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8S3
8S3
表記:2-[[2,6-bis(chloranyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]amino]benzoic acid
組成式:C18 H14 Cl2 N2 O3
SMILES:Cc1onc(C)c1c2cc(Cl)c(Nc3ccccc3C(O)=O)c(Cl)c2
InChi:InChI=1S/C18H14Cl2N2O3/c1-9-16(10(2)25-22-9)11-7-13(19)17(14(20)8-11)21-15-6-4-3-5-12(15)18(23)24/h3-8,21H,1-2H3,(H,23,24)
定義日:2017-09-07
最終更新日:2019-05-24
公開日:2019-05-29
識別子（ID）:2-[[2,6-bis(chloranyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]amino]benzoic acid
LLS
LLS
表記:(3~{S})-3-[1-[4,5-bis(chloranyl)-1~{H}-benzimidazol-2-yl]-3-methyl-5-oxidanyl-pyrazol-4-yl]-3~{H}-2-benzofuran-1-one
組成式:C19 H12 Cl2 N4 O3
SMILES:Cc1nn(c(O)c1[CH]2OC(=O)c3ccccc23)c4[nH]c5ccc(Cl)c(Cl)c5n4
InChi:InChI=1S/C19H12Cl2N4O3/c1-8-13(16-9-4-2-3-5-10(9)18(27)28-16)17(26)25(24-8)19-22-12-7-6-11(20)14(21)15(12)23-19/h2-7,16,26H,1H3,(H,22,23)/t16-/m0/s1
定義日:2019-03-01
最終更新日:2019-05-24
公開日:2019-05-29
識別子（ID）:(3~{S})-3-[1-[4,5-bis(chloranyl)-1~{H}-benzimidazol-2-yl]-3-methyl-5-oxidanyl-pyrazol-4-yl]-3~{H}-2-benzofuran-1-one
LND
LND
表記:4-carbamoyl-1-(3-{2-[(E)-(hydroxyimino)methyl]-1H-imidazol-1-yl}propyl)pyridin-1-ium
組成式:C13 H16 N5 O2
SMILES:c1[n+](ccc(c1)C(N)=O)CCCn2c(ncc2)C=NO
InChi:InChI=1S/C13H15N5O2/c14-13(19)11-2-7-17(8-3-11)5-1-6-18-9-4-15-12(18)10-16-20/h2-4,7-10H,1,5-6H2,(H2-,14,15,19,20)/p+1
定義日:2019-03-05
最終更新日:2019-05-24
公開日:2019-05-29
識別子（ID）:4-carbamoyl-1-(3-{2-[(E)-(hydroxyimino)methyl]-1H-imidazol-1-yl}propyl)pyridin-1-ium
GJP
GJP
表記:4-hydroxyquinoline-3-carboxylic acid
組成式:C10 H7 N O3
SMILES:c12ccccc1c(c(cn2)C(O)=O)O
InChi:InChI=1S/C10H7NO3/c12-9-6-3-1-2-4-8(6)11-5-7(9)10(13)14/h1-5H,(H,11,12)(H,13,14)
定義日:2018-05-24
最終更新日:2019-05-24
公開日:2019-05-29
識別子（ID）:4-hydroxyquinoline-3-carboxylic acid
GJS
GJS
表記:4-hydroxybenzene-1,2-dicarboxylic acid
組成式:C8 H6 O5
SMILES:c1(C(O)=O)c(C(O)=O)ccc(c1)O
InChi:InChI=1S/C8H6O5/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3,9H,(H,10,11)(H,12,13)
定義日:2018-05-24
最終更新日:2019-05-24
公開日:2019-05-29
識別子（ID）:4-hydroxybenzene-1,2-dicarboxylic acid
GM7
GM7
表記:4-aminobenzene-1,2-dicarboxylic acid
組成式:C8 H7 N O4
SMILES:C(O)(c1cc(ccc1C(O)=O)N)=O
InChi:InChI=1S/C8H7NO4/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3H,9H2,(H,10,11)(H,12,13)
定義日:2018-05-29
最終更新日:2019-05-24
公開日:2019-05-29
識別子（ID）:4-aminobenzene-1,2-dicarboxylic acid
