)28)1-6(22(25)26)2-9(16)24(29)30/h1-2,4-5,7,11-12,15H,3H2,(H,25,26)(H,34,35)(H,36,37)(H2,17,18,19)(H2,31,32,33)/t7-,11-,12-,15-/m1/s1
定義日:2001-02-28
最終更新日:2017-04-18
識別子（ID）:2',3'-O-{(1R)-4-[hydroxy(oxo)-lambda~5~-azanylidene]-2,6-dinitrocyclohexa-2,5-diene-1,1-diyl}adenosine 5'-(tetrahydrogen triphosphate)
88G
88G
表記:Nalpha-(benzenecarbonyl)-N-(2-methylphenyl)-D-phenylalaninamide
組成式:C23 H22 N2 O2
SMILES:Cc1ccccc1NC(=O)C(Cc2ccccc2)NC(=O)c3ccccc3
InChi:InChI=1S/C23H22N2O2/c1-17-10-8-9-15-20(17)24-23(27)21(16-18-11-4-2-5-12-18)25-22(26)19-13-6-3-7-14-19/h2-15,21H,16H2,1H3,(H,24,27)(H,25,26)/t21-/m1/s1
定義日:2017-01-11
最終更新日:2017-04-07
公開日:2017-04-12
識別子（ID）:Nalpha-(benzenecarbonyl)-N-(2-methylphenyl)-D-phenylalaninamide
6OR
6OR
表記:3,5-dichloro-4-hydroxybenzene-1-sulfonic acid
組成式:C6 H4 Cl2 O4 S
SMILES:c1c(c(c(cc1S(O)(=O)=O)Cl)O)Cl
InChi:InChI=1S/C6H4Cl2O4S/c7-4-1-3(13(10,11)12)2-5(8)6(4)9/h1-2,9H,(H,10,11,12)
定義日:2016-05-16
最終更新日:2017-03-31
公開日:2017-04-05
識別子（ID）:3,5-dichloro-4-hydroxybenzene-1-sulfonic acid
6OT
6OT
表記:3,5-dichlorobenzene-1-sulfonamide
組成式:C6 H5 Cl2 N O2 S
SMILES:NS(c1cc(cc(c1)Cl)Cl)(=O)=O
InChi:InChI=1S/C6H5Cl2NO2S/c7-4-1-5(8)3-6(2-4)12(9,10)11/h1-3H,(H2,9,10,11)
定義日:2016-05-16
最終更新日:2017-03-31
公開日:2017-04-05
識別子（ID）:3,5-dichlorobenzene-1-sulfonamide
8WV
8WV
表記:dichloro[(1,2,3,4,5,6-eta)-3-methyl-6-(propan-2-yl)benzene-1,2,4,5-tetrayl]osmium
組成式:C10 H10 Cl2 Os
SMILES:CC(C6=5C=1[Os]4326(Cl)(C=1C2(C)=C3C4=5)Cl)C
InChi:InChI=1S/C10H10.2ClH.Os/c1-8(2)10-6-4-9(3)5-7-10
定義日:2017-03-14
最終更新日:2017-03-28
公開日:2017-04-02
識別子（ID）:dichloro[(1,2,3,4,5,6-eta)-3-methyl-6-(propan-2-yl)benzene-1,2,4,5-tetrayl]osmium
6CC
6CC
表記:5-(2-amino-1,3-thiazol-4-yl)-2-chlorobenzene-1-sulfonamide
組成式:C9 H8 Cl N3 O2 S2
SMILES:c2c(c1cc(c(Cl)cc1)S(=O)(=O)N)nc(N)s2
InChi:InChI=1S/C9H8ClN3O2S2/c10-6-2-1-5(3-8(6)17(12,14)15)7-4-16-9(11)13-7/h1-4H,(H2,11,13)(H2,12,14,15)
定義日:2016-03-10
最終更新日:2017-03-24
公開日:2017-03-29
識別子（ID）:5-(2-amino-1,3-thiazol-4-yl)-2-chlorobenzene-1-sulfonamide
6E1
6E1
表記:3-deoxy-3-[(2,3,5,6-tetrafluoro-4-methoxybenzene-1-carbonyl)amino]-beta-D-galactopyranosyl 3-deoxy-3-[(2,3,5,6-tetrafluoro-4-methoxybenzene-1-carbonyl)amino]-1-thio-beta-D-galactopyranoside
組成式:C28 H28 F8 N2 O12 S
SMILES:c4(c(OC)c(F)c(c(C(NC3C(C(SC2C(C(NC(c1c(F)c(c(OC)c(F)c1F)F)=O)C(O)C(O2)CO)O)OC(C3O)CO)O)=O)c4F)F)F
