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1U5
1U5
表記:(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid
組成式:C10 H14 O4
SMILES:O=C(O)C12OC(=O)C(CC1)(C2(C)C)C
InChi:InChI=1S/C10H14O4/c1-8(2)9(3)4-5-10(8,6(11)12)14-7(9)13/h4-5H2,1-3H3,(H,11,12)/t9-,10+/m1/s1
定義日:2013-06-05
最終更新日:2014-05-16
公開日:2014-05-21
識別子（ID）:(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid
1U6
1U6
表記:1,3-diethyl-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
組成式:C8 H12 N2 O2 S
SMILES:S=C1N(C(=O)CC(=O)N1CC)CC
InChi:InChI=1S/C8H12N2O2S/c1-3-9-6(11)5-7(12)10(4-2)8(9)13/h3-5H2,1-2H3
定義日:2013-06-05
最終更新日:2014-05-16
公開日:2014-05-21
識別子（ID）:1,3-diethyl-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
1U7
1U7
表記:(4R,4aS,8aS)-4-phenyldecahydroquinolin-4-ol
組成式:C15 H21 N O
SMILES:OC2(c1ccccc1)C3C(NCC2)CCCC3
InChi:InChI=1S/C15H21NO/c17-15(12-6-2-1-3-7-12)10-11-16-14-9-5-4-8-13(14)15/h1-3,6-7,13-14,16-17H,4-5,8-11H2/t13-,14-,15-/m0/s1
定義日:2013-06-05
最終更新日:2014-05-16
公開日:2014-05-21
識別子（ID）:(4R,4aS,8aS)-4-phenyldecahydroquinolin-4-ol
644
644
表記:2,6-bis[(2-carboxyphenyl)amino]benzoic acid
組成式:C21 H16 N2 O6
SMILES:O=C(O)c1ccccc1Nc3cccc(Nc2c(C(=O)O)cccc2)c3C(=O)O
InChi:InChI=1S/C21H16N2O6/c24-19(25)12-6-1-3-8-14(12)22-16-10-5-11-17(18(16)21(28)29)23-15-9-4-2-7-13(15)20(26)27/h1-11,22-23H,(H,24,25)(H,26,27)(H,28,29)
定義日:2013-08-12
最終更新日:2014-05-16
公開日:2014-05-21
識別子（ID）:2,6-bis[(2-carboxyphenyl)amino]benzoic acid
CG4
CG4
表記:4-[(3-{8-[(3,4-dimethoxyphenyl)amino]imidazo[1,2-a]pyrazin-6-yl}benzoyl)amino]benzoic acid
組成式:C28 H23 N5 O5
SMILES:O=C(O)c1ccc(cc1)NC(=O)c5cccc(c2nc(c3nccn3c2)Nc4ccc(OC)c(OC)c4)c5
InChi:InChI=1S/C28H23N5O5/c1-37-23-11-10-21(15-24(23)38-2)30-25-26-29-12-13-33(26)16-22(32-25)18-4-3-5-19(14-18)27(34)31-20-8-6-17(7-9-20)28(35)36/h3-16H,1-2H3,(H,30,32)(H,31,34)(H,35,36)
定義日:2014-03-19
最終更新日:2014-05-16
公開日:2014-05-21
識別子（ID）:4-[(3-{8-[(3,4-dimethoxyphenyl)amino]imidazo[1,2-a]pyrazin-6-yl}benzoyl)amino]benzoic acid
CIG
CIG
表記:2-AMINO-6-CHLOROPYRAZINE
組成式:C4 H4 Cl N3
SMILES:Clc1nc(N)cnc1
