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YLP
YLP
表記:(S)-2-amino-6-propionamidohexanoic(((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl phosphoric) anhydride
組成式:C19 H30 N7 O9 P
SMILES:O=C(NCCCCC(N)C(=O)OP([O-])(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)CC
InChi:InChI=1S/C19H30N7O9P/c1-2-12(27)22-6-4-3-5-10(20)19(30)35-36(31,32)33-7-11-14(28)15(29)18(34-11)26-9-25-13-16(21)23-8-24-17(13)26/h8-11,14-15,18,28-29H,2-7,20H2,1H3,(H,22,27)(H,31,32)(H2,21,23,24)/p-1/t10-,11+,14+,15+,18+/m0/s1
定義日:2013-11-28
最終更新日:2014-03-14
公開日:2014-03-19
識別子（ID）:5'-O-({[(2S)-2-amino-6-(propanoylamino)hexanoyl]oxy}phosphinato)adenosine
FM9
FM9
表記:4-fluoro-N-methyl-N-{4-[6-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl}benzamide
組成式:C18 H18 F N5 O S
SMILES:Fc1ccc(cc1)C(=O)N(c3nc(c2ncnc(NC(C)C)c2)cs3)C
InChi:InChI=1S/C18H18FN5OS/c1-11(2)22-16-8-14(20-10-21-16)15-9-26-18(23-15)24(3)17(25)12-4-6-13(19)7-5-12/h4-11H,1-3H3,(H,20,21,22)
定義日:2014-02-12
最終更新日:2014-03-14
公開日:2014-03-19
識別子（ID）:4-fluoro-N-methyl-N-{4-[6-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl}benzamide
2KQ
2KQ
表記: (3S)-3-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylsulfanyl]-3-oxidanyl-butanoic acid
組成式:C25 H42 N7 O19 P3 S
SMILES:O=C(O)CC(O)(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)C
InChi:InChI=1S/C25H42N7O19P3S/c1-24(2,19(37)22(38)28-5-4-14(33)27-6-7-55-25(3,39)8-15(34)35)10-48-54(45,46)51-53(43,44)47-9-13-18(50-52(40,41)42)17(36)23(49-13)32-12-31-16-20(26)29-11-30-21(16)32/h11-13,17-19,23,36-37,39H,4-10H2,1-3H3,(H,27,33)(H,28,38)(H,34,35)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t13-,17-,18-,19+,23-,25+/m1/s1
定義日:2013-11-20
最終更新日:2014-03-14
公開日:2014-03-19
識別子（ID）:(3R,5R,9R,19S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9,19-tetrahydroxy-8,8,19-trimethyl-10,14-dioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphahenicosan-21-oic acid 3,5-dioxide (non-preferred name)
2N5
2N5
表記:2-(4-fluorophenyl)-N-methyl-6-[(methylsulfonyl)amino]-5-(propan-2-yloxy)-1-benzofuran-3-carboxamide
組成式:C20 H21 F N2 O5 S
SMILES:O=S(=O)(Nc3c(OC(C)C)cc1c(oc(c1C(=O)NC)c2ccc(F)cc2)c3)C
InChi:InChI=1S/C20H21FN2O5S/c1-11(2)27-17-9-14-16(10-15(17)23-29(4,25)26)28-19(18(14)20(24)22-3)12-5-7-13(21)8-6-12/h5-11,23H,1-4H3,(H,22,24)
定義日:2013-12-09
最終更新日:2014-03-14
公開日:2014-03-19
識別子（ID）:2-(4-fluorophenyl)-N-methyl-6-[(methylsulfonyl)amino]-5-(propan-2-yloxy)-1-benzofuran-3-carboxamide
DB4
DB4
