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SS0
SS0
表記:(8R)-8-[(dimethylamino)methyl]-1-[3-(dimethylamino)propyl]-1,7,8,9-tetrahydrochromeno[5,6-d]imidazol-2-amine
組成式:C18 H29 N5 O
SMILES:n3c2ccc1OCC(Cc1c2n(c3N)CCCN(C)C)CN(C)C
InChi:InChI=1S/C18H29N5O/c1-21(2)8-5-9-23-17-14-10-13(11-22(3)4)12-24-16(14)7-6-15(17)20-18(23)19/h6-7,13H,5,8-12H2,1-4H3,(H2,19,20)/t13-/m1/s1
定義日:2011-10-06
最終更新日:2012-03-16
識別子（ID）:(8R)-8-[(dimethylamino)methyl]-1-[3-(dimethylamino)propyl]-1,7,8,9-tetrahydrochromeno[5,6-d]imidazol-2-amine
DIW
DIW
表記:1-(3-sulfopropyl)-4-[(1E,3E)-3-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)prop-1-en-1-yl]quinolinium
組成式:C26 H29 N2 O3 S
SMILES:O=S(=O)(O)CCC[n+]2c1c(cccc1)c(cc2)C=CC=C4N(c3ccccc3C4(C)C)C
InChi:InChI=1S/C26H28N2O3S/c1-26(2)22-12-5-7-14-24(22)27(3)25(26)15-8-10-20-16-18-28(17-9-19-32(29,30)31)23-13-6-4-11-21(20)23/h4-8,10-16,18H,9,17,19H2,1-3H3/p+1
定義日:2011-07-28
最終更新日:2012-03-16
識別子（ID）:1-(3-sulfopropyl)-4-[(1E,3E)-3-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)prop-1-en-1-yl]quinolinium
ZTX
ZTX
表記:2-((4-(4-HYDROXYPIPERIDIN-1-YL)PHENYL)AMINO)-5,11-DIMETHYL-5H-BENZO[E]PYRIMIDO [5,4-B][1,4]DIAZEPIN-6(11H)-ONE
組成式:C24 H26 N6 O2
SMILES:O=C2c5ccccc5N(c1nc(ncc1N2C)Nc3ccc(cc3)N4CCC(O)CC4)C
InChi:InChI=1S/C24H26N6O2/c1-28-20-6-4-3-5-19(20)23(32)29(2)21-15-25-24(27-22(21)28)26-16-7-9-17(10-8-16)30-13-11-18(31)12-14-30/h3-10,15,18,31H,11-14H2,1-2H3,(H,25,26,27)
定義日:2011-07-13
最終更新日:2012-01-27
識別子（ID）:2-{[4-(4-hydroxypiperidin-1-yl)phenyl]amino}-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
LU1
LU1
表記:4'-fluoro-4,5-dihydroxy-N-{(2E)-3-[(2S,4R,5R)-4-hydroxy-5-(6-methyl-9H-purin-9-yl)tetrahydrofuran-2-yl]prop-2-en-1-yl}biphenyl-3-carboxamide
組成式:C26 H24 F N5 O5
SMILES:Fc1ccc(cc1)c2cc(c(O)c(O)c2)C(=O)NC/C=C/C5OC(n4cnc3c(ncnc34)C)C(O)C5
InChi:InChI=1S/C26H24FN5O5/c1-14-22-24(30-12-29-14)32(13-31-22)26-21(34)11-18(37-26)3-2-8-28-25(36)19-9-16(10-20(33)23(19)35)15-4-6-17(27)7-5-15/h2-7,9-10,12-13,18,21,26,33-35H,8,11H2,1H3,(H,28,36)/b3-2+/t18-,21-,26-/m1/s1
定義日:2011-04-21
最終更新日:2012-01-27
識別子（ID）:4'-fluoro-4,5-dihydroxy-N-{(2E)-3-[(2S,4R,5R)-4-hydroxy-5-(6-methyl-9H-purin-9-yl)tetrahydrofuran-2-yl]prop-2-en-1-yl}biphenyl-3-carboxamide
0C1
0C1
表記:6-(2,5-difluorobenzyl)-N-(methylsulfonyl)-8-(2-oxo-1,2-dihydropyridin-3-yl)-3,6-dihydro-2H-furo[2,3-e]indole-7-carboxamide
組成式:C24 H19 F2 N3 O5 S
SMILES:O=S(=O)(NC(=O)c1n(c4c(c1C2=CC=CNC2=O)c3OCCc3cc4)Cc5cc(F)ccc5F)C
