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PAK
PAK
表記:9-CYANO PAULLONE
組成式:C17 H11 N3 O
SMILES:N#Cc4cc1c(nc2c1CC(=O)Nc3ccccc23)cc4
InChi:InChI=1S/C17H11N3O/c18-9-10-5-6-15-12(7-10)13-8-16(21)19-14-4-2-1-3-11(14)17(13)20-15/h1-7,20H,8H2,(H,19,21)
定義日:2004-04-26
最終更新日:2011-06-04
識別子（ID）:6-oxo-5,6,7,12-tetrahydroindolo[3,2-d][1]benzazepine-9-carbonitrile
OGG
OGG
表記:2-(2-CARBAMOYLMETHOXY-ETHOXY)-ACETAMIDE
組成式:C6 H12 N2 O4
SMILES:O=C(N)COCCOCC(=O)N
InChi:InChI=1S/C6H12N2O4/c7-5(9)3-11-1-2-12-4-6(8)10/h1-4H2,(H2,7,9)(H2,8,10)
定義日:2004-02-02
最終更新日:2011-06-04
識別子（ID）:2,2'-[ethane-1,2-diylbis(oxy)]diacetamide
ZS4
ZS4
表記:2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-1H-benzimidazole
組成式:C19 H21 F2 N7 O2
SMILES:FC(F)c2nc1ccccc1n2c3nc(nc(n3)N4CCOCC4)N5CCOCC5
InChi:InChI=1S/C19H21F2N7O2/c20-15(21)16-22-13-3-1-2-4-14(13)28(16)19-24-17(26-5-9-29-10-6-26)23-18(25-19)27-7-11-30-12-8-27/h1-4,15H,5-12H2
定義日:2009-11-09
最終更新日:2011-06-04
識別子（ID）:2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-1H-benzimidazole
PP7
PP7
表記:METHYL CYCLO[(2S)-2-[[(1R)-1-(N-(L-N-(3-METHYLBUTANOYL)VALYL-L-ASPARTYL)AMINO)-3-METHYLBUTYL]HYDROXYPHOSPHINYLOXY]-3-(3-AMINOMETHYL)PHENYLPROPANOATE
組成式:C30 H47 N4 O9 P
SMILES:O=C(NC(C(=O)NC2C(=O)NC(CC(C)C)P(=O)(O)OC(C(=O)OC)Cc1cc(ccc1)CNC(=O)C2)C(C)C)CC(C)C
InChi:InChI=1S/C30H47N4O9P/c1-17(2)11-25(36)33-27(19(5)6)29(38)32-22-15-24(35)31-16-21-10-8-9-20(13-21)14-23(30(39)42-7)43-44(40,41)26(12-18(3)4)34-28(22)37/h8-10,13,17-19,22-23,26-27H,11-12,14-16H2,1-7H3,(H,31,35)(H,32,38)(H,33,36)(H,34,37)(H,40,41)/t22-,23-,26+,27-/m0/s1
定義日:1999-08-23
最終更新日:2011-06-04
識別子（ID）:methyl (6S,9R,10R,12S)-10-hydroxy-6-{[N-(3-methylbutanoyl)-L-valyl]amino}-9-(2-methylpropyl)-4,7-dioxo-11-oxa-3,8-diaza-10-phosphabicyclo[12.3.1]octadeca-1(18),14,16-triene-12-carboxylate 10-oxide
PP8
PP8
表記:2-[(1R)-1-(N-(3-METHYLBUTANOYL)-L-VALYL-L-ASPARAGINYL)-AMINO)-3-METHYLBUTYL]HYDROXYPHOSPHINYLOXY]-3-PHENYLPROPANOIC ACID METHYLESTER
組成式:C29 H47 N4 O9 P
SMILES:O=C(NC(C(=O)NC(C(=O)NC(CC(C)C)P(=O)(OC(C(=O)OC)Cc1ccccc1)O)CC(=O)N)C(C)C)CC(C)C
InChi:InChI=1S/C29H47N4O9P/c1-17(2)13-24(35)32-26(19(5)6)28(37)31-21(16-23(30)34)27(36)33-25(14-18(3)4)43(39,40)42-22(29(38)41-7)15-20-11-9-8-10-12-20/h8-12,17-19,21-22,25-26H,13-16H2,1-7H3,(H2,30,34)(H,31,37)(H,32,35)(H,33,36)(H,39,40)/t21-,22-,25+,26-/m0/s1
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:N-(3-methylbutanoyl)-L-valyl-N~1~-{(1R)-1-[(S)-[(1S)-1-benzyl-2-methoxy-2-oxoethoxy](hydroxy)phosphoryl]-3-methylbutyl}-L-aspartamide
094
094
