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JZJ
JZJ
表記:(3S)-3-[4-(4-bromophenyl)-1H-imidazol-2-yl]-1,2,3,4-tetrahydroisoquinoline
組成式:C18 H16 Br N3
SMILES:Brc1ccc(cc1)c2nc(nc2)C4NCc3ccccc3C4
InChi:InChI=1S/C18H16BrN3/c19-15-7-5-12(6-8-15)17-11-21-18(22-17)16-9-13-3-1-2-4-14(13)10-20-16/h1-8,11,16,20H,9-10H2,(H,21,22)/t16-/m0/s1
定義日:2009-10-05
最終更新日:2011-06-04
識別子（ID）:(3S)-3-[4-(4-bromophenyl)-1H-imidazol-2-yl]-1,2,3,4-tetrahydroisoquinoline
AAA
AAA
表記:(2-ACETYL-5-METHYLANILINO)(2,6-DIBROMOPHENYL)ACETAMIDE
組成式:C17 H16 Br2 N2 O2
SMILES:Brc1cccc(Br)c1C(Nc2cc(ccc2C(=O)C)C)C(=O)N
InChi:InChI=1S/C17H16Br2N2O2/c1-9-6-7-11(10(2)22)14(8-9)21-16(17(20)23)15-12(18)4-3-5-13(15)19/h3-8,16,21H,1-2H3,(H2,20,23)/t16-/m0/s1
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:(2S)-2-[(2-acetyl-5-methylphenyl)amino]-2-(2,6-dibromophenyl)ethanamide
AAP
AAP
表記:ALPHA-(2,6-DICHLOROPHENYL)-ALPHA-(2-ACETYL-5-METHYLANILINO)ACETAMIDE
組成式:C17 H16 Cl2 N2 O2
SMILES:Clc1cccc(Cl)c1C(Nc2cc(ccc2C(=O)C)C)C(=O)N
InChi:InChI=1S/C17H16Cl2N2O2/c1-9-6-7-11(10(2)22)14(8-9)21-16(17(20)23)15-12(18)4-3-5-13(15)19/h3-8,16,21H,1-2H3,(H2,20,23)/t16-/m0/s1
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:(2S)-2-[(2-acetyl-5-methylphenyl)amino]-2-(2,6-dichlorophenyl)ethanamide
AIS
AIS
表記:5-AMINOIMIDAZOLE RIBONUCLEOSIDE
組成式:C8 H13 N3 O4
SMILES:n1cc(n(c1)C2OC(C(O)C2O)CO)N
InChi:InChI=1S/C8H13N3O4/c9-5-1-10-3-11(5)8-7(14)6(13)4(2-12)15-8/h1,3-4,6-8,12-14H,2,9H2/t4-,6-,7-,8-/m1/s1
定義日:2004-10-05
最終更新日:2011-06-04
識別子（ID）:1-beta-D-ribofuranosyl-1H-imidazol-5-amine
ALG
ALG
表記:4-carbamimidamidobutanoic acid
組成式:C5 H11 N3 O2
SMILES:O=C(O)CCCNC(=[N@H])N
InChi:InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:4-carbamimidamidobutanoic acid
PB9
PB9
表記:methyl 4-{[{(3S)-6-cyano-1-[(1-methyl-1H-imidazol-5-yl)methyl]-1,2,3,4-tetrahydroquinolin-3-yl}(pyridin-2-ylsulfonyl)amino]methyl}piperidine-1-carboxylate
組成式:C28 H33 N7 O4 S
SMILES:O=C(OC)N1CCC(CC1)CN(C3Cc2c(ccc(C#N)c2)N(C3)Cc4cncn4C)S(=O)(=O)c5ncccc5
InChi:InChI=1S/C28H33N7O4S/c1-32-20-30-16-25(32)19-34-18-24(14-23-13-22(15-29)6-7-26(23)34)35(40(37,38)27-5-3-4-10-31-27)17-21-8-11-33(12-9-21)28(36)39-2/h3-7,10,13,16,20-21,24H,8-9,11-12,14,17-19H2,1-2H3/t24-/m0/s1
