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073
073
表記:(4-{(2S,4E)-2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-2-[4-(METHOXYCARBONYL)PHENYL]-5-PHENYLPENT-4-ENYL}PHENYL)(DIFLUORO)METHYLPHOSPHONIC ACID
組成式:C32 H28 F2 N3 O5 P
SMILES:FC(F)(c1ccc(cc1)CC(c2ccc(C(=O)OC)cc2)(n4nnc3ccccc34)CC=Cc5ccccc5)P(=O)(O)O
InChi:InChI=1S/C32H28F2N3O5P/c1-42-30(38)25-15-19-26(20-16-25)31(21-7-10-23-8-3-2-4-9-23,37-29-12-6-5-11-28(29)35-36-37)22-24-13-17-27(18-14-24)32(33,34)43(39,40)41/h2-20H,21-22H2,1H3,(H2,39,40,41)/b10-7+/t31-/m1/s1
定義日:2006-01-05
最終更新日:2011-06-04
識別子（ID）:[(4-{(2R,4E)-2-(1H-benzotriazol-1-yl)-2-[4-(methoxycarbonyl)phenyl]-5-phenylpent-4-en-1-yl}phenyl)(difluoro)methyl]phosphonic acid
XNC
XNC
表記:(11S)-11-[4-(benzyloxy)-2-fluorophenyl]-3,3-dimethyl-10-[(6-methylpyridin-2-yl)carbonyl]-2,3,4,5,10,11-hexahydrothiopyrano[3,2-b][1,5]benzodiazepin-6-ol 1,1-dioxide
組成式:C34 H32 F N3 O5 S
SMILES:Fc2cc(OCc1ccccc1)ccc2C5C6=C(Nc3c(O)cccc3N5C(=O)c4nc(ccc4)C)CC(CS6(=O)=O)(C)C
InChi:InChI=1S/C34H32FN3O5S/c1-21-9-7-12-26(36-21)33(40)38-28-13-8-14-29(39)30(28)37-27-18-34(2,3)20-44(41,42)32(27)31(38)24-16-15-23(17-25(24)35)43-19-22-10-5-4-6-11-22/h4-17,31,37,39H,18-20H2,1-3H3/t31-/m0/s1
定義日:2009-03-23
最終更新日:2011-06-04
識別子（ID）:(11S)-11-[4-(benzyloxy)-2-fluorophenyl]-3,3-dimethyl-10-[(6-methylpyridin-2-yl)carbonyl]-2,3,4,5,10,11-hexahydrothiopyrano[3,2-b][1,5]benzodiazepin-6-ol 1,1-dioxide
TBC
TBC
表記:(9S,10R)-9-HYDROXY-7,8,9,10-TETRAHYDROBENZO[A]PYRENE
組成式:C20 H16 O
SMILES:OC5Cc2c(cc1ccc4c3c1c2ccc3ccc4)CC5
InChi:InChI=1S/C20H16O/c21-16-8-6-14-10-15-5-4-12-2-1-3-13-7-9-17(18(14)11-16)20(15)19(12)13/h1-5,7,9-10,16,21H,6,8,11H2
定義日:2002-11-26
最終更新日:2011-06-04
識別子（ID）:(9R)-7,8,9,10-tetrahydrobenzo[pqr]tetraphen-9-ol
S2D
S2D
表記:N-BENZOYL-D-ALANINE
組成式:C10 H11 N O3
SMILES:O=C(NC(C(=O)O)C)c1ccccc1
InChi:InChI=1S/C10H11NO3/c1-7(10(13)14)11-9(12)8-5-3-2-4-6-8/h2-7H,1H3,(H,11,12)(H,13,14)/t7-/m1/s1
定義日:2006-12-23
最終更新日:2011-06-04
識別子（ID）:N-benzoyl-D-alanine
XND
XND
表記:(11R)-10-acetyl-11-(2,4-dichlorophenyl)-6-hydroxy-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
組成式:C23 H22 Cl2 N2 O3
SMILES:Clc1ccc(c(Cl)c1)C3C4=C(Nc2c(cccc2O)N3C(=O)C)CC(CC4=O)(C)C