InChi:InChI=1S/C24H19F2N3O5S/c1-35(32,33)28-24(31)21-19(16-3-2-9-27-23(16)30)20-18(7-4-13-8-10-34-22(13)20)29(21)12-14-11-15(25)5-6-17(14)26/h2-7,9,11H,8,10,12H2,1H3,(H,27,30)(H,28,31)
定義日:2011-11-29
最終更新日:2012-01-20
識別子（ID）:6-(2,5-difluorobenzyl)-N-(methylsulfonyl)-8-(2-oxo-1,2-dihydropyridin-3-yl)-3,6-dihydro-2H-furo[2,3-e]indole-7-carboxamide
0C2
0C2
表記:(3S)-6-(2,5-difluorobenzyl)-3-methyl-N-(methylsulfonyl)-8-(2-oxo-1,2-dihydropyridin-3-yl)-3,6-dihydro-2H-furo[2,3-e]indole-7-carboxamide
組成式:C25 H21 F2 N3 O5 S
SMILES:O=S(=O)(NC(=O)c1n(c4c(c1C2=CC=CNC2=O)c3OCC(c3cc4)C)Cc5cc(F)ccc5F)C
InChi:InChI=1S/C25H21F2N3O5S/c1-13-12-35-23-16(13)6-8-19-21(23)20(17-4-3-9-28-24(17)31)22(25(32)29-36(2,33)34)30(19)11-14-10-15(26)5-7-18(14)27/h3-10,13H,11-12H2,1-2H3,(H,28,31)(H,29,32)/t13-/m1/s1
定義日:2011-11-29
最終更新日:2012-01-20
識別子（ID）:(3S)-6-(2,5-difluorobenzyl)-3-methyl-N-(methylsulfonyl)-8-(2-oxo-1,2-dihydropyridin-3-yl)-3,6-dihydro-2H-furo[2,3-e]indole-7-carboxamide
02E
02E
表記:(E,1S)-1-[dihydroxy(diphenoxy)-$l^{5}-phosphanyl]-4-methoxy-but-3-en-1-amine
組成式:C17 H22 N O5 P
SMILES:OP(Oc1ccccc1)(Oc2ccccc2)(O)C(N)CC=COC
InChi:InChI=1S/C17H22NO5P/c1-21-14-8-13-17(18)24(19,20,22-15-9-4-2-5-10-15)23-16-11-6-3-7-12-16/h2-12,14,17,19-20H,13,18H2,1H3/b14-8+/t17-/m0/s1
定義日:2011-04-06
最終更新日:2012-01-13
識別子（ID）:[(1S,3E)-1-amino-4-methoxybut-3-en-1-yl](dihydroxy)diphenoxy-lambda~5~-phosphane
SPS
SPS
表記:SPARSOMYCIN
組成式:C13 H19 N3 O5 S2
SMILES:O=C1NC(=C(C=CC(=O)NC(CS(=O)CSC)CO)C(=O)N1)C
InChi:InChI=1S/C13H19N3O5S2/c1-8-10(12(19)16-13(20)14-8)3-4-11(18)15-9(5-17)6-23(21)7-22-2/h3-4,9,17H,5-7H2,1-2H3,(H,15,18)(H2,14,16,19,20)/b4-3+/t9-,23+/m0/s1
定義日:2002-08-01
最終更新日:2012-01-05
識別子（ID）:(2E)-N-[(1S)-2-hydroxy-1-({(R)-[(methylsulfanyl)methyl]sulfinyl}methyl)ethyl]-3-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)prop-2-enamide
TSL
TSL
表記:TRANS-ENAMINE INTERMEDIATE OF SULBACTAM
組成式:C8 H13 N O5 S
SMILES:O=S(O)C(C(NC=CC=O)C(=O)O)(C)C
InChi:InChI=1S/C8H13NO5S/c1-8(2,15(13)14)6(7(11)12)9-4-3-5-10/h3-6,9H,1-2H3,(H,11,12)(H,13,14)/b4-3+/t6-/m0/s1
定義日:2005-07-28
最終更新日:2012-01-05
識別子（ID）:N-[(1E)-3-oxoprop-1-en-1-yl]-3-sulfino-D-valine
34P
34P
表記:N-(CARBOXYMETHYL)-3-CYCLOHEXYL-D-ALANYL-N-({4-[(E)-AMINO(IMINO)METHYL]-1,3-THIAZOL-2-YL}METHYL)-L-PROLINAMIDE
組成式:C21 H32 N6 O4 S
SMILES:O=C(NCc1nc(cs1)C(=[N@H])N)C3N(C(=O)C(NCC(=O)O)CC2CCCCC2)CCC3
