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MPG
MPG
表記:[(Z)-octadec-9-enyl] (2R)-2,3-bis(oxidanyl)propanoate
組成式:C21 H40 O4
SMILES:CCCCCCCCC=CCCCCCCCCOC(=O)[CH](O)CO
InChi:InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-21(24)20(23)19-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9-/t20-/m1/s1
定義日:2000-04-14
最終更新日:2016-01-21
識別子（ID）:[(Z)-octadec-9-enyl] (2R)-2,3-bis(oxidanyl)propanoate
WN6
WN6
表記:(2S)-2-{[(S)-[(1R)-1-aminoethyl](hydroxy)phosphoryl]methyl}-4-phenylbutanoic acid
組成式:C13 H20 N O4 P
SMILES:O=C(O)C(CCc1ccccc1)CP(=O)(O)C(N)C
InChi:InChI=1S/C13H20NO4P/c1-10(14)19(17,18)9-12(13(15)16)8-7-11-5-3-2-4-6-11/h2-6,10,12H,7-9,14H2,1H3,(H,15,16)(H,17,18)/t10-,12-/m1/s1
定義日:2014-12-17
最終更新日:2016-01-15
公開日:2016-01-20
識別子（ID）:(2S)-2-{[(S)-[(1R)-1-aminoethyl](hydroxy)phosphoryl]methyl}-4-phenylbutanoic acid
5NQ
5NQ
表記:3-butyl-8-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-7-ethyl-purine-2,6-dione
組成式:C23 H32 N8 O2 S
SMILES:CCCCN1C(=O)NC(=O)c2n(CC)c(CSc3nn4c(C)c(CCCC)c(C)nc4n3)nc12
InChi:InChI=1S/C23H32N8O2S/c1-6-9-11-16-14(4)24-21-27-22(28-31(21)15(16)5)34-13-17-25-19-18(29(17)8-3)20(32)26-23(33)30(19)12-10-7-2/h6-13H2,1-5H3,(H,26,32,33)
定義日:2015-10-28
最終更新日:2016-01-15
公開日:2016-01-20
識別子（ID）:3-butyl-8-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-7-ethyl-purine-2,6-dione
5NV
5NV
表記:8-[(3-azanyl-1~{H}-1,2,4-triazol-5-yl)sulfanylmethyl]-3-[(4-chlorophenyl)methyl]-7-ethyl-purine-2,6-dione
組成式:C17 H17 Cl N8 O2 S
SMILES:CCn1c(CSc2[nH]nc(N)n2)nc3N(Cc4ccc(Cl)cc4)C(=O)NC(=O)c13
InChi:InChI=1S/C17H17ClN8O2S/c1-2-25-11(8-29-16-22-15(19)23-24-16)20-13-12(25)14(27)21-17(28)26(13)7-9-3-5-10(18)6-4-9/h3-6H,2,7-8H2,1H3,(H,21,27,28)(H3,19,22,23,24)
定義日:2015-10-28
最終更新日:2016-01-15
公開日:2016-01-20
識別子（ID）:8-[(3-azanyl-1~{H}-1,2,4-triazol-5-yl)sulfanylmethyl]-3-[(4-chlorophenyl)methyl]-7-ethyl-purine-2,6-dione
5NZ
5NZ
表記:6-phenyl-5-[5-[3-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]-1,2,3-triazol-4-yl]pentyl]phenanthridin-5-ium-3,8-diamine
組成式:C41 H43 N8
SMILES:Nc1ccc2c3ccc(N)cc3[n+](CCCCCc4cnnn4CCNc5c6CCCCc6nc7ccccc57)c(c8ccccc8)c2c1
InChi:InChI=1S/C41H42N8/c42-29-18-20-32-33-21-19-30(43)26-39(33)48(41(36(32)25-29)28-11-3-1-4-12-28)23-10-2-5-13-31-27-45-47-49(31)24-22-44-40-34-14-6-8-16-37(34)46-38-17-9-7-15-35(38)40/h1,3-4,6,8,11-12,14,16,18-21,25-27,43H,2,5,7,9-10,13,15,17,22-24,42H2,(H,44,46)/p+1
定義日:2015-10-29
最終更新日:2016-01-15
公開日:2016-01-20
識別子（ID）:6-phenyl-5-[5-[3-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]-1,2,3-triazol-4-yl]pentyl]phenanthridin-5-ium-3,8-diamine
5OU
5OU
表記:3-[(4-chlorophenyl)methyl]-7-ethyl-purine-2,6-dione
組成式:C14 H13 Cl N4 O2
SMILES:CCn1cnc2N(Cc3ccc(Cl)cc3)C(=O)NC(=O)c12
