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ZKW
ZKW
表記:1-[(2,4-dichlorophenyl)methyl]pyrazole-3,5-dicarboxylic acid
組成式:C12 H8 Cl2 N2 O4
SMILES:O=C(O)c1cc(nn1Cc2c(Cl)cc(Cl)cc2)C(=O)O
InChi:InChI=1S/C12H8Cl2N2O4/c13-7-2-1-6(8(14)3-7)5-16-10(12(19)20)4-9(15-16)11(17)18/h1-4H,5H2,(H,17,18)(H,19,20)
定義日:2014-12-03
最終更新日:2015-08-14
公開日:2015-08-19
識別子（ID）:1-(2,4-dichlorobenzyl)-1H-pyrazole-3,5-dicarboxylic acid
MZS
MZS
表記:1-[(4-fluorophenyl)methyl]pyrazole-3,5-dicarboxylic acid
組成式:C12 H9 F N2 O4
SMILES:O=C(O)c1cc(nn1Cc2ccc(F)cc2)C(=O)O
InChi:InChI=1S/C12H9FN2O4/c13-8-3-1-7(2-4-8)6-15-10(12(18)19)5-9(14-15)11(16)17/h1-5H,6H2,(H,16,17)(H,18,19)
定義日:2014-12-03
最終更新日:2015-08-14
公開日:2015-08-19
識別子（ID）:1-(4-fluorobenzyl)-1H-pyrazole-3,5-dicarboxylic acid
M81
M81
表記:1-[(2-chlorophenyl)methyl]pyrazole-3,5-dicarboxylic acid
組成式:C12 H9 Cl N2 O4
SMILES:O=C(O)c1cc(nn1Cc2c(Cl)cccc2)C(=O)O
InChi:InChI=1S/C12H9ClN2O4/c13-8-4-2-1-3-7(8)6-15-10(12(18)19)5-9(14-15)11(16)17/h1-5H,6H2,(H,16,17)(H,18,19)
定義日:2014-12-03
最終更新日:2015-08-14
公開日:2015-08-19
識別子（ID）:1-(2-chlorobenzyl)-1H-pyrazole-3,5-dicarboxylic acid
4UC
4UC
表記:N-[4-(acetylsulfamoyl)phenyl]-2-(4-ethoxyphenyl)quinoline-4-carboxamide
組成式:C26 H23 N3 O5 S
SMILES:c4(ccc(NC(c3c1ccccc1nc(c2ccc(OCC)cc2)c3)=O)cc4)S(=O)(=O)NC(=O)C
InChi:InChI=1S/C26H23N3O5S/c1-3-34-20-12-8-18(9-13-20)25-16-23(22-6-4-5-7-24(22)28-25)26(31)27-19-10-14-21(15-11-19)35(32,33)29-17(2)30/h4-16H,3H2,1-2H3,(H,27,31)(H,29,30)
定義日:2015-05-28
最終更新日:2015-08-14
公開日:2015-08-19
識別子（ID）:N-[4-(acetylsulfamoyl)phenyl]-2-(4-ethoxyphenyl)quinoline-4-carboxamide
AGW
AGW
表記:[(2S,3S,4R,5R)-2,5-bis(hydroxymethyl)-2-[(2R,3R,4R,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4-[oxidanyl-[(2R,3R,4S,5S)-2,4,5-tris(oxidanyl)oxan-3-yl]oxy-phosphoryl]oxy-oxolan-3-yl] benzoate
組成式:C24 H35 O19 P
SMILES:O=C(OC3C(OC1OC(CO)C(O)C(O)C1O)(OC(CO)C3OP(=O)(OC2C(O)C(O)COC2O)O)CO)c4ccccc4
InChi:InChI=1S/C24H35O19P/c25-6-12-15(30)16(31)17(32)23(38-12)41-24(9-27)20(39-21(33)10-4-2-1-3-5-10)18(13(7-26)40-24)42-44(35,36)43-19-14(29)11(28)8-37-22(19)34/h1-5,11-20,22-23,25-32,34H,6-9H2,(H,35,36)/t11-,12+,13+,14-,15-,16+,17+,18+,19+,20-,22+,23+,24-/m0/s1
定義日:2014-03-20
最終更新日:2015-08-14
公開日:2015-08-19
