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I5H
I5H
表記:(5S)-5-(1H-indol-3-ylmethyl)imidazolidine-2,4-dione
組成式:C12 H11 N3 O2
SMILES:O=C1NC(=O)C(N1)Cc2cnc3ccccc23
InChi:InChI=1S/C12H11N3O2/c16-11-10(14-12(17)15-11)5-7-6-13-9-4-2-1-3-8(7)9/h1-4,6,10,13H,5H2,(H2,14,15,16,17)/t10-/m0/s1
定義日:2014-05-02
最終更新日:2014-06-27
公開日:2014-07-02
識別子（ID）:(5S)-5-(1H-indol-3-ylmethyl)imidazolidine-2,4-dione
B5H
B5H
表記:(5Z)-5-[(3-bromophenyl)methylidene]imidazolidine-2,4-dione
組成式:C10 H7 Br N2 O2
SMILES:O=C2NC(=Cc1cc(Br)ccc1)/C(=O)N2
InChi:InChI=1S/C10H7BrN2O2/c11-7-3-1-2-6(4-7)5-8-9(14)13-10(15)12-8/h1-5H,(H2,12,13,14,15)/b8-5-
定義日:2014-05-01
最終更新日:2014-06-27
公開日:2014-07-02
識別子（ID）:(5Z)-5-(3-bromobenzylidene)imidazolidine-2,4-dione
YXX
YXX
表記:chloro(1-{5-[di(pyridin-2-yl-kappaN)amino]pentyl}pyrrolidine-2,5-dione)ruthenium
組成式:C19 H22 Cl N4 O2 Ru
SMILES:O=C1N(C(=O)CC1)CCCCCN3c2n(cccc2)[Ru](Cl)n4c3cccc4
InChi:InChI=1S/C19H22N4O2.ClH.Ru/c24-18-10-11-19(25)23(18)15-7-1-6-14-22(16-8-2-4-12-20-16)17-9-3-5-13-21-17
定義日:2013-05-27
最終更新日:2014-06-20
公開日:2014-06-25
識別子（ID）:chloro(1-{5-[di(pyridin-2-yl-kappaN)amino]pentyl}pyrrolidine-2,5-dione)ruthenium
YXZ
YXZ
表記:chloro[N,N-di(pyridin-2-yl-kappaN)pentane-1,5-diamine]ruthenium
組成式:C15 H20 Cl N4 Ru
SMILES:Cl[Ru]3n1ccccc1N(c2n3cccc2)CCCCCN
InChi:InChI=1S/C15H20N4.ClH.Ru/c16-10-4-1-7-13-19(14-8-2-5-11-17-14)15-9-3-6-12-18-15
定義日:2013-05-24
最終更新日:2014-06-20
公開日:2014-06-25
識別子（ID）:chloro[N,N-di(pyridin-2-yl-kappaN)pentane-1,5-diamine]ruthenium
YL3
YL3
表記:({[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}methyl)phosphonic acid
組成式:C14 H14 N3 O3 P S
SMILES:O=P(O)(O)CNc1ncnc2sc(cc12)c3ccc(cc3)C
InChi:InChI=1S/C14H14N3O3PS/c1-9-2-4-10(5-3-9)12-6-11-13(17-8-21(18,19)20)15-7-16-14(11)22-12/h2-7H,8H2,1H3,(H,15,16,17)(H2,18,19,20)
定義日:2013-07-18
最終更新日:2014-06-20
公開日:2014-06-25
識別子（ID）:({[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}methyl)phosphonic acid
2WW
2WW
表記:[(1S)-1-amino-3-methylbutyl]phosphonic acid
組成式:C5 H14 N O3 P
SMILES:O=P(O)(O)C(N)CC(C)C
InChi:InChI=1S/C5H14NO3P/c1-4(2)3-5(6)10(7,8)9/h4-5H,3,6H2,1-2H3,(H2,7,8,9)/t5-/m0/s1
定義日:2014-03-21
最終更新日:2014-06-20
公開日:2014-06-25
識別子（ID）:[(1S)-1-amino-3-methylbutyl]phosphonic acid
2X0
2X0
表記:[(1R)-1-amino-3-phenylpropyl]phosphonic acid
組成式:C9 H14 N O3 P
SMILES:O=P(O)(O)C(N)CCc1ccccc1
InChi:InChI=1S/C9H14NO3P/c10-9(14(11,12)13)7-6-8-4-2-1-3-5-8/h1-5,9H,6-7,10H2,(H2,11,12,13)/t9-/m1/s1
定義日:2014-03-26