InChi:InChI=1S/C14H13ClN4O2/c1-2-18-8-16-12-11(18)13(20)17-14(21)19(12)7-9-3-5-10(15)6-4-9/h3-6,8H,2,7H2,1H3,(H,17,20,21)
定義日:2015-10-30
最終更新日:2016-01-15
公開日:2016-01-20
識別子（ID）:3-[(4-chlorophenyl)methyl]-7-ethyl-purine-2,6-dione
5TZ
5TZ
表記:2-(2-azanyl-1,3-thiazol-4-yl)pyridine-4-carboxylic acid
組成式:C9 H7 N3 O2 S
SMILES:Nc1scc(n1)c2cc(ccn2)C(O)=O
InChi:InChI=1S/C9H7N3O2S/c10-9-12-7(4-15-9)6-3-5(8(13)14)1-2-11-6/h1-4H,(H2,10,12)(H,13,14)
定義日:2015-12-02
最終更新日:2016-01-15
公開日:2016-01-20
識別子（ID）:2-(2-azanyl-1,3-thiazol-4-yl)pyridine-4-carboxylic acid
5U8
5U8
表記:8-[4-[2-[(4-fluorophenyl)methyl-methyl-amino]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one
組成式:C20 H19 F N6 O
SMILES:CN(CCc1cnn(c1)c2nccc3C(=O)NC=Nc23)Cc4ccc(F)cc4
InChi:InChI=1S/C20H19FN6O/c1-26(11-14-2-4-16(21)5-3-14)9-7-15-10-25-27(12-15)19-18-17(6-8-22-19)20(28)24-13-23-18/h2-6,8,10,12-13H,7,9,11H2,1H3,(H,23,24,28)
定義日:2015-12-02
最終更新日:2016-01-15
公開日:2016-01-20
識別子（ID）:8-[4-[2-[(4-fluorophenyl)methyl-methyl-amino]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one
5UB
5UB
表記:8-(1,3-thiazol-4-yl)-3~{H}-pyrido[3,4-d]pyrimidin-4-one
組成式:C10 H6 N4 O S
SMILES:O=C1NC=Nc2c1ccnc2c3cscn3
InChi:InChI=1S/C10H6N4OS/c15-10-6-1-2-11-9(7-3-16-5-14-7)8(6)12-4-13-10/h1-5H,(H,12,13,15)
定義日:2015-12-02
最終更新日:2016-01-15
公開日:2016-01-20
識別子（ID）:8-(1,3-thiazol-4-yl)-3~{H}-pyrido[3,4-d]pyrimidin-4-one
5UJ
5UJ
表記:8-[4-[2-[4-[3,5-bis(chloranyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one
組成式:C23 H22 Cl2 N6 O
SMILES:Clc1cc(Cl)cc(c1)C2CCN(CC2)CCc3cnn(c3)c4nccc5C(=O)NC=Nc45
InChi:InChI=1S/C23H22Cl2N6O/c24-18-9-17(10-19(25)11-18)16-3-7-30(8-4-16)6-2-15-12-29-31(13-15)22-21-20(1-5-26-22)23(32)28-14-27-21/h1,5,9-14,16H,2-4,6-8H2,(H,27,28,32)
定義日:2015-12-03
最終更新日:2016-01-15
公開日:2016-01-20
識別子（ID）:8-[4-[2-[4-[3,5-bis(chloranyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one
5UL
5UL
表記:8-[4-[2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one
組成式:C24 H25 Cl N6 O
SMILES:Clc1ccc(CC2CCN(CC2)CCc3cnn(c3)c4nccc5C(=O)NC=Nc45)cc1
InChi:InChI=1S/C24H25ClN6O/c25-20-3-1-17(2-4-20)13-18-6-10-30(11-7-18)12-8-19-14-29-31(15-19)23-22-21(5-9-26-23)24(32)28-16-27-22/h1-5,9,14-16,18H,6-8,10-13H2,(H,27,28,32)
定義日:2015-12-03
最終更新日:2016-01-15
公開日:2016-01-20
識別子（ID）:8-[4-[2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one
5UO
5UO
表記:8-[4-[2-[4-(4-chlorophenyl)piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one
組成式:C23 H23 Cl N6 O
SMILES:Clc1ccc(cc1)C2CCN(CC2)CCc3cnn(c3)c4nccc5C(=O)NC=Nc45
InChi:InChI=1S/C23H23ClN6O/c24-19-3-1-17(2-4-19)18-7-11-29(12-8-18)10-6-16-13-28-30(14-16)22-21-20(5-9-25-22)23(31)27-15-26-21/h1-5,9,13-15,18H,6-8,10-12H2,(H,26,27,31)
定義日:2015-12-03
最終更新日:2016-01-15
公開日:2016-01-20
識別子（ID）:8-[4-[2-[4-(4-chlorophenyl)piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one
