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3VH
3VH
表記: (3aR,5aS,8S,10aS)-1-[(3S,6R,8aS)-1'-[(2S)-2-acetamido-3-(2-chlorophenyl)propanoyl]-5-oxidanylidene-spiro[1,2,3,8a-tetrahydroindolizine-6,2'-pyrrolidine]-3-yl]carbonyl-10-oxidanylidene-2,3,3a,5a,8,10a-hexahydrodipyrrolo[3,2-b:3',1'-f]azepine-8-carboxylic acid
組成式:C35 H38 Cl N5 O7
SMILES:O=C(O)C2C=CC1C=CC7C(C(=O)N12)N(C(=O)C4N3C(=O)C6(C=CC3CC4)N(C(=O)C(NC(=O)C)Cc5ccccc5Cl)CCC6)CC7
InChi:InChI=1S/C35H38ClN5O7/c1-20(42)37-26(19-22-5-2-3-6-25(22)36)30(43)39-17-4-15-35(39)16-13-24-9-11-27(41(24)34(35)48)31(44)38-18-14-21-7-8-23-10-12-28(33(46)47)40(23)32(45)29(21)38/h2-3,5-8,10,12-13,16,21,23-24,26-29H,4,9,11,14-15,17-19H2,1H3,(H,37,42)(H,46,47)/t21-,23-,24-,26-,27-,28-,29-,35+/m0/s1
定義日:2013-11-25
最終更新日:2014-10-10
公開日:2014-10-15
識別子（ID）:(3aR,5aS,8S,10aS)-1-({(3S,6R,8aS)-1'-[(2S)-2-(acetylamino)-3-(2-chlorophenyl)propanoyl]-5-oxo-1,2,3,8a-tetrahydrospiro[indolizine-6,2'-pyrrolidin]-3-yl}carbonyl)-10-oxo-1,2,3,3a,5a,8,10,10a-octahydrodipyrrolo[1,2-a:3',2'-e]azepine-8-carboxylic acid (non-preferred name)
CB0
CB0
表記:CIS-DIBROMOETHENE
組成式:C2 H2 Br2
SMILES:Br[C@H]=[C@H]Br
InChi:InChI=1S/C2H2Br2/c3-1-2-4/h1-2H/b2-1-
定義日:2014-06-25
最終更新日:2014-10-10
公開日:2014-10-15
識別子（ID）:1,2-dibromoethene
CGV
CGV
表記:S-[(R)-carboxy(hydroxy)methyl]-L-cysteine
組成式:C5 H9 N O5 S
SMILES:O=C(O)C(O)SCC(C(=O)O)N
InChi:InChI=1S/C5H9NO5S/c6-2(3(7)8)1-12-5(11)4(9)10/h2,5,11H,1,6H2,(H,7,8)(H,9,10)/t2-,5+/m0/s1
定義日:2014-01-22
最終更新日:2014-10-10
公開日:2014-10-15
識別子（ID）:S-[(R)-carboxy(hydroxy)methyl]-L-cysteine
REV
REV
表記:2,3-dimethoxy-5-[(1S)-1-phenylpropyl]benzene-1,4-diol
組成式:C17 H20 O4
SMILES:O(c1c(O)c(cc(O)c1OC)C(c2ccccc2)CC)C
InChi:InChI=1S/C17H20O4/c1-4-12(11-8-6-5-7-9-11)13-10-14(18)16(20-2)17(21-3)15(13)19/h5-10,12,18-19H,4H2,1-3H3/t12-/m0/s1
定義日:2014-04-25
最終更新日:2014-10-10
公開日:2014-10-15
識別子（ID）:2,3-dimethoxy-5-[(1S)-1-phenylpropyl]benzene-1,4-diol
RFW
RFW
表記:N-acetyl-D-glucosamine-6-phosphate
組成式:C8 H14 N O9 P
SMILES:[O-]P([O-])(=O)OCC(O)C(O)C(O)C(C=O)NC(=O)C
InChi:InChI=1S/C8H16NO9P/c1-4(11)9-5(2-10)7(13)8(14)6(12)3-18-19(15,16)17/h2,5-8,12-14H,3H2,1H3,(H,9,11)(H2,15,16,17)/p-2/t5-,6+,7+,8+/m0/s1
定義日:2014-07-23
最終更新日:2014-10-10
公開日:2014-10-15
識別子（ID）:2-(acetylamino)-2-deoxy-6-O-phosphonato-D-glucose
384
384
表記:(1S,5S,6R)-10-[(3,5-dichlorophenyl)sulfonyl]-5-(2-methoxyethoxy)-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
