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3X5
3X5
表記:(2S)-2-({[(3R,4aS,8aR)-2-(biphenyl-4-ylcarbonyl)decahydroisoquinolin-3-yl]methyl}amino)-3-(1H-imidazol-5-yl)propanal
組成式:C29 H34 N4 O2
SMILES:O=CC(NCC3N(C(=O)c2ccc(c1ccccc1)cc2)CC4CCCCC4C3)Cc5cncn5
InChi:InChI=1S/C29H34N4O2/c34-19-27(15-26-16-30-20-32-26)31-17-28-14-24-8-4-5-9-25(24)18-33(28)29(35)23-12-10-22(11-13-23)21-6-2-1-3-7-21/h1-3,6-7,10-13,16,19-20,24-25,27-28,31H,4-5,8-9,14-15,17-18H2,(H,30,32)/t24-,25-,27-,28+/m0/s1
定義日:2014-12-03
最終更新日:2015-02-13
公開日:2015-02-18
識別子（ID）:(2S)-2-({[(3R,4aS,8aR)-2-(biphenyl-4-ylcarbonyl)decahydroisoquinolin-3-yl]methyl}amino)-3-(1H-imidazol-5-yl)propanal
3Y3
3Y3
表記:1-{(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl}-3-[2-(aminomethyl)-5-chlorobenzyl]urea
組成式:C27 H26 Cl2 N8 O
SMILES:Clc1cc(c(cc1)CN)CNC(=O)NC(c4nc(c2ccc3c(c2)nnc3N)c(Cl)n4)Cc5ccccc5
InChi:InChI=1S/C27H26Cl2N8O/c28-19-8-6-17(13-30)18(11-19)14-32-27(38)33-22(10-15-4-2-1-3-5-15)26-34-23(24(29)35-26)16-7-9-20-21(12-16)36-37-25(20)31/h1-9,11-12,22H,10,13-14,30H2,(H,34,35)(H3,31,36,37)(H2,32,33,38)/t22-/m0/s1
定義日:2014-12-09
最終更新日:2015-02-13
公開日:2015-02-18
識別子（ID）:1-{(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl}-3-[2-(aminomethyl)-5-chlorobenzyl]urea
3Y4
3Y4
表記:methyl (4-{4-chloro-2-[(1S)-1-({3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]propanoyl}amino)-2-phenylethyl]-1H-imidazol-5-yl}phenyl)carbamate
組成式:C29 H26 Cl2 N8 O3
SMILES:O=C(OC)Nc1ccc(cc1)c2c(Cl)nc(n2)C(NC(=O)CCc3cc(Cl)ccc3n4nnnc4)Cc5ccccc5
InChi:InChI=1S/C29H26Cl2N8O3/c1-42-29(41)33-22-11-7-19(8-12-22)26-27(31)36-28(35-26)23(15-18-5-3-2-4-6-18)34-25(40)14-9-20-16-21(30)10-13-24(20)39-17-32-37-38-39/h2-8,10-13,16-17,23H,9,14-15H2,1H3,(H,33,41)(H,34,40)(H,35,36)/t23-/m0/s1
定義日:2014-12-09
最終更新日:2015-02-13
公開日:2015-02-18
識別子（ID）:methyl (4-{4-chloro-2-[(1S)-1-({3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]propanoyl}amino)-2-phenylethyl]-1H-imidazol-5-yl}phenyl)carbamate
3Y5
3Y5
表記:1-{(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl}-3-[5-chloro-2-(1H-tetrazol-1-yl)benzyl]urea
組成式:C27 H23 Cl2 N11 O
SMILES:Clc2cc(c(n1nnnc1)cc2)CNC(=O)NC(c5nc(c3ccc4c(c3)nnc4N)c(Cl)n5)Cc6ccccc6