InChi:InChI=1S/C23H22Cl2N2O3/c1-12(28)27-17-5-4-6-18(29)21(17)26-16-10-23(2,3)11-19(30)20(16)22(27)14-8-7-13(24)9-15(14)25/h4-9,22,26,29H,10-11H2,1-3H3/t22-/m0/s1
定義日:2009-04-21
最終更新日:2011-06-04
識別子（ID）:(11R)-10-acetyl-11-(2,4-dichlorophenyl)-6-hydroxy-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
PNH
PNH
表記:pentan-2-one
組成式:C5 H10 O
SMILES:O=C(C)CCC
InChi:InChI=1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3
定義日:2007-11-30
最終更新日:2011-06-04
識別子（ID）:pentan-2-one
VD4
VD4
表記:(1R,3R,7E,17Z)-17-(5-hydroxy-1,5-dimethylhexylidene)-2-methylene-9,10-secoestra-5,7-diene-1,3-diol
組成式:C27 H42 O3
SMILES:OC3C(=C)C(O)CC(=CC=C1/CCCC2(C(=C(C)CCCC(O)(C)C)CCC12)C)C3
InChi:InChI=1S/C27H42O3/c1-18(8-6-14-26(3,4)30)22-12-13-23-21(9-7-15-27(22,23)5)11-10-20-16-24(28)19(2)25(29)17-20/h10-11,23-25,28-30H,2,6-9,12-17H2,1,3-5H3/b21-11+,22-18-/t23-,24+,25+,27+/m0/s1
定義日:2006-12-07
最終更新日:2011-06-04
識別子（ID）:(1R,3R,7E,17Z)-17-(5-hydroxy-1,5-dimethylhexylidene)-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol
077
077
表記:(3S)-5-biphenyl-4-yl-3-hydroxypentanoic acid
組成式:C17 H18 O3
SMILES:O=C(O)CC(O)CCc1ccc(cc1)c2ccccc2
InChi:InChI=1S/C17H18O3/c18-16(12-17(19)20)11-8-13-6-9-15(10-7-13)14-4-2-1-3-5-14/h1-7,9-10,16,18H,8,11-12H2,(H,19,20)/t16-/m0/s1
定義日:2009-07-22
最終更新日:2011-06-04
識別子（ID）:(3S)-5-biphenyl-4-yl-3-hydroxypentanoic acid
VD5
VD5
表記:(1R,3R,7E,17E)-17-(5-hydroxy-1,5-dimethylhexylidene)-2-methylene-9,10-secoestra-5,7-diene-1,3-diol
組成式:C27 H42 O3
SMILES:OC3C(=C)C(O)CC(=CC=C1/CCCC2(C(=C(/C)CCCC(O)(C)C)CCC12)C)C3
InChi:InChI=1S/C27H42O3/c1-18(8-6-14-26(3,4)30)22-12-13-23-21(9-7-15-27(22,23)5)11-10-20-16-24(28)19(2)25(29)17-20/h10-11,23-25,28-30H,2,6-9,12-17H2,1,3-5H3/b21-11+,22-18+/t23-,24+,25+,27+/m0/s1
定義日:2006-12-07
最終更新日:2011-06-04
識別子（ID）:(1R,3R,7E,17E)-17-(5-hydroxy-1,5-dimethylhexylidene)-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol
XNI
XNI
表記:(11S)-10-acetyl-11-[4-(benzyloxy)-3-chlorophenyl]-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
組成式:C30 H29 Cl N2 O3
SMILES:Clc2c(OCc1ccccc1)ccc(c2)C4C5=C(Nc3ccccc3N4C(=O)C)CC(CC5=O)(C)C