組成式:C20 H28 Cl2 N2 O6 S
SMILES:Clc1cc(cc(Cl)c1)S(=O)(=O)N2C3C(=O)N(CC(OCCOC)C2CCC3)CCOC
InChi:InChI=1S/C20H28Cl2N2O6S/c1-28-7-6-23-13-19(30-9-8-29-2)17-4-3-5-18(20(23)25)24(17)31(26,27)16-11-14(21)10-15(22)12-16/h10-12,17-19H,3-9,13H2,1-2H3/t17-,18+,19+/m1/s1
定義日:2014-07-03
最終更新日:2014-10-10
公開日:2014-10-15
識別子（ID）:(1S,5S,6R)-10-[(3,5-dichlorophenyl)sulfonyl]-5-(2-methoxyethoxy)-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
38H
38H
表記:2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydroisoquinolin-2(1H)-yl]-5-{3-[4-(1H-pyrazolo[3,4-d]pyrimidin-1-yl)phenoxy]propyl}-1,3-thiazole-4-carboxylic acid
組成式:C35 H28 N8 O4 S2
SMILES:O=C(O)c1nc(sc1CCCOc4ccc(n3ncc2cncnc23)cc4)N6CCc5cccc(c5C6)C(=O)Nc7nc8ccccc8s7
InChi:InChI=1S/C35H28N8O4S2/c44-32(41-34-39-27-7-1-2-8-28(27)48-34)25-6-3-5-21-14-15-42(19-26(21)25)35-40-30(33(45)46)29(49-35)9-4-16-47-24-12-10-23(11-13-24)43-31-22(18-38-43)17-36-20-37-31/h1-3,5-8,10-13,17-18,20H,4,9,14-16,19H2,(H,45,46)(H,39,41,44)
定義日:2014-07-07
最終更新日:2014-10-10
公開日:2014-10-15
識別子（ID）:2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydroisoquinolin-2(1H)-yl]-5-{3-[4-(1H-pyrazolo[3,4-d]pyrimidin-1-yl)phenoxy]propyl}-1,3-thiazole-4-carboxylic acid
DWF
DWF
表記:N-(3-fluoro-4-{[2-({3-[(methylsulfonyl)methyl]phenyl}amino)pyrimidin-4-yl]oxy}phenyl)-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
組成式:C29 H25 F2 N5 O5 S
SMILES:Fc1ccc(cc1)NC(=O)C5(C(=O)Nc4ccc(Oc2nc(ncc2)Nc3cccc(c3)CS(=O)(=O)C)c(F)c4)CC5
InChi:InChI=1S/C29H25F2N5O5S/c1-42(39,40)17-18-3-2-4-21(15-18)35-28-32-14-11-25(36-28)41-24-10-9-22(16-23(24)31)34-27(38)29(12-13-29)26(37)33-20-7-5-19(30)6-8-20/h2-11,14-16H,12-13,17H2,1H3,(H,33,37)(H,34,38)(H,32,35,36)
定義日:2013-10-08
最終更新日:2014-10-10
公開日:2014-10-15
識別子（ID）:N-(3-fluoro-4-{[2-({3-[(methylsulfonyl)methyl]phenyl}amino)pyrimidin-4-yl]oxy}phenyl)-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
2D5
2D5
表記:5'-S-(3-{[(3R)-1,2,3,4-tetrahydroisoquinolin-3-ylcarbonyl]amino}propyl)-5'-thioadenosine
組成式:C23 H29 N7 O4 S
SMILES:O=C(NCCCSCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C5NCc4ccccc4C5
InChi:InChI=1S/C23H29N7O4S/c24-20-17-21(28-11-27-20)30(12-29-17)23-19(32)18(31)16(34-23)10-35-7-3-6-25-22(33)15-8-13-4-1-2-5-14(13)9-26-15/h1-2,4-5,11-12,15-16,18-19,23,26,31-32H,3,6-10H2,(H,25,33)(H2,24,27,28)/t15-,16-,18-,19-,23-/m1/s1
定義日:2013-09-21
最終更新日:2014-10-10
公開日:2014-10-15
識別子（ID）:5'-S-(3-{[(3R)-1,2,3,4-tetrahydroisoquinolin-3-ylcarbonyl]amino}propyl)-5'-thioadenosine
