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2K9
2K9
表記:9-phenyl-4H-imidazo[1,2-a]indeno[1,2-e]pyrazin-4-one
組成式:C19 H11 N3 O
SMILES:O=C4N=C2C(=Cc3c(c1ccccc1)cccc23)n5ccnc45
InChi:InChI=1S/C19H11N3O/c23-19-18-20-9-10-22(18)16-11-15-13(12-5-2-1-3-6-12)7-4-8-14(15)17(16)21-19/h1-11H
定義日:2013-11-14
最終更新日:2015-03-20
公開日:2015-03-25
識別子（ID）:9-phenyl-4H-imidazo[1,2-a]indeno[1,2-e]pyrazin-4-one
HXJ
HXJ
表記:2-[[(E,2S,3R)-2-(hexanoylamino)-3-oxidanyl-dec-4-enoxy]-oxidanyl-phosphoryl]oxyethyl-trimethyl-azanium
組成式:C21 H44 N2 O6 P
SMILES:O=P(OCC(NC(=O)CCCCC)C(O)/C=C/CCCCC)(OCC[N+](C)(C)C)O
InChi:InChI=1S/C21H43N2O6P/c1-6-8-10-11-13-14-20(24)19(22-21(25)15-12-9-7-2)18-29-30(26,27)28-17-16-23(3,4)5/h13-14,19-20,24H,6-12,15-18H2,1-5H3,(H-,22,25,26,27)/p+1/b14-13+/t19-,20+/m0/s1
定義日:2014-07-11
最終更新日:2015-02-27
公開日:2015-03-04
識別子（ID）:(4S,7S)-4-hydroxy-7-[(1R,2E)-1-hydroxyoct-2-en-1-yl]-N,N,N-trimethyl-9-oxo-3,5-dioxa-8-aza-4-phosphatetradecan-1-aminium 4-oxide
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
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
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
E29
E29
表記:(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoic acid
組成式:C10 H7 Cl N4 O2
SMILES:O=C(O)C=Cc1cc(Cl)ccc1n2nnnc2
InChi:InChI=1S/C10H7ClN4O2/c11-8-2-3-9(15-6-12-13-14-15)7(5-8)1-4-10(16)17/h1-6H,(H,16,17)/b4-1+
定義日:2014-02-26
最終更新日:2015-02-06
公開日:2015-02-11
識別子（ID）:(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoic acid
ECP
ECP
表記:(2E)-3-methyl-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidenedecahydronaphthalen-1-yl]pent-2-en-1-yl trihydrogen diphosphate
組成式:C20 H36 O7 P2
SMILES:O=P(O)(O)OP(=O)(O)OC/C=C(C)CCC1C(=C)CCC2C(CCCC12C)(C)C
InChi:InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18H,2,6-10,12-14H2,1,3-5H3,(H,24,25)(H2,21,22,23)/b15-11+/t17-,18-,20+/m1/s1
定義日:2013-06-06
最終更新日:2015-01-30
公開日:2015-02-04
識別子（ID）:(2E)-3-methyl-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidenedecahydronaphthalen-1-yl]pent-2-en-1-yl trihydrogen diphosphate
AOB
AOB
表記:(E)-2-amino-4-oxo-6-styryl-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
組成式:C15 H11 N5 O
SMILES:N#Cc1c(nc2N=C(N)NC(=O)c12)C=Cc3ccccc3
InChi:InChI=1S/C15H11N5O/c16-8-10-11(7-6-9-4-2-1-3-5-9)18-13-12(10)14(21)20-15(17)19-13/h1-7H,(H4,17,18,19,20,21)/b7-6+
定義日:2014-01-15
最終更新日:2015-01-16
公開日:2015-01-21
識別子（ID）:2-amino-4-oxo-6-[(E)-2-phenylethenyl]-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
IZ9
IZ9
表記:(E)-2,4-diamino-6-(4-methylstyryl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
