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153
153
表記:(2S)-2-[(2,4-DICHLORO-BENZOYL)-(3-TRIFLUOROMETHYL-BENZYL)-AMINO]-3-PHENYL-PROPIONIC ACID
組成式:C24 H18 Cl2 F3 N O3
SMILES:O=C(c1ccc(Cl)cc1Cl)N(C(C(=O)O)Cc2ccccc2)Cc3cccc(c3)C(F)(F)F
InChi:InChI=1S/C24H18Cl2F3NO3/c25-18-9-10-19(20(26)13-18)22(31)30(14-16-7-4-8-17(11-16)24(27,28)29)21(23(32)33)12-15-5-2-1-3-6-15/h1-11,13,21H,12,14H2,(H,32,33)/t21-/m0/s1
定義日:2003-01-06
最終更新日:2011-06-04
識別子（ID）:N-[(2,4-dichlorophenyl)carbonyl]-N-[3-(trifluoromethyl)benzyl]-L-phenylalanine
154
154
表記:(2S)-2-[(5-BENZOFURAN-2-YL-THIOPHEN-2-YLMETHYL)-(2,4-DICHLORO-BENZOYL)-AMINO]-3-PHENYL-PROPIONIC ACID
組成式:C29 H21 Cl2 N O4 S
SMILES:Clc1ccc(c(Cl)c1)C(=O)N(C(C(=O)O)Cc2ccccc2)Cc5sc(c4oc3c(cccc3)c4)cc5
InChi:InChI=1S/C29H21Cl2NO4S/c30-20-10-12-22(23(31)16-20)28(33)32(24(29(34)35)14-18-6-2-1-3-7-18)17-21-11-13-27(37-21)26-15-19-8-4-5-9-25(19)36-26/h1-13,15-16,24H,14,17H2,(H,34,35)/t24-/m0/s1
定義日:2003-01-07
最終更新日:2011-06-04
識別子（ID）:N-{[5-(1-benzofuran-2-yl)thiophen-2-yl]methyl}-N-[(2,4-dichlorophenyl)carbonyl]-L-phenylalanine
159
159
表記:2-HYDROXY-5-(2-MERCAPTO-ETHYLSULFAMOYL)-BENZOIC ACID
組成式:C9 H11 N O5 S2
SMILES:O=C(O)c1cc(ccc1O)S(=O)(=O)NCCS
InChi:InChI=1S/C9H11NO5S2/c11-8-2-1-6(5-7(8)9(12)13)17(14,15)10-3-4-16/h1-2,5,10-11,16H,3-4H2,(H,12,13)
定義日:2003-01-16
最終更新日:2011-06-04
識別子（ID）:2-hydroxy-5-[(2-sulfanylethyl)sulfamoyl]benzoic acid
15B
15B
表記:N-{3-[4-(3-AMINO-PROPYL)-PIPERAZIN-1-YL]-PROPYL}-3-NITRO-5-(GALACTOPYRANOSYL)-BETA-BENZAMIDE
組成式:C23 H37 N5 O9
SMILES:[O-][N+](=O)c3cc(OC1OC(C(O)C(O)C1O)CO)cc(C(=O)NCCCN2CCN(CCCN)CC2)c3
InChi:InChI=1S/C23H37N5O9/c24-3-1-5-26-7-9-27(10-8-26)6-2-4-25-22(33)15-11-16(28(34)35)13-17(12-15)36-23-21(32)20(31)19(30)18(14-29)37-23/h11-13,18-21,23,29-32H,1-10,14,24H2,(H,25,33)/t18-,19+,20+,21-,23-/m1/s1
定義日:2003-07-17
最終更新日:2011-06-04
識別子（ID）:N-{3-[4-(3-aminopropyl)piperazin-1-yl]propyl}-3-(beta-D-galactopyranosyloxy)-5-nitrobenzamide
NR9
NR9
表記:(5Z)-5-(quinolin-6-ylmethylidene)-2-[(thiophen-2-ylmethyl)amino]-1,3-thiazol-4(5H)-one
組成式:C18 H13 N3 O S2
SMILES:O=C1N=C(S/C1=Cc3cc2cccnc2cc3)NCc4sccc4
InChi:InChI=1S/C18H13N3OS2/c22-17-16(24-18(21-17)20-11-14-4-2-8-23-14)10-12-5-6-15-13(9-12)3-1-7-19-15/h1-10H,11H2,(H,20,21,22)/b16-10-
定義日:2010-07-02
最終更新日:2011-06-04
識別子（ID）:(5Z)-5-(quinolin-6-ylmethylidene)-2-[(thiophen-2-ylmethyl)amino]-1,3-thiazol-4(5H)-one
NRO
NRO
表記:3-[5-(2-nitropent-1-en-1-yl)furan-2-yl]benzoic acid
組成式:C16 H15 N O5
SMILES:[O-][N+](=O)/C(=Cc1oc(cc1)c2cccc(C(=O)O)c2)CCC