GNM
GNM
表記:8-bromo-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
組成式:C10 H6 Br N O3
SMILES:c2c(c1c(C(C(C(O)=O)=CN1)=O)cc2)Br
InChi:InChI=1S/C10H6BrNO3/c11-7-3-1-2-5-8(7)12-4-6(9(5)13)10(14)15/h1-4H,(H,12,13)(H,14,15)
定義日:2018-05-30
最終更新日:2019-05-24
公開日:2019-05-29
識別子（ID）:8-bromo-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
GNV
GNV
表記:4-hydroxyquinoline-3,8-dicarboxylic acid
組成式:C11 H7 N O5
SMILES:c2cc(c1c(c(c(C(O)=O)cn1)O)c2)C(O)=O
InChi:InChI=1S/C11H7NO5/c13-9-5-2-1-3-6(10(14)15)8(5)12-4-7(9)11(16)17/h1-4H,(H,12,13)(H,14,15)(H,16,17)
定義日:2018-05-30
最終更新日:2019-05-24
公開日:2019-05-29
識別子（ID）:4-hydroxyquinoline-3,8-dicarboxylic acid
GNY
GNY
表記:4-hydroxy-8-(propan-2-yl)quinoline-3-carboxylic acid
組成式:C13 H13 N O3
SMILES:c2c(c(c1c(c(C(C)C)ccc1)n2)O)C(O)=O
InChi:InChI=1S/C13H13NO3/c1-7(2)8-4-3-5-9-11(8)14-6-10(12(9)15)13(16)17/h3-7H,1-2H3,(H,14,15)(H,16,17)
定義日:2018-05-30
最終更新日:2019-05-24
公開日:2019-05-29
識別子（ID）:4-hydroxy-8-(propan-2-yl)quinoline-3-carboxylic acid
GOG
GOG
表記:3-hydroxybenzene-1,2-dicarboxylic acid
組成式:C8 H6 O5
SMILES:c1(c(C(O)=O)cccc1O)C(O)=O
InChi:InChI=1S/C8H6O5/c9-5-3-1-2-4(7(10)11)6(5)8(12)13/h1-3,9H,(H,10,11)(H,12,13)
定義日:2018-05-30
最終更新日:2019-05-24
公開日:2019-05-29
識別子（ID）:3-hydroxybenzene-1,2-dicarboxylic acid
F2E
F2E
表記:1-[(4-aminophenyl)methyl]-3-[(2~{S},3~{R})-1-[2-(2-bromophenyl)pyrazolidin-1-yl]-1-oxidanylidene-3-(3-oxidanylpropoxy)butan-2-yl]urea
組成式:C24 H32 Br N5 O4
SMILES:C[CH](OCCCO)[CH](NC(=O)NCc1ccc(N)cc1)C(=O)N2CCCN2c3ccccc3Br
InChi:InChI=1S/C24H32BrN5O4/c1-17(34-15-5-14-31)22(28-24(33)27-16-18-8-10-19(26)11-9-18)23(32)30-13-4-12-29(30)21-7-3-2-6-20(21)25/h2-3,6-11,17,22,31H,4-5,12-16,26H2,1H3,(H2,27,28,33)/t17-,22+/m1/s1
定義日:2018-05-17
最終更新日:2019-05-24
公開日:2019-05-29
識別子（ID）:1-[(4-aminophenyl)methyl]-3-[(2~{S},3~{R})-1-[2-(2-bromophenyl)pyrazolidin-1-yl]-1-oxidanylidene-3-(3-oxidanylpropoxy)butan-2-yl]urea
F2H
F2H
表記:4-[[3-[[3-[(4,8-disulfonatonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]phenyl]carbonylamino]naphthalene-1,5-disulfonate
組成式:C35 H22 N4 O15 S4
SMILES:[O-][S](=O)(=O)c1ccc(NC(=O)c2cccc(NC(=O)Nc3cccc(c3)C(=O)Nc4ccc(c5cccc(c45)[S]([O-])(=O)=O)[S]([O-])(=O)=O)c2)c6c1cccc6[S]([O-])(=O)=O