InChi:InChI=1S/C30H29ClN2O3/c1-19(34)33-25-12-8-7-11-23(25)32-24-16-30(2,3)17-26(35)28(24)29(33)21-13-14-27(22(31)15-21)36-18-20-9-5-4-6-10-20/h4-15,29,32H,16-18H2,1-3H3/t29-/m0/s1
定義日:2008-04-13
最終更新日:2011-06-04
識別子（ID）:(11S)-10-acetyl-11-[4-(benzyloxy)-3-chlorophenyl]-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
TQ3
TQ3
表記:5-PHENYLSULFANYL-2,4-QUINAZOLINEDIAMINE
組成式:C14 H12 N4 S
SMILES:n3c2c(c(Sc1ccccc1)ccc2)c(nc3N)N
InChi:InChI=1S/C14H12N4S/c15-13-12-10(17-14(16)18-13)7-4-8-11(12)19-9-5-2-1-3-6-9/h1-8H,(H4,15,16,17,18)
定義日:2001-03-23
最終更新日:2011-06-04
識別子（ID）:5-(phenylsulfanyl)quinazoline-2,4-diamine
NKS
NKS
表記:N-(3-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy}benzyl)-N-[(4-methylphenoxy)carbonyl]glycine
組成式:C28 H25 Cl N2 O6
SMILES:O=C(Oc1ccc(cc1)C)N(CC(=O)O)Cc4cc(OCc2nc(oc2C)c3ccc(Cl)cc3)ccc4
InChi:InChI=1S/C28H25ClN2O6/c1-18-6-12-23(13-7-18)37-28(34)31(16-26(32)33)15-20-4-3-5-24(14-20)35-17-25-19(2)36-27(30-25)21-8-10-22(29)11-9-21/h3-14H,15-17H2,1-2H3,(H,32,33)
定義日:2009-10-28
最終更新日:2011-06-04
識別子（ID）:N-(3-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy}benzyl)-N-[(4-methylphenoxy)carbonyl]glycine
U4S
U4S
表記:1-(5-deoxy-5-pyrrolidin-1-yl-alpha-L-arabinofuranosyl)pyrimidine-2,4(1H,3H)-dione
組成式:C13 H19 N3 O5
SMILES:O=C1NC(=O)N(C=C1)C2OC(C(O)C2O)CN3CCCC3
InChi:InChI=1S/C13H19N3O5/c17-9-3-6-16(13(20)14-9)12-11(19)10(18)8(21-12)7-15-4-1-2-5-15/h3,6,8,10-12,18-19H,1-2,4-5,7H2,(H,14,17,20)/t8-,10-,11+,12+/m0/s1
定義日:2008-06-10
最終更新日:2011-06-04
識別子（ID）:1-(5-deoxy-5-pyrrolidin-1-yl-alpha-L-arabinofuranosyl)pyrimidine-2,4(1H,3H)-dione
TQ6
TQ6
表記:5-(4-MORPHOLIN-4-YL-PHENYLSULFANYL)-2,4-QUINAZOLINEDIAMINE
組成式:C18 H19 N5 O S
SMILES:n1c(N)c4c(nc1N)cccc4Sc3ccc(N2CCOCC2)cc3
InChi:InChI=1S/C18H19N5OS/c19-17-16-14(21-18(20)22-17)2-1-3-15(16)25-13-6-4-12(5-7-13)23-8-10-24-11-9-23/h1-7H,8-11H2,(H4,19,20,21,22)
定義日:2001-03-23
最終更新日:2011-06-04
識別子（ID）:5-[(4-morpholin-4-ylphenyl)sulfanyl]quinazoline-2,4-diamine
P90
P90
表記:{4-[(2S,4E)-2-(1,3-BENZOTHIAZOL-2-YL)-2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-5-PHENYLPENT-4-ENYL]PHENYL}(DIFLUORO)METHYLPHOSPHONIC ACID
組成式:C31 H25 F2 N4 O3 P S
SMILES:FC(F)(c1ccc(cc1)CC(c2nc3ccccc3s2)(n5nnc4ccccc45)CC=Cc6ccccc6)P(=O)(O)O