組成式:C16 H14 N6
SMILES:N#Cc2c1c(nc(nc1nc2C=Cc3ccc(cc3)C)N)N
InChi:InChI=1S/C16H14N6/c1-9-2-4-10(5-3-9)6-7-12-11(8-17)13-14(18)21-16(19)22-15(13)20-12/h2-7H,1H3,(H5,18,19,20,21,22)/b7-6+
定義日:2014-01-15
最終更新日:2015-01-16
公開日:2015-01-21
識別子（ID）:2,4-diamino-6-[(E)-2-(4-methylphenyl)ethenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
MMK
MMK
表記:2-{[(2-{[(E)-2-(dimethylamino)ethenyl](ethyl)amino}-2-oxoethyl)amino]methyl}pyridine-4-carboxylic acid
組成式:C15 H22 N4 O3
SMILES:O=C(O)c1ccnc(c1)CNCC(=O)N(C=CN(C)C)CC
InChi:InChI=1S/C15H22N4O3/c1-4-19(8-7-18(2)3)14(20)11-16-10-13-9-12(15(21)22)5-6-17-13/h5-9,16H,4,10-11H2,1-3H3,(H,21,22)/b8-7+
定義日:2014-12-22
最終更新日:2015-01-09
公開日:2015-01-14
識別子（ID）:2-{[(2-{[(E)-2-(dimethylamino)ethenyl](ethyl)amino}-2-oxoethyl)amino]methyl}pyridine-4-carboxylic acid
3L3
3L3
表記:[(E)-2-(2-{[2-(2-amino-8-bromo-6-oxo-1,6-dihydro-9H-purin-9-yl)ethyl][(E)-2-phosphonoethenyl]amino}ethoxy)ethenyl]phosphonic acid
組成式:C13 H19 Br N6 O8 P2
SMILES:O=P(O)(O)/C=C/N(CCO/C=C/P(=O)(O)O)CCn1c2N=C(NC(=O)c2nc1Br)N
InChi:InChI=1S/C13H19BrN6O8P2/c14-12-16-9-10(17-13(15)18-11(9)21)20(12)2-1-19(4-7-29(22,23)24)3-5-28-6-8-30(25,26)27/h4,6-8H,1-3,5H2,(H2,22,23,24)(H2,25,26,27)(H3,15,17,18,21)/b7-4+,8-6+
定義日:2014-09-11
最終更新日:2015-01-02
公開日:2015-01-07
識別子（ID）:[(E)-2-(2-{[2-(2-amino-8-bromo-6-oxo-1,6-dihydro-9H-purin-9-yl)ethyl][(E)-2-phosphonoethenyl]amino}ethoxy)ethenyl]phosphonic acid
3L4
3L4
表記:[(2-{[2-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)ethyl][(E)-2-phosphonoethenyl]amino}ethoxy)methyl]phosphonic acid
組成式:C12 H20 N6 O8 P2
SMILES:O=P(O)(O)/C=C/N(CCOCP(=O)(O)O)CCn1c2N=C(NC(=O)c2nc1)N
InChi:InChI=1S/C12H20N6O8P2/c13-12-15-10-9(11(19)16-12)14-7-18(10)2-1-17(4-6-27(20,21)22)3-5-26-8-28(23,24)25/h4,6-7H,1-3,5,8H2,(H2,20,21,22)(H2,23,24,25)(H3,13,15,16,19)/b6-4+
定義日:2014-09-11
最終更新日:2015-01-02
公開日:2015-01-07
識別子（ID）:[(2-{[2-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)ethyl][(E)-2-phosphonoethenyl]amino}ethoxy)methyl]phosphonic acid
3L7
3L7
表記:(2-{[2-(6-oxo-1,6-dihydro-9H-purin-9-yl)ethyl](2-{[(E)-2-phosphonoethenyl]oxy}ethyl)amino}ethyl)phosphonic acid
組成式:C13 H21 N5 O8 P2
SMILES:O=P(O)(O)/C=C/OCCN(CCP(=O)(O)O)CCn1c2N=CNC(=O)c2nc1
InChi:InChI=1S/C13H21N5O8P2/c19-13-11-12(14-9-15-13)18(10-16-11)2-1-17(4-7-27(20,21)22)3-5-26-6-8-28(23,24)25/h6,8-10H,1-5,7H2,(H,14,15,19)(H2,20,21,22)(H2,23,24,25)/b8-6+
定義日:2014-09-11
最終更新日:2015-01-02
公開日:2015-01-07
識別子（ID）:(2-{[2-(6-oxo-1,6-dihydro-9H-purin-9-yl)ethyl](2-{[(E)-2-phosphonoethenyl]oxy}ethyl)amino}ethyl)phosphonic acid
I13
I13