InChi:InChI=1S/C35H26N4O15S4/c40-33(38-25-13-15-27(55(43,44)45)23-9-3-11-29(31(23)25)57(49,50)51)19-5-1-7-21(17-19)36-35(42)37-22-8-2-6-20(18-22)34(41)39-26-14-16-28(56(46,47)48)24-10-4-12-30(32(24)26)58(52,53)54/h1-18H,(H,38,40)(H,39,41)(H2,36,37,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/p-4
定義日:2018-05-18
最終更新日:2019-05-24
公開日:2019-05-29
識別子（ID）:4-[[3-[[3-[(4,8-disulfonatonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]phenyl]carbonylamino]naphthalene-1,5-disulfonate
L8D
L8D
表記:(5S)-N-[(3S)-7-methoxy-1-methyl-2-oxo-2,3,4,5-tetrahydro-1H-pyrido[3,4-b]azepin-3-yl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide
組成式:C23 H24 N6 O3
SMILES:c1c2c(cc(OC)n1)CCC(C(N2C)=O)NC(=O)c3nc5n(n3)C(c4ccccc4)CC5
InChi:InChI=1S/C23H24N6O3/c1-28-18-13-24-20(32-2)12-15(18)8-9-16(23(28)31)25-22(30)21-26-19-11-10-17(29(19)27-21)14-6-4-3-5-7-14/h3-7,12-13,16-17H,8-11H2,1-2H3,(H,25,30)/t16-,17-/m0/s1
定義日:2019-02-12
最終更新日:2019-05-24
公開日:2019-05-29
識別子（ID）:(5S)-N-[(3S)-7-methoxy-1-methyl-2-oxo-2,3,4,5-tetrahydro-1H-pyrido[3,4-b]azepin-3-yl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide
LBA
LBA
表記:2-(4-{3-[4-(6-carboxy-1H-benzimidazol-2-yl)phenoxy]-2-hydroxypropoxy}phenyl)-1H-benzimidazole-5-carboxylic acid
組成式:C31 H24 N4 O7
SMILES:c4(OCC(COc1ccc(cc1)c2nc3c(n2)cc(cc3)C(O)=O)O)ccc(cc4)c5nc6c(n5)ccc(c6)C(O)=O
InChi:InChI=1S/C31H24N4O7/c36-21(15-41-22-7-1-17(2-8-22)28-32-24-11-5-19(30(37)38)13-26(24)34-28)16-42-23-9-3-18(4-10-23)29-33-25-12-6-20(31(39)40)14-27(25)35-29/h1-14,21,36H,15-16H2,(H,32,34)(H,33,35)(H,37,38)(H,39,40)
定義日:2019-02-15
最終更新日:2019-05-24
公開日:2019-05-29
識別子（ID）:2-(4-{3-[4-(6-carboxy-1H-benzimidazol-2-yl)phenoxy]-2-hydroxypropoxy}phenyl)-1H-benzimidazole-5-carboxylic acid
JUJ
JUJ
表記:1-[9-(6-aminopyridin-3-yl)-6,7-dichloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethan-1-one
組成式:C18 H16 Cl2 N4 O2
SMILES:C4N(C(CO)=O)Cc1c(nc3c1c(c2cnc(N)cc2)cc(c3Cl)Cl)C4
InChi:InChI=1S/C18H16Cl2N4O2/c19-12-5-10(9-1-2-14(21)22-6-9)16-11-7-24(15(26)8-25)4-3-13(11)23-18(16)17(12)20/h1-2,5-6,23,25H,3-4,7-8H2,(H2,21,22)
定義日:2018-09-24
最終更新日:2019-05-24
公開日:2019-05-29
識別子（ID）:1-[9-(6-aminopyridin-3-yl)-6,7-dichloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethan-1-one
JUM
JUM
表記:1-[6,7-dichloro-9-(1H-pyrazol-4-yl)-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethan-1-one
組成式:C16 H14 Cl2 N4 O2
SMILES:C1c2c(CCN1C(CO)=O)nc3c2c(cc(c3Cl)Cl)c4cnnc4