InChi:InChI=1S/C21H32N6O4S/c22-19(23)15-12-32-17(26-15)10-25-20(30)16-7-4-8-27(16)21(31)14(24-11-18(28)29)9-13-5-2-1-3-6-13/h12-14,16,24H,1-11H2,(H3,22,23)(H,25,30)(H,28,29)/t14-,16+/m1/s1
定義日:2006-01-06
最終更新日:2012-01-05
識別子（ID）:N-(carboxymethyl)-3-cyclohexyl-D-alanyl-N-[(4-carbamimidoyl-1,3-thiazol-2-yl)methyl]-L-prolinamide
3SP
3SP
表記:N-(CARBOXYMETHYL)-3-CYCLOHEXYL-D-ALANYL-N-({5-[(E)-AMINO(IMINO)METHYL]THIEN-2-YL}METHYL)-L-PROLINAMIDE
組成式:C22 H33 N5 O4 S
SMILES:O=C(NCc1sc(cc1)C(=[N@H])N)C3N(C(=O)C(NCC(=O)O)CC2CCCCC2)CCC3
InChi:InChI=1S/C22H33N5O4S/c23-20(24)18-9-8-15(32-18)12-26-21(30)17-7-4-10-27(17)22(31)16(25-13-19(28)29)11-14-5-2-1-3-6-14/h8-9,14,16-17,25H,1-7,10-13H2,(H3,23,24)(H,26,30)(H,28,29)/t16-,17+/m1/s1
定義日:2006-01-06
最終更新日:2012-01-05
識別子（ID）:N-(carboxymethyl)-3-cyclohexyl-D-alanyl-N-[(5-carbamimidoylthiophen-2-yl)methyl]-L-prolinamide
MA0
MA0
表記:(1R)-6-HYDROXY-N-METHYL-N-[(1Z)-PROP-2-EN-1-YLIDENE]INDAN-1-AMINIUM
組成式:C13 H16 N O
SMILES:Oc1ccc2c(c1)C([N+](=CC=C)C)CC2
InChi:InChI=1S/C13H15NO/c1-3-8-14(2)13-7-5-10-4-6-11(15)9-12(10)13/h3-4,6,8-9,13H,1,5,7H2,2H3/p+1/b14-8+/t13-/m1/s1
定義日:2005-11-07
最終更新日:2012-01-05
識別子（ID）:(1R)-6-hydroxy-N-methyl-N-[(1E)-prop-2-en-1-ylidene]-2,3-dihydro-1H-inden-1-aminium
AYD
AYD
表記:4-{[(4'-AMINO-2'-METHYLPYRIMIDIN-5'-YL)METHYL]AMINO}PENT-3-ENYL DIPHOSPHATE
組成式:C11 H20 N4 O7 P2
SMILES:O=P(O)(O)OP(=O)(O)OCC/C=C(/NCc1cnc(nc1N)C)C
InChi:InChI=1S/C11H20N4O7P2/c1-8(13-6-10-7-14-9(2)15-11(10)12)4-3-5-21-24(19,20)22-23(16,17)18/h4,7,13H,3,5-6H2,1-2H3,(H,19,20)(H2,12,14,15)(H2,16,17,18)/b8-4+
定義日:2002-10-31
最終更新日:2012-01-05
識別子（ID）:(3E)-4-{[(4-amino-2-methylpyrimidin-5-yl)methyl]amino}pent-3-en-1-yl trihydrogen diphosphate
5X
5X
表記:5R-(2E-METHYL-3-PHENYL-ALLYL)-3-(BENZENESULFONYLAMINO)-4-OXO-2-THIONOTHIAZOLIDINE
組成式:C19 H18 N2 O3 S3
SMILES:O=S(=O)(NN1C(=O)C(SC1=S)CC(=Cc2ccccc2)C)c3ccccc3
InChi:InChI=1S/C19H18N2O3S3/c1-14(12-15-8-4-2-5-9-15)13-17-18(22)21(19(25)26-17)20-27(23,24)16-10-6-3-7-11-16/h2-12,17,20H,13H2,1H3/b14-12+/t17-/m1/s1
定義日:2005-09-22
最終更新日:2012-01-05
識別子（ID）:N-{(5R)-5-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}benzenesulfonamide
EP
EP
表記:EPOTHILONE A
組成式:C26 H39 N O6 S
SMILES:O=C1C(C)C(O)C(C)CCCC3OC3CC(OC(=O)CC(O)C1(C)C)/C(=C/c2nc(sc2)C)C
InChi:InChI=1S/C26H39NO6S/c1-14-8-7-9-19-21(32-19)11-20(15(2)10-18-13-34-17(4)27-18)33-23(29)12-22(28)26(5,6)25(31)16(3)24(14)30/h10,13-14,16,19-22,24,28,30H,7-9,11-12H2,1-6H3/b15-10+/t14-,16+,19+,20-,21-,22-,24-/m0/s1
定義日:2004-08-01