表記:1-(2,6-DICHLOROPHENYL)-6-[(2,4-DIFLUOROPHENYL)SULFANYL]-7-(1,2,3,6-TETRAHYDRO-4-PYRIDINYL)-3,4-DIHYDROPYRIDO[3,2-D]PYRIMIDIN-2(1H)-ONE
組成式:C24 H18 Cl2 F2 N4 O S
SMILES:Clc1cccc(Cl)c1N3c2cc(c(nc2CNC3=O)Sc4ccc(F)cc4F)C5=CCNCC5
InChi:InChI=1S/C24H18Cl2F2N4OS/c25-16-2-1-3-17(26)22(16)32-20-11-15(13-6-8-29-9-7-13)23(31-19(20)12-30-24(32)33)34-21-5-4-14(27)10-18(21)28/h1-6,10-11,29H,7-9,12H2,(H,30,33)
定義日:2003-03-27
最終更新日:2011-06-04
識別子（ID）:1-(2,6-dichlorophenyl)-6-[(2,4-difluorophenyl)sulfanyl]-7-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydropyrido[3,2-d]pyrimidin-2(1H)-one
TRR
TRR
表記:2,4-DIAMINO-5-(3,4,5-TRIMETHOXY-BENZYL)-PYRIMIDIN-1-IUM
組成式:C14 H19 N4 O3
SMILES:O(c1cc(cc(OC)c1OC)Cc2c(nc(N)[nH+]c2)N)C
InChi:InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)/p+1
定義日:2002-05-27
最終更新日:2011-06-04
識別子（ID）:2,4-diamino-5-(3,4,5-trimethoxybenzyl)pyrimidin-1-ium
096
096
表記:(2R)-2-{4-hydroxy-5-methoxy-2-[3-(4-methylpiperazin-1-yl)propyl]phenyl}-3-pyridin-3-yl-1,3-thiazolidin-4-one
組成式:C23 H30 N4 O3 S
SMILES:O=C2N(c1cnccc1)C(SC2)c3cc(OC)c(O)cc3CCCN4CCN(C)CC4
InChi:InChI=1S/C23H30N4O3S/c1-25-9-11-26(12-10-25)8-4-5-17-13-20(28)21(30-2)14-19(17)23-27(22(29)16-31-23)18-6-3-7-24-15-18/h3,6-7,13-15,23,28H,4-5,8-12,16H2,1-2H3/t23-/m1/s1
定義日:2009-08-31
最終更新日:2011-06-04
識別子（ID）:(2R)-2-{4-hydroxy-5-methoxy-2-[3-(4-methylpiperazin-1-yl)propyl]phenyl}-3-(pyridin-3-yl)-1,3-thiazolidin-4-one
S4A
S4A
表記:2'-deoxy-4'-thioadenosine 5'-(dihydrogen phosphate)
組成式:C10 H14 N5 O5 P S
SMILES:O=P(O)(O)OCC3SC(n2cnc1c(ncnc12)N)CC3O
InChi:InChI=1S/C10H14N5O5PS/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(22-7)2-20-21(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1
定義日:2007-11-28
最終更新日:2011-06-04
識別子（ID）:2'-deoxy-4'-thioadenosine 5'-(dihydrogen phosphate)
PAP
PAP
表記:3'-PHOSPHATE-ADENOSINE-5'-DIPHOSPHATE
組成式:C10 H16 N5 O13 P3
SMILES:O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
InChi:InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(27-29(17,18)19)4(26-10)1-25-31(23,24)28-30(20,21)22/h2-4,6-7,10,16H,1H2,(H,23,24)(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:adenosine 3'-(dihydrogen phosphate) 5'-(trihydrogen diphosphate)
NML
NML
表記:N-METHYLACETAMIDE
組成式:C3 H7 N O
SMILES:O=C(NC)C
InChi:InChI=1S/C3H7NO/c1-3(5)4-2/h1-2H3,(H,4,5)
定義日:2006-10-27
最終更新日:2011-06-04
識別子（ID）:N-methylacetamide
TRU
TRU
表記:6-CHLORO-3-(DICHLOROMETHYL)-3,4-DIHYDRO-2H-1,2,4-BENZOTHIADIAZINE-7-SULFONAMIDE 1,1-DIOXIDE
組成式:C8 H8 Cl3 N3 O4 S2
SMILES:O=S(=O)(c1c(Cl)cc2c(c1)S(=O)(=O)NC(N2)C(Cl)Cl)N
InChi:InChI=1S/C8H8Cl3N3O4S2/c9-3-1-4-6(2-5(3)19(12,15)16)20(17,18)14-8(13-4)7(10)11/h1-2,7-8,13-14H,(H2,12,15,16)/t8-/m1/s1