InChi:InChI=1S/C16H14Cl2N4O2/c17-11-3-9(8-4-19-20-5-8)14-10-6-22(13(24)7-23)2-1-12(10)21-16(14)15(11)18/h3-5,21,23H,1-2,6-7H2,(H,19,20)
定義日:2018-09-25
最終更新日:2019-05-24
公開日:2019-05-29
識別子（ID）:1-[6,7-dichloro-9-(1H-pyrazol-4-yl)-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethan-1-one
9G3
9G3
表記:7-chloro-6-fluoro-3-{2-oxo-3-[(2S)-piperidin-2-yl]propyl}quinazolin-4(3H)-one
組成式:C16 H17 Cl F N3 O2
SMILES:c1(F)c(Cl)cc2c(c1)C(=O)N(C=N2)CC(=O)CC3NCCCC3
InChi:InChI=1S/C16H17ClFN3O2/c17-13-7-15-12(6-14(13)18)16(23)21(9-20-15)8-11(22)5-10-3-1-2-4-19-10/h6-7,9-10,19H,1-5,8H2/t10-/m0/s1
定義日:2018-04-13
最終更新日:2019-05-24
公開日:2019-05-29
識別子（ID）:7-chloro-6-fluoro-3-{2-oxo-3-[(2S)-piperidin-2-yl]propyl}quinazolin-4(3H)-one
MKV
MKV
表記:2,3,4-tribromo-1H-pyrrole
組成式:C4 H2 Br3 N
SMILES:c1(c(Br)c(Br)cn1)Br
InChi:InChI=1S/C4H2Br3N/c5-2-1-8-4(7)3(2)6/h1,8H
定義日:2019-04-08
最終更新日:2019-05-24
公開日:2019-05-29
識別子（ID）:2,3,4-tribromo-1H-pyrrole
NM4
NM4
表記:(3S)-1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]-N-[(pyridin-4-yl)methyl]pyrrolidin-3-amine
組成式:C25 H26 Cl N5 O2
SMILES:c1(OC)cc(OC)c(cc1Cl)c5nc4cc(N3CCC(NCc2ccncc2)C3)ccn4c5
InChi:InChI=1S/C25H26ClN5O2/c1-32-23-13-24(33-2)21(26)12-20(23)22-16-31-10-6-19(11-25(31)29-22)30-9-5-18(15-30)28-14-17-3-7-27-8-4-17/h3-4,6-8,10-13,16,18,28H,5,9,14-15H2,1-2H3/t18-/m0/s1
定義日:2019-05-20
最終更新日:2019-05-24
公開日:2019-05-29
識別子（ID）:(3S)-1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]-N-[(pyridin-4-yl)methyl]pyrrolidin-3-amine
D49
D49
表記:2-[4-[(2~{R})-4-[4-(6-carboxy-1~{H}-benzimidazol-2-yl)phenoxy]-2-oxidanyl-butoxy]phenyl]-1~{H}-benzimidazole-5-carboxylic acid
組成式:C32 H26 N4 O7
SMILES:O[CH](CCOc1ccc(cc1)c2[nH]c3cc(ccc3n2)C(O)=O)COc4ccc(cc4)c5[nH]c6ccc(cc6n5)C(O)=O
InChi:InChI=1S/C32H26N4O7/c37-22(17-43-24-9-3-19(4-10-24)30-34-26-12-6-21(32(40)41)16-28(26)36-30)13-14-42-23-7-1-18(2-8-23)29-33-25-11-5-20(31(38)39)15-27(25)35-29/h1-12,15-16,22,37H,13-14,17H2,(H,33,35)(H,34,36)(H,38,39)(H,40,41)/t22-/m1/s1
定義日:2019-02-15
最終更新日:2019-05-24
公開日:2019-05-29
識別子（ID）:2-[4-[(2~{R})-4-[4-(6-carboxy-1~{H}-benzimidazol-2-yl)phenoxy]-2-oxidanyl-butoxy]phenyl]-1~{H}-benzimidazole-5-carboxylic acid
PT9
PT9
表記:[Pt(H2bapbpy)] platinum
組成式:C20 H16 N6 Pt
SMILES:[Pt].N(c1ccccn1)c2cccc(n2)c3cccc(Nc4ccccn4)n3
InChi:InChI=1S/C20H16N6.Pt/c1-3-13-21-17(9-1)25-19-11-5-7-15(23-19)16-8-6-12-20(24-16)26-18-10-2-4-14-22-18