最終更新日:2014-06-20
公開日:2014-06-25
識別子（ID）:[(1R)-1-amino-3-phenylpropyl]phosphonic acid
M72
M72
表記:(2R,3R)-2-hydroxy-3-methoxy-3-phenylpropanoic acid
組成式:C10 H12 O4
SMILES:O=C(O)C(O)C(OC)c1ccccc1
InChi:InChI=1S/C10H12O4/c1-14-9(8(11)10(12)13)7-5-3-2-4-6-7/h2-6,8-9,11H,1H3,(H,12,13)/t8-,9-/m1/s1
定義日:2013-08-21
最終更新日:2014-06-20
公開日:2014-06-25
識別子（ID）:(2R,3R)-2-hydroxy-3-methoxy-3-phenylpropanoic acid
M74
M74
表記:(2S,3R)-2,3-dihydroxy-3-phenylpropanoic acid
組成式:C9 H10 O4
SMILES:O=C(O)C(O)C(O)c1ccccc1
InChi:InChI=1S/C9H10O4/c10-7(8(11)9(12)13)6-4-2-1-3-5-6/h1-5,7-8,10-11H,(H,12,13)/t7-,8+/m1/s1
定義日:2013-08-21
最終更新日:2014-06-20
公開日:2014-06-25
識別子（ID）:(2S,3R)-2,3-dihydroxy-3-phenylpropanoic acid
MB2
MB2
表記:5-({[(4-fluorophenyl)sulfonyl]carbamoyl}amino)pyridine-2-sulfonamide
組成式:C12 H11 F N4 O5 S2
SMILES:O=S(=O)(c2ncc(NC(=O)NS(=O)(=O)c1ccc(F)cc1)cc2)N
InChi:InChI=1S/C12H11FN4O5S2/c13-8-1-4-10(5-2-8)24(21,22)17-12(18)16-9-3-6-11(15-7-9)23(14,19)20/h1-7H,(H2,14,19,20)(H2,16,17,18)
定義日:2013-05-23
最終更新日:2014-06-20
公開日:2014-06-25
識別子（ID）:5-({[(4-fluorophenyl)sulfonyl]carbamoyl}amino)pyridine-2-sulfonamide
MB4
MB4
表記:5-({[(2-methylphenyl)sulfonyl]carbamoyl}amino)pyridine-2-sulfonamide
組成式:C13 H14 N4 O5 S2
SMILES:O=S(=O)(c2ncc(NC(=O)NS(=O)(=O)c1ccccc1C)cc2)N
InChi:InChI=1S/C13H14N4O5S2/c1-9-4-2-3-5-11(9)24(21,22)17-13(18)16-10-6-7-12(15-8-10)23(14,19)20/h2-8H,1H3,(H2,14,19,20)(H2,16,17,18)
定義日:2013-05-23
最終更新日:2014-06-20
公開日:2014-06-25
識別子（ID）:5-({[(2-methylphenyl)sulfonyl]carbamoyl}amino)pyridine-2-sulfonamide
MB6
MB6
表記:5-({[(4-chlorophenyl)sulfonyl]carbamoyl}amino)pyridine-2-sulfonamide
組成式:C12 H11 Cl N4 O5 S2
SMILES:O=S(=O)(c2ncc(NC(=O)NS(=O)(=O)c1ccc(Cl)cc1)cc2)N
InChi:InChI=1S/C12H11ClN4O5S2/c13-8-1-4-10(5-2-8)24(21,22)17-12(18)16-9-3-6-11(15-7-9)23(14,19)20/h1-7H,(H2,14,19,20)(H2,16,17,18)
定義日:2013-05-23
最終更新日:2014-06-20
公開日:2014-06-25
識別子（ID）:5-({[(4-chlorophenyl)sulfonyl]carbamoyl}amino)pyridine-2-sulfonamide
MB7
MB7
表記:5-({[(4-methylphenyl)sulfonyl]carbamoyl}amino)pyridine-2-sulfonamide
組成式:C13 H14 N4 O5 S2
SMILES:O=S(=O)(c2ncc(NC(=O)NS(=O)(=O)c1ccc(cc1)C)cc2)N
InChi:InChI=1S/C13H14N4O5S2/c1-9-2-5-11(6-3-9)24(21,22)17-13(18)16-10-4-7-12(15-8-10)23(14,19)20/h2-8H,1H3,(H2,14,19,20)(H2,16,17,18)
定義日:2013-05-23
最終更新日:2014-06-20
公開日:2014-06-25
識別子（ID）:5-({[(4-methylphenyl)sulfonyl]carbamoyl}amino)pyridine-2-sulfonamide
2B2
2B2
表記:4-(2-methyl-1,3-thiazol-4-yl)-N-(3,3,3-trifluoropropyl)benzamide