表記:(2R)-3-{[(R)-hydroxy{[(1R,2R,3R,4R,5S,6R)-2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dibutanoate
組成式:C17 H32 O16 P2
SMILES:O=C(OCC(OC(=O)CCC)COP(=O)(O)OC1C(O)C(O)C(OP(=O)(O)O)C(O)C1O)CCC
InChi:InChI=1S/C17H32O16P2/c1-3-5-10(18)29-7-9(31-11(19)6-4-2)8-30-35(27,28)33-17-14(22)12(20)16(13(21)15(17)23)32-34(24,25)26/h9,12-17,20-23H,3-8H2,1-2H3,(H,27,28)(H2,24,25,26)/t9-,12-,13+,14-,15-,16+,17+/m1/s1
定義日:2013-10-03
最終更新日:2014-03-14
公開日:2014-03-19
識別子（ID）:(2R)-3-{[(R)-hydroxy{[(1R,2R,3R,4R,5S,6R)-2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dibutanoate
AXY
AXY
表記:(2S)-3-(biphenyl-4-yl)-2-(biphenyl-4-yloxy)propanoic acid
組成式:C27 H22 O3
SMILES:O=C(O)C(Oc1ccc(cc1)c2ccccc2)Cc4ccc(c3ccccc3)cc4
InChi:InChI=1S/C27H22O3/c28-27(29)26(19-20-11-13-23(14-12-20)21-7-3-1-4-8-21)30-25-17-15-24(16-18-25)22-9-5-2-6-10-22/h1-18,26H,19H2,(H,28,29)/t26-/m0/s1
定義日:2013-04-05
最終更新日:2014-03-07
公開日:2014-03-12
識別子（ID）:(2S)-3-(biphenyl-4-yl)-2-(biphenyl-4-yloxy)propanoic acid
2PX
2PX
表記:N-{1-[(5-methyl-1H-indol-3-yl)methyl]piperidin-4-yl}-L-tryptophanamide
組成式:C26 H31 N5 O
SMILES:O=C(NC3CCN(Cc1cnc2ccc(cc12)C)CC3)C(N)Cc5c4ccccc4nc5
InChi:InChI=1S/C26H31N5O/c1-17-6-7-25-22(12-17)19(15-29-25)16-31-10-8-20(9-11-31)30-26(32)23(27)13-18-14-28-24-5-3-2-4-21(18)24/h2-7,12,14-15,20,23,28-29H,8-11,13,16,27H2,1H3,(H,30,32)/t23-/m0/s1
定義日:2013-12-25
最終更新日:2014-03-07
公開日:2014-03-12
識別子（ID）:N-{1-[(5-methyl-1H-indol-3-yl)methyl]piperidin-4-yl}-L-tryptophanamide
2EU
2EU
表記:1,1,1,3,3,3-hexafluoro-2-{4-[4-(thiophen-2-ylsulfonyl)piperazin-1-yl]phenyl}propan-2-ol
組成式:C17 H16 F6 N2 O3 S2
SMILES:O=S(=O)(N2CCN(c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F)CC2)c3sccc3
InChi:InChI=1S/C17H16F6N2O3S2/c18-16(19,20)15(26,17(21,22)23)12-3-5-13(6-4-12)24-7-9-25(10-8-24)30(27,28)14-2-1-11-29-14/h1-6,11,26H,7-10H2
定義日:2013-10-01
最終更新日:2014-03-07
公開日:2014-03-12
識別子（ID）:1,1,1,3,3,3-hexafluoro-2-{4-[4-(thiophen-2-ylsulfonyl)piperazin-1-yl]phenyl}propan-2-ol
RND
RND
表記:N-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]-L-tryptophanamide
組成式:C25 H29 N5 O
SMILES:O=C(NC3CCN(Cc1cnc2ccccc12)CC3)C(N)Cc5c4ccccc4nc5
InChi:InChI=1S/C25H29N5O/c26-22(13-17-14-27-23-7-3-1-5-20(17)23)25(31)29-19-9-11-30(12-10-19)16-18-15-28-24-8-4-2-6-21(18)24/h1-8,14-15,19,22,27-28H,9-13,16,26H2,(H,29,31)/t22-/m0/s1
定義日:2013-12-25
最終更新日:2014-03-07
公開日:2014-03-12
識別子（ID）:N-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]-L-tryptophanamide
1CP
1CP
表記:COPROPORPHYRINOGEN I