5UP
5UP
表記:2-(2-azanyl-1,3-thiazol-4-yl)pyridine-4-carboxamide
組成式:C9 H8 N4 O S
SMILES:NC(=O)c1ccnc(c1)c2csc(N)n2
InChi:InChI=1S/C9H8N4OS/c10-8(14)5-1-2-12-6(3-5)7-4-15-9(11)13-7/h1-4H,(H2,10,14)(H2,11,13)
定義日:2015-12-03
最終更新日:2016-01-15
公開日:2016-01-20
識別子（ID）:2-(2-azanyl-1,3-thiazol-4-yl)pyridine-4-carboxamide
5V7
5V7
表記:8-(2-azanyl-1,3-thiazol-4-yl)-3~{H}-pyrido[3,4-d]pyrimidin-4-one
組成式:C10 H7 N5 O S
SMILES:Nc1scc(n1)c2nccc3C(=O)NC=Nc23
InChi:InChI=1S/C10H7N5OS/c11-10-15-6(3-17-10)8-7-5(1-2-12-8)9(16)14-4-13-7/h1-4H,(H2,11,15)(H,13,14,16)
定義日:2015-12-07
最終更新日:2016-01-15
公開日:2016-01-20
識別子（ID）:8-(2-azanyl-1,3-thiazol-4-yl)-3~{H}-pyrido[3,4-d]pyrimidin-4-one
G51
G51
表記:(5R,7S)-N-(1,3-benzodioxol-5-ylmethyl)-5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
組成式:C24 H23 F3 N4 O3
SMILES:O=C(c1c2n(nc1)C(CC(N2)c3ccc(cc3)CC)C(F)(F)F)NCc4cc5c(cc4)OCO5
InChi:InChI=1S/C24H23F3N4O3/c1-2-14-3-6-16(7-4-14)18-10-21(24(25,26)27)31-22(30-18)17(12-29-31)23(32)28-11-15-5-8-19-20(9-15)34-13-33-19/h3-9,12,18,21,30H,2,10-11,13H2,1H3,(H,28,32)/t18-,21+/m1/s1
定義日:2015-09-20
最終更新日:2016-01-15
公開日:2016-01-20
識別子（ID）:(5R,7S)-N-(1,3-benzodioxol-5-ylmethyl)-5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
G59
G59
表記:(5R,7R)-5-(4-ethylphenyl)-N-(4-fluorobenzyl)-7-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
組成式:C23 H25 F N4 O
SMILES:O=C(c3c1n(C(CC(N1)c2ccc(cc2)CC)C)nc3)NCc4ccc(cc4)F
InChi:InChI=1S/C23H25FN4O/c1-3-16-4-8-18(9-5-16)21-12-15(2)28-22(27-21)20(14-26-28)23(29)25-13-17-6-10-19(24)11-7-17/h4-11,14-15,21,27H,3,12-13H2,1-2H3,(H,25,29)/t15-,21-/m1/s1
定義日:2015-09-20
最終更新日:2016-01-15
公開日:2016-01-20
識別子（ID）:(5R,7R)-5-(4-ethylphenyl)-N-(4-fluorobenzyl)-7-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
G7A
G7A
表記:(5R,7S)-5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
組成式:C16 H16 F3 N3 O2
SMILES:O=C(O)c1cnn3c1NC(c2ccc(CC)cc2)CC3C(F)(F)F
InChi:InChI=1S/C16H16F3N3O2/c1-2-9-3-5-10(6-4-9)12-7-13(16(17,18)19)22-14(21-12)11(8-20-22)15(23)24/h3-6,8,12-13,21H,2,7H2,1H3,(H,23,24)/t12-,13+/m1/s1
定義日:2015-09-20
最終更新日:2016-01-15
公開日:2016-01-20
識別子（ID）:(5R,7S)-5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
XEN
XEN
表記:1-butyl-1,4,5,6-tetrahydropyridine-3-carboxamide
組成式:C10 H18 N2 O
SMILES:CCCCN1C=C(CCC1)C(=O)N
InChi:InChI=1S/C10H18N2O/c1-2-3-6-12-7-4-5-9(8-12)10(11)13/h8H,2-7H2,1H3,(H2,11,13)
定義日:2015-07-21
最終更新日:2016-01-15
公開日:2016-01-20
識別子（ID）:1-butyl-1,4,5,6-tetrahydropyridine-3-carboxamide
L26
L26
表記:4-acetyl-N-[3-(2-amino-2-oxoethoxy)phenyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide
組成式:C18 H21 N3 O4
SMILES:c1(cc(ccc1)NC(c2c(c(C(C)=O)c(C)n2)CC)=O)OCC(N)=O
InChi:InChI=1S/C18H21N3O4/c1-4-14-16(11(3)22)10(2)20-17(14)18(24)21-12-6-5-7-13(8-12)25-9-15(19)23/h5-8,20H,4,9H2,1-3H3,(H2,19,23)(H,21,24)