組成式:C14 H13 F3 N2 O S
SMILES:FC(F)(F)CCNC(=O)c2ccc(c1nc(sc1)C)cc2
InChi:InChI=1S/C14H13F3N2OS/c1-9-19-12(8-21-9)10-2-4-11(5-3-10)13(20)18-7-6-14(15,16)17/h2-5,8H,6-7H2,1H3,(H,18,20)
定義日:2013-08-13
最終更新日:2014-06-20
公開日:2014-06-25
識別子（ID）:4-(2-methyl-1,3-thiazol-4-yl)-N-(3,3,3-trifluoropropyl)benzamide
2B3
2B3
表記:4-(2-{[(propylsulfonyl)amino]methyl}-1,3-thiazol-4-yl)-N-(3,3,3-trifluoropropyl)benzamide
組成式:C17 H20 F3 N3 O3 S2
SMILES:O=S(=O)(NCc1nc(cs1)c2ccc(C(=O)NCCC(F)(F)F)cc2)CCC
InChi:InChI=1S/C17H20F3N3O3S2/c1-2-9-28(25,26)22-10-15-23-14(11-27-15)12-3-5-13(6-4-12)16(24)21-8-7-17(18,19)20/h3-6,11,22H,2,7-10H2,1H3,(H,21,24)
定義日:2013-08-13
最終更新日:2014-06-20
公開日:2014-06-25
識別子（ID）:4-(2-{[(propylsulfonyl)amino]methyl}-1,3-thiazol-4-yl)-N-(3,3,3-trifluoropropyl)benzamide
2D1
2D1
表記:N-(3-methylbutyl)-4-(2-methyl-1,3-thiazol-4-yl)benzenesulfonamide
組成式:C15 H20 N2 O2 S2
SMILES:O=S(=O)(NCCC(C)C)c2ccc(c1nc(sc1)C)cc2
InChi:InChI=1S/C15H20N2O2S2/c1-11(2)8-9-16-21(18,19)14-6-4-13(5-7-14)15-10-20-12(3)17-15/h4-7,10-11,16H,8-9H2,1-3H3
定義日:2013-08-13
最終更新日:2014-06-20
公開日:2014-06-25
識別子（ID）:N-(3-methylbutyl)-4-(2-methyl-1,3-thiazol-4-yl)benzenesulfonamide
D00
D00
表記:2'-deoxy-N-ethylcytidine 5'-(dihydrogen phosphate)
組成式:C11 H18 N3 O7 P
SMILES:O=P(O)(O)OCC2OC(N1C(=O)N=C(NCC)C=C1)CC2O
InChi:InChI=1S/C11H18N3O7P/c1-2-12-9-3-4-14(11(16)13-9)10-5-7(15)8(21-10)6-20-22(17,18)19/h3-4,7-8,10,15H,2,5-6H2,1H3,(H,12,13,16)(H2,17,18,19)/t7-,8+,10+/m0/s1
定義日:2014-06-06
最終更新日:2014-06-20
公開日:2014-06-25
識別子（ID）:2'-deoxy-N-ethylcytidine 5'-(dihydrogen phosphate)
2G1
2G1
表記:4-(2-methyl-1,3-thiazol-4-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide
組成式:C13 H13 F3 N2 O2 S2
SMILES:FC(F)(F)CCNS(=O)(=O)c2ccc(c1nc(sc1)C)cc2
InChi:InChI=1S/C13H13F3N2O2S2/c1-9-18-12(8-21-9)10-2-4-11(5-3-10)22(19,20)17-7-6-13(14,15)16/h2-5,8,17H,6-7H2,1H3
定義日:2013-08-13
最終更新日:2014-06-20
公開日:2014-06-25
識別子（ID）:4-(2-methyl-1,3-thiazol-4-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide
2H2
2H2
表記:4-{3-[(phenylsulfonyl)amino]prop-1-yn-1-yl}-N-(3,3,3-trifluoropropyl)benzamide
組成式:C19 H17 F3 N2 O3 S
SMILES:O=S(=O)(NCC#Cc1ccc(C(=O)NCCC(F)(F)F)cc1)c2ccccc2
InChi:InChI=1S/C19H17F3N2O3S/c20-19(21,22)12-14-23-18(25)16-10-8-15(9-11-16)5-4-13-24-28(26,27)17-6-2-1-3-7-17/h1-3,6-11,24H,12-14H2,(H,23,25)
定義日:2013-08-13
最終更新日:2014-06-20
公開日:2014-06-25
識別子（ID）:4-{3-[(phenylsulfonyl)amino]prop-1-yn-1-yl}-N-(3,3,3-trifluoropropyl)benzamide
IOR
IOR