表記:1-(2-{3-[(1E)-N-(2-aminoethoxy)ethanimidoyl]phenyl}propan-2-yl)-3-(4-chloro-3-nitrophenyl)urea
組成式:C20 H24 Cl N5 O4
SMILES:O=[N+]([O-])c1cc(ccc1Cl)NC(=O)NC(c2cccc(C(=NOCCN)C)c2)(C)C
InChi:InChI=1S/C20H24ClN5O4/c1-13(25-30-10-9-22)14-5-4-6-15(11-14)20(2,3)24-19(27)23-16-7-8-17(21)18(12-16)26(28)29/h4-8,11-12H,9-10,22H2,1-3H3,(H2,23,24,27)/b25-13+
定義日:2014-11-26
最終更新日:2014-12-26
公開日:2014-12-31
識別子（ID）:1-(2-{3-[(1E)-N-(2-aminoethoxy)ethanimidoyl]phenyl}propan-2-yl)-3-(4-chloro-3-nitrophenyl)urea
Y1N
Y1N
表記:2-methyl-2-[4-[2-[4-[(E)-phenyldiazenyl]phenoxy]ethyl]phenoxy]propanoic acid
組成式:C24 H24 N2 O4
SMILES:O=C(O)C(Oc1ccc(cc1)CCOc3ccc(/N=N/c2ccccc2)cc3)(C)C
InChi:InChI=1S/C24H24N2O4/c1-24(2,23(27)28)30-22-12-8-18(9-13-22)16-17-29-21-14-10-20(11-15-21)26-25-19-6-4-3-5-7-19/h3-15H,16-17H2,1-2H3,(H,27,28)/b26-25+
定義日:2013-12-05
最終更新日:2014-12-19
公開日:2014-12-24
識別子（ID）:2-methyl-2-[4-(2-{4-[(E)-phenyldiazenyl]phenoxy}ethyl)phenoxy]propanoic acid
3X1
3X1
表記:(2E)-dodec-2-enoic acid
組成式:C12 H22 O2
SMILES:O=C(O)/C=C/CCCCCCCCC
InChi:InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h10-11H,2-9H2,1H3,(H,13,14)/b11-10+
定義日:2014-12-02
最終更新日:2014-12-19
公開日:2014-12-24
識別子（ID）:(2E)-dodec-2-enoic acid
E91
E91
表記:4-[(E)-(9H-fluoren-9-ylidenehydrazinylidene)methyl]benzoic acid
組成式:C21 H14 N2 O2
SMILES:O=C(O)c1ccc(cc1)C=NN=C4/c2ccccc2c3c4cccc3
InChi:InChI=1S/C21H14N2O2/c24-21(25)15-11-9-14(10-12-15)13-22-23-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-13H,(H,24,25)/b22-13+
定義日:2014-10-20
最終更新日:2014-12-12
公開日:2014-12-17
識別子（ID）:4-[(E)-(9H-fluoren-9-ylidenehydrazinylidene)methyl]benzoic acid
1W9
1W9
表記:(2R)-2-[(E)-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-3-oxidanyl-propanoic acid
組成式:C11 H15 N2 O8 P
SMILES:O=C(O)C(/N=C/c1c(cnc(c1O)C)COP(=O)(O)O)CO
InChi:InChI=1S/C11H15N2O8P/c1-6-10(15)8(3-13-9(4-14)11(16)17)7(2-12-6)5-21-22(18,19)20/h2-3,9,14-15H,4-5H2,1H3,(H,16,17)(H2,18,19,20)/b13-3+/t9-/m1/s1
定義日:2014-02-24
最終更新日:2014-12-05
公開日:2014-12-10
識別子（ID）:(E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-D-serine
T0T
T0T
表記:(1R)-1-{4-[(E)-2-(2-aminophenyl)ethenyl]phenyl}-1,4-anhydro-2-deoxy-5-O-phosphonato-D-erythro-pentitol
組成式:C19 H22 N O6 P
SMILES:O=P(O)(OCC3OC(c2ccc(C=Cc1ccccc1N)cc2)CC3O)O
InChi:InChI=1S/C19H22NO6P/c20-16-4-2-1-3-14(16)8-5-13-6-9-15(10-7-13)18-11-17(21)19(26-18)12-25-27(22,23)24/h1-10,17-19,21H,11-12,20H2,(H2,22,23,24)/b8-5+/t17-,18+,19+/m0/s1
定義日:2014-06-24
最終更新日:2014-11-28
公開日:2014-12-03
識別子（ID）:(1R)-1-{4-[(E)-2-(2-aminophenyl)ethenyl]phenyl}-1,4-anhydro-2-deoxy-5-O-phosphono-D-erythro-pentitol