組成式:C36 H44 N4 O8
SMILES:O=C(O)CCc1c(c5nc1Cc2c(c(c(n2)Cc3nc(c(c3C)CCC(=O)O)Cc4nc(c(c4C)CCC(=O)O)C5)CCC(=O)O)C)C
InChi:InChI=1S/C36H44N4O8/c1-17-21(5-9-33(41)42)29-14-26-19(3)23(7-11-35(45)46)31(39-26)16-28-20(4)24(8-12-36(47)48)32(40-28)15-27-18(2)22(6-10-34(43)44)30(38-27)13-25(17)37-29/h37-40H,5-16H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)
定義日:2003-10-14
最終更新日:2014-03-04
識別子（ID）:3,3',3'',3'''-(3,8,13,18-tetramethyl-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,17-tetrayl)tetrapropanoic acid
CP3
CP3
表記:COPROPORPHYRINOGEN III
組成式:C36 H44 N4 O8
SMILES:O=C(O)CCc1c(c5nc1Cc2c(c(c(n2)Cc3nc(c(c3CCC(=O)O)C)Cc4nc(c(c4C)CCC(=O)O)C5)CCC(=O)O)C)C
InChi:InChI=1S/C36H44N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29/h37-40H,5-16H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)
定義日:2003-10-29
最終更新日:2014-03-04
識別子（ID）:3,3',3'',3'''-(3,8,13,17-tetramethyl-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,18-tetrayl)tetrapropanoic acid
W7Q
W7Q
表記:5-{2-[1-(tert-butoxycarbonyl)-2,3-dihydro-1H-indol-5-yl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
組成式:C20 H23 N3 O6
SMILES:O=C(O)C=1NC(=O)NC(=O)C=1CCc2cc3c(cc2)N(C(=O)OC(C)(C)C)CC3
InChi:InChI=1S/C20H23N3O6/c1-20(2,3)29-19(28)23-9-8-12-10-11(5-7-14(12)23)4-6-13-15(17(25)26)21-18(27)22-16(13)24/h5,7,10H,4,6,8-9H2,1-3H3,(H,25,26)(H2,21,22,24,27)
定義日:2013-03-13
最終更新日:2014-02-28
公開日:2014-03-05
識別子（ID）:5-{2-[1-(tert-butoxycarbonyl)-2,3-dihydro-1H-indol-5-yl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
2VD
2VD
表記:(2R)-6-bromo-9-(2-{[(1R)-1-carboxy-2-phenylethyl]amino}-2-oxoethyl)-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid
組成式:C24 H23 Br N2 O5
SMILES:O=C(O)C(NC(=O)Cn1c3c(c2c1CC(C(=O)O)CC2)cc(Br)cc3)Cc4ccccc4
InChi:InChI=1S/C24H23BrN2O5/c25-16-7-9-20-18(12-16)17-8-6-15(23(29)30)11-21(17)27(20)13-22(28)26-19(24(31)32)10-14-4-2-1-3-5-14/h1-5,7,9,12,15,19H,6,8,10-11,13H2,(H,26,28)(H,29,30)(H,31,32)/t15-,19-/m1/s1
定義日:2014-02-24
最終更新日:2014-02-28
公開日:2014-03-05
識別子（ID）:(2R)-6-bromo-9-(2-{[(1R)-1-carboxy-2-phenylethyl]amino}-2-oxoethyl)-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid
2VM
2VM
表記:(2R)-6-bromo-9-(2-{[(1S)-1-carboxy-2-phenylethyl]amino}-2-oxoethyl)-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid
組成式:C24 H23 Br N2 O5
SMILES:O=C(O)C(NC(=O)Cn1c3c(c2c1CC(C(=O)O)CC2)cc(Br)cc3)Cc4ccccc4
InChi:InChI=1S/C24H23BrN2O5/c25-16-7-9-20-18(12-16)17-8-6-15(23(29)30)11-21(17)27(20)13-22(28)26-19(24(31)32)10-14-4-2-1-3-5-14/h1-5,7,9,12,15,19H,6,8,10-11,13H2,(H,26,28)(H,29,30)(H,31,32)/t15-,19+/m1/s1
