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894
894
表記:2-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}ETHANESULFONAMIDE
組成式:C17 H24 Cl N3 O5 S2
SMILES:Clc1sc(cc1)CCS(=O)(=O)NC3C(=O)N(C(C(=O)N2CCOCC2)C)CC3
InChi:InChI=1S/C17H24ClN3O5S2/c1-12(16(22)20-7-9-26-10-8-20)21-6-4-14(17(21)23)19-28(24,25)11-5-13-2-3-15(18)27-13/h2-3,12,14,19H,4-11H2,1H3/t12-,14-/m0/s1
定義日:2007-02-20
最終更新日:2011-06-04
識別子（ID）:2-(5-chlorothiophen-2-yl)-N-{(3S)-1-[(1S)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl}ethanesulfonamide
895
895
表記:2-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}ETHENESULFONAMIDE
組成式:C17 H22 Cl N3 O5 S2
SMILES:Clc3sc(/C=C/S(=O)(=O)NC2C(=O)N(C(C(=O)N1CCOCC1)C)CC2)cc3
InChi:InChI=1S/C17H22ClN3O5S2/c1-12(16(22)20-7-9-26-10-8-20)21-6-4-14(17(21)23)19-28(24,25)11-5-13-2-3-15(18)27-13/h2-3,5,11-12,14,19H,4,6-10H2,1H3/b11-5+/t12-,14-/m0/s1
定義日:2007-03-27
最終更新日:2011-06-04
識別子（ID）:(E)-2-(5-chlorothiophen-2-yl)-N-{(3S)-1-[(1S)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl}ethenesulfonamide
896
896
表記:N-ETHYL-N-ISOPROPYL-3-METHYL-5-{[(2S)-2-(PYRIDIN-4-YLAMINO)PROPYL]OXY}BENZAMIDE
組成式:C21 H29 N3 O2
SMILES:O=C(N(C(C)C)CC)c2cc(OCC(Nc1ccncc1)C)cc(c2)C
InChi:InChI=1S/C21H29N3O2/c1-6-24(15(2)3)21(25)18-11-16(4)12-20(13-18)26-14-17(5)23-19-7-9-22-10-8-19/h7-13,15,17H,6,14H2,1-5H3,(H,22,23)/t17-/m0/s1
定義日:2007-03-03
最終更新日:2011-06-04
識別子（ID）:N-ethyl-3-methyl-N-(1-methylethyl)-5-{[(2S)-2-(pyridin-4-ylamino)propyl]oxy}benzamide
897
897
表記:N-[3-(TERT-BUTYLAMINO)-3-OXOPROPYL]-N-ISOPROPYL-3-METHYL-5-{[(2S)-2-(PYRIDIN-4-YLAMINO)PROPYL]OXY}BENZAMIDE
組成式:C26 H38 N4 O3
SMILES:O=C(NC(C)(C)C)CCN(C(=O)c2cc(OCC(Nc1ccncc1)C)cc(c2)C)C(C)C
InChi:InChI=1S/C26H38N4O3/c1-18(2)30(13-10-24(31)29-26(5,6)7)25(32)21-14-19(3)15-23(16-21)33-17-20(4)28-22-8-11-27-12-9-22/h8-9,11-12,14-16,18,20H,10,13,17H2,1-7H3,(H,27,28)(H,29,31)/t20-/m0/s1
定義日:2007-03-03
最終更新日:2011-06-04
識別子（ID）:N-[3-(tert-butylamino)-3-oxopropyl]-3-methyl-N-(1-methylethyl)-5-{[(2S)-2-(pyridin-4-ylamino)propyl]oxy}benzamide
JM4
JM4
表記:N~5~-{3-[(1-methylethyl)sulfanyl]propanimidoyl}-L-ornithine
組成式:C11 H23 N3 O2 S
SMILES:O=C(O)C(N)CCCNC(=[N@H])CCSC(C)C
InChi:InChI=1S/C11H23N3O2S/c1-8(2)17-7-5-10(13)14-6-3-4-9(12)11(15)16/h8-9H,3-7,12H2,1-2H3,(H2,13,14)(H,15,16)/t9-/m0/s1
定義日:2009-09-17
最終更新日:2011-06-04