InChi:InChI=1S/C31H25F2N4O3PS/c32-31(33,41(38,39)40)24-18-16-23(17-19-24)21-30(20-8-11-22-9-2-1-3-10-22,29-34-26-13-5-7-15-28(26)42-29)37-27-14-6-4-12-25(27)35-36-37/h1-19H,20-21H2,(H2,38,39,40)/b11-8+/t30-/m1/s1
定義日:2003-08-18
最終更新日:2011-06-04
識別子（ID）:[{4-[(2R,4E)-2-(1,3-benzothiazol-2-yl)-2-(1H-benzotriazol-1-yl)-5-phenylpent-4-en-1-yl]phenyl}(difluoro)methyl]phosphonic acid
XNM
XNM
表記:(4-{[4-(4-chlorophenyl)pyrimidin-2-yl]amino}phenyl)[4-(2-hydroxyethyl)piperazin-1-yl]methanone
組成式:C23 H24 Cl N5 O2
SMILES:Clc1ccc(cc1)c2nc(ncc2)Nc3ccc(cc3)C(=O)N4CCN(CCO)CC4
InChi:InChI=1S/C23H24ClN5O2/c24-19-5-1-17(2-6-19)21-9-10-25-23(27-21)26-20-7-3-18(4-8-20)22(31)29-13-11-28(12-14-29)15-16-30/h1-10,30H,11-16H2,(H,25,26,27)
定義日:2011-01-14
最終更新日:2011-06-04
識別子（ID）:(4-{[4-(4-chlorophenyl)pyrimidin-2-yl]amino}phenyl)[4-(2-hydroxyethyl)piperazin-1-yl]methanone
S2M
S2M
表記:2'-O-[2-(METHOXY)ETHYL]-2-THIOTHYMIDINE-5'-MONOPHOSPHATE
組成式:C13 H21 N2 O9 P S
SMILES:O=C1NC(=S)N(C=C1C)C2OC(C(O)C2OCCOC)COP(=O)(O)O
InChi:InChI=1S/C13H21N2O9PS/c1-7-5-15(13(26)14-11(7)17)12-10(22-4-3-21-2)9(16)8(24-12)6-23-25(18,19)20/h5,8-10,12,16H,3-4,6H2,1-2H3,(H,14,17,26)(H2,18,19,20)/t8-,9-,10-,12-/m1/s1
定義日:2005-09-16
最終更新日:2011-06-04
識別子（ID）:1-[2-O-(2-methoxyethyl)-5-O-phosphono-beta-D-ribofuranosyl]-5-methyl-2-thioxo-2,3-dihydropyrimidin-4(1H)-one
P91
P91
表記:8-bromo-4-(2-chlorophenyl)-N-(2-hydroxyethyl)-6-methyl-1,3-dioxo-1,2,3,6-tetrahydropyrrolo[3,4-e]indole-7-carboxamide
組成式:C20 H15 Br Cl N3 O4
SMILES:Clc4ccccc4c2c1C(=O)NC(=O)c1c3c(c2)n(c(c3Br)C(=O)NCCO)C
InChi:InChI=1S/C20H15BrClN3O4/c1-25-12-8-10(9-4-2-3-5-11(9)22)13-15(19(28)24-18(13)27)14(12)16(21)17(25)20(29)23-6-7-26/h2-5,8,26H,6-7H2,1H3,(H,23,29)(H,24,27,28)
定義日:2008-04-10
最終更新日:2011-06-04
識別子（ID）:8-bromo-4-(2-chlorophenyl)-N-(2-hydroxyethyl)-6-methyl-1,3-dioxo-1,2,3,6-tetrahydropyrrolo[3,4-e]indole-7-carboxamide
PNQ
PNQ
表記:P-NITROPHENYL AMINOETHYLDIPHOSPHATE BERYLLIUM TRIFLUORIDE
組成式:C8 H11 Be F3 N2 O9 P2
SMILES:O[P](=O)(OCCNc1ccc(cc1)[N+]([O-])=O)O[P](O)(=O)O[Be](F)(F)F
InChi:InChI=1S/C8H12N2O9P2.Be.3FH/c11-10(12)8-3-1-7(2-4-8)9-5-6-18-21(16,17)19-20(13,14)15
定義日:1999-09-22
最終更新日:2011-06-04