InChi:InChI=1S/C27H23Cl2N11O/c28-18-7-9-22(40-14-32-38-39-40)17(11-18)13-31-27(41)33-21(10-15-4-2-1-3-5-15)26-34-23(24(29)35-26)16-6-8-19-20(12-16)36-37-25(19)30/h1-9,11-12,14,21H,10,13H2,(H,34,35)(H3,30,36,37)(H2,31,33,41)/t21-/m0/s1
定義日:2014-12-09
最終更新日:2015-02-13
公開日:2015-02-18
識別子（ID）:1-{(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl}-3-[5-chloro-2-(1H-tetrazol-1-yl)benzyl]urea
3YU
3YU
表記:(2E)-N-{(1S)-1-[4-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-2-phenylethyl}-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enamide
組成式:C28 H23 Cl N10 O
SMILES:Clc2cc(c(n1nnnc1)cc2)C=CC(=O)NC(c5nc(c3ccc4c(c3)nnc4N)cn5)Cc6ccccc6
InChi:InChI=1S/C28H23ClN10O/c29-20-8-10-25(39-16-32-37-38-39)19(13-20)7-11-26(40)33-23(12-17-4-2-1-3-5-17)28-31-15-24(34-28)18-6-9-21-22(14-18)35-36-27(21)30/h1-11,13-16,23H,12H2,(H,31,34)(H,33,40)(H3,30,35,36)/b11-7+/t23-/m0/s1
定義日:2014-12-10
最終更新日:2015-02-13
公開日:2015-02-18
識別子（ID）:(2E)-N-{(1S)-1-[4-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-2-phenylethyl}-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enamide
70X
70X
表記:N-benzyl-3-{[(2Z,4S)-2-imino-4-methyl-6-oxo-4-(propan-2-yl)tetrahydropyrimidin-1(2H)-yl]methyl}benzamide
組成式:C23 H28 N4 O2
SMILES:O=C(NCc1ccccc1)c2cc(ccc2)CN3C(=[N@H])NC(CC3=O)(C)C(C)C
InChi:InChI=1S/C23H28N4O2/c1-16(2)23(3)13-20(28)27(22(24)26-23)15-18-10-7-11-19(12-18)21(29)25-14-17-8-5-4-6-9-17/h4-12,16H,13-15H2,1-3H3,(H2,24,26)(H,25,29)/t23-/m0/s1
定義日:2015-02-10
最終更新日:2015-02-13
公開日:2015-02-18
識別子（ID）:N-benzyl-3-{[(2Z,4S)-2-imino-4-methyl-6-oxo-4-(propan-2-yl)tetrahydropyrimidin-1(2H)-yl]methyl}benzamide
70Y
70Y
表記:(2Z,6S)-2-imino-6-methyl-3-{3-[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]benzyl}-6-(propan-2-yl)tetrahydropyrimidin-4(1H)-one
組成式:C25 H30 N4 O2
SMILES:O=C4N(c1cc(ccc1)CN2C(=[N@H])NC(CC2=O)(C)C(C)C)CC(c3ccccc3)C4
InChi:InChI=1S/C25H30N4O2/c1-17(2)25(3)14-23(31)29(24(26)27-25)15-18-8-7-11-21(12-18)28-16-20(13-22(28)30)19-9-5-4-6-10-19/h4-12,17,20H,13-16H2,1-3H3,(H2,26,27)/t20-,25-/m0/s1
定義日:2015-02-10
最終更新日:2015-02-13
公開日:2015-02-18
識別子（ID）:(2Z,6S)-2-imino-6-methyl-3-{3-[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]benzyl}-6-(propan-2-yl)tetrahydropyrimidin-4(1H)-one