InChi:InChI=1S/C16H15NO5/c1-2-4-13(17(20)21)10-14-7-8-15(22-14)11-5-3-6-12(9-11)16(18)19/h3,5-10H,2,4H2,1H3,(H,18,19)/b13-10-
定義日:2008-03-17
最終更新日:2011-06-04
識別子（ID）:3-{5-[(1Z)-2-nitropent-1-en-1-yl]furan-2-yl}benzoic acid
164
164
表記:2-(3-CARBOXYPROPIONYL)-6-HYDROXY-CYCLOHEXA-2,4-DIENE CARBOXYLIC ACID
組成式:C11 H12 O6
SMILES:O=C(C1=CC=CC(O)C1C(=O)O)CCC(=O)O
InChi:InChI=1S/C11H12O6/c12-7(4-5-9(14)15)6-2-1-3-8(13)10(6)11(16)17/h1-3,8,10,13H,4-5H2,(H,14,15)(H,16,17)/t8-,10-/m1/s1
定義日:2003-11-19
最終更新日:2011-06-04
識別子（ID）:(1R,6R)-2-(3-carboxypropanoyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid
165
165
表記:N-(BENZYLSULFONYL)-3-CYCLOHEXYLALANYL-N-(2-AMINO-1,3-BENZOTHIAZOL-6-YL)PROLINAMIDE
組成式:C28 H35 N5 O4 S2
SMILES:O=S(=O)(NC(C(=O)N1CCCC1C(=O)Nc2ccc3nc(sc3c2)N)CC4CCCCC4)Cc5ccccc5
InChi:InChI=1S/C28H35N5O4S2/c29-28-31-22-14-13-21(17-25(22)38-28)30-26(34)24-12-7-15-33(24)27(35)23(16-19-8-3-1-4-9-19)32-39(36,37)18-20-10-5-2-6-11-20/h2,5-6,10-11,13-14,17,19,23-24,32H,1,3-4,7-9,12,15-16,18H2,(H2,29,31)(H,30,34)/t23-,24+/m1/s1
定義日:2004-02-17
最終更新日:2011-06-04
識別子（ID）:N-(benzylsulfonyl)-3-cyclohexyl-D-alanyl-N-(2-amino-1,3-benzothiazol-6-yl)-L-prolinamide
NS1
NS1
表記:15-trans-1,2-dihydroneurosporene
組成式:C40 H60
SMILES:CC(C)CCCC(C)=CCCC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)C
InChi:InChI=1S/C40H60/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-17,19,21-22,25-31,34H,13-14,18,20,23-24,32H2,1-10H3/b12-11+,25-15+,26-16+,31-17+,35-21+,36-22-,37-27+,38-28+,39-29+,40-30+
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:(6E,8E,10E,12E,14E,16E,18Z,20E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,26-undecaene
16H
16H
表記:N-[(1R,3R)-3-hydroxy-1-(hydroxymethyl)-3-phenylpropyl]hexadecanamide
組成式:C26 H45 N O3
SMILES:O=C(NC(CC(O)c1ccccc1)CO)CCCCCCCCCCCCCCC
InChi:InChI=1S/C26H45NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-26(30)27-24(22-28)21-25(29)23-18-15-14-16-19-23/h14-16,18-19,24-25,28-29H,2-13,17,20-22H2,1H3,(H,27,30)/t24-,25-/m1/s1
定義日:2009-04-22
最終更新日:2011-06-04
識別子（ID）:N-[(1R,3R)-3-hydroxy-1-(hydroxymethyl)-3-phenylpropyl]hexadecanamide
NS3
NS3
表記:(3S)-3-cyclopentyl-6-methyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide
組成式:C18 H28 N4 O4 S2
SMILES:O=S(=O)(c1c(cc2c(c1)S(=O)(=O)NC(N2)C3CCCC3)C)N4CCN(C)CC4
InChi:InChI=1S/C18H28N4O4S2/c1-13-11-15-17(27(23,24)20-18(19-15)14-5-3-4-6-14)12-16(13)28(25,26)22-9-7-21(2)8-10-22/h11-12,14,18-20H,3-10H2,1-2H3/t18-/m0/s1
定義日:2009-04-27
最終更新日:2011-06-04
