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501
501
表記:N7-BUTYL-N2-(5-CHLORO-2-METHYLPHENYL)-5-METHYL[1,2,4]TRIAZOLO[1,5-A]PYRIMIDINE-2,7-DIAMINE
組成式:C17 H21 Cl N6
SMILES:Clc1cc(c(cc1)C)Nc2nc3nc(cc(n3n2)NCCCC)C
InChi:InChI=1S/C17H21ClN6/c1-4-5-8-19-15-9-12(3)20-17-22-16(23-24(15)17)21-14-10-13(18)7-6-11(14)2/h6-7,9-10,19H,4-5,8H2,1-3H3,(H,21,23)
定義日:2005-05-03
最終更新日:2011-06-04
識別子（ID）:N~7~-butyl-N~2~-(5-chloro-2-methylphenyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine
53A
53A
表記:ethyl 5-{[(1R)-1-(ethoxycarbonyl)-2-oxopropyl]sulfanyl}-1,2-dihydro[1,2,3]triazolo[1,5-a]quinazoline-3-carboxylate
組成式:C18 H20 N4 O5 S
SMILES:O=C(C)C(SC1=NC=3N(c2c1cccc2)NNC=3C(=O)OCC)C(=O)OCC
InChi:InChI=1S/C18H20N4O5S/c1-4-26-17(24)13-15-19-16(28-14(10(3)23)18(25)27-5-2)11-8-6-7-9-12(11)22(15)21-20-13/h6-9,14,20-21H,4-5H2,1-3H3/t14-/m1/s1
定義日:2009-03-27
最終更新日:2011-06-04
識別子（ID）:ethyl 5-{[(1R)-1-(ethoxycarbonyl)-2-oxopropyl]sulfanyl}-1,2-dihydro[1,2,3]triazolo[1,5-a]quinazoline-3-carboxylate
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
552
552
表記:(6S)-1-chloro-3-[(4-fluorobenzyl)oxy]-6-(pyrrolidin-1-ylcarbonyl)pyrrolo[1,2-a]pyrazin-4(6H)-one
組成式:C19 H17 Cl F N3 O3
SMILES:Fc1ccc(cc1)COC3=NC(Cl)=C2C=CC(N2C3=O)C(=O)N4CCCC4
InChi:InChI=1S/C19H17ClFN3O3/c20-16-14-7-8-15(18(25)23-9-1-2-10-23)24(14)19(26)17(22-16)27-11-12-3-5-13(21)6-4-12/h3-8,15H,1-2,9-11H2/t15-/m0/s1
定義日:2008-07-01
最終更新日:2011-06-04
識別子（ID）:(6S)-1-chloro-3-[(4-fluorobenzyl)oxy]-6-(pyrrolidin-1-ylcarbonyl)pyrrolo[1,2-a]pyrazin-4(6H)-one
R56
R56
表記:5-OXO-6-PHENYLMETHANESULFONYLAMINO-HEXAHYDRO-THIAZOLO[3,2-A]PYRIDINE-3-CARBOXYLIC ACID (3-GUANIDINO-PROPYL)-AMIDE
組成式:C19 H28 N6 O4 S2
SMILES:O=S(=O)(NC2C(=O)N1C(SCC1C(=O)NCCCNC(=[N@H])N)CC2)Cc3ccccc3
InChi:InChI=1S/C19H28N6O4S2/c20-19(21)23-10-4-9-22-17(26)15-11-30-16-8-7-14(18(27)25(15)16)24-31(28,29)12-13-5-2-1-3-6-13/h1-3,5-6,14-16,24H,4,7-12H2,(H,22,26)(H4,20,21,23)/t14-,15+,16+/m1/s1
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:(3R,6R,8aS)-6-[(benzylsulfonyl)amino]-N-(3-carbamimidamidopropyl)-5-oxohexahydro-5H-[1,3]thiazolo[3,2-a]pyridine-3-carboxamide
RC8
RC8
表記:(2R)-2-({9-(1-methylethyl)-6-[(4-pyridin-2-ylbenzyl)amino]-9H-purin-2-yl}amino)butan-1-ol
組成式:C24 H29 N7 O
SMILES:n1c(c2ncn(c2nc1NC(CC)CO)C(C)C)NCc4ccc(c3ncccc3)cc4