InChi:InChI=1S/C4H4ClN3/c5-3-1-7-2-4(6)8-3/h1-2H,(H2,6,8)
定義日:2004-11-12
最終更新日:2014-05-16
識別子（ID）:6-chloropyrazin-2-amine
4A1
4A1
表記:2-[(propylsulfonyl)amino]benzoic acid
組成式:C10 H13 N O4 S
SMILES:O=S(=O)(Nc1ccccc1C(=O)O)CCC
InChi:InChI=1S/C10H13NO4S/c1-2-7-16(14,15)11-9-6-4-3-5-8(9)10(12)13/h3-6,11H,2,7H2,1H3,(H,12,13)
定義日:2013-06-05
最終更新日:2014-05-16
公開日:2014-05-21
識別子（ID）:2-[(propylsulfonyl)amino]benzoic acid
6OD
6OD
表記:(2E,4E)-2-amino-6-oxohexa-2,4-dienoic acid
組成式:C6 H7 N O3
SMILES:O=C(O)C(=CC=CC=O)/N
InChi:InChI=1S/C6H7NO3/c7-5(6(9)10)3-1-2-4-8/h1-4H,7H2,(H,9,10)/b2-1+,5-3+
定義日:2012-12-06
最終更新日:2014-05-16
公開日:2014-05-21
識別子（ID）:(2E,4E)-2-amino-6-oxohexa-2,4-dienoic acid
6OH
6OH
表記:(2E,4E)-2-hydroxy-6-oxohexa-2,4-dienoic acid
組成式:C6 H6 O4
SMILES:O=C(O)C(/O)=CC=CC=O
InChi:InChI=1S/C6H6O4/c7-4-2-1-3-5(8)6(9)10/h1-4,8H,(H,9,10)/b2-1+,5-3+
定義日:2012-12-06
最終更新日:2014-05-16
公開日:2014-05-21
識別子（ID）:(2E,4E)-2-hydroxy-6-oxohexa-2,4-dienoic acid
2QM
2QM
表記:N~2~-{[(S)-carboxy(4-hydroxyphenyl)methyl]carbamoyl}-N~6~-(4-iodobenzoyl)-L-lysine
組成式:C22 H24 I N3 O7
SMILES:Ic1ccc(cc1)C(=O)NCCCCC(C(=O)O)NC(=O)NC(c2ccc(O)cc2)C(=O)O
InChi:InChI=1S/C22H24IN3O7/c23-15-8-4-14(5-9-15)19(28)24-12-2-1-3-17(20(29)30)25-22(33)26-18(21(31)32)13-6-10-16(27)11-7-13/h4-11,17-18,27H,1-3,12H2,(H,24,28)(H,29,30)(H,31,32)(H2,25,26,33)/t17-,18-/m0/s1
定義日:2014-01-09
最終更新日:2014-05-16
公開日:2014-05-21
識別子（ID）:N~2~-{[(S)-carboxy(4-hydroxyphenyl)methyl]carbamoyl}-N~6~-(4-iodobenzoyl)-L-lysine
2QN
2QN
表記:N~2~-{[(1S)-1-carboxy-2-(pyridin-4-yl)ethyl]carbamoyl}-N~6~-(4-iodobenzoyl)-L-lysine
組成式:C22 H25 I N4 O6
SMILES:Ic1ccc(cc1)C(=O)NCCCCC(C(=O)O)NC(=O)NC(C(=O)O)Cc2ccncc2
InChi:InChI=1S/C22H25IN4O6/c23-16-6-4-15(5-7-16)19(28)25-10-2-1-3-17(20(29)30)26-22(33)27-18(21(31)32)13-14-8-11-24-12-9-14/h4-9,11-12,17-18H,1-3,10,13H2,(H,25,28)(H,29,30)(H,31,32)(H2,26,27,33)/t17-,18-/m0/s1
定義日:2014-01-09
最終更新日:2014-05-16
公開日:2014-05-21
識別子（ID）:N~2~-{[(1S)-1-carboxy-2-(pyridin-4-yl)ethyl]carbamoyl}-N~6~-(4-iodobenzoyl)-L-lysine
2QP
2QP