識別子（ID）:(3S)-3-cyclopentyl-6-methyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide
NS5
NS5
表記:15-cis-1,2-dihydroneurosporene
組成式:C40 H60
SMILES:CC(C)CCCC(C)=CCCC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)C
InChi:InChI=1S/C40H60/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-17,19,21-22,25-31,34H,13-14,18,20,23-24,32H2,1-10H3/b12-11-,25-15+,26-16+,31-17+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:(6E,8E,10E,12E,14E,16Z,18E,20E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,26-undecaene
NS6
NS6
表記:(3R)-3-cyclopentyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2H-1,2-benzothiazine 1,1-dioxide
組成式:C18 H27 N3 O4 S2
SMILES:O=S(=O)(c1ccc2c(c1)S(=O)(=O)NC(C2)C3CCCC3)N4CCN(C)CC4
InChi:InChI=1S/C18H27N3O4S2/c1-20-8-10-21(11-9-20)27(24,25)16-7-6-15-12-17(14-4-2-3-5-14)19-26(22,23)18(15)13-16/h6-7,13-14,17,19H,2-5,8-12H2,1H3/t17-/m1/s1
定義日:2009-04-27
最終更新日:2011-06-04
識別子（ID）:(3R)-3-cyclopentyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2H-1,2-benzothiazine 1,1-dioxide
NS7
NS7
表記:(3R)-3-cyclopentyl-6-methyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2H-1,2-benzothiazine 1,1-dioxide
組成式:C19 H29 N3 O4 S2
SMILES:O=S(=O)(c1c(cc2c(c1)S(=O)(=O)NC(C2)C3CCCC3)C)N4CCN(C)CC4
InChi:InChI=1S/C19H29N3O4S2/c1-14-11-16-12-17(15-5-3-4-6-15)20-27(23,24)19(16)13-18(14)28(25,26)22-9-7-21(2)8-10-22/h11,13,15,17,20H,3-10,12H2,1-2H3/t17-/m1/s1
定義日:2009-04-27
最終更新日:2011-06-04
識別子（ID）:(3R)-3-cyclopentyl-6-methyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2H-1,2-benzothiazine 1,1-dioxide
NSA
NSA
表記:2,2-DICHLORO-N-PHENYL-ACETAMIDE
組成式:C8 H7 Cl2 N O
SMILES:O=C(Nc1ccccc1)C(Cl)Cl
InChi:InChI=1S/C8H7Cl2NO/c9-7(10)8(12)11-6-4-2-1-3-5-6/h1-5,7H,(H,11,12)
定義日:1999-12-13
最終更新日:2011-06-04
識別子（ID）:2,2-dichloro-N-phenylacetamide
NSD
NSD
表記:N-(3-aminopropyl)propane-1,3-diamine
組成式:C6 H17 N3
SMILES:NCCCNCCCN
InChi:InChI=1S/C6H17N3/c7-3-1-5-9-6-2-4-8/h9H,1-8H2
定義日:2010-05-28
最終更新日:2011-06-04
識別子（ID）:N-(3-aminopropyl)propane-1,3-diamine
16U
16U
表記:N-(3-chlorobenzyl)-1-(4-methylpentanoyl)-L-prolinamide
組成式:C18 H25 Cl N2 O2
SMILES:O=C(NCc1cccc(Cl)c1)C2N(C(=O)CCC(C)C)CCC2
InChi:InChI=1S/C18H25ClN2O2/c1-13(2)8-9-17(22)21-10-4-7-16(21)18(23)20-12-14-5-3-6-15(19)11-14/h3,5-6,11,13,16H,4,7-10,12H2,1-2H3,(H,20,23)/t16-/m0/s1
定義日:2008-07-16
最終更新日:2011-06-04
識別子（ID）:N-(3-chlorobenzyl)-1-(4-methylpentanoyl)-L-prolinamide
NSI
NSI
表記:3-(4-METHOXYPHENYL)-N-(PHENYLSULFONYL)-1-[3-(TRIFLUOROMETHYL)BENZYL]-1H-INDOLE-2-CARBOXAMIDE