識別子（ID）:N~5~-[(1Z)-3-(propan-2-ylsulfanyl)propanimidoyl]-L-ornithine
JM8
JM8
表記:N~5~-[(3-(ethylsulfanyl)propanimidoyl]-L-ornithine
組成式:C10 H21 N3 O2 S
SMILES:O=C(O)C(N)CCCNC(=[N@H])CCSCC
InChi:InChI=1S/C10H21N3O2S/c1-2-16-7-5-9(12)13-6-3-4-8(11)10(14)15/h8H,2-7,11H2,1H3,(H2,12,13)(H,14,15)/t8-/m0/s1
定義日:2009-09-15
最終更新日:2011-06-04
識別子（ID）:N~5~-[(1E)-3-(ethylsulfanyl)propanimidoyl]-L-ornithine
JNH
JNH
表記:1-[2-(S)-AMINO-3-BIPHENYL-4-YL-PROPIONYL]-PYRROLIDINE-2-(S)-CARBONITRILE
組成式:C20 H25 N3 O
SMILES:O=C(N1CCCC1CN)C(N)Cc3ccc(c2ccccc2)cc3
InChi:InChI=1S/C20H25N3O/c21-14-18-7-4-12-23(18)20(24)19(22)13-15-8-10-17(11-9-15)16-5-2-1-3-6-16/h1-3,5-6,8-11,18-19H,4,7,12-14,21-22H2/t18-,19-/m0/s1
定義日:2005-09-07
最終更新日:2011-06-04
識別子（ID）:(2S)-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-biphenyl-4-yl-1-oxopropan-2-amine
JPC
JPC
表記:3-[(2,4-DICHLOROBENZOYL)(ISOPROPYL)AMINO]-5-PHENYLTHIOPHENE-2-CARBOXYLIC ACID
組成式:C21 H17 Cl2 N O3 S
SMILES:O=C(O)c2sc(cc2N(C(=O)c1ccc(Cl)cc1Cl)C(C)C)c3ccccc3
InChi:InChI=1S/C21H17Cl2NO3S/c1-12(2)24(20(25)15-9-8-14(22)10-16(15)23)17-11-18(28-19(17)21(26)27)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,26,27)
定義日:2005-03-02
最終更新日:2011-06-04
識別子（ID）:3-{[(2,4-dichlorophenyl)carbonyl](1-methylethyl)amino}-5-phenylthiophene-2-carboxylic acid
JRZ
JRZ
表記:(2S,3S)-1-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-[(1-methylethyl)amino]butan-2-ol
組成式:C17 H27 N O2
SMILES:OC(C(NC(C)C)C)COc1ccc(c2c1CCC2)C
InChi:InChI=1S/C17H27NO2/c1-11(2)18-13(4)16(19)10-20-17-9-8-12(3)14-6-5-7-15(14)17/h8-9,11,13,16,18-19H,5-7,10H2,1-4H3/t13-,16+/m0/s1
定義日:2010-08-02
最終更新日:2011-06-04
識別子（ID）:(2S,3S)-1-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)butan-2-ol
NVG
NVG
表記:4-AMINO-1-(5-{[3-(1H-BENZIMIDAZOL-2-YL)PROPANOYL]AMINO}-5-DEOXY-ALPHA-L-LYXOFURANOSYL)PYRIMIDIN-2(1H)-ONE
組成式:C19 H22 N6 O5
SMILES:O=C1N=C(N)C=CN1C2OC(C(O)C2O)CNC(=O)CCc3nc4ccccc4n3
InChi:InChI=1S/C19H22N6O5/c20-13-7-8-25(19(29)24-13)18-17(28)16(27)12(30-18)9-21-15(26)6-5-14-22-10-3-1-2-4-11(10)23-14/h1-4,7-8,12,16-18,27-28H,5-6,9H2,(H,21,26)(H,22,23)(H2,20,24,29)/t12-,16+,17+,18+/m0/s1
定義日:2007-06-07
最終更新日:2011-06-04
識別子（ID）:4-amino-1-(5-{[3-(1H-benzimidazol-2-yl)propanoyl]amino}-5-deoxy-alpha-L-lyxofuranosyl)pyrimidin-2(1H)-one
8HI
8HI