定義日:2017-11-28
最終更新日:2019-05-24
公開日:2019-05-29
7MT
7MT
表記:Tb-Xo4
組成式:C20 H23 N5 O4 Tb
SMILES:O=C1O[Tb]23OC(=O)c4cccc(CN5CCNCCN(CC5)Cc6cccc1[n+]26)[n+]34
InChi:InChI=1S/C20H25N5O4.Tb/c26-19(27)17-5-1-3-15(22-17)13-24-9-7-21-8-10-25(12-11-24)14-16-4-2-6-18(23-16)20(28)29
定義日:2016-11-21
最終更新日:2019-05-23
公開日:2017-09-20
68G
68G
表記:13'2-hydroxyl-Chlorophyll a
組成式:C55 H72 Mg N4 O6
SMILES:C(C=C(/C)CCCC(C)CCCC(C)CCCC(C)C)OC(=O)CCC2=C(C)C1=CC9=N8[Mg]56N1C2=C3C(C(=O)OC)(O)C(=O)C4=C(C)C(N5=C34)=Cc7n6c(c(c7CC)C)C=C8C(=C9C)CC
InChi:InChI=1S/C55H73N4O6.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)65-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)51(58-44)50-52-49(53(61)55(50,63)54(62)64-12)38(11)45(59-52)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42
定義日:2016-02-17
最終更新日:2019-05-22
公開日:2016-05-04
識別子（ID）:[methyl 9,14-diethyl-21-hydroxy-4,8,13,18-tetramethyl-20-oxo-3-{3-oxo-3-[(3,7,11,15-tetramethylhexadec-2-en-1-yl)oxy]propyl}-3,4,23,25-tetradehydro-24,26-dihydrophorbine-21-carboxylatato(2-)-kappa~4~N~23~,N~24~,N~25~,N~26~]magnesium
Z3A
Z3A
表記:4-{[(2R,3R)-1,3-dihydroxybutan-2-yl]amino}-6-phenylpyrrolo[1,2-b]pyridazine-3-carboxamide
組成式:C18 H20 N4 O3
SMILES:O=C(c1cnn2c(c1NC(CO)C(O)C)cc(c2)c3ccccc3)N
InChi:InChI=1S/C18H20N4O3/c1-11(24)15(10-23)21-17-14(18(19)25)8-20-22-9-13(7-16(17)22)12-5-3-2-4-6-12/h2-9,11,15,21,23-24H,10H2,1H3,(H2,19,25)/t11-,15-/m1/s1
定義日:2019-02-12
最終更新日:2019-05-17
公開日:2019-05-22
識別子（ID）:4-{[(2R,3R)-1,3-dihydroxybutan-2-yl]amino}-6-phenylpyrrolo[1,2-b]pyridazine-3-carboxamide
XS4
XS4
表記:1-~{tert}-butyl-3-[6-(3,5-dimethoxyphenyl)-2-[[1-[1-(phenylmethyl)piperidin-4-yl]-1,2,3-triazol-4-yl]methylamino]pyrido[2,3-d]pyrimidin-7-yl]urea
組成式:C35 H42 N10 O3
SMILES:COc1cc(OC)cc(c1)c2cc3cnc(NCc4cn(nn4)C5CCN(CC5)Cc6ccccc6)nc3nc2NC(=O)NC(C)(C)C
InChi:InChI=1S/C35H42N10O3/c1-35(2,3)41-34(46)40-32-30(24-15-28(47-4)18-29(16-24)48-5)17-25-19-36-33(39-31(25)38-32)37-20-26-22-45(43-42-26)27-11-13-44(14-12-27)21-23-9-7-6-8-10-23/h6-10,15-19,22,27H,11-14,20-21H2,1-5H3,(H3,36,37,38,39,40,41,46)
定義日:2018-12-15
最終更新日:2019-05-17
公開日:2019-05-22
識別子（ID）:1-~{tert}-butyl-3-[6-(3,5-dimethoxyphenyl)-2-[[1-[1-(phenylmethyl)piperidin-4-yl]-1,2,3-triazol-4-yl]methylamino]pyrido[2,3-d]pyrimidin-7-yl]urea

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