定義日:2015-08-05
最終更新日:2016-01-15
公開日:2016-01-20
識別子（ID）:4-acetyl-N-[3-(2-amino-2-oxoethoxy)phenyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide
L28
L28
表記:N~2~-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-3-ethyl-5-methyl-1H-pyrrole-2,4-dicarboxamide
組成式:C19 H26 N4 O5 S
SMILES:c1cc(cc(c1O)NC(c2c(c(C(N)=O)c(C)n2)CC)=O)S(N(CC)CC)(=O)=O
InChi:InChI=1S/C19H26N4O5S/c1-5-13-16(18(20)25)11(4)21-17(13)19(26)22-14-10-12(8-9-15(14)24)29(27,28)23(6-2)7-3/h8-10,21,24H,5-7H2,1-4H3,(H2,20,25)(H,22,26)
定義日:2015-08-05
最終更新日:2016-01-15
公開日:2016-01-20
識別子（ID）:N~2~-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-3-ethyl-5-methyl-1H-pyrrole-2,4-dicarboxamide
L33
L33
表記:4-acetyl-N-[3-(diethylsulfamoyl)phenyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide
組成式:C20 H27 N3 O4 S
SMILES:c1cc(cc(c1)NC(c2c(c(C(C)=O)c(n2)C)CC)=O)S(N(CC)CC)(=O)=O
InChi:InChI=1S/C20H27N3O4S/c1-6-17-18(14(5)24)13(4)21-19(17)20(25)22-15-10-9-11-16(12-15)28(26,27)23(7-2)8-3/h9-12,21H,6-8H2,1-5H3,(H,22,25)
定義日:2015-08-07
最終更新日:2016-01-15
公開日:2016-01-20
識別子（ID）:4-acetyl-N-[3-(diethylsulfamoyl)phenyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide
L40
L40
表記:4-acetyl-3-ethyl-5-methyl-N-[2-methyl-5-(methylsulfamoyl)phenyl]-1H-pyrrole-2-carboxamide
組成式:C18 H23 N3 O4 S
SMILES:c1c(c(cc(c1)S(NC)(=O)=O)NC(c2c(c(c(n2)C)C(C)=O)CC)=O)C
InChi:InChI=1S/C18H23N3O4S/c1-6-14-16(12(4)22)11(3)20-17(14)18(23)21-15-9-13(8-7-10(15)2)26(24,25)19-5/h7-9,19-20H,6H2,1-5H3,(H,21,23)
定義日:2015-08-06
最終更新日:2016-01-15
公開日:2016-01-20
識別子（ID）:4-acetyl-3-ethyl-5-methyl-N-[2-methyl-5-(methylsulfamoyl)phenyl]-1H-pyrrole-2-carboxamide
L6Y
L6Y
表記:2-oxidanyl-6-(phenylcarbonyl)benzo[de]isoquinoline-1,3-dione
組成式:C19 H11 N O4
SMILES:ON1C(=O)c2cccc3c(ccc(C1=O)c23)C(=O)c4ccccc4
InChi:InChI=1S/C19H11NO4/c21-17(11-5-2-1-3-6-11)13-9-10-15-16-12(13)7-4-8-14(16)18(22)20(24)19(15)23/h1-10,24H
定義日:2015-09-08
最終更新日:2016-01-15
公開日:2016-01-20
識別子（ID）:2-oxidanyl-6-(phenylcarbonyl)benzo[de]isoquinoline-1,3-dione
NRD
NRD
表記:(6-azanyl-1-oxidanyl-1-phosphono-hexyl)phosphonic acid
組成式:C6 H17 N O7 P2
SMILES:NCCCCCC(O)([P](O)(O)=O)[P](O)(O)=O
InChi:InChI=1S/C6H17NO7P2/c7-5-3-1-2-4-6(8,15(9,10)11)16(12,13)14/h8H,1-5,7H2,(H2,9,10,11)(H2,12,13,14)
定義日:2015-11-16
最終更新日:2016-01-15
公開日:2016-01-20
識別子（ID）:(6-azanyl-1-oxidanyl-1-phosphono-hexyl)phosphonic acid
O2V
O2V
表記:(2S)-4-methyl-2-[(1R)-1-sulfanylethyl]pentanoic acid
組成式:C8 H16 O2 S
SMILES:O=C(O)C(CC(C)C)C(S)C
InChi:InChI=1S/C8H16O2S/c1-5(2)4-7(6(3)11)8(9)10/h5-7,11H,4H2,1-3H3,(H,9,10)/t6-,7-/m1/s1
定義日:2014-12-23
最終更新日:2016-01-15
公開日:2016-01-20
識別子（ID）:(2S)-4-methyl-2-[(1R)-1-sulfanylethyl]pentanoic acid

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