表記:(3R,5R)-7-{3-(4-fluorophenyl)-1-(1-methylethyl)-4-phenyl-5-[(4-sulfamoylphenyl)carbamoyl]-1H-pyrrol-2-yl}-3,5-dihydroxyheptanoic acid
組成式:C33 H36 F N3 O7 S
SMILES:O=S(=O)(N)c1ccc(cc1)NC(=O)c2c(c(c(n2C(C)C)CCC(O)CC(O)CC(=O)O)c3ccc(F)cc3)c4ccccc4
InChi:InChI=1S/C33H36FN3O7S/c1-20(2)37-28(17-14-25(38)18-26(39)19-29(40)41)30(22-8-10-23(34)11-9-22)31(21-6-4-3-5-7-21)32(37)33(42)36-24-12-15-27(16-13-24)45(35,43)44/h3-13,15-16,20,25-26,38-39H,14,17-19H2,1-2H3,(H,36,42)(H,40,41)(H2,35,43,44)/t25-,26-/m1/s1
定義日:2008-02-27
最終更新日:2011-06-04
識別子（ID）:(3R,5R)-7-{3-(4-fluorophenyl)-1-(1-methylethyl)-4-phenyl-5-[(4-sulfamoylphenyl)carbamoyl]-1H-pyrrol-2-yl}-3,5-dihydroxyheptanoic acid
NXA
NXA
表記:N-CARBOXYALANINE
組成式:C4 H7 N O4
SMILES:O=C(O)C(NC(=O)O)C
InChi:InChI=1S/C4H7NO4/c1-2(3(6)7)5-4(8)9/h2,5H,1H3,(H,6,7)(H,8,9)/t2-/m0/s1
定義日:2002-11-26
最終更新日:2011-06-04
識別子（ID）:N-carboxy-L-alanine
NYS
NYS
表記:S-{5-[(1R)-2-amino-1-hydroxyethyl]-2,3-dihydroxyphenyl}-L-cysteine
組成式:C11 H16 N2 O5 S
SMILES:O=C(O)C(N)CSc1cc(cc(O)c1O)C(O)CN
InChi:InChI=1S/C11H16N2O5S/c12-3-8(15)5-1-7(14)10(16)9(2-5)19-4-6(13)11(17)18/h1-2,6,8,14-16H,3-4,12-13H2,(H,17,18)/t6-,8-/m0/s1
定義日:2007-10-08
最終更新日:2011-06-04
識別子（ID）:S-{5-[(1R)-2-amino-1-hydroxyethyl]-2,3-dihydroxyphenyl}-L-cysteine
O15
O15
表記:(E)-2-(4-carbamimidoylbenzylideneaminooxy)-2-methylpropanoic acid
組成式:C12 H15 N3 O3
SMILES:O=C(O)C(ON=Cc1ccc(C(=[N@H])N)cc1)(C)C
InChi:InChI=1S/C12H15N3O3/c1-12(2,11(16)17)18-15-7-8-3-5-9(6-4-8)10(13)14/h3-7H,1-2H3,(H3,13,14)(H,16,17)/b15-7+
定義日:2009-10-13
最終更新日:2011-06-04
識別子（ID）:2-({[(E)-(4-carbamimidoylphenyl)methylidene]amino}oxy)-2-methylpropanoic acid
8PA
8PA
表記:3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-2-[(1S,2E)-1-hydroxy-3-pyridin-3-ylprop-2-en-1-yl]-4-methyl-1,3-thiazol-3-ium
組成式:C20 H26 N5 O8 P2 S
SMILES:O=P(O)(O)OP(=O)(O)OCCc1sc([n+](c1C)Cc2cnc(nc2N)C)C(O)C=Cc3cccnc3
InChi:InChI=1S/C20H25N5O8P2S/c1-13-18(7-9-32-35(30,31)33-34(27,28)29)36-20(17(26)6-5-15-4-3-8-22-10-15)25(13)12-16-11-23-14(2)24-19(16)21/h3-6,8,10-11,17,26H,7,9,12H2,1-2H3,(H4-,21,23,24,27,28,29,30,31)/p+1/b6-5+/t17-/m0/s1
定義日:2008-11-07
最終更新日:2011-06-04
識別子（ID）:3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-2-[(1S,2E)-1-hydroxy-3-pyridin-3-ylprop-2-en-1-yl]-4-methyl-1,3-thiazol-3-ium
O62
O62
表記:6-(4-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}phenyl)naphthalene-1-carboxylic acid