表記:N~2~-{[(1S)-1-carboxy-2-(furan-2-yl)ethyl]carbamoyl}-N~6~-(4-iodobenzoyl)-L-lysine
組成式:C21 H24 I N3 O7
SMILES:Ic1ccc(cc1)C(=O)NCCCCC(C(=O)O)NC(=O)NC(C(=O)O)Cc2occc2
InChi:InChI=1S/C21H24IN3O7/c22-14-8-6-13(7-9-14)18(26)23-10-2-1-5-16(19(27)28)24-21(31)25-17(20(29)30)12-15-4-3-11-32-15/h3-4,6-9,11,16-17H,1-2,5,10,12H2,(H,23,26)(H,27,28)(H,29,30)(H2,24,25,31)/t16-,17-/m0/s1
定義日:2014-01-09
最終更新日:2014-05-16
公開日:2014-05-21
識別子（ID）:N~2~-{[(1S)-1-carboxy-2-(furan-2-yl)ethyl]carbamoyl}-N~6~-(4-iodobenzoyl)-L-lysine
2QQ
2QQ
表記:N~2~-{[(1S)-1-carboxybut-3-yn-1-yl]carbamoyl}-N~6~-(4-iodobenzoyl)-L-lysine
組成式:C19 H22 I N3 O6
SMILES:O=C(c1ccc(I)cc1)NCCCCC(C(=O)O)NC(=O)NC(C(=O)O)CC#C
InChi:InChI=1S/C19H22IN3O6/c1-2-5-14(17(25)26)22-19(29)23-15(18(27)28)6-3-4-11-21-16(24)12-7-9-13(20)10-8-12/h1,7-10,14-15H,3-6,11H2,(H,21,24)(H,25,26)(H,27,28)(H2,22,23,29)/t14-,15-/m0/s1
定義日:2014-01-09
最終更新日:2014-05-16
公開日:2014-05-21
識別子（ID）:N~2~-{[(1S)-1-carboxybut-3-yn-1-yl]carbamoyl}-N~6~-(4-iodobenzoyl)-L-lysine
2QS
2QS
表記:(2S)-2-[({(1S)-1-carboxy-2-[(2S)-oxiran-2-yl]ethyl}carbamoyl)amino]-6-[(4-iodobenzoyl)amino]hexanoic acid (non-preferred name)
組成式:C19 H24 I N3 O7
SMILES:O=C(NC(C(=O)O)CC1OC1)NC(C(=O)O)CCCCNC(=O)c2ccc(I)cc2
InChi:InChI=1S/C19H24IN3O7/c20-12-6-4-11(5-7-12)16(24)21-8-2-1-3-14(17(25)26)22-19(29)23-15(18(27)28)9-13-10-30-13/h4-7,13-15H,1-3,8-10H2,(H,21,24)(H,25,26)(H,27,28)(H2,22,23,29)/t13-,14-,15-/m0/s1
定義日:2014-01-09
最終更新日:2014-05-16
公開日:2014-05-21
識別子（ID）:(2S)-2-[({(1S)-1-carboxy-2-[(2S)-oxiran-2-yl]ethyl}carbamoyl)amino]-6-[(4-iodobenzoyl)amino]hexanoic acid (non-preferred name)
2R7
2R7
表記:N~2~-[(1-carboxycyclopropyl)carbamoyl]-N~6~-(4-iodobenzoyl)-L-lysine
組成式:C18 H22 I N3 O6
SMILES:O=C(NC(C(=O)O)CCCCNC(=O)c1ccc(I)cc1)NC2(C(=O)O)CC2
InChi:InChI=1S/C18H22IN3O6/c19-12-6-4-11(5-7-12)14(23)20-10-2-1-3-13(15(24)25)21-17(28)22-18(8-9-18)16(26)27/h4-7,13H,1-3,8-10H2,(H,20,23)(H,24,25)(H,26,27)(H2,21,22,28)/t13-/m0/s1
定義日:2014-01-10
最終更新日:2014-05-16
公開日:2014-05-21
識別子（ID）:N~2~-[(1-carboxycyclopropyl)carbamoyl]-N~6~-(4-iodobenzoyl)-L-lysine