36Y
36Y
表記:4-(4-bromophenyl)-1H-imidazole
組成式:C9 H7 Br N2
SMILES:Brc2ccc(c1ncnc1)cc2
InChi:InChI=1S/C9H7BrN2/c10-8-3-1-7(2-4-8)9-5-11-6-12-9/h1-6H,(H,11,12)
定義日:2014-06-27
最終更新日:2015-02-13
公開日:2015-02-18
識別子（ID）:4-(4-bromophenyl)-1H-imidazole
3A7
3A7
表記:(2S)-2-({[(3S,4aR,8aS)-2-(4-bromobenzoyl)decahydroisoquinolin-3-yl]methyl}amino)-3-(1H-imidazol-5-yl)propanal
組成式:C23 H29 Br N4 O2
SMILES:Brc1ccc(cc1)C(=O)N3C(CC2C(CCCC2)C3)CNC(C=O)Cc4cncn4
InChi:InChI=1S/C23H29BrN4O2/c24-19-7-5-16(6-8-19)23(30)28-13-18-4-2-1-3-17(18)9-22(28)12-26-21(14-29)10-20-11-25-15-27-20/h5-8,11,14-15,17-18,21-22,26H,1-4,9-10,12-13H2,(H,25,27)/t17-,18-,21+,22+/m1/s1
定義日:2014-07-15
最終更新日:2015-02-13
公開日:2015-02-18
識別子（ID）:(2S)-2-({[(3S,4aR,8aS)-2-(4-bromobenzoyl)decahydroisoquinolin-3-yl]methyl}amino)-3-(1H-imidazol-5-yl)propanal
3BL
3BL
表記:(2S)-2-({[(3S,4aR,8aS)-2-(biphenyl-4-ylcarbonyl)decahydroisoquinolin-3-yl]methyl}amino)-3-(1H-imidazol-5-yl)propanal
組成式:C29 H34 N4 O2
SMILES:O=CC(NCC3N(C(=O)c2ccc(c1ccccc1)cc2)CC4CCCCC4C3)Cc5cncn5
InChi:InChI=1S/C29H34N4O2/c34-19-27(15-26-16-30-20-32-26)31-17-28-14-24-8-4-5-9-25(24)18-33(28)29(35)23-12-10-22(11-13-23)21-6-2-1-3-7-21/h1-3,6-7,10-13,16,19-20,24-25,27-28,31H,4-5,8-9,14-15,17-18H2,(H,30,32)/t24-,25-,27+,28+/m1/s1
定義日:2014-07-18
最終更新日:2015-02-13
公開日:2015-02-18
識別子（ID）:(2S)-2-({[(3S,4aR,8aS)-2-(biphenyl-4-ylcarbonyl)decahydroisoquinolin-3-yl]methyl}amino)-3-(1H-imidazol-5-yl)propanal
3KQ
3KQ
表記:N-benzyl-2-{6-[(3,5-dichloropyridin-4-yl)acetyl]-2,3-dimethoxyphenoxy}acetamide
組成式:C24 H22 Cl2 N2 O5
SMILES:Clc1c(c(Cl)cnc1)CC(=O)c3ccc(OC)c(OC)c3OCC(=O)NCc2ccccc2
InChi:InChI=1S/C24H22Cl2N2O5/c1-31-21-9-8-16(20(29)10-17-18(25)12-27-13-19(17)26)23(24(21)32-2)33-14-22(30)28-11-15-6-4-3-5-7-15/h3-9,12-13H,10-11,14H2,1-2H3,(H,28,30)
定義日:2014-09-05
最終更新日:2015-02-12
公開日:2014-10-08
識別子（ID）:N-benzyl-2-{6-[(3,5-dichloropyridin-4-yl)acetyl]-2,3-dimethoxyphenoxy}acetamide
XJ8
XJ8
表記:N-[(1S)-2-[(2-amino-5-quinolyl)methylamino]-1-benzyl-2-oxo-ethyl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide
組成式:C29 H25 N5 O4
SMILES:O=C(NCc2c1ccc(nc1ccc2)N)C(NC(=O)c4ccc3c(C(O)=CC(=O)N3)c4)Cc5ccccc5