定義日:2007-10-30
最終更新日:2011-06-04
識別子（ID）:methyl 4-{[{(3S)-6-cyano-1-[(1-methyl-1H-imidazol-5-yl)methyl]-1,2,3,4-tetrahydroquinolin-3-yl}(pyridin-2-ylsulfonyl)amino]methyl}piperidine-1-carboxylate
PK2
PK2
表記:6-amino-4-{2-[(cyclohexylmethyl)amino]ethyl}-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
組成式:C19 H27 N7 O
SMILES:O=C1c3c(N=C(N)N1)c(c2nc(nc2c3)NC)CCNCC4CCCCC4
InChi:InChI=1S/C19H27N7O/c1-21-19-23-14-9-13-15(24-18(20)26-17(13)27)12(16(14)25-19)7-8-22-10-11-5-3-2-4-6-11/h9,11,22H,2-8,10H2,1H3,(H2,21,23,25)(H3,20,24,26,27)
定義日:2008-10-02
最終更新日:2011-06-04
識別子（ID）:6-amino-4-{2-[(cyclohexylmethyl)amino]ethyl}-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
P39
P39
表記:5-methyl-4-[(2-methyl-5-{[(3-morpholin-4-ylphenyl)carbonyl]amino}phenyl)amino]-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
組成式:C34 H35 N7 O3
SMILES:O=C(NC(c1ccccc1)C)c6c(c2n(ncnc2Nc3c(ccc(c3)NC(=O)c4cc(ccc4)N5CCOCC5)C)c6)C
InChi:InChI=1S/C34H35N7O3/c1-22-12-13-27(38-33(42)26-10-7-11-28(18-26)40-14-16-44-17-15-40)19-30(22)39-32-31-23(2)29(20-41(31)36-21-35-32)34(43)37-24(3)25-8-5-4-6-9-25/h4-13,18-21,24H,14-17H2,1-3H3,(H,37,43)(H,38,42)(H,35,36,39)/t24-/m0/s1
定義日:2008-01-16
最終更新日:2011-06-04
識別子（ID）:5-methyl-4-[(2-methyl-5-{[(3-morpholin-4-ylphenyl)carbonyl]amino}phenyl)amino]-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
055
055
表記:(2S)-{[(3-{[(2-chloro-6-methylphenyl)carbamoyl]amino}naphthalen-2-yl)carbonyl]amino}(phenyl)ethanoic acid
組成式:C27 H22 Cl N3 O4
SMILES:Clc4cccc(c4NC(=O)Nc3cc1ccccc1cc3C(=O)NC(c2ccccc2)C(=O)O)C
InChi:InChI=1S/C27H22ClN3O4/c1-16-8-7-13-21(28)23(16)31-27(35)29-22-15-19-12-6-5-11-18(19)14-20(22)25(32)30-24(26(33)34)17-9-3-2-4-10-17/h2-15,24H,1H3,(H,30,32)(H,33,34)(H2,29,31,35)/t24-/m0/s1
定義日:2008-06-10
最終更新日:2011-06-04
識別子（ID）:(2S)-{[(3-{[(2-chloro-6-methylphenyl)carbamoyl]amino}naphthalen-2-yl)carbonyl]amino}(phenyl)ethanoic acid
077
077
表記:(3S)-5-biphenyl-4-yl-3-hydroxypentanoic acid
組成式:C17 H18 O3
SMILES:O=C(O)CC(O)CCc1ccc(cc1)c2ccccc2
InChi:InChI=1S/C17H18O3/c18-16(12-17(19)20)11-8-13-6-9-15(10-7-13)14-4-2-1-3-5-14/h1-7,9-10,16,18H,8,11-12H2,(H,19,20)/t16-/m0/s1
定義日:2009-07-22
最終更新日:2011-06-04
識別子（ID）:(3S)-5-biphenyl-4-yl-3-hydroxypentanoic acid