識別子（ID）:trifluoro-[hydroxy-[hydroxy-[2-[(4-nitrophenyl)amino]ethoxy]phosphoryl]oxy-phosphoryl]oxy-beryllium
KBT
KBT
表記:3-{[3-butyl-5-(1-methylethyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl]carbonyl}-5-methylbenzonitrile
組成式:C20 H23 N3 O3
SMILES:CCCCN1C(=O)NC(=O)C(=C1C(=O)c2cc(C)cc(c2)C#N)C(C)C
InChi:InChI=1S/C20H23N3O3/c1-5-6-7-23-17(16(12(2)3)19(25)22-20(23)26)18(24)15-9-13(4)8-14(10-15)11-21/h8-10,12H,5-7H2,1-4H3,(H,22,25,26)
定義日:2010-01-15
最終更新日:2011-06-04
識別子（ID）:3-(3-butyl-2,6-dioxo-5-propan-2-yl-pyrimidin-4-yl)carbonyl-5-methyl-benzenecarbonitrile
OEV
OEV
表記:(1S,2S,3R,6R)-4-(hydroxymethyl)-6-(octylamino)cyclohex-4-ene-1,2,3-triol
組成式:C15 H29 N O4
SMILES:OC1C(=CC(NCCCCCCCC)C(O)C1O)CO
InChi:InChI=1S/C15H29NO4/c1-2-3-4-5-6-7-8-16-12-9-11(10-17)13(18)15(20)14(12)19/h9,12-20H,2-8,10H2,1H3/t12-,13-,14+,15+/m1/s1
定義日:2008-05-21
最終更新日:2011-06-04
識別子（ID）:(1S,2S,3R,6R)-4-(hydroxymethyl)-6-(octylamino)cyclohex-4-ene-1,2,3-triol
TBP
TBP
表記:2,4,6-TRIBROMOPHENOL
組成式:C6 H3 Br3 O
SMILES:Brc1cc(Br)cc(Br)c1O
InChi:InChI=1S/C6H3Br3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H
定義日:2000-07-24
最終更新日:2011-06-04
識別子（ID）:2,4,6-tribromophenol
X81
X81
表記:1-STEAROYL-2-OLEOYL-SN-GLYCERO-3-PHOSPHATE
組成式:C39 H74 O8 P
SMILES:O=P([O-])(O)OCC(OC(=O)CCCCCCC/C=C/CCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC
InChi:InChI=1S/C39H75O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,37H,3-17,19,21-36H2,1-2H3,(H2,42,43,44)/p-1/t37-/m1/s1
定義日:2004-08-02
最終更新日:2011-06-04
識別子（ID）:(2R)-3-(octadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl hydrogen phosphate
TBT
TBT
表記:8,9,10,11-TETRAHYDRO-BENZO[A]ANTHRACENE-8,9,10-TRIOL
組成式:C18 H16 O3
SMILES:OC4c3c(cc1c(ccc2ccccc12)c3)CC(O)C4O
InChi:InChI=1S/C18H16O3/c19-16-9-12-8-14-11(7-15(12)17(20)18(16)21)6-5-10-3-1-2-4-13(10)14/h1-8,16-21H,9H2/t16-,17-,18-/m0/s1
定義日:1999-12-06
最終更新日:2011-06-04
識別子（ID）:(8S,9S,10S)-8,9,10,11-tetrahydrotetraphene-8,9,10-triol
PNZ
PNZ
表記:P-NITRO-BENZYLAMINE
組成式:C7 H8 N2 O2
SMILES:[O-][N+](=O)c1ccc(cc1)CN
InChi:InChI=1S/C7H8N2O2/c8-5-6-1-3-7(4-2-6)9(10)11/h1-4H,5,8H2
定義日:2005-11-17
最終更新日:2011-06-04
識別子（ID）:1-(4-nitrophenyl)methanamine

223532

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