InChi:InChI=1S/C29H25N5O4/c30-26-12-10-20-19(7-4-8-22(20)32-26)16-31-29(38)24(13-17-5-2-1-3-6-17)34-28(37)18-9-11-23-21(14-18)25(35)15-27(36)33-23/h1-12,14-15,24H,13,16H2,(H2,30,32)(H,31,38)(H,34,37)(H2,33,35,36)/t24-/m0/s1
定義日:2014-02-26
最終更新日:2015-02-06
公開日:2015-02-11
識別子（ID）:N-[(2S)-1-{[(2-aminoquinolin-5-yl)methyl]amino}-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1,2-dihydroquinoline-6-carboxamide
O23
O23
表記:N-cyclopropyl-4-{8-[(thiophen-2-ylmethyl)amino]imidazo[1,2-a]pyrazin-3-yl}benzamide
組成式:C21 H19 N5 O S
SMILES:O=C(NC1CC1)c2ccc(cc2)c3cnc4c(nccn34)NCc5sccc5
InChi:InChI=1S/C21H19N5OS/c27-21(25-16-7-8-16)15-5-3-14(4-6-15)18-13-24-20-19(22-9-10-26(18)20)23-12-17-2-1-11-28-17/h1-6,9-11,13,16H,7-8,12H2,(H,22,23)(H,25,27)
定義日:2014-10-02
最終更新日:2015-02-06
公開日:2015-02-11
識別子（ID）:N-cyclopropyl-4-{8-[(thiophen-2-ylmethyl)amino]imidazo[1,2-a]pyrazin-3-yl}benzamide
ZBF
ZBF
表記:L-gamma-glutamyl-N-(3-ethynylphenyl)-N-hydroxy-L-glutaminylglycine
組成式:C20 H24 N4 O8
SMILES:O=C(O)C(N)CCC(=O)NC(C(=O)NCC(=O)O)CCC(=O)N(O)c1cc(C#C)ccc1
InChi:InChI=1S/C20H24N4O8/c1-2-12-4-3-5-13(10-12)24(32)17(26)9-7-15(19(29)22-11-18(27)28)23-16(25)8-6-14(21)20(30)31/h1,3-5,10,14-15,32H,6-9,11,21H2,(H,22,29)(H,23,25)(H,27,28)(H,30,31)/t14-,15-/m0/s1
定義日:2014-05-19
最終更新日:2015-02-06
公開日:2015-02-11
識別子（ID）:L-gamma-glutamyl-N-(3-ethynylphenyl)-N-hydroxy-L-glutaminylglycine
O43
O43
表記:4-{6-(cyclohexylamino)-8-[(tetrahydro-2H-pyran-4-ylmethyl)amino]imidazo[1,2-b]pyridazin-3-yl}-N-cyclopropylbenzamide
組成式:C28 H36 N6 O2
SMILES:O=C(NC1CC1)c2ccc(cc2)c4cnc5c(NCC3CCOCC3)cc(nn45)NC6CCCCC6
InChi:InChI=1S/C28H36N6O2/c35-28(32-23-10-11-23)21-8-6-20(7-9-21)25-18-30-27-24(29-17-19-12-14-36-15-13-19)16-26(33-34(25)27)31-22-4-2-1-3-5-22/h6-9,16,18-19,22-23,29H,1-5,10-15,17H2,(H,31,33)(H,32,35)
定義日:2014-10-02
最終更新日:2015-02-06
公開日:2015-02-11
識別子（ID）:4-{6-(cyclohexylamino)-8-[(tetrahydro-2H-pyran-4-ylmethyl)amino]imidazo[1,2-b]pyridazin-3-yl}-N-cyclopropylbenzamide
QNZ
QNZ
表記:(E)-3-(2-(4-cyanostyryl)-4-oxoquinazolin-3(4H)-yl)benzoic acid
組成式:C24 H15 N3 O3
SMILES:O=C(O)c1cc(ccc1)N3C(=Nc2c(cccc2)C3=O)C=Cc4ccc(C#N)cc4