InChi:InChI=1S/C28H28F8N2O12S/c1-47-23-13(33)9(29)7(10(30)14(23)34)25(45)37-17-19(41)5(3-39)49-27(21(17)43)51-28-22(44)18(20(42)6(4-40)50-28)38-26(46)8-11(31)15(35)24(48-2)16(36)12(8)32/h5-6,17-22,27-28,39-44H,3-4H2,1-2H3,(H,37,45)(H,38,46)/t5-,6-,17+,18+,19+,20+,21-,22-,27+,28+/m1/s1
定義日:2016-03-18
最終更新日:2017-03-24
公開日:2017-03-29
識別子（ID）:3-deoxy-3-[(2,3,5,6-tetrafluoro-4-methoxybenzene-1-carbonyl)amino]-beta-D-galactopyranosyl 3-deoxy-3-[(2,3,5,6-tetrafluoro-4-methoxybenzene-1-carbonyl)amino]-1-thio-beta-D-galactopyranoside
6LJ
6LJ
表記:2-(4-{[3-(piperidin-1-yl)propyl]amino}quinolin-2-yl)benzonitrile
組成式:C24 H26 N4
SMILES:C1CCN(CC1)CCCNc4c2c(cccc2)nc(c3ccccc3C#N)c4
InChi:InChI=1S/C24H26N4/c25-18-19-9-2-3-10-20(19)24-17-23(21-11-4-5-12-22(21)27-24)26-13-8-16-28-14-6-1-7-15-28/h2-5,9-12,17H,1,6-8,13-16H2,(H,26,27)
定義日:2016-05-02
最終更新日:2017-03-24
公開日:2017-03-29
識別子（ID）:2-(4-{[3-(piperidin-1-yl)propyl]amino}quinolin-2-yl)benzonitrile
6PX
6PX
表記:methyl N-[4-amino-3-(L-arginylamino)benzene-1-carbonyl]-L-tyrosinate
組成式:C23 H31 N7 O5
SMILES:C(CCCNC(N)=N)(C(Nc1c(N)ccc(c1)C(NC(C(=O)OC)Cc2ccc(cc2)O)=O)=O)N
InChi:InChI=1S/C23H31N7O5/c1-35-22(34)19(11-13-4-7-15(31)8-5-13)30-20(32)14-6-9-16(24)18(12-14)29-21(33)17(25)3-2-10-28-23(26)27/h4-9,12,17,19,31H,2-3,10-11,24-25H2,1H3,(H,29,33)(H,30,32)(H4,26,27,28)/t17-,19-/m0/s1
定義日:2016-05-19
最終更新日:2017-03-24
公開日:2017-03-29
識別子（ID）:methyl N-[4-amino-3-(L-arginylamino)benzene-1-carbonyl]-L-tyrosinate
8E1
8E1
表記:4-{[(Z)-(7-oxo-6,7-dihydro-8H-[1,3]thiazolo[5,4-e]indol-8-ylidene)methyl]amino}benzene-1-sulfonamide
組成式:C16 H12 N4 O3 S2
SMILES:c1cc(ccc1S(=O)(=O)N)NC=C4c2c(ccc3ncsc23)NC4=O
InChi:InChI=1S/C16H12N4O3S2/c17-25(22,23)10-3-1-9(2-4-10)18-7-11-14-12(20-16(11)21)5-6-13-15(14)24-8-19-13/h1-8,18H,(H,20,21)(H2,17,22,23)/b11-7-
定義日:2017-01-26
最終更新日:2017-03-24
公開日:2017-03-29
識別子（ID）:4-{[(Z)-(7-oxo-6,7-dihydro-8H-[1,3]thiazolo[5,4-e]indol-8-ylidene)methyl]amino}benzene-1-sulfonamide
LD6
LD6
表記:N-(6-Amino-1-(3-fluorobenzyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-methylbenzenesulfonamide
組成式:C18 H17 F N4 O4 S
SMILES:CN(C1=C(N)N(Cc2cccc(F)c2)C(=O)NC1=O)[S](=O)(=O)c3ccccc3
InChi:InChI=1S/C18H17FN4O4S/c1-22(28(26,27)14-8-3-2-4-9-14)15-16(20)23(18(25)21-17(15)24)11-12-6-5-7-13(19)10-12/h2-10H,11,20H2,1H3,(H,21,24,25)
定義日:2016-03-07
最終更新日:2017-03-17
公開日:2017-03-22
識別子（ID）:N-[6-azanyl-1-[(3-fluorophenyl)methyl]-2,4-bis(oxidanylidene)pyrimidin-5-yl]-N-methyl-benzenesulfonamide

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件を2024-07-10に公開中

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