MM3
MM3
表記:N-HYDROXY-4-[(4-METHOXYLPHENYL)SULFONYL]-2,2-DIMETHYL-HEXAHYDRO-1,4-THIAZEPINE-3(S)-CARBOXAMIDE
組成式:C15 H22 N2 O5 S2
SMILES:O=S(=O)(N1C(C(=O)NO)C(SCCC1)(C)C)c2ccc(OC)cc2
InChi:InChI=1S/C15H22N2O5S2/c1-15(2)13(14(18)16-19)17(9-4-10-23-15)24(20,21)12-7-5-11(22-3)6-8-12/h5-8,13,19H,4,9-10H2,1-3H3,(H,16,18)/t13-/m1/s1
定義日:1999-10-11
最終更新日:2011-06-04
識別子（ID）:(3R)-N-hydroxy-4-[(4-methoxyphenyl)sulfonyl]-2,2-dimethyl-1,4-thiazepane-3-carboxamide
AOM
AOM
表記:5-ALPHA-ANDROSTANE-3-BETA,17BETA-DIOL
組成式:C19 H32 O2
SMILES:OC4CC3C(C1C(C2C(C)(CC1)C(O)CC2)CC3)(C)CC4
InChi:InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,17-,18-,19-/m0/s1
定義日:2002-04-24
最終更新日:2011-06-04
識別子（ID）:(3alpha,5beta,8alpha,17beta)-androstane-3,17-diol
AVP
AVP
表記:ACYCLOVIR TRIPHOSPHATE
組成式:C8 H14 N5 O12 P3
SMILES:NC1=Nc2n(COCCO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)cnc2C(=O)N1
InChi:InChI=1S/C8H14N5O12P3/c9-8-11-6-5(7(14)12-8)10-3-13(6)4-22-1-2-23-27(18,19)25-28(20,21)24-26(15,16)17/h3H,1-2,4H2,(H,18,19)(H,20,21)(H2,15,16,17)(H3,9,11,12,14)
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (hydroxy-phosphonooxy-phosphoryl) hydrogen phosphate
DHZ
DHZ
表記:3,4-DIHYDRO-1H-PYRIMIDIN-2-ONE NUCLEOSIDE
組成式:C9 H14 N2 O5
SMILES:O=C1NCC=CN1C2OC(C(O)C2O)CO
InChi:InChI=1S/C9H14N2O5/c12-4-5-6(13)7(14)8(16-5)11-3-1-2-10-9(11)15/h1,3,5-8,12-14H,2,4H2,(H,10,15)/t5-,6-,7-,8-/m1/s1
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:1-beta-D-ribofuranosyl-3,4-dihydropyrimidin-2(1H)-one
XX7
XX7
表記:2-{[(2S)-2-HYDROXY-3-(9-PHENANTHRYLOXY)PROPYL]AMINO}PROPANE-1,3-DIOL
組成式:C20 H23 N O4
SMILES:OCC(NCC(O)COc2cc3c(c1c2cccc1)cccc3)CO
InChi:InChI=1S/C20H23NO4/c22-11-15(12-23)21-10-16(24)13-25-20-9-14-5-1-2-6-17(14)18-7-3-4-8-19(18)20/h1-9,15-16,21-24H,10-13H2/t16-/m0/s1
定義日:2007-06-22
最終更新日:2011-06-04
識別子（ID）:2-{[(2S)-2-hydroxy-3-(phenanthren-9-yloxy)propyl]amino}propane-1,3-diol
DSV
DSV
表記:N-(dibenzo[b,d]thiophen-3-ylsulfonyl)-L-valine
組成式:C17 H17 N O4 S2
SMILES:O=C(O)C(NS(=O)(=O)c2ccc1c3ccccc3sc1c2)C(C)C
InChi:InChI=1S/C17H17NO4S2/c1-10(2)16(17(19)20)18-24(21,22)11-7-8-13-12-5-3-4-6-14(12)23-15(13)9-11/h3-10,16,18H,1-2H3,(H,19,20)/t16-/m0/s1
定義日:2008-04-08
最終更新日:2011-06-04