2L9
2L9
表記:(3aR,5aS,8S,10aS)-10-oxo-1,2,3,3a,5a,8,10,10a-octahydrodipyrrolo[1,2-a:3',2'-e]azepine-8-carboxylic acid
組成式:C12 H14 N2 O3
SMILES:O=C(O)C2C=CC1C=CC3C(C(=O)N12)NCC3
InChi:InChI=1S/C12H14N2O3/c15-11-10-7(5-6-13-10)1-2-8-3-4-9(12(16)17)14(8)11/h1-4,7-10,13H,5-6H2,(H,16,17)/t7-,8-,9-,10-/m0/s1
定義日:2013-11-25
最終更新日:2014-10-10
公開日:2014-10-15
識別子（ID）:(3aR,5aS,8S,10aS)-10-oxo-1,2,3,3a,5a,8,10,10a-octahydrodipyrrolo[1,2-a:3',2'-e]azepine-8-carboxylic acid
2NG
2NG
表記:4-({4-methyl-3-[(3-nitrobenzoyl)amino]benzoyl}amino)naphthalene-1,5-disulfonic acid
組成式:C25 H19 N3 O10 S2
SMILES:[O-][N+](=O)c1cccc(c1)C(=O)Nc2c(ccc(c2)C(=O)Nc3ccc(c4cccc(c34)S(=O)(=O)O)S(=O)(=O)O)C
InChi:InChI=1S/C25H19N3O10S2/c1-14-8-9-16(13-20(14)27-24(29)15-4-2-5-17(12-15)28(31)32)25(30)26-19-10-11-21(39(33,34)35)18-6-3-7-22(23(18)19)40(36,37)38/h2-13H,1H3,(H,26,30)(H,27,29)(H,33,34,35)(H,36,37,38)
定義日:2013-12-10
最終更新日:2014-10-10
公開日:2014-10-15
識別子（ID）:4-({4-methyl-3-[(3-nitrobenzoyl)amino]benzoyl}amino)naphthalene-1,5-disulfonic acid
2O5
2O5
表記:(4-{[4-(3-chlorophenyl)-6-cyclopropyl-1,3,5-triazin-2-yl]amino}phenyl)acetic acid
組成式:C20 H17 Cl N4 O2
SMILES:O=C(O)Cc1ccc(cc1)Nc2nc(nc(n2)C3CC3)c4cccc(Cl)c4
InChi:InChI=1S/C20H17ClN4O2/c21-15-3-1-2-14(11-15)19-23-18(13-6-7-13)24-20(25-19)22-16-8-4-12(5-9-16)10-17(26)27/h1-5,8-9,11,13H,6-7,10H2,(H,26,27)(H,22,23,24,25)
定義日:2013-12-12
最終更新日:2014-10-10
公開日:2014-10-15
識別子（ID）:(4-{[4-(3-chlorophenyl)-6-cyclopropyl-1,3,5-triazin-2-yl]amino}phenyl)acetic acid
2OE
2OE
表記:3-[(2-methyl-6-phenylpyridin-4-yl)oxy]phenol
組成式:C18 H15 N O2
SMILES:O(c1cccc(O)c1)c2cc(nc(c2)C)c3ccccc3
InChi:InChI=1S/C18H15NO2/c1-13-10-17(21-16-9-5-8-15(20)11-16)12-18(19-13)14-6-3-2-4-7-14/h2-12,20H,1H3
定義日:2014-04-22
最終更新日:2014-10-10
公開日:2014-10-15
識別子（ID）:3-[(2-methyl-6-phenylpyridin-4-yl)oxy]phenol
2OK
2OK
表記:4-(3-methoxy-5-methylphenoxy)-2-(4-methoxyphenyl)-6-methylpyridine
組成式:C21 H21 N O3
SMILES:O(c1cc(cc(OC)c1)C)c2cc(nc(c2)C)c3ccc(OC)cc3
InChi:InChI=1S/C21H21NO3/c1-14-9-18(24-4)12-19(10-14)25-20-11-15(2)22-21(13-20)16-5-7-17(23-3)8-6-16/h5-13H,1-4H3
定義日:2014-04-22
最終更新日:2014-10-10
公開日:2014-10-15
識別子（ID）:4-(3-methoxy-5-methylphenoxy)-2-(4-methoxyphenyl)-6-methylpyridine
IQD
IQD
表記:5-hydroxyisoquinolin-1(4H)-one
組成式:C9 H7 N O2
SMILES:O=C2N=CCc1c2cccc1O
InChi:InChI=1S/C9H7NO2/c11-8-3-1-2-7-6(8)4-5-10-9(7)12/h1-3,5,11H,4H2
定義日:2014-06-02
最終更新日:2014-10-10