2RS
2RS
表記:4-({4-[3-(morpholin-4-yl)propoxy]-6-[(2,4,6-trimethylphenyl)amino]-1,3,5-triazin-2-yl}amino)benzonitrile
組成式:C26 H31 N7 O2
SMILES:N#Cc1ccc(cc1)Nc2nc(nc(n2)Nc3c(cc(cc3C)C)C)OCCCN4CCOCC4
InChi:InChI=1S/C26H31N7O2/c1-18-15-19(2)23(20(3)16-18)29-25-30-24(28-22-7-5-21(17-27)6-8-22)31-26(32-25)35-12-4-9-33-10-13-34-14-11-33/h5-8,15-16H,4,9-14H2,1-3H3,(H2,28,29,30,31,32)
定義日:2014-01-14
最終更新日:2014-05-16
公開日:2014-05-21
識別子（ID）:4-({4-[3-(morpholin-4-yl)propoxy]-6-[(2,4,6-trimethylphenyl)amino]-1,3,5-triazin-2-yl}amino)benzonitrile
CH8
CH8
表記:5-CHLORO-2-PHENOXYPHENOL
組成式:C12 H9 Cl O2
SMILES:Clc2cc(O)c(Oc1ccccc1)cc2
InChi:InChI=1S/C12H9ClO2/c13-9-6-7-12(11(14)8-9)15-10-4-2-1-3-5-10/h1-8,14H
定義日:2012-03-04
最終更新日:2014-05-14
識別子（ID）:5-chloro-2-phenoxyphenol
I0P
I0P
表記:D-MYO INOSITOL 1,4,5,6 TETRAKISPHOSPHATE
組成式:C6 H16 O18 P4
SMILES:O=P(OC1C(OP(=O)(O)O)C(O)C(O)C(OP(=O)(O)O)C1OP(=O)(O)O)(O)O
InChi:InChI=1S/C6H16O18P4/c7-1-2(8)4(22-26(12,13)14)6(24-28(18,19)20)5(23-27(15,16)17)3(1)21-25(9,10)11/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2+,3-,4-,5+,6+/m1/s1
定義日:2011-11-01
最終更新日:2014-05-13
識別子（ID）:(1R,2S,3S,4R,5R,6S)-5,6-dihydroxycyclohexane-1,2,3,4-tetrayl tetrakis[dihydrogen (phosphate)]
GDP
GDP
表記:GUANOSINE-5'-DIPHOSPHATE
組成式:C10 H15 N5 O11 P2
SMILES:O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O
InChi:InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
定義日:1999-07-08
最終更新日:2014-05-12
識別子（ID）:guanosine 5'-(trihydrogen diphosphate)
JQF
JQF
表記:3-METHYL-N-[4-(4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)PHENYL)BUTANAMIDE
組成式:C19 H19 N3 O2
SMILES:O=C(Nc3ccc(C2=Nc1c(cccc1)C(=O)N2)cc3)CC(C)C
InChi:InChI=1S/C19H19N3O2/c1-12(2)11-17(23)20-14-9-7-13(8-10-14)18-21-16-6-4-3-5-15(16)19(24)22-18/h3-10,12H,11H2,1-2H3,(H,20,23)(H,21,22,24)
定義日:2013-06-20
最終更新日:2014-05-12
公開日:2013-10-30
識別子（ID）:3-methyl-N-[4-(4-oxo-3,4-dihydroquinazolin-2-yl)phenyl]butanamide
Z13
Z13
表記:(E)-N-[4-(trifluoromethyl)benzyl]-1-[4-(trifluoromethyl)phenyl]methanimine