組成式:C30 H23 Cl2 N O4
SMILES:O=C(O)c2cccc1cc(ccc12)c5ccc(OCc4c(onc4c3c(Cl)cccc3Cl)C(C)C)cc5
InChi:InChI=1S/C30H23Cl2NO4/c1-17(2)29-24(28(33-37-29)27-25(31)7-4-8-26(27)32)16-36-21-12-9-18(10-13-21)19-11-14-22-20(15-19)5-3-6-23(22)30(34)35/h3-15,17H,16H2,1-2H3,(H,34,35)
定義日:2008-06-05
最終更新日:2011-06-04
識別子（ID）:6-(4-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}phenyl)naphthalene-1-carboxylic acid
PY0
PY0
表記:(1S,2S)-1-amino-1,2-dihydroxypropan-1-olate
組成式:C3 H8 N O3
SMILES:[O-]C(O)(N)C(O)C
InChi:InChI=1S/C3H8NO3/c1-2(5)3(4,6)7/h2,5-6H,4H2,1H3/q-1/t2-,3+/m0/s1
定義日:2009-01-21
最終更新日:2011-06-04
識別子（ID）:(1S,2S)-1-amino-1,2-dihydroxypropan-1-olate
PY3
PY3
表記:5-[AMINO(IMINO)METHYL]-2-[({[6-[3-AMINO-5-({[(1R)-1-METHYLPROPYL]AMINO}CARBONYL)PHENYL]-3-(ISOPROPYLAMINO)-2-OXOPYRAZIN-1(2H)-YL]ACETYL}AMINO)METHYL]-N-PYRIDIN-4-YLBENZAMIDE
組成式:C34 H40 N10 O4
SMILES:O=C(Nc1ccncc1)c2cc(C(=[N@H])N)ccc2CNC(=O)CN3C(=CN=C(NC(C)C)C3=O)c4cc(N)cc(C(=O)NC(C)CC)c4
InChi:InChI=1S/C34H40N10O4/c1-5-20(4)42-32(46)24-12-23(13-25(35)14-24)28-17-40-31(41-19(2)3)34(48)44(28)18-29(45)39-16-22-7-6-21(30(36)37)15-27(22)33(47)43-26-8-10-38-11-9-26/h6-15,17,19-20H,5,16,18,35H2,1-4H3,(H3,36,37)(H,39,45)(H,40,41)(H,42,46)(H,38,43,47)/t20-/m1/s1
定義日:2005-03-25
最終更新日:2011-06-04
識別子（ID）:2-[({[6-(3-amino-5-{[(1R)-1-methylpropyl]carbamoyl}phenyl)-3-[(1-methylethyl)amino]-2-oxopyrazin-1(2H)-yl]acetyl}amino)methyl]-5-carbamimidoyl-N-pyridin-4-ylbenzamide
PYM
PYM
表記:PYRUVAMIDE
組成式:C3 H5 N O2
SMILES:O=C(C(=O)N)C
InChi:InChI=1S/C3H5NO2/c1-2(5)3(4)6/h1H3,(H2,4,6)
定義日:1999-11-29
最終更新日:2011-06-04
識別子（ID）:2-oxopropanamide
PYN
PYN
表記:3-PYRROLIDIN-1-YL-N-[6-(3-PYRROLIDIN-1-YL-PROPIONYLAMINO)-ACRIDIN-3-YL]-PROPIONAMIDE
組成式:C27 H33 N5 O2
SMILES:O=C(Nc4cc3nc2cc(NC(=O)CCN1CCCC1)ccc2cc3cc4)CCN5CCCC5
InChi:InChI=1S/C27H33N5O2/c33-26(9-15-31-11-1-2-12-31)28-22-7-5-20-17-21-6-8-23(19-25(21)30-24(20)18-22)29-27(34)10-16-32-13-3-4-14-32/h5-8,17-19H,1-4,9-16H2,(H,28,33)(H,29,34)
定義日:2002-02-27
最終更新日:2011-06-04
識別子（ID）:N,N'-acridine-3,6-diylbis(3-pyrrolidin-1-ylpropanamide)
PYX
PYX
表記:S-[S-THIOPYRIDOXAMINYL]CYSTEINE
組成式:C11 H17 N3 O3 S2
SMILES:O=C(O)C(N)CSSCc1cnc(c(O)c1CN)C
InChi:InChI=1S/C11H17N3O3S2/c1-6-10(15)8(2-12)7(3-14-6)4-18-19-5-9(13)11(16)17/h3,9,15H,2,4-5,12-13H2,1H3,(H,16,17)/t9-/m0/s1