表記:N~5~-[(5R)-5-methyl-4-oxo-4,5-dihydro-1H-imidazol-2-yl]-L-ornithine
組成式:C9 H16 N4 O3
SMILES:O=C1N=C(NCCCC(C(=O)O)N)NC1C
InChi:InChI=1S/C9H16N4O3/c1-5-7(14)13-9(12-5)11-4-2-3-6(10)8(15)16/h5-6H,2-4,10H2,1H3,(H,15,16)(H2,11,12,13,14)/t5-,6+/m1/s1
定義日:2014-05-28
最終更新日:2014-06-20
公開日:2014-06-25
識別子（ID）:N~5~-[(5R)-5-methyl-4-oxo-4,5-dihydro-1H-imidazol-2-yl]-L-ornithine
2GK
2GK
表記:(2E)-3-[2-(dihydroxyboranyl)-1-benzothiophen-3-yl]prop-2-enoic acid
組成式:C11 H9 B O4 S
SMILES:O=C(O)C=Cc1c2ccccc2sc1B(O)O
InChi:InChI=1S/C11H9BO4S/c13-10(14)6-5-8-7-3-1-2-4-9(7)17-11(8)12(15)16/h1-6,15-16H,(H,13,14)/b6-5+
定義日:2014-02-21
最終更新日:2014-06-19
公開日:2014-06-18
識別子（ID）:(2E)-3-[2-(dihydroxyboranyl)-1-benzothiophen-3-yl]prop-2-enoic acid
RU0
RU0
表記:Tetrakis(acetato)chloridodiruthenium(II,III)
組成式:C8 H12 Cl2 O8 Ru2
SMILES:Cl[Ru]2314oc(o[Ru]4(Cl)(oc(o1)C)(oc(o2)C)oc(o3)C)C
InChi:InChI=1S/4C2H4O2.2ClH.2Ru/c4*1-2(3)4
定義日:2014-03-11
最終更新日:2014-06-13
公開日:2014-06-18
識別子（ID）:bis(mu-acetato-kappaO:kappaO')[bis(mu-acetato-kappaO':kappaO)]dichlorodiruthenium(Ru-Ru)
X29
X29
表記:4-(6-bromo[1,2,4]triazolo[4,3-a]pyridin-3-yl)-6-chlorobenzene-1,3-diol
組成式:C12 H7 Br Cl N3 O2
SMILES:Clc3cc(c1nnc2ccc(Br)cn12)c(O)cc3O
InChi:InChI=1S/C12H7BrClN3O2/c13-6-1-2-11-15-16-12(17(11)5-6)7-3-8(14)10(19)4-9(7)18/h1-5,18-19H
定義日:2013-06-24
最終更新日:2014-06-13
公開日:2014-06-18
識別子（ID）:4-(6-bromo[1,2,4]triazolo[4,3-a]pyridin-3-yl)-6-chlorobenzene-1,3-diol
S36
S36
表記:3,4-dihydroisoquinolin-2(1H)-yl[2,4-dihydroxy-5-(propan-2-yl)phenyl]methanone
組成式:C19 H21 N O3
SMILES:O=C(c1cc(c(O)cc1O)C(C)C)N3Cc2c(cccc2)CC3
InChi:InChI=1S/C19H21NO3/c1-12(2)15-9-16(18(22)10-17(15)21)19(23)20-8-7-13-5-3-4-6-14(13)11-20/h3-6,9-10,12,21-22H,7-8,11H2,1-2H3
定義日:2013-06-24
最終更新日:2014-06-13
公開日:2014-06-18
識別子（ID）:3,4-dihydroisoquinolin-2(1H)-yl[2,4-dihydroxy-5-(propan-2-yl)phenyl]methanone
SXJ
SXJ
表記:(13alpha,18alpha)-2-cyano-3-hydroxy-12-oxooleana-2,9(11)-dien-28-oic acid
組成式:C31 H43 N O4
SMILES:O=C(O)C12CCC3(C)C4(C(=CC(=O)C3C2CC(C)(C)CC1)C5(CC(C#N)=C(O)C(C5CC4)(C)C)C)C
InChi:InChI=1S/C31H43NO4/c1-26(2)10-12-31(25(35)36)13-11-30(7)23(19(31)16-26)20(33)14-22-28(5)15-18(17-32)24(34)27(3,4)21(28)8-9-29(22,30)6/h14,19,21,23,34H,8-13,15-16H2,1-7H3,(H,35,36)/t19-,21-,23-,28-,29+,30+,31-/m0/s1
定義日:2014-04-09
最終更新日:2014-06-13
公開日:2014-06-18
識別子（ID）:(13alpha,18alpha)-2-cyano-3-hydroxy-12-oxooleana-2,9(11)-dien-28-oic acid

223532

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