組成式:C16 H11 F6 N
SMILES:FC(F)(F)c2ccc(/C=N/Cc1ccc(cc1)C(F)(F)F)cc2
InChi:InChI=1S/C16H11F6N/c17-15(18,19)13-5-1-11(2-6-13)9-23-10-12-3-7-14(8-4-12)16(20,21)22/h1-9H,10H2
定義日:2014-01-09
最終更新日:2014-05-09
公開日:2014-05-14
識別子（ID）:(E)-N-[4-(trifluoromethyl)benzyl]-1-[4-(trifluoromethyl)phenyl]methanimine
KIJ
KIJ
表記:3,4-dihydroxy-5-(3-nitrophenoxy)benzoic acid
組成式:C13 H9 N O7
SMILES:[O-][N+](=O)c2cccc(Oc1cc(cc(O)c1O)C(=O)O)c2
InChi:InChI=1S/C13H9NO7/c15-10-4-7(13(17)18)5-11(12(10)16)21-9-3-1-2-8(6-9)14(19)20/h1-6,15-16H,(H,17,18)
定義日:2013-05-09
最終更新日:2014-05-09
公開日:2014-05-14
識別子（ID）:3,4-dihydroxy-5-(3-nitrophenoxy)benzoic acid
KIU
KIU
表記:5-[(3-nitrobenzyl)oxy]benzene-1,3-dicarboxylic acid
組成式:C15 H11 N O7
SMILES:[O-][N+](=O)c1cccc(c1)COc2cc(cc(c2)C(=O)O)C(=O)O
InChi:InChI=1S/C15H11NO7/c17-14(18)10-5-11(15(19)20)7-13(6-10)23-8-9-2-1-3-12(4-9)16(21)22/h1-7H,8H2,(H,17,18)(H,19,20)
定義日:2013-05-09
最終更新日:2014-05-09
公開日:2014-05-14
識別子（ID）:5-[(3-nitrobenzyl)oxy]benzene-1,3-dicarboxylic acid
KIW
KIW
表記:5-[(3-nitrobenzyl)amino]benzene-1,3-dicarboxylic acid
組成式:C15 H12 N2 O6
SMILES:[O-][N+](=O)c1cccc(c1)CNc2cc(cc(c2)C(=O)O)C(=O)O
InChi:InChI=1S/C15H12N2O6/c18-14(19)10-5-11(15(20)21)7-12(6-10)16-8-9-2-1-3-13(4-9)17(22)23/h1-7,16H,8H2,(H,18,19)(H,20,21)
定義日:2013-05-09
最終更新日:2014-05-09
公開日:2014-05-14
識別子（ID）:5-[(3-nitrobenzyl)amino]benzene-1,3-dicarboxylic acid
2V1
2V1
表記:4-(methylsulfonyl)-N-[3-(8-{[4-(morpholin-4-ylcarbonyl)phenyl]amino}imidazo[1,2-a]pyrazin-6-yl)phenyl]benzamide
組成式:C31 H28 N6 O5 S
SMILES:O=C(c5ccc(Nc4nc(c2cccc(NC(=O)c1ccc(cc1)S(=O)(=O)C)c2)cn3ccnc34)cc5)N6CCOCC6
InChi:InChI=1S/C31H28N6O5S/c1-43(40,41)26-11-7-21(8-12-26)30(38)34-25-4-2-3-23(19-25)27-20-37-14-13-32-29(37)28(35-27)33-24-9-5-22(6-10-24)31(39)36-15-17-42-18-16-36/h2-14,19-20H,15-18H2,1H3,(H,33,35)(H,34,38)
定義日:2014-02-19
最終更新日:2014-05-09
公開日:2014-05-14
識別子（ID）:4-(methylsulfonyl)-N-[3-(8-{[4-(morpholin-4-ylcarbonyl)phenyl]amino}imidazo[1,2-a]pyrazin-6-yl)phenyl]benzamide

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