定義日:2005-09-13
最終更新日:2011-06-04
識別子（ID）:(3R)-6-chloro-3-(dichloromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide
S4C
S4C
表記:4'-THIO-4'-DEOXY-CYTOSINE-5'-MONOPHOSPHATE
組成式:C9 H14 N3 O7 P S
SMILES:O=C1N=C(N)C=CN1C2SC(C(O)C2O)COP(=O)(O)O
InChi:InChI=1S/C9H14N3O7PS/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(21-8)3-19-20(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
定義日:2005-07-01
最終更新日:2011-06-04
識別子（ID）:4'-thiocytidine 5'-(dihydrogen phosphate)
098
098
表記:(3R)-N~2~-(cyclopropylmethyl)-N~1~-hydroxy-3-(3-hydroxybenzyl)-N~4~-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-L-aspartamide
組成式:C24 H29 N3 O5
SMILES:O=C(NO)C(NCC1CC1)C(C(=O)NC3c2ccccc2CC3O)Cc4cccc(O)c4
InChi:InChI=1S/C24H29N3O5/c28-17-6-3-4-15(10-17)11-19(22(24(31)27-32)25-13-14-8-9-14)23(30)26-21-18-7-2-1-5-16(18)12-20(21)29/h1-7,10,14,19-22,25,28-29,32H,8-9,11-13H2,(H,26,30)(H,27,31)/t19-,20-,21+,22+/m1/s1
定義日:2009-06-24
最終更新日:2011-06-04
識別子（ID）:(3R)-N~2~-(cyclopropylmethyl)-N~1~-hydroxy-3-(3-hydroxybenzyl)-N~4~-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-L-aspartamide
099
099
表記:(2R)-N~4~-hydroxy-2-(3-hydroxybenzyl)-N~1~-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]butanediamide
組成式:C20 H22 N2 O5
SMILES:O=C(NO)CC(C(=O)NC2c1ccccc1CC2O)Cc3cccc(O)c3
InChi:InChI=1S/C20H22N2O5/c23-15-6-3-4-12(9-15)8-14(11-18(25)22-27)20(26)21-19-16-7-2-1-5-13(16)10-17(19)24/h1-7,9,14,17,19,23-24,27H,8,10-11H2,(H,21,26)(H,22,25)/t14-,17-,19+/m1/s1
定義日:2009-06-24
最終更新日:2011-06-04
識別子（ID）:(2R)-N~4~-hydroxy-2-(3-hydroxybenzyl)-N~1~-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]butanediamide
WAC
WAC
表記:N-{3-[(12bS)-7-oxo-1,3,4,6,7,12b-hexahydroindolo[2,3-a]quinolizin-12(2H)-yl]propyl}propane-2-sulfonamide
組成式:C21 H29 N3 O3 S
SMILES:CC(C)[S](=O)(=O)NCCCn1c2ccccc2c3C(=O)CN4CCCC[CH]4c13
InChi:InChI=1S/C21H29N3O3S/c1-15(2)28(26,27)22-11-7-13-24-17-9-4-3-8-16(17)20-19(25)14-23-12-6-5-10-18(23)21(20)24/h3-4,8-9,15,18,22H,5-7,10-14H2,1-2H3/t18-/m0/s1
定義日:2004-01-08
最終更新日:2011-06-04
識別子（ID）:N-[3-[(5S,12bS)-7-oxo-1,2,3,4,6,12b-hexahydroindolo[2,3-a]quinolizin-12-yl]propyl]propane-2-sulfonamide
SY9
SY9
表記:STRYCHNINE
組成式:C21 H22 N2 O2
SMILES:O=C1C[CH]2OCC=C3C[N]4CC[C]56[CH]4C[CH]3[CH]2[CH]5N1c7ccccc67
InChi:InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13-,16-,17-,19-,20-,21+/m0/s1
定義日:2010-11-19
最終更新日:2011-06-04
NMP
NMP
表記:2-[2-(2-CYCLOHEXYL-2-GUANIDINO-ACETYLAMINO)-ACETYLAMINO]-N-(3-MERCAPTO-PROPYL)-PROPIONAMIDE
組成式:C17 H32 N6 O3 S
SMILES:O=C(NCCCS)C(NC(=O)CNC(=O)C(NC(=[N@H])N)C1CCCCC1)C