識別子（ID）:(2S,3S,4R,5R)-2,5-bis(hydroxymethyl)-4-{[(R)-hydroxy{[(2R,3R,4S,5S)-2,4,5-trihydroxytetrahydro-2H-pyran-3-yl]oxy}phosphoryl]oxy}-2-{[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}tetrahydrofuran-3-yl benzoate (non-preferred name)
4HS
4HS
表記:5-bromopyridin-2(1H)-one
組成式:C5 H4 Br N O
SMILES:C=1NC(=O)C=CC=1Br
InChi:InChI=1S/C5H4BrNO/c6-4-1-2-5(8)7-3-4/h1-3H,(H,7,8)
定義日:2015-03-19
最終更新日:2015-08-14
公開日:2015-08-19
識別子（ID）:5-bromopyridin-2(1H)-one
JJD
JJD
表記:2-[(4R)-4-(4-cyanophenyl)-5-ethanoyl-6-methyl-2-oxidanylidene-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]ethanoic acid
組成式:C23 H18 F3 N3 O4
SMILES:CC(=O)C1=C(C)N(C(=O)N(CC(O)=O)[CH]1c2ccc(cc2)C#N)c3cccc(c3)C(F)(F)F
InChi:InChI=1S/C23H18F3N3O4/c1-13-20(14(2)30)21(16-8-6-15(11-27)7-9-16)28(12-19(31)32)22(33)29(13)18-5-3-4-17(10-18)23(24,25)26/h3-10,21H,12H2,1-2H3,(H,31,32)/t21-/m1/s1
定義日:2015-04-17
最終更新日:2015-08-14
公開日:2015-08-19
識別子（ID）:2-[(4R)-4-(4-cyanophenyl)-5-ethanoyl-6-methyl-2-oxidanylidene-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]ethanoic acid
JJS
JJS
表記:5-[(6R)-5-ethanoyl-4-methyl-2-oxidanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-6-yl]pyridine-2-carbonitrile
組成式:C20 H15 F3 N4 O2
SMILES:CC(=O)C1=C(C)N(C(=O)N[CH]1c2ccc(nc2)C#N)c3cccc(c3)C(F)(F)F
InChi:InChI=1S/C20H15F3N4O2/c1-11-17(12(2)28)18(13-6-7-15(9-24)25-10-13)26-19(29)27(11)16-5-3-4-14(8-16)20(21,22)23/h3-8,10,18H,1-2H3,(H,26,29)/t18-/m1/s1
定義日:2015-04-17
最終更新日:2015-08-14
公開日:2015-08-19
識別子（ID）:5-[(6R)-5-ethanoyl-4-methyl-2-oxidanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-6-yl]pyridine-2-carbonitrile
JJX
JJX
表記:(4R)-4-(4-cyanophenyl)-6-methyl-2-oxidanylidene-3-[2-oxidanylidene-2-(4-propan-2-ylpiperazin-1-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile
組成式:C29 H29 F3 N6 O2
SMILES:CC(C)N1CCN(CC1)C(=O)CN2[CH](c3ccc(cc3)C#N)C(=C(C)N(C2=O)c4cccc(c4)C(F)(F)F)C#N
InChi:InChI=1S/C29H29F3N6O2/c1-19(2)35-11-13-36(14-12-35)26(39)18-37-27(22-9-7-21(16-33)8-10-22)25(17-34)20(3)38(28(37)40)24-6-4-5-23(15-24)29(30,31)32/h4-10,15,19,27H,11-14,18H2,1-3H3/t27-/m1/s1
定義日:2015-04-17
最終更新日:2015-08-14
公開日:2015-08-19
識別子（ID）:(4R)-4-(4-cyanophenyl)-6-methyl-2-oxidanylidene-3-[2-oxidanylidene-2-(4-propan-2-ylpiperazin-1-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile
PFO
PFO
表記:4-{4-(4-fluorophenyl)-1-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]-1H-imidazol-5-yl}pyrimidin-2-amine
組成式:C22 H22 F N7 O
SMILES:Fc1ccc(cc1)c3ncn(c3c2nc(ncc2)N)C5CCN(Cc4nocc4)CC5
InChi:InChI=1S/C22H22FN7O/c23-16-3-1-15(2-4-16)20-21(19-5-9-25-22(24)27-19)30(14-26-20)18-6-10-29(11-7-18)13-17-8-12-31-28-17/h1-5,8-9,12,14,18H,6-7,10-11,13H2,(H2,24,25,27)
定義日:2014-06-18
最終更新日:2015-08-07
公開日:2015-08-12
識別子（ID）:4-{4-(4-fluorophenyl)-1-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]-1H-imidazol-5-yl}pyrimidin-2-amine
YD3
YD3
表記:8-[[(3R,4R)-3-[[1,1-bis(oxidanylidene)thian-4-yl]methoxy]piperidin-4-yl]amino]-3-methyl-5-(5-methylpyridin-3-yl)-1H-quinolin-2-one
組成式:C27 H34 N4 O4 S
SMILES:Cc1cncc(c1)c2ccc(N[CH]3CCNC[CH]3OCC4CC[S](=O)(=O)CC4)c5NC(=O)C(=Cc25)C
InChi:InChI=1S/C27H34N4O4S/c1-17-11-20(14-29-13-17)21-3-4-24(26-22(21)12-18(2)27(32)31-26)30-23-5-8-28-15-25(23)35-16-19-6-9-36(33,34)10-7-19/h3-4,11-14,19,23,25,28,30H,5-10,15-16H2,1-2H3,(H,31,32)/t23-,25-/m1/s1
定義日:2015-07-11
最終更新日:2015-08-07
公開日:2015-08-12
識別子（ID）:8-[[(3R,4R)-3-[[1,1-bis(oxidanylidene)thian-4-yl]methoxy]piperidin-4-yl]amino]-3-methyl-5-(5-methylpyridin-3-yl)-1H-quinolin-2-one
YEJ
YEJ
表記:8-[[(3R,4R)-3-[[1,1-bis(oxidanylidene)thian-4-yl]methoxy]piperidin-4-yl]amino]-3-methyl-1H-1,7-naphthyridin-2-one
組成式:C20 H28 N4 O4 S
SMILES:CC1=Cc2ccnc(N[CH]3CCNC[CH]3OCC4CC[S](=O)(=O)CC4)c2NC1=O
InChi:InChI=1S/C20H28N4O4S/c1-13-10-15-2-7-22-19(18(15)24-20(13)25)23-16-3-6-21-11-17(16)28-12-14-4-8-29(26,27)9-5-14/h2,7,10,14,16-17,21H,3-6,8-9,11-12H2,1H3,(H,22,23)(H,24,25)/t16-,17-/m1/s1
定義日:2015-07-11
最終更新日:2015-08-07
公開日:2015-08-12
識別子（ID）:8-[[(3R,4R)-3-[[1,1-bis(oxidanylidene)thian-4-yl]methoxy]piperidin-4-yl]amino]-3-methyl-1H-1,7-naphthyridin-2-one
P31
P31
表記:5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-{[6-(trifluoromethyl)pyridin-3-yl]methyl}pyridin-2-amine
組成式:C20 H15 Cl F3 N5
SMILES:FC(F)(F)c1ncc(cc1)CNc2ncc(cc2)Cc4c3cc(Cl)cnc3nc4
InChi:InChI=1S/C20H15ClF3N5/c21-15-6-16-14(10-28-19(16)29-11-15)5-12-2-4-18(26-7-12)27-9-13-1-3-17(25-8-13)20(22,23)24/h1-4,6-8,10-11H,5,9H2,(H,26,27)(H,28,29)
定義日:2014-09-03
最終更新日:2015-08-07
公開日:2015-08-12