InChi:InChI=1S/C24H15N3O3/c25-15-17-10-8-16(9-11-17)12-13-22-26-21-7-2-1-6-20(21)23(28)27(22)19-5-3-4-18(14-19)24(29)30/h1-14H,(H,29,30)/b13-12+
定義日:2013-12-21
最終更新日:2015-02-06
公開日:2015-02-11
識別子（ID）:3-{2-[(E)-2-(4-cyanophenyl)ethenyl]-4-oxoquinazolin-3(4H)-yl}benzoic acid
R9B
R9B
表記:N-[(1S)-1-benzyl-2-[(6-chloro-2-oxo-1H-quinolin-4-yl)methylamino]-2-oxo-ethyl]-4-hydroxy-2-oxo-1H-quinoline-6-carbo
組成式:C29 H23 Cl N4 O5
SMILES:Clc1ccc2c(c1)C(=CC(=O)N2)CNC(=O)C(NC(=O)c4ccc3c(C(O)=CC(=O)N3)c4)Cc5ccccc5
InChi:InChI=1S/C29H23ClN4O5/c30-19-7-9-22-20(13-19)18(12-26(36)32-22)15-31-29(39)24(10-16-4-2-1-3-5-16)34-28(38)17-6-8-23-21(11-17)25(35)14-27(37)33-23/h1-9,11-14,24H,10,15H2,(H,31,39)(H,32,36)(H,34,38)(H2,33,35,37)/t24-/m0/s1
定義日:2014-02-26
最終更新日:2015-02-06
公開日:2015-02-11
識別子（ID）:N-[(2S)-1-{[(6-chloro-2-oxo-1,2-dihydroquinolin-4-yl)methyl]amino}-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1,2-dihydroquinoline-6-carboxamide
OTJ
OTJ
表記:Methyl N-[4-[5-chloro-2-[[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]methyl]-1H-imidazol-4-yl]phenyl]carbamate
組成式:C22 H22 Cl2 N8 O3
SMILES:O=C(OC)Nc1ccc(cc1)c2nc(nc2Cl)CNC(=O)CCc3cc(Cl)ccc3N4C=NNN4
InChi:InChI=1S/C22H22Cl2N8O3/c1-35-22(34)27-16-6-2-13(3-7-16)20-21(24)29-18(28-20)11-25-19(33)9-4-14-10-15(23)5-8-17(14)32-12-26-30-31-32/h2-3,5-8,10,12,30-31H,4,9,11H2,1H3,(H,25,33)(H,27,34)(H,28,29)
定義日:2014-02-26
最終更新日:2015-02-06
公開日:2015-02-11
識別子（ID）:methyl (4-{5-chloro-2-[({3-[5-chloro-2-(2,3-dihydro-1H-tetrazol-1-yl)phenyl]propanoyl}amino)methyl]-1H-imidazol-4-yl}phenyl)carbamate
OTM
OTM
表記:(2S)-2-[[(E)-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenyl-N-[4-(1H-1,2,3,4-tetrazol-5-yl)phenyl]propanamide
組成式:C26 H21 Cl N10 O2
SMILES:Clc2cc(c(n1nnnc1)cc2)C=CC(=O)NC(C(=O)Nc4ccc(c3nnnn3)cc4)Cc5ccccc5
InChi:InChI=1S/C26H21ClN10O2/c27-20-9-12-23(37-16-28-33-36-37)19(15-20)8-13-24(38)30-22(14-17-4-2-1-3-5-17)26(39)29-21-10-6-18(7-11-21)25-31-34-35-32-25/h1-13,15-16,22H,14H2,(H,29,39)(H,30,38)(H,31,32,34,35)/b13-8+/t22-/m0/s1
定義日:2014-02-26
最終更新日:2015-02-06
公開日:2015-02-11
識別子（ID）:Nalpha-{(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}-N-[4-(1H-tetrazol-5-yl)phenyl]-L-phenylalaninamide
RP8
RP8
表記:5-(aminomethyl)quinolin-2-amine