公開日:2014-10-15
識別子（ID）:5-hydroxyisoquinolin-1(4H)-one
EHN
EHN
表記:ETHANE
組成式:C2 H6
SMILES:CC
InChi:InChI=1S/C2H6/c1-2/h1-2H3
定義日:2002-11-01
最終更新日:2014-10-08
識別子（ID）:ethane
4IP
4IP
表記:INOSITOL-(1,3,4,5)-TETRAKISPHOSPHATE
組成式:C6 H16 O18 P4
SMILES:O=P(O)(O)OC1C(O)C(OP(=O)(O)O)C(O)C(OP(=O)(O)O)C1OP(=O)(O)O
InChi:InChI=1S/C6H16O18P4/c7-1-3(21-25(9,10)11)2(8)5(23-27(15,16)17)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2-,3-,4+,5-,6-/m0/s1
定義日:1999-07-08
最終更新日:2014-10-08
識別子（ID）:(1R,2S,3S,4S,5S,6S)-4,6-dihydroxycyclohexane-1,2,3,5-tetrayl tetrakis[dihydrogen (phosphate)]
YWO
YWO
表記:O-(5-methyl-2-nitrophenyl)-D-tyrosinamide
組成式:C16 H17 N3 O4
SMILES:O=C(N)C(N)Cc2ccc(Oc1cc(ccc1[N+]([O-])=O)C)cc2
InChi:InChI=1S/C16H17N3O4/c1-10-2-7-14(19(21)22)15(8-10)23-12-5-3-11(4-6-12)9-13(17)16(18)20/h2-8,13H,9,17H2,1H3,(H2,18,20)/t13-/m1/s1
定義日:2014-08-20
最終更新日:2014-10-03
公開日:2014-10-08
識別子（ID）:O-(5-methyl-2-nitrophenyl)-D-tyrosinamide
KQQ
KQQ
表記:3-[(2-{[1-(N,N-dimethylglycyl)-6-methoxy-4,4-dimethyl-1,2,3,4-tetrahydroquinolin-7-yl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]thiophene-2-carboxamide
組成式:C27 H32 N8 O3 S
SMILES:O=C(N2c1cc(c(OC)cc1C(C)(C)CC2)Nc4nc(Nc3c(scc3)C(=O)N)c5ccnc5n4)CN(C)C
InChi:InChI=1S/C27H32N8O3S/c1-27(2)8-10-35(21(36)14-34(3)4)19-13-18(20(38-5)12-16(19)27)31-26-32-24-15(6-9-29-24)25(33-26)30-17-7-11-39-22(17)23(28)37/h6-7,9,11-13H,8,10,14H2,1-5H3,(H2,28,37)(H3,29,30,31,32,33)
定義日:2014-05-28
最終更新日:2014-10-03
公開日:2014-10-08
識別子（ID）:3-[(2-{[1-(N,N-dimethylglycyl)-6-methoxy-4,4-dimethyl-1,2,3,4-tetrahydroquinolin-7-yl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]thiophene-2-carboxamide
9S3
9S3
表記:1-[(2S,4R)-2-methyl-4-(phenylamino)-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydroquinolin-1(2H)-yl]ethanone
組成式:C30 H35 N3 O
SMILES:O=C(N3c1ccc(cc1C(Nc2ccccc2)CC3C)c4ccc(cc4)CN5CCCCC5)C
InChi:InChI=1S/C30H35N3O/c1-22-19-29(31-27-9-5-3-6-10-27)28-20-26(15-16-30(28)33(22)23(2)34)25-13-11-24(12-14-25)21-32-17-7-4-8-18-32/h3,5-6,9-16,20,22,29,31H,4,7-8,17-19,21H2,1-2H3/t22-,29+/m0/s1
定義日:2014-08-31
最終更新日:2014-10-03
公開日:2014-10-08
識別子（ID）:1-[(2S,4R)-2-methyl-4-(phenylamino)-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydroquinolin-1(2H)-yl]ethanone
2TE
2TE
表記:(2R)-2-{4-[(2S)-4-[(6-aminopyridin-3-yl)sulfonyl]-2-(prop-1-yn-1-yl)piperazin-1-yl]phenyl}-1,1,1-trifluorohex-4-yn-2-ol
組成式:C24 H25 F3 N4 O3 S