識別子（ID）:5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-{[6-(trifluoromethyl)pyridin-3-yl]methyl}pyridin-2-amine
WM3
WM3
表記:benzenesulfonohydrazide
組成式:C6 H8 N2 O2 S
SMILES:O=S(=O)(NN)c1ccccc1
InChi:InChI=1S/C6H8N2O2S/c7-8-11(9,10)6-4-2-1-3-5-6/h1-5,8H,7H2
定義日:2013-10-16
最終更新日:2015-08-07
公開日:2015-08-12
識別子（ID）:benzenesulfonohydrazide
WM4
WM4
表記:benzohydrazide
組成式:C7 H8 N2 O
SMILES:O=C(NN)c1ccccc1
InChi:InChI=1S/C7H8N2O/c8-9-7(10)6-4-2-1-3-5-6/h1-5H,8H2,(H,9,10)
定義日:2013-10-16
最終更新日:2015-08-07
公開日:2015-08-12
識別子（ID）:benzohydrazide
TT4
TT4
表記:1-phenyl-1H-1,2,4-triazole-3,5-diamine
組成式:C8 H9 N5
SMILES:n1c(N)n(nc1N)c2ccccc2
InChi:InChI=1S/C8H9N5/c9-7-11-8(10)13(12-7)6-4-2-1-3-5-6/h1-5H,(H4,9,10,11,12)
定義日:2015-01-15
最終更新日:2015-08-07
公開日:2015-08-12
識別子（ID）:1-phenyl-1H-1,2,4-triazole-3,5-diamine
WCA
WCA
表記:p-coumaroyl-CoA
組成式:C30 H42 N7 O18 P3 S
SMILES:c12n(cnc1c(ncn2)N)C4OC(COP(OP(OCC(C(C(NCCC(NCCSC(C=Cc3ccc(cc3)O)=O)=O)=O)O)(C)C)(O)=O)(=O)O)C(OP(O)(O)=O)C4O
InChi:InChI=1S/C30H42N7O18P3S/c1-30(2,25(42)28(43)33-10-9-20(39)32-11-12-59-21(40)8-5-17-3-6-18(38)7-4-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-8,15-16,19,23-25,29,38,41-42H,9-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/b8-5+/t19-,23-,24-,25+,29-/m1/s1
定義日:2015-07-31
最終更新日:2015-08-07
公開日:2015-08-12
識別子（ID）:S-{(3S,5S,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} (2E)-3-(4-hydroxyphenyl)prop-2-enethioate (non-preferred name)
0E1
0E1
表記:(7R)-2-hydroxy-7-(propan-2-yl)-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile
組成式:C12 H14 N2 O2
SMILES:N#Cc1cc2c(nc1O)CC(OC2)C(C)C
InChi:InChI=1S/C12H14N2O2/c1-7(2)11-4-10-9(6-16-11)3-8(5-13)12(15)14-10/h3,7,11H,4,6H2,1-2H3,(H,14,15)/t11-/m1/s1
定義日:2012-08-01
最終更新日:2015-08-07
公開日:2015-08-12
識別子（ID）:(7R)-2-hydroxy-7-(propan-2-yl)-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile
31D
31D
表記:4-({2-[(4-tert-butylbenzoyl)amino]benzoyl}amino)benzoic acid
組成式:C25 H24 N2 O4
SMILES:O=C(Nc2ccccc2C(=O)Nc1ccc(C(=O)O)cc1)c3ccc(cc3)C(C)(C)C
InChi:InChI=1S/C25H24N2O4/c1-25(2,3)18-12-8-16(9-13-18)22(28)27-21-7-5-4-6-20(21)23(29)26-19-14-10-17(11-15-19)24(30)31/h4-15H,1-3H3,(H,26,29)(H,27,28)(H,30,31)
定義日:2014-05-16
最終更新日:2015-08-07
公開日:2015-08-12