InChi:InChI=1S/C24H29N7O/c1-4-19(14-32)28-24-29-22(21-23(30-24)31(15-27-21)16(2)3)26-13-17-8-10-18(11-9-17)20-7-5-6-12-25-20/h5-12,15-16,19,32H,4,13-14H2,1-3H3,(H2,26,28,29,30)/t19-/m1/s1
定義日:2008-06-10
最終更新日:2011-06-04
識別子（ID）:(2R)-2-({9-(1-methylethyl)-6-[(4-pyridin-2-ylbenzyl)amino]-9H-purin-2-yl}amino)butan-1-ol
RDD
RDD
表記:1-beta-D-ribofuranosyl-1,3,5-triazinane-2,4,6-trione
組成式:C8 H11 N3 O7
SMILES:O=C1N(C(=O)NC(=O)N1)C2OC(C(O)C2O)CO
InChi:InChI=1S/C8H11N3O7/c12-1-2-3(13)4(14)5(18-2)11-7(16)9-6(15)10-8(11)17/h2-5,12-14H,1H2,(H2,9,10,15,16,17)/t2-,3-,4-,5-/m1/s1
定義日:2007-11-16
最終更新日:2011-06-04
識別子（ID）:1-beta-D-ribofuranosyl-1,3,5-triazinane-2,4,6-trione
RE1
RE1
表記:GLYCYL-L-A-AMINOPIMELYL-E-(D-2-AMINOETHYL)PHOSPHONATE
組成式:C11 H21 N3 O7 P
SMILES:[O-]P(=O)(O)C(NC(=O)CCCCC(C([O-])=O)NC(=O)C[NH3+])C
InChi:InChI=1S/C11H22N3O7P/c1-7(22(19,20)21)13-9(15)5-3-2-4-8(11(17)18)14-10(16)6-12/h7-8H,2-6,12H2,1H3,(H,13,15)(H,14,16)(H,17,18)(H2,19,20,21)/p-1/t7-,8-/m0/s1
定義日:2002-10-15
最終更新日:2011-06-04
識別子（ID）:(2S)-2-[(ammonioacetyl)amino]-7-{[(1S)-1-(hydroxyphosphinato)ethyl]amino}-7-oxoheptanoate
RFZ
RFZ
表記:5,6-dichloro-1-beta-D-ribofuranosyl-1H-benzimidazole
組成式:C12 H12 Cl2 N2 O4
SMILES:Clc2cc1ncn(c1cc2Cl)C3OC(C(O)C3O)CO
InChi:InChI=1S/C12H12Cl2N2O4/c13-5-1-7-8(2-6(5)14)16(4-15-7)12-11(19)10(18)9(3-17)20-12/h1-2,4,9-12,17-19H,3H2/t9-,10-,11-,12-/m1/s1
定義日:2007-10-19
最終更新日:2011-06-04
識別子（ID）:5,6-dichloro-1-beta-D-ribofuranosyl-1H-benzimidazole
PZQ
PZQ
表記:PRAZIQUANTEL
組成式:C19 H24 N2 O2
SMILES:O=C4N2CCc1c(cccc1)C2CN(C(=O)C3CCCCC3)C4
InChi:InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2/t17-/m0/s1
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:(11bR)-2-(cyclohexylcarbonyl)-1,2,3,6,7,11b-hexahydro-4H-pyrazino[2,1-a]isoquinolin-4-one
6SC
6SC
表記:3-bromo-5-phenyl-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
組成式:C18 H14 Br N5
SMILES:Brc1cnn2c(cc(nc12)c3ccccc3)NCc4ccncc4
InChi:InChI=1S/C18H14BrN5/c19-15-12-22-24-17(21-11-13-6-8-20-9-7-13)10-16(23-18(15)24)14-4-2-1-3-5-14/h1-10,12,21H,11H2
定義日:2007-09-20
最終更新日:2011-06-04
識別子（ID）:3-bromo-5-phenyl-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
ROM
ROM
表記:C-1027 AROMATIZED CHROMOPHORE
組成式:C43 H45 Cl N3 O13
SMILES:O=C2C(Oc1cc(OC)cc(c1N2)C(=O)OC6c8cc7C4=CC=CC4(OC3OC(C(N(C)C)C(O)C3O)(C)C)C(Oc5c(O)cc(cc5Cl)C([NH3+])CC(=O)OC6)c7cc8)=C