SMILES:O=S(=O)(c1ccc(nc1)N)N3CC(C#CC)N(c2ccc(cc2)C(O)(CC#CC)C(F)(F)F)CC3
InChi:InChI=1S/C24H25F3N4O3S/c1-3-5-13-23(32,24(25,26)27)18-7-9-19(10-8-18)31-15-14-30(17-20(31)6-4-2)35(33,34)21-11-12-22(28)29-16-21/h7-12,16,20,32H,13-15,17H2,1-2H3,(H2,28,29)/t20-,23+/m0/s1
定義日:2014-01-29
最終更新日:2014-10-03
公開日:2014-10-08
識別子（ID）:(2R)-2-{4-[(2S)-4-[(6-aminopyridin-3-yl)sulfonyl]-2-(prop-1-yn-1-yl)piperazin-1-yl]phenyl}-1,1,1-trifluorohex-4-yn-2-ol
2XF
2XF
表記:tert-butyl {(3S,5R)-5-[cyclopropyl(2,3-dichlorobenzyl)carbamoyl]piperidin-3-yl}carbamate
組成式:C21 H29 Cl2 N3 O3
SMILES:Clc1cccc(c1Cl)CN(C(=O)C2CNCC(NC(=O)OC(C)(C)C)C2)C3CC3
InChi:InChI=1S/C21H29Cl2N3O3/c1-21(2,3)29-20(28)25-15-9-14(10-24-11-15)19(27)26(16-7-8-16)12-13-5-4-6-17(22)18(13)23/h4-6,14-16,24H,7-12H2,1-3H3,(H,25,28)/t14-,15+/m1/s1
定義日:2014-04-04
最終更新日:2014-10-03
公開日:2014-10-08
識別子（ID）:tert-butyl {(3S,5R)-5-[cyclopropyl(2,3-dichlorobenzyl)carbamoyl]piperidin-3-yl}carbamate
NF5
NF5
表記:4-bromo-N-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)benzamide
組成式:C17 H17 Br N2 O
SMILES:Brc1ccc(cc1)C(=O)Nc2cc3c(cc2)CCNCC3
InChi:InChI=1S/C17H17BrN2O/c18-15-4-1-13(2-5-15)17(21)20-16-6-3-12-7-9-19-10-8-14(12)11-16/h1-6,11,19H,7-10H2,(H,20,21)
定義日:2014-05-13
最終更新日:2014-10-03
公開日:2014-10-08
識別子（ID）:4-bromo-N-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)benzamide
B5S
B5S
表記:3-{5-[(3-hydroxy-5-methoxyphenyl)amino]-2-(phenylcarbamoyl)phenoxy}propan-1-aminium
組成式:C23 H26 N3 O4
SMILES:O=C(Nc1ccccc1)c2ccc(cc2OCCC[NH3+])Nc3cc(O)cc(OC)c3
InChi:InChI=1S/C23H25N3O4/c1-29-20-13-18(12-19(27)15-20)25-17-8-9-21(22(14-17)30-11-5-10-24)23(28)26-16-6-3-2-4-7-16/h2-4,6-9,12-15,25,27H,5,10-11,24H2,1H3,(H,26,28)/p+1
定義日:2014-05-21
最終更新日:2014-10-03
公開日:2014-10-08
識別子（ID）:3-{5-[(3-hydroxy-5-methoxyphenyl)amino]-2-(phenylcarbamoyl)phenoxy}propan-1-aminium
PMK
PMK
表記:(4R,8S,16S,20R)-4,8,12,16,20-pentamethylheptacosyl dihydrogen phosphate
組成式:C32 H67 O4 P
SMILES:O=P(OCCCC(CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCCCCC)C)(O)O
InChi:InChI=1S/C32H67O4P/c1-7-8-9-10-11-17-28(2)18-12-19-29(3)20-13-21-30(4)22-14-23-31(5)24-15-25-32(6)26-16-27-36-37(33,34)35/h28-32H,7-27H2,1-6H3,(H2,33,34,35)/t28-,29+,30+,31+,32-/m1/s1
定義日:2014-02-25
最終更新日:2014-10-03
公開日:2014-10-08
識別子（ID）:(4R,8S,16S,20R)-4,8,12,16,20-pentamethylheptacosyl dihydrogen phosphate

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件を2024-09-11に公開中

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