InChi:InChI=1S/C17H32N6O3S/c1-11(15(25)20-8-5-9-27)22-13(24)10-21-16(26)14(23-17(18)19)12-6-3-2-4-7-12/h11-12,14,27H,2-10H2,1H3,(H,20,25)(H,21,26)(H,22,24)(H4,18,19,23)/t11-,14+/m0/s1
定義日:2002-07-09
最終更新日:2011-06-04
識別子（ID）:N-[(2R)-2-carbamimidamido-2-cyclohexylacetyl]glycyl-N-(3-sulfanylpropyl)-L-alaninamide
SYC
SYC
表記:(pyridin-2-ylmethyl)phosphonic acid
組成式:C6 H8 N O3 P
SMILES:O=P(O)(O)Cc1ncccc1
InChi:InChI=1S/C6H8NO3P/c8-11(9,10)5-6-3-1-2-4-7-6/h1-4H,5H2,(H2,8,9,10)
定義日:2010-09-14
最終更新日:2011-06-04
識別子（ID）:(pyridin-2-ylmethyl)phosphonic acid
PPH
PPH
表記:[(1R)-1-amino-2-phenylethyl]phosphonic acid
組成式:C8 H12 N O3 P
SMILES:O=P(O)(O)C(N)Cc1ccccc1
InChi:InChI=1S/C8H12NO3P/c9-8(13(10,11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,9H2,(H2,10,11,12)/t8-/m1/s1
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:[(1R)-1-amino-2-phenylethyl]phosphonic acid
TRY
TRY
表記:(2Z)-2-amino-3-(1H-indol-3-yl)prop-2-enoic acid
組成式:C11 H10 N2 O2
SMILES:O=C(O)/C(N)=C/c2c1ccccc1nc2
InChi:InChI=1S/C11H10N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-6,13H,12H2,(H,14,15)/b9-5-
定義日:2011-03-25
最終更新日:2011-06-04
識別子（ID）:(2Z)-2-amino-3-(1H-indol-3-yl)prop-2-enoic acid
SYD
SYD
表記:[(5-phenylpyridin-2-yl)methyl]phosphonic acid
組成式:C12 H12 N O3 P
SMILES:O=P(O)(O)Cc1ncc(cc1)c2ccccc2
InChi:InChI=1S/C12H12NO3P/c14-17(15,16)9-12-7-6-11(8-13-12)10-4-2-1-3-5-10/h1-8H,9H2,(H2,14,15,16)
定義日:2010-09-14
最終更新日:2011-06-04
識別子（ID）:[(5-phenylpyridin-2-yl)methyl]phosphonic acid
S4G
S4G
表記:2'-deoxy-4'-thioguanosine 5'-(dihydrogen phosphate)
組成式:C10 H14 N5 O6 P S
SMILES:O=C1c2ncn(c2N=C(N)N1)C3SC(C(O)C3)COP(=O)(O)O
InChi:InChI=1S/C10H14N5O6PS/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(23-6)2-21-22(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1
定義日:2007-11-28
最終更新日:2011-06-04
識別子（ID）:2'-deoxy-4'-thioguanosine 5'-(dihydrogen phosphate)
SYE
SYE
表記:(quinolin-2-ylmethyl)phosphonic acid
組成式:C10 H10 N O3 P
SMILES:O=P(O)(O)Cc1nc2ccccc2cc1
InChi:InChI=1S/C10H10NO3P/c12-15(13,14)7-9-6-5-8-3-1-2-4-10(8)11-9/h1-6H,7H2,(H2,12,13,14)
定義日:2010-09-14
最終更新日:2011-06-04
識別子（ID）:(quinolin-2-ylmethyl)phosphonic acid
OGX
OGX
表記:2'-deoxy-5'-O-{(S)-hydroxy[(2-sulfanylethyl)amino]phosphoryl}-8-oxoguanosine
組成式:C12 H19 N6 O7 P S
SMILES:O=P(O)(OCC3OC(N2C(=O)NC1=C2N=C(N)NC1=O)CC3O)NCCS
InChi:InChI=1S/C12H19N6O7PS/c13-11-16-9-8(10(20)17-11)15-12(21)18(9)7-3-5(19)6(25-7)4-24-26(22,23)14-1-2-27/h5-7,19,27H,1-4H2,(H,15,21)(H2,14,22,23)(H3,13,16,17,20)/t5-,6+,7+/m0/s1
定義日:2009-09-10
最終更新日:2011-06-04
識別子（ID）:2'-deoxy-5'-O-{(S)-hydroxy[(2-sulfanylethyl)amino]phosphoryl}-8-oxoguanosine

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