最終更新日:2012-01-05
識別子（ID）:(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-methyl-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
EPD
EPD
表記:EPOTHILONE D
組成式:C27 H41 N O5 S
SMILES:O=C1C(C)C(O)C(C)CCCC(=CCC(OC(=O)CC(O)C1(C)C)/C(=C/c2nc(sc2)C)C)C
InChi:InChI=1S/C27H41NO5S/c1-16-9-8-10-17(2)25(31)19(4)26(32)27(6,7)23(29)14-24(30)33-22(12-11-16)18(3)13-21-15-34-20(5)28-21/h11,13,15,17,19,22-23,25,29,31H,8-10,12,14H2,1-7H3/b16-11-,18-13+/t17-,19+,22-,23-,25-/m0/s1
定義日:2003-07-03
最終更新日:2012-01-05
識別子（ID）:(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-methyl-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]oxacyclohexadec-13-ene-2,6-dione
2PF
2PF
表記:[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-2,3,4-trihydroxy-5-[(1R,3R,3aS)-1-hydroxy-10,11-dimethyl-4,6-dioxo-3-(pentafluorophenyl)-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]pentyl dihydrogen diphosphate
組成式:C36 H38 F5 N9 O16 P2
SMILES:Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)C6=NC(=O)NC(=O)[C]67[CH](C[CH](O)N7c2cc1C)c8c(F)c(F)c(F)c(F)c8F
InChi:InChI=1S/C36H38F5N9O16P2/c1-11-3-14-15(4-12(11)2)50-19(53)5-13(20-21(37)23(39)25(41)24(40)22(20)38)36(50)33(46-35(58)47-34(36)57)48(14)6-16(51)27(54)17(52)7-63-67(59,60)66-68(61,62)64-8-18-28(55)29(56)32(65-18)49-10-45-26-30(42)43-9-44-31(26)49/h3-4,9-10,13,16-19,27-29,32,51-56H,5-8H2,1-2H3,(H,59,60)(H,61,62)(H2,42,43,44)(H,47,57,58)/t13-,16+,17-,18-,19-,27+,28-,29-,32-,36+/m1/s1
定義日:2010-01-10
最終更新日:2012-01-05
AJ3
AJ3
表記:3-(PROP-2-ENE-1-SULFINYL)-PROPENE-1-THIOL
組成式:C6 H10 O S2
SMILES:O=S(CC=C)CC=CS
InChi:InChI=1S/C6H10OS2/c1-2-5-9(7)6-3-4-8/h2-4,8H,1,5-6H2/b4-3+/t9-/m1/s1
定義日:1999-07-08
最終更新日:2012-01-05
識別子（ID）:(1E)-3-[(R)-prop-2-en-1-ylsulfinyl]prop-1-ene-1-thiol
PHW
PHW
表記:N-[(benzyloxy)carbonyl]-beta-phenyl-D-phenylalanyl-N-{(1S,3E)-1-[dihydroxy(diphenoxy)-lambda~5~-phosphanyl]-4-methoxybut-3-en-1-yl}-L-prolinamide
組成式:C45 H48 N3 O9 P
SMILES:O=C(NC(CC=COC)P(Oc1ccccc1)(Oc2ccccc2)(O)O)C6N(C(=O)C(NC(=O)OCc3ccccc3)C(c4ccccc4)c5ccccc5)CCC6
InChi:InChI=1S/C45H48N3O9P/c1-54-32-18-30-40(58(52,53,56-37-25-13-5-14-26-37)57-38-27-15-6-16-28-38)46-43(49)39-29-17-31-48(39)44(50)42(47-45(51)55-33-34-19-7-2-8-20-34)41(35-21-9-3-10-22-35)36-23-11-4-12-24-36/h2-16,18-28,32,39-42,52-53H,17,29-31,33H2,1H3,(H,46,49)(H,47,51)/b32-18+/t39-,40-,42+/m0/s1
定義日:2001-02-07
最終更新日:2012-01-05