識別子（ID）:4-({2-[(4-tert-butylbenzoyl)amino]benzoyl}amino)benzoic acid
620
620
表記:N~1~-[3-(benzyloxy)benzyl]-1H-tetrazole-1,5-diamine
組成式:C15 H16 N6 O
SMILES:n3nnn(NCc2cc(OCc1ccccc1)ccc2)c3N
InChi:InChI=1S/C15H16N6O/c16-15-18-19-20-21(15)17-10-13-7-4-8-14(9-13)22-11-12-5-2-1-3-6-12/h1-9,17H,10-11H2,(H2,16,18,20)
定義日:2015-01-20
最終更新日:2015-08-07
公開日:2015-08-12
識別子（ID）:N~1~-[3-(benzyloxy)benzyl]-1H-tetrazole-1,5-diamine
691
691
表記:N-(quinolin-3-yl)acetamide
組成式:C11 H10 N2 O
SMILES:O=C(C)Nc1cnc2c(c1)cccc2
InChi:InChI=1S/C11H10N2O/c1-8(14)13-10-6-9-4-2-3-5-11(9)12-7-10/h2-7H,1H3,(H,13,14)
定義日:2015-03-23
最終更新日:2015-08-07
公開日:2015-08-12
識別子（ID）:N-(quinolin-3-yl)acetamide
3WK
3WK
表記:4-[(4-aminophenyl)amino]pyrido[2,3-d]pyrimidin-5(6H)-one
組成式:C13 H11 N5 O
SMILES:O=C1c2c(ncnc2N=CC1)Nc3ccc(N)cc3
InChi:InChI=1S/C13H11N5O/c14-8-1-3-9(4-2-8)18-13-11-10(19)5-6-15-12(11)16-7-17-13/h1-4,6-7H,5,14H2,(H,16,17,18)
定義日:2014-11-26
最終更新日:2015-08-07
公開日:2015-08-12
識別子（ID）:4-[(4-aminophenyl)amino]pyrido[2,3-d]pyrimidin-5(6H)-one
37V
37V
表記:{2-[(1,3-benzothiazol-2-ylmethyl)carbamoyl]-5-fluorophenoxy}acetic acid
組成式:C17 H13 F N2 O4 S
SMILES:O=C(O)COc1cc(F)ccc1C(=O)NCc2nc3ccccc3s2
InChi:InChI=1S/C17H13FN2O4S/c18-10-5-6-11(13(7-10)24-9-16(21)22)17(23)19-8-15-20-12-3-1-2-4-14(12)25-15/h1-7H,8-9H2,(H,19,23)(H,21,22)
定義日:2014-07-01
最終更新日:2015-08-07
公開日:2015-08-12
識別子（ID）:{2-[(1,3-benzothiazol-2-ylmethyl)carbamoyl]-5-fluorophenoxy}acetic acid
40K
40K
表記:[(7S)-6-(4-chlorophenyl)-3-(thiophen-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid
組成式:C16 H11 Cl N4 O2 S2
SMILES:Clc4ccc(C1=Nn2c(nnc2SC1CC(=O)O)c3sccc3)cc4
InChi:InChI=1S/C16H11ClN4O2S2/c17-10-5-3-9(4-6-10)14-12(8-13(22)23)25-16-19-18-15(21(16)20-14)11-2-1-7-24-11/h1-7,12H,8H2,(H,22,23)/t12-/m0/s1
定義日:2015-01-05
最終更新日:2015-08-07
公開日:2015-08-12
識別子（ID）:[(7S)-6-(4-chlorophenyl)-3-(thiophen-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid
42A
42A
表記:1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
組成式:C8 H5 N3
SMILES:N#Cc2c1cccnc1nc2
InChi:InChI=1S/C8H5N3/c9-4-6-5-11-8-7(6)2-1-3-10-8/h1-3,5H,(H,10,11)
定義日:2015-01-19
最終更新日:2015-08-07
公開日:2015-08-12
識別子（ID）:1H-pyrrolo[2,3-b]pyridine-3-carbonitrile

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