InChi:InChI=1S/C43H44ClN3O13/c1-19-39(52)46-33-25(15-22(54-6)16-30(33)56-19)40(53)57-31-18-55-32(49)17-28(45)21-13-27(44)36(29(48)14-21)58-38-23-10-9-20(31)12-24(23)26-8-7-11-43(26,38)60-41-35(51)34(50)37(47(4)5)42(2,3)59-41/h7-16,28,31,34-35,37-38,41,48,50-51H,1,17-18,45H2,2-6H3,(H,46,52)/p+1/t28-,31-,34-,35+,37-,38+,41-,43+/m0/s1
定義日:2001-02-01
最終更新日:2011-06-04
識別子（ID）:(6S,11R,18aR,18bR)-21-chloro-18a-{[4,6-dideoxy-4-(dimethylamino)-5-methyl-beta-D-allopyranosyl]oxy}-3-hydroxy-11-{[(7-methoxy-2-methylidene-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-5-yl)carbonyl]oxy}-8-oxo-7,8,10,11,18a,18b-hexahydro-6H-2,5-etheno-12,15-(metheno)pentaleno[1,2-b][1,9]dioxacyclohexadecin-6-aminium
RSW
RSW
表記:[(1,2,3,4,5,6-eta)-(1S,2R,3R,4R,5S,6S)-1-carboxycyclohexane-1,2,3,4,5,6-hexayl](chloro)(3-methyl-5,7-dioxo-6,7-dihydro-5H-pyrido[2,3-a]pyrrolo[3,4-c]carbazol-12-ide-kappa~2~N~1~,N~12~)ruthenium(1+)
組成式:C25 H16 Cl N3 O4 Ru
SMILES:O=C(O)C1%12C8C9C%10C%11C1[Ru]589%10%11%12(Cl)[n+]7c2c(c6c(c3c2n5c4c3cccc4)C(=O)NC6=O)cc(c7)C
InChi:InChI=1S/C18H11N3O2.C7H6O2.ClH.Ru/c1-8-6-10-13-14(18(23)21-17(13)22)12-9-4-2-3-5-11(9)20-16(12)15(10)19-7-8
定義日:2011-02-15
最終更新日:2011-06-04
識別子（ID）:[(1,2,3,4,5,6-eta)-(1S,2R,3R,4R,5S,6S)-1-carboxycyclohexane-1,2,3,4,5,6-hexayl](chloro)(3-methyl-5,7-dioxo-6,7-dihydro-5H-pyrido[2,3-a]pyrrolo[3,4-c]carbazol-12-ide-kappa~2~N~1~,N~12~)ruthenium(1+)
417
417
表記:(1S,2R,5S)-5-[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL]-2-(2,4,5-TRIFLUOROPHENYL)CYCLOHEXANAMINE
組成式:C18 H19 F6 N5
SMILES:Fc1cc(c(F)cc1F)C4CCC(N3Cc2nnc(n2CC3)C(F)(F)F)CC4N
InChi:InChI=1S/C18H19F6N5/c19-12-7-14(21)13(20)6-11(12)10-2-1-9(5-15(10)25)28-3-4-29-16(8-28)26-27-17(29)18(22,23)24/h6-7,9-10,15H,1-5,8,25H2/t9-,10+,15-/m0/s1
定義日:2007-04-13
最終更新日:2011-06-04
識別子（ID）:(1S,2R,5S)-5-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-2-(2,4,5-trifluorophenyl)cyclohexanamine
448
448
表記:(2R)-4-[(8R)-8-METHYL-2-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[1,5-A]PYRAZIN-7(8H)-YL]-4-OXO-1-(2,4,5-TRIFLUOROPHENYL)BUTAN-2-AMINE
組成式:C17 H17 F6 N5 O
SMILES:Fc1cc(c(F)cc1F)CC(N)CC(=O)N3C(c2nc(nn2CC3)C(F)(F)F)C
InChi:InChI=1S/C17H17F6N5O/c1-8-15-25-16(17(21,22)23)26-28(15)3-2-27(8)14(29)6-10(24)4-9-5-12(19)13(20)7-11(9)18/h5,7-8,10H,2-4,6,24H2,1H3/t8-,10-/m1/s1
定義日:2007-07-25
最終更新日:2011-06-04
識別子（ID）:(2R)-4-[(8R)-8-methyl-2-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[1,5-a]pyrazin-7(8H)-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-amine