識別子（ID）:N-[(benzyloxy)carbonyl]-beta-phenyl-D-phenylalanyl-N-{(1S,3E)-1-[dihydroxy(diphenoxy)-lambda~5~-phosphanyl]-4-methoxybut-3-en-1-yl}-L-prolinamide
2LF
2LF
表記:(6S,7S,8S,10R)-2-amino-8-hydroxy-4-oxo-3,6,7,8,9,10-hexahydro-4H-7,10-epoxyazepino[1,2-e]purin-6-yl dihydrogen phosphate
組成式:C10 H12 N5 O7 P
SMILES:O=P(O)(O)OC3c2nc1C(=O)NC(=Nc1n2C4OC3C(O)C4)N
InChi:InChI=1S/C10H12N5O7P/c11-10-13-7-4(9(17)14-10)12-8-6(22-23(18,19)20)5-2(16)1-3(21-5)15(7)8/h2-3,5-6,16H,1H2,(H2,18,19,20)(H3,11,13,14,17)/t2-,3+,5-,6+/m0/s1
定義日:2011-07-21
最終更新日:2011-12-30
識別子（ID）:(6S,7S,8S,10R)-2-amino-8-hydroxy-4-oxo-3,6,7,8,9,10-hexahydro-4H-7,10-epoxyazepino[1,2-e]purin-6-yl dihydrogen phosphate
PPG
PPG
表記:(2E,3E)-4-(2-aminoethoxy)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]but-3-enoic acid
組成式:C14 H20 N3 O8 P
SMILES:O=P(O)(O)OCc1cnc(c(O)c1C/N=C(C=COCCN)C(=O)O)C
InChi:InChI=1S/C14H20N3O8P/c1-9-13(18)11(10(6-16-9)8-25-26(21,22)23)7-17-12(14(19)20)2-4-24-5-3-15/h2,4,6,18H,3,5,7-8,15H2,1H3,(H,19,20)(H2,21,22,23)/b4-2+,17-12+
定義日:1999-07-08
最終更新日:2011-12-22
識別子（ID）:(2E,3E)-4-(2-aminoethoxy)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]but-3-enoic acid
TBM
TBM
表記:4-METHYL-4-[(E)-2-BUTENYL]-4,N-DIMETHYL-THREONINE
組成式:C11 H21 N O3
SMILES:O=C(O)C(N(C)C)C(O)C(C/C=C/C)C
InChi:InChI=1S/C11H21NO3/c1-5-6-7-8(2)10(13)9(11(14)15)12(3)4/h5-6,8-10,13H,7H2,1-4H3,(H,14,15)/b6-5+/t8-,9+,10-/m1/s1
定義日:1999-07-08
最終更新日:2011-12-12
識別子（ID）:4-[(2E)-but-2-en-1-yl]-2,4,5-trideoxy-2-(dimethylamino)-L-xylonic acid
B7D
B7D
表記:(3R)-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:2009-08-10
最終更新日:2011-12-12
識別子（ID）:(3R)-6-chloro-3-(dichloromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide
TAE
TAE
表記:N1-[(E)-4-DIHYDROXYPHOSPHONYL-BUT-2-ENYL]-THYMINE
組成式:C9 H14 N2 O8 P2
SMILES:CC1=CN(CC=CC[P](O)(=O)O[P](O)(O)=O)C(=O)NC1=O
InChi:InChI=1S/C9H14N2O8P2/c1-7-6-11(9(13)10-8(7)12)4-2-3-5-20(14,15)19-21(16,17)18/h2-3,6H,4-5H2,1H3,(H,14,15)(H,10,12,13)(H2,16,17,18)/b3-2+
定義日:2010-11-08
最終更新日:2011-12-02
識別子（ID）:[(E)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)but-2-enyl]-phosphonooxy-phosphinic acid
H6P
H6P
表記:(2E)-4-hydroxy-3-methylbut-2-en-1-yl trihydrogen diphosphate
組成式:C5 H12 O8 P2
SMILES:O=P(O)(O)OP(=O)(OCC=C(/C)CO)O
InChi:InChI=1S/C5H12O8P2/c1-5(4-6)2-3-12-15(10,11)13-14(7,8)9/h2,6H,3-4H2,1H3,(H,10,11)(H2,7,8,9)/b5-2+
定義日:2011-07-22
最終更新日:2011-11-25
識別子（ID）:(2E)-4-hydroxy-3-methylbut-2-en-1-yl trihydrogen diphosphate

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