定義日:2014-02-25
最終更新日:2014-02-28
公開日:2014-03-05
識別子（ID）:(2R)-6-bromo-9-(2-{[(1S)-1-carboxy-2-phenylethyl]amino}-2-oxoethyl)-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid
2RR
2RR
表記:3-[(4-{1-[2-(4-aminophenyl)-2-oxoethyl]-1H-benzimidazol-2-yl}-1,2,5-oxadiazol-3-yl)amino]propanenitrile
組成式:C20 H17 N7 O2
SMILES:O=C(c1ccc(N)cc1)Cn3c4ccccc4nc3c2nonc2NCCC#N
InChi:InChI=1S/C20H17N7O2/c21-10-3-11-23-19-18(25-29-26-19)20-24-15-4-1-2-5-16(15)27(20)12-17(28)13-6-8-14(22)9-7-13/h1-2,4-9H,3,11-12,22H2,(H,23,26)
定義日:2014-01-14
最終更新日:2014-02-28
公開日:2014-03-05
識別子（ID）:3-[(4-{1-[2-(4-aminophenyl)-2-oxoethyl]-1H-benzimidazol-2-yl}-1,2,5-oxadiazol-3-yl)amino]propanenitrile
22H
22H
表記:2-(acetylamino)-3-O-[(1R)-1-carboxyethyl]-2-deoxy-6-O-phosphono-D-glucitol
組成式:C11 H22 N O11 P
SMILES:O=P(OCC(O)C(O)C(OC(C(=O)O)C)C(NC(=O)C)CO)(O)O
InChi:InChI=1S/C11H22NO11P/c1-5(11(17)18)23-10(7(3-13)12-6(2)14)9(16)8(15)4-22-24(19,20)21/h5,7-10,13,15-16H,3-4H2,1-2H3,(H,12,14)(H,17,18)(H2,19,20,21)/t5-,7+,8-,9-,10-/m1/s1
定義日:2013-08-23
最終更新日:2014-02-21
公開日:2014-02-26
識別子（ID）:2-(acetylamino)-3-O-[(1R)-1-carboxyethyl]-2-deoxy-6-O-phosphono-D-glucitol
6H6
6H6
表記:3-(2-oxo-1,3-benzoxazol-3(2H)-yl)propanoic acid
組成式:C10 H9 N O4
SMILES:[O-]C(=O)CCN1c2ccccc2OC1=O
InChi:InChI=1S/C10H9NO4/c12-9(13)5-6-11-7-3-1-2-4-8(7)15-10(11)14/h1-4H,5-6H2,(H,12,13)/p-1
定義日:2013-02-07
最終更新日:2014-02-21
公開日:2014-02-26
識別子（ID）:3-(2-oxo-1,3-benzoxazol-3(2H)-yl)propanoate
7UZ
7UZ
表記:2-(cyclohexylmethyl)propanedioic acid
組成式:C10 H16 O4
SMILES:O=C(O)C(C(=O)O)CC1CCCCC1
InChi:InChI=1S/C10H16O4/c11-9(12)8(10(13)14)6-7-4-2-1-3-5-7/h7-8H,1-6H2,(H,11,12)(H,13,14)
定義日:2013-12-09
最終更新日:2014-02-21
公開日:2014-02-26
識別子（ID）:(cyclohexylmethyl)propanedioic acid
7ZE
7ZE
表記:5-nitroquinoline
組成式:C9 H6 N2 O2
SMILES:[O-][N+](=O)c1cccc2ncccc12
InChi:InChI=1S/C9H6N2O2/c12-11(13)9-5-1-4-8-7(9)3-2-6-10-8/h1-6H
定義日:2013-07-31
最終更新日:2014-02-21
公開日:2014-02-26
識別子（ID）:5-nitroquinoline
1DC
1DC
表記:3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-(pyridin-4-yl)ethyl]propanamide
組成式:C18 H18 N4 O2
SMILES:O=C(NC(c1ccncc1)C)CCC3=Nc2c(cccc2)C(=O)N3
InChi:InChI=1S/C18H18N4O2/c1-12(13-8-10-19-11-9-13)20-17(23)7-6-16-21-15-5-3-2-4-14(15)18(24)22-16/h2-5,8-12H,6-7H2,1H3,(H,20,23)(H,21,22,24)/t12-/m0/s1
定義日:2013-06-17
最終更新日:2014-02-14
公開日:2014-02-19