識別子（ID）:N-(dibenzo[b,d]thiophen-3-ylsulfonyl)-L-valine
EC5
EC5
表記:(2R)-2-[5-CYCLOPROPYL-6-(HYDROXYSULFANYL)-4-(NAPHTHALEN-1-YLMETHYL)-2-OXOPYRIDIN-1(2H)-YL]-3-PHENYLPROPANOIC ACID
組成式:C28 H25 N O4 S
SMILES:O=C(O)C(N1C(SO)=C(C(=CC1=O)Cc3c2ccccc2ccc3)C4CC4)Cc5ccccc5
InChi:InChI=1S/C28H25NO4S/c30-25-17-22(16-21-11-6-10-19-9-4-5-12-23(19)21)26(20-13-14-20)27(34-33)29(25)24(28(31)32)15-18-7-2-1-3-8-18/h1-12,17,20,24,33H,13-16H2,(H,31,32)/t24-/m0/s1
定義日:2010-05-30
最終更新日:2011-06-04
識別子（ID）:(2R)-2-[5-cyclopropyl-6-(hydroxysulfanyl)-4-(naphthalen-1-ylmethyl)-2-oxopyridin-1(2H)-yl]-3-phenylpropanoic acid
FBL
FBL
表記:(2S)-1-[4-({4-[(2,5-DICHLOROPHENYL)AMINO]PYRIMIDIN-2-YL}AMINO)PHENOXY]-3-(DIMETHYLAMINO)PROPAN-2-OL
組成式:C21 H23 Cl2 N5 O2
SMILES:Clc1cc(c(Cl)cc1)Nc2nc(ncc2)Nc3ccc(OCC(O)CN(C)C)cc3
InChi:InChI=1S/C21H23Cl2N5O2/c1-28(2)12-16(29)13-30-17-6-4-15(5-7-17)25-21-24-10-9-20(27-21)26-19-11-14(22)3-8-18(19)23/h3-11,16,29H,12-13H2,1-2H3,(H2,24,25,26,27)/t16-/m0/s1
定義日:2002-06-10
最終更新日:2011-06-04
識別子（ID）:(2S)-1-[4-({4-[(2,5-dichlorophenyl)amino]pyrimidin-2-yl}amino)phenoxy]-3-(dimethylamino)propan-2-ol
FD2
FD2
表記:N-ALPHA-(2-NAPHTHYLSULFONYL)-N(3-AMIDINO-L-PHENYLALANINYL)ISOPIPECOLINIC ACID METHYL ESTER
組成式:C27 H30 N4 O5 S
SMILES:O=C(N1CCC(C(=O)OC)CC1)C(NS(=O)(=O)c3cc2ccccc2cc3)Cc4cc(C(=[N@H])N)ccc4
InChi:InChI=1S/C27H30N4O5S/c1-36-27(33)20-11-13-31(14-12-20)26(32)24(16-18-5-4-8-22(15-18)25(28)29)30-37(34,35)23-10-9-19-6-2-3-7-21(19)17-23/h2-10,15,17,20,24,30H,11-14,16H2,1H3,(H3,28,29)/t24-/m0/s1
定義日:2001-10-19
最終更新日:2011-06-04
識別子（ID）:methyl 1-[3-carbamimidoyl-N-(naphthalen-2-ylsulfonyl)-L-phenylalanyl]piperidine-4-carboxylate
FD4
FD4
表記:N-ALPHA-(2-NAPHTHYLSULFONYL)-N(3-AMIDINO-L-PHENYLALANINYL)-4-ACETYL-PIPERAZINE
組成式:C26 H29 N5 O4 S
SMILES:O=C(N4CCN(C(=O)C(NS(=O)(=O)c2cc1ccccc1cc2)Cc3cc(C(=[N@H])N)ccc3)CC4)C
InChi:InChI=1S/C26H29N5O4S/c1-18(32)30-11-13-31(14-12-30)26(33)24(16-19-5-4-8-22(15-19)25(27)28)29-36(34,35)23-10-9-20-6-2-3-7-21(20)17-23/h2-10,15,17,24,29H,11-14,16H2,1H3,(H3,27,28)/t24-/m0/s1
定義日:2001-10-19
最終更新日:2011-06-04
識別子（ID）:3-{(2S)-3-(4-acetylpiperazin-1-yl)-2-[(naphthalen-2-ylsulfonyl)amino]-3-oxopropyl}benzenecarboximidamide

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