PWF
PWF
表記:2-phenylethyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
組成式:C18 H18 O4
SMILES:O=C(OCCc1ccccc1)C=Cc2cc(OC)c(O)cc2
InChi:InChI=1S/C18H18O4/c1-21-17-13-15(7-9-16(17)19)8-10-18(20)22-12-11-14-5-3-2-4-6-14/h2-10,13,19H,11-12H2,1H3/b10-8+
定義日:2014-03-28
最終更新日:2014-11-21
公開日:2014-11-26
識別子（ID）:2-phenylethyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
PWH
PWH
表記:3-methylbut-2-en-1-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
組成式:C14 H16 O4
SMILES:O=C(OCC=C(/C)C)C=Cc1cc(O)c(O)cc1
InChi:InChI=1S/C14H16O4/c1-10(2)7-8-18-14(17)6-4-11-3-5-12(15)13(16)9-11/h3-7,9,15-16H,8H2,1-2H3/b6-4+
定義日:2014-03-28
最終更新日:2014-11-21
公開日:2014-11-26
識別子（ID）:3-methylbut-2-en-1-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
WW3
WW3
表記:4-[(E)-azepan-1-yldiazenyl]benzenesulfonamide
組成式:C12 H18 N4 O2 S
SMILES:O=S(=O)(N)c2ccc(/N=N/N1CCCCCC1)cc2
InChi:InChI=1S/C12H18N4O2S/c13-19(17,18)12-7-5-11(6-8-12)14-15-16-9-3-1-2-4-10-16/h5-8H,1-4,9-10H2,(H2,13,17,18)/b15-14+
定義日:2014-04-25
最終更新日:2014-11-21
公開日:2014-11-26
識別子（ID）:4-[(E)-azepan-1-yldiazenyl]benzenesulfonamide
3C1
3C1
表記:4-ethyl-3,4-dihydro-2H-pyrido[4,3-e][1,2,4]thiadiazine 1,1-dioxide
組成式:C8 H11 N3 O2 S
SMILES:O=S2(=O)c1cnccc1N(CN2)CC
InChi:InChI=1S/C8H11N3O2S/c1-2-11-6-10-14(12,13)8-5-9-4-3-7(8)11/h3-5,10H,2,6H2,1H3
定義日:2014-07-25
最終更新日:2014-11-14
公開日:2014-11-19
識別子（ID）:4-ethyl-3,4-dihydro-2H-pyrido[4,3-e][1,2,4]thiadiazine 1,1-dioxide
3C2
3C2
表記:4-ethyl-3,4-dihydro-2H-pyrido[3,2-e][1,2,4]thiadiazine 1,1-dioxide
組成式:C8 H11 N3 O2 S
SMILES:O=S2(=O)c1ncccc1N(CN2)CC
InChi:InChI=1S/C8H11N3O2S/c1-2-11-6-10-14(12,13)8-7(11)4-3-5-9-8/h3-5,10H,2,6H2,1H3
定義日:2014-07-25
最終更新日:2014-11-14
公開日:2014-11-19
識別子（ID）:4-ethyl-3,4-dihydro-2H-pyrido[3,2-e][1,2,4]thiadiazine 1,1-dioxide
2VC
2VC
表記:N-[(2S)-5-(carbamimidamidooxy)-1-oxo-1-{[(1E,3S)-5-phenyl-1-(pyrimidin-2-ylsulfonyl)pent-1-en-3-yl]amino}pentan-2-yl]-4-methylpiperazine-1-carboxamide
組成式:C27 H39 N9 O5 S
SMILES:O=C(N1CCN(C)CC1)NC(C(=O)NC(/C=C/S(=O)(=O)c2ncccn2)CCc3ccccc3)CCCONC(=[N@H])N
InChi:InChI=1S/C27H39N9O5S/c1-35-15-17-36(18-16-35)27(38)33-23(9-5-19-41-34-25(28)29)24(37)32-22(11-10-21-7-3-2-4-8-21)12-20-42(39,40)26-30-13-6-14-31-26/h2-4,6-8,12-14,20,22-23H,5,9-11,15-19H2,1H3,(H,32,37)(H,33,38)(H4,28,29,34)/b20-12+/t22-,23-/m0/s1
定義日:2014-05-09
最終更新日:2014-11-07
公開日:2014-11-12
識別子（ID）:N-[(2S)-5-(carbamimidamidooxy)-1-oxo-1-{[(1E,3S)-5-phenyl-1-(pyrimidin-2-ylsulfonyl)pent-1-en-3-yl]amino}pentan-2-yl]-4-methylpiperazine-1-carboxamide

223532

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