識別子（ID）:3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-(pyridin-4-yl)ethyl]propanamide
1V9
1V9
表記:3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-phenylpropyl]propanamide
組成式:C20 H21 N3 O2
SMILES:O=C(NC(c1ccccc1)CC)CCC3=Nc2c(cccc2)C(=O)N3
InChi:InChI=1S/C20H21N3O2/c1-2-16(14-8-4-3-5-9-14)22-19(24)13-12-18-21-17-11-7-6-10-15(17)20(25)23-18/h3-11,16H,2,12-13H2,1H3,(H,22,24)(H,21,23,25)/t16-/m0/s1
定義日:2013-06-17
最終更新日:2014-02-14
公開日:2014-02-19
識別子（ID）:3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-phenylpropyl]propanamide
1VA
1VA
表記:N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanamide
組成式:C20 H21 N3 O3
SMILES:O=C(NC(Cc1ccccc1)CO)CCC3=Nc2c(cccc2)C(=O)N3
InChi:InChI=1S/C20H21N3O3/c24-13-15(12-14-6-2-1-3-7-14)21-19(25)11-10-18-22-17-9-5-4-8-16(17)20(26)23-18/h1-9,15,24H,10-13H2,(H,21,25)(H,22,23,26)/t15-/m0/s1
定義日:2013-06-17
最終更新日:2014-02-14
公開日:2014-02-19
識別子（ID）:N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanamide
1VB
1VB
表記:3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]propanamide
組成式:C19 H20 N4 O4 S
SMILES:O=S(=O)(N)c1ccc(cc1)C(NC(=O)CCC3=Nc2c(cccc2)C(=O)N3)C
InChi:InChI=1S/C19H20N4O4S/c1-12(13-6-8-14(9-7-13)28(20,26)27)21-18(24)11-10-17-22-16-5-3-2-4-15(16)19(25)23-17/h2-9,12H,10-11H2,1H3,(H,21,24)(H2,20,26,27)(H,22,23,25)/t12-/m0/s1
定義日:2013-06-17
最終更新日:2014-02-14
公開日:2014-02-19
識別子（ID）:3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]propanamide
1VC
1VC
表記:methyl N-[3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanoyl]-L-phenylalaninate
組成式:C21 H21 N3 O4
SMILES:O=C(OC)C(NC(=O)CCC2=Nc1c(cccc1)C(=O)N2)Cc3ccccc3
InChi:InChI=1S/C21H21N3O4/c1-28-21(27)17(13-14-7-3-2-4-8-14)23-19(25)12-11-18-22-16-10-6-5-9-15(16)20(26)24-18/h2-10,17H,11-13H2,1H3,(H,23,25)(H,22,24,26)/t17-/m0/s1
定義日:2013-06-17
最終更新日:2014-02-14
公開日:2014-02-19
識別子（ID）:methyl N-[3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanoyl]-L-phenylalaninate
1VD
1VD
表記:N-{(1S)-1-[4-(1H-imidazol-1-yl)phenyl]ethyl}-3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanamide
組成式:C22 H21 N5 O2
SMILES:O=C1c4ccccc4N=C(N1)CCC(=O)NC(c2ccc(cc2)n3ccnc3)C
InChi:InChI=1S/C22H21N5O2/c1-15(16-6-8-17(9-7-16)27-13-12-23-14-27)24-21(28)11-10-20-25-19-5-3-2-4-18(19)22(29)26-20/h2-9,12-15H,10-11H2,1H3,(H,24,28)(H,25,26,29)/t15-/m0/s1
定義日:2013-06-17
最終更新日:2014-02-14
公開日:2014-02-19
識別子（ID）:N-{(1S)-1-[4-(1H-imidazol-1-yl)phenyl]ethyl}-3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanamide

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