44P
44P
表記:5'-O-[(S)-HYDROXY(PHOSPHONOMETHYL)PHOSPHORYL]URIDINE
組成式:C10 H16 N2 O11 P2
SMILES:O=P(O)(O)CP(=O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)C(O)C2O
InChi:InChI=1S/C10H16N2O11P2/c13-6-1-2-12(10(16)11-6)9-8(15)7(14)5(23-9)3-22-25(20,21)4-24(17,18)19/h1-2,5,7-9,14-15H,3-4H2,(H,20,21)(H,11,13,16)(H2,17,18,19)/t5-,7-,8-,9-/m1/s1
定義日:2010-06-07
最終更新日:2011-06-04
識別子（ID）:5'-O-[(S)-hydroxy(phosphonomethyl)phosphoryl]uridine
454
454
表記:8,8-diphenyl-2,3,4,8-tetrahydroimidazo[1,5-a]pyrimidin-6-amine
組成式:C18 H18 N4
SMILES:N2=C(N)N1C(=NCCC1)C2(c3ccccc3)c4ccccc4
InChi:InChI=1S/C18H18N4/c19-17-21-18(14-8-3-1-4-9-14,15-10-5-2-6-11-15)16-20-12-7-13-22(16)17/h1-6,8-11H,7,12-13H2,(H2,19,21)
定義日:2009-07-28
最終更新日:2011-06-04
識別子（ID）:8,8-diphenyl-2,3,4,8-tetrahydroimidazo[1,5-a]pyrimidin-6-amine
NHV
NHV
表記:(5R,6R,7S,8R)-6,7,8-trihydroxy-5-(hydroxymethyl)-2-[(phenylamino)methyl]-5,6,7,8-tetrahydro-1H-imidazo[1,2-a]pyridin-4-ium
組成式:C15 H20 N3 O4
SMILES:OCC2[n+]1cc(nc1C(O)C(O)C2O)CNc3ccccc3
InChi:InChI=1S/C15H19N3O4/c19-8-11-12(20)13(21)14(22)15-17-10(7-18(11)15)6-16-9-4-2-1-3-5-9/h1-5,7,11-14,16,19-22H,6,8H2/p+1/t11-,12-,13+,14+/m1/s1
定義日:2008-02-20
最終更新日:2011-06-04
識別子（ID）:(5R,6R,7S,8R)-6,7,8-trihydroxy-5-(hydroxymethyl)-2-[(phenylamino)methyl]-5,6,7,8-tetrahydro-1H-imidazo[1,2-a]pyridin-4-ium
NIF
NIF
表記:2-ethyl-7-piperazin-1-yl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
組成式:C11 H15 N5 O S
SMILES:O=C1C=C(N=C2SC(=NN12)CC)N3CCNCC3
InChi:InChI=1S/C11H15N5OS/c1-2-9-14-16-10(17)7-8(13-11(16)18-9)15-5-3-12-4-6-15/h7,12H,2-6H2,1H3
定義日:2010-06-17
最終更新日:2011-06-04
識別子（ID）:2-ethyl-7-(piperazin-1-yl)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
NK1
NK1
表記:(1R,5S,6S,7R,8S)-1-THIONIABICYCLO[4.3.0]NONAN-5,7,8-TRIOL
組成式:C8 H15 O3 S
SMILES:OC1CCC[S+]2C1C(O)C(O)C2
InChi:InChI=1S/C8H15O3S/c9-5-2-1-3-12-4-6(10)7(11)8(5)12/h5-11H,1-4H2/q+1/t5-,6+,7+,8-,12+/m0/s1
定義日:2007-03-08
最終更新日:2011-06-04
識別子（ID）:(1R,2S,8S,8aS)-1,2,8-trihydroxyoctahydrothieno[1,2-a]thiopyranium (non-preferred name)
NK2
NK2
表記:(1R,6S,7R,8S)-1-THIONIABICYCLO[4.3.0]NONAN-7,8-DIOL
組成式:C8 H15 O2 S
SMILES:OC2C1[S+](CCCC1)CC2O
InChi:InChI=1S/C8H15O2S/c9-6-5-11-4-2-1-3-7(11)8(6)10/h6-10H,1-5H2/q+1/t6-,7+,8-,11-/m1/s1
定義日:2007-03-09
最終更新日:2011-06-04
識別子（ID）:(1R,2S,8aS)-1,2-dihydroxyoctahydrothieno[1,2-a]thiopyranium (non-preferred name)
4BD
4BD