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:3-({[4-(aminomethyl)-5-hydroxy-6-methylpyridin-3-yl]methyl}disulfanyl)-L-alanine
PZZ
PZZ
表記:3-{3-[(DIMETHYLAMINO)METHYL]-1H-INDOL-7-YL}PROPAN-1-OL
組成式:C14 H20 N2 O
SMILES:OCCCc1cccc2c1ncc2CN(C)C
InChi:InChI=1S/C14H20N2O/c1-16(2)10-12-9-15-14-11(6-4-8-17)5-3-7-13(12)14/h3,5,7,9,15,17H,4,6,8,10H2,1-2H3
定義日:2007-07-05
最終更新日:2011-06-04
識別子（ID）:3-{3-[(dimethylamino)methyl]-1H-indol-7-yl}propan-1-ol
Q4A
Q4A
表記:N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-methyl-1,4-diazepan-1-yl)quinazolin-4-amine
組成式:C28 H38 N6 O2
SMILES:O(c5cc1c(nc(nc1NC3CCN(Cc2ccccc2)CC3)N4CCCN(C)CC4)cc5OC)C
InChi:InChI=1S/C28H38N6O2/c1-32-12-7-13-34(17-16-32)28-30-24-19-26(36-3)25(35-2)18-23(24)27(31-28)29-22-10-14-33(15-11-22)20-21-8-5-4-6-9-21/h4-6,8-9,18-19,22H,7,10-17,20H2,1-3H3,(H,29,30,31)
定義日:2009-01-06
最終更新日:2011-06-04
識別子（ID）:N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-methyl-1,4-diazepan-1-yl)quinazolin-4-amine
Q50
Q50
表記:{(1S)-1-BENZYL-4-[3-CARBAMOYL-1-(1-CARBAMOYL-2-PHENYL-ETHYLCARBAMOYL)-(S)-PROPYLCARBAMOYL]-2-OXO-5-PHENYL-PENTYL}-CARBAMIC ACID TERT-BUTYL ESTER
組成式:C38 H47 N5 O7
SMILES:O=C(OC(C)(C)C)NC(C(=O)CC(C(=O)NC(C(=O)NC(C(=O)N)Cc1ccccc1)CCC(=O)N)Cc2ccccc2)Cc3ccccc3
InChi:InChI=1S/C38H47N5O7/c1-38(2,3)50-37(49)43-30(22-26-15-9-5-10-16-26)32(44)24-28(21-25-13-7-4-8-14-25)35(47)41-29(19-20-33(39)45)36(48)42-31(34(40)46)23-27-17-11-6-12-18-27/h4-18,28-31H,19-24H2,1-3H3,(H2,39,45)(H2,40,46)(H,41,47)(H,42,48)(H,43,49)/t28-,29+,30+,31+/m1/s1
定義日:2002-10-04
最終更新日:2011-06-04
識別子（ID）:N~2~-{(2R,5S)-2-benzyl-5-[(tert-butoxycarbonyl)amino]-4-oxo-6-phenylhexanoyl}-L-glutaminyl-L-phenylalaninamide
Q6W
Q6W
表記:3-{5-oxo-3-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-5H-benzo[4,5]cyclohepta[1,2-b]pyridin-7-yl}-N-(pyridin-2-ylmethyl)propanamide
組成式:C31 H30 N6 O2
SMILES:O=C(NCc1ncccc1)CCc5cc6C(=O)c4cc(c2cn(nc2)C3CCNCC3)cnc4C=Cc6cc5
InChi:InChI=1S/C31H30N6O2/c38-30(35-19-25-3-1-2-12-33-25)9-5-21-4-6-22-7-8-29-28(31(39)27(22)15-21)16-23(17-34-29)24-18-36-37(20-24)26-10-13-32-14-11-26/h1-4,6-8,12,15-18,20,26,32H,5,9-11,13-14,19H2,(H,35,38)
定義日:2011-01-04
最終更新日:2011-06-04
識別子（ID）:3-{5-oxo-3-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-5H-benzo[4,5]cyclohepta[1,2-b]pyridin-7-yl}-N-(pyridin-2-ylmethyl)propanamide

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