組成式:C10 H11 N3
SMILES:n1c(ccc2c(cccc12)CN)N
InChi:InChI=1S/C10H11N3/c11-6-7-2-1-3-9-8(7)4-5-10(12)13-9/h1-5H,6,11H2,(H2,12,13)
定義日:2014-02-26
最終更新日:2015-02-06
公開日:2015-02-11
識別子（ID）:5-(aminomethyl)quinolin-2-amine
0TU
0TU
表記:6-chloroquinolin-2(1H)-one
組成式:C9 H6 Cl N O
SMILES:Clc2ccc1c(C=CC(=O)N1)c2
InChi:InChI=1S/C9H6ClNO/c10-7-2-3-8-6(5-7)1-4-9(12)11-8/h1-5H,(H,11,12)
定義日:2014-02-25
最終更新日:2015-02-06
公開日:2015-02-11
識別子（ID）:6-chloroquinolin-2(1H)-one
7DM
7DM
表記:4-hydroxy-2-oxo-1,2-dihydroquinoline-6-carboxylic acid
組成式:C10 H7 N O4
SMILES:O=C(O)c2ccc1c(C(O)=CC(=O)N1)c2
InChi:InChI=1S/C10H7NO4/c12-8-4-9(13)11-7-2-1-5(10(14)15)3-6(7)8/h1-4H,(H,14,15)(H2,11,12,13)
定義日:2014-02-26
最終更新日:2015-02-06
公開日:2015-02-11
識別子（ID）:4-hydroxy-2-oxo-1,2-dihydroquinoline-6-carboxylic acid
MVN
MVN
表記:6-chloro-4-methyl-1H-quinolin-2-one
組成式:C10 H8 Cl N O
SMILES:Clc2ccc1c(C(=CC(=O)N1)C)c2
InChi:InChI=1S/C10H8ClNO/c1-6-4-10(13)12-9-3-2-7(11)5-8(6)9/h2-5H,1H3,(H,12,13)
定義日:2014-02-26
最終更新日:2015-02-06
公開日:2015-02-11
識別子（ID）:6-chloro-4-methylquinolin-2(1H)-one
5GS
5GS
表記:2'-C-methyluridine 5'-(trihydrogen diphosphate)
組成式:C10 H16 N2 O12 P2
SMILES:O=P(O)(O)OP(=O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)C(O)(C2O)C
InChi:InChI=1S/C10H16N2O12P2/c1-10(16)7(14)5(4-22-26(20,21)24-25(17,18)19)23-8(10)12-3-2-6(13)11-9(12)15/h2-3,5,7-8,14,16H,4H2,1H3,(H,20,21)(H,11,13,15)(H2,17,18,19)/t5-,7-,8-,10-/m1/s1
定義日:2014-10-30
最終更新日:2015-02-06
公開日:2015-02-11
識別子（ID）:2'-C-methyluridine 5'-(trihydrogen diphosphate)
3SR
3SR
表記:8-{[4-(furan-2-ylcarbonyl)piperazin-1-yl]methyl}-1,3-dimethyl-7-(3-methylbutyl)-3,7-dihydro-1H-purine-2,6-dione
組成式:C22 H30 N6 O4
SMILES:O=C(N3CCN(Cc2nc1N(C(=O)N(C(=O)c1n2CCC(C)C)C)C)CC3)c4occc4
InChi:InChI=1S/C22H30N6O4/c1-15(2)7-8-28-17(23-19-18(28)21(30)25(4)22(31)24(19)3)14-26-9-11-27(12-10-26)20(29)16-6-5-13-32-16/h5-6,13,15H,7-12,14H2,1-4H3
定義日:2014-10-20
最終更新日:2015-02-06
公開日:2015-02-11
識別子（ID）:8-{[4-(furan-2-ylcarbonyl)piperazin-1-yl]methyl}-1,3-dimethyl-7-(3-methylbutyl)-3,7-dihydro-1H-purine-2,6-dione

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件を2024-08-07に公開中

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