表記:5'-O-[(S)-{difluoro[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}(hydroxy)phosphoryl]thymidine
組成式:C11 H17 F2 N2 O13 P3
SMILES:O=P(O)(O)OP(=O)(O)C(F)(F)P(=O)(O)OCC2OC(N1C(=O)NC(=O)C(=C1)C)CC2O
InChi:InChI=1S/C11H17F2N2O13P3/c1-5-3-15(10(18)14-9(5)17)8-2-6(16)7(27-8)4-26-29(19,20)11(12,13)30(21,22)28-31(23,24)25/h3,6-8,16H,2,4H2,1H3,(H,19,20)(H,21,22)(H,14,17,18)(H2,23,24,25)/t6-,7+,8+/m0/s1
定義日:2009-03-20
最終更新日:2011-06-04
識別子（ID）:5'-O-[(S)-{difluoro[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}(hydroxy)phosphoryl]thymidine
NNN
NNN
表記:(2R)-2-{[4-(benzylamino)-8-(1-methylethyl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino}butan-1-ol
組成式:C19 H26 N6 O
SMILES:n2c1c(cnn1c(nc2NC(CC)CO)NCc3ccccc3)C(C)C
InChi:InChI=1S/C19H26N6O/c1-4-15(12-26)22-18-23-17-16(13(2)3)11-21-25(17)19(24-18)20-10-14-8-6-5-7-9-14/h5-9,11,13,15,26H,4,10,12H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1
定義日:2008-07-09
最終更新日:2011-06-04
識別子（ID）:(2R)-2-{[4-(benzylamino)-8-(1-methylethyl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino}butan-1-ol
4CA
4CA
表記:4-HYDROXYBENZYL COENZYME A
組成式:C28 H42 N7 O17 P3 S
SMILES:O=C(NCCSCc1ccc(O)cc1)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC4OC(n3cnc2c(ncnc23)N)C(O)C4OP(=O)(O)O
InChi:InChI=1S/C28H42N7O17P3S/c1-28(2,23(39)26(40)31-8-7-19(37)30-9-10-56-12-16-3-5-17(36)6-4-16)13-49-55(46,47)52-54(44,45)48-11-18-22(51-53(41,42)43)21(38)27(50-18)35-15-34-20-24(29)32-14-33-25(20)35/h3-6,14-15,18,21-23,27,36,38-39H,7-13H2,1-2H3,(H,30,37)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t18-,21-,22-,23+,27-/m1/s1
定義日:2002-05-13
最終更新日:2011-06-04
識別子（ID）:[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-3-hydroxy-4-{[3-({2-[(4-hydroxybenzyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl dihydrogen diphosphate (non-preferred name)
4CT
4CT
表記:(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-{[(4-chlorophenyl)sulfanyl]methyl}pyrrolidin-3-ol
組成式:C18 H20 Cl N5 O S
SMILES:Clc4ccc(SCC3CN(Cc2cnc1c2ncnc1N)CC3O)cc4
InChi:InChI=1S/C18H20ClN5OS/c19-13-1-3-14(4-2-13)26-9-12-7-24(8-15(12)25)6-11-5-21-17-16(11)22-10-23-18(17)20/h1-5,10,12,15,21,25H,6-9H2,(H2,20,22,23)/t12-,15+/m1/s1
定義日:2010-07-29
最終更新日:2011-06-04
識別子（ID）:(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-{[(4-chlorophenyl)sulfanyl]methyl}pyrrolidin-3-ol

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