組成式:C30 H23 F3 N2 O4 S
SMILES:O=S(=O)(c1ccccc1)NC(=O)c3c(c2ccccc2n3Cc4cccc(c4)C(F)(F)F)c5ccc(OC)cc5
InChi:InChI=1S/C30H23F3N2O4S/c1-39-23-16-14-21(15-17-23)27-25-12-5-6-13-26(25)35(19-20-8-7-9-22(18-20)30(31,32)33)28(27)29(36)34-40(37,38)24-10-3-2-4-11-24/h2-18H,19H2,1H3,(H,34,36)
定義日:2006-06-28
最終更新日:2011-06-04
識別子（ID）:3-(4-methoxyphenyl)-N-(phenylsulfonyl)-1-[3-(trifluoromethyl)benzyl]-1H-indole-2-carboxamide
170
170
表記:(2-[6-CHLORO-3-{[2,2-DIFLUORO-2-(1-OXIDOPYRIDIN-2-YL)ETHYL]AMINO}-2-OXOPYRAZIN-1(2H)-YL]-N-[5-CHLORO-2-(1H-TETRAZOL-1-YL)BENZYL]ACETAMIDE
組成式:C21 H17 Cl2 F2 N9 O3
SMILES:[O-][n+]1ccccc1C(F)(F)CNC2=NC=C(Cl)N(C2=O)CC(=O)NCc3cc(Cl)ccc3n4nnnc4
InChi:InChI=1S/C21H17Cl2F2N9O3/c22-14-4-5-15(33-12-29-30-31-33)13(7-14)8-26-18(35)10-32-17(23)9-27-19(20(32)36)28-11-21(24,25)16-3-1-2-6-34(16)37/h1-7,9,12H,8,10-11H2,(H,26,35)(H,27,28)
定義日:2004-03-19
最終更新日:2011-06-04
識別子（ID）:2-[6-chloro-3-{[2,2-difluoro-2-(1-oxidopyridin-2-yl)ethyl]amino}-2-oxopyrazin-1(2H)-yl]-N-[5-chloro-2-(1H-tetrazol-1-yl)benzyl]acetamide
171
171
表記:2-PHENYLAMINO-ETHANESULFONIC ACID
組成式:C8 H11 N O3 S
SMILES:O=S(=O)(O)CCNc1ccccc1
InChi:InChI=1S/C8H11NO3S/c10-13(11,12)7-6-9-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,10,11,12)
定義日:2004-04-05
最終更新日:2011-06-04
識別子（ID）:2-(phenylamino)ethanesulfonic acid
172
172
表記:2-AMINO-5-HYDROXY-BENZIMIDAZOLE
組成式:C7 H7 N3 O
SMILES:Oc2ccc1c(nc(n1)N)c2
InChi:InChI=1S/C7H7N3O/c8-7-9-5-2-1-4(11)3-6(5)10-7/h1-3,11H,(H3,8,9,10)
定義日:2000-09-26
最終更新日:2011-06-04
識別子（ID）:2-amino-1H-benzimidazol-5-ol
174
174
表記:4-CHLORO-BENZOIC ACID
組成式:C7 H5 Cl O2
SMILES:O=C(O)c1ccc(Cl)cc1
InChi:InChI=1S/C7H5ClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)
定義日:2004-05-07
最終更新日:2011-06-04
識別子（ID）:4-chlorobenzoic acid
176
176
表記:1-(2-AMINO-3,3-DIPHENYL-PROPIONYL)-PYRROLIDINE-3-CARBOXYLIC ACID 2,5-DICHLORO-BENZYLAMIDE
組成式:C27 H27 Cl2 N3 O2
SMILES:O=C(NCc1cc(Cl)ccc1Cl)C4N(C(=O)C(N)C(c2ccccc2)c3ccccc3)CCC4
InChi:InChI=1S/C27H27Cl2N3O2/c28-21-13-14-22(29)20(16-21)17-31-26(33)23-12-7-15-32(23)27(34)25(30)24(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-11,13-14,16,23-25H,7,12,15,17,30H2,(H,31,33)/t23-,25+/m0/s1
定義日:2004-05-25
最終更新日:2011-06-04
識別子（ID）:beta-phenyl-D-phenylalanyl-N-(2,5-dichlorobenzyl)-L-prolinamide
NST
NST
表記:3-{[(3-NITROANILINE]SULFONYL}THIOPHENE-2-CARBOXYLIC ACID
組成式:C11 H8 N2 O6 S2
SMILES:O=C(O)c1sccc1S(=O)(=O)Nc2cccc([N+]([O-])=O)c2
InChi:InChI=1S/C11H8N2O6S2/c14-11(15)10-9(4-5-20-10)21(18,19)12-7-2-1-3-8(6-7)13(16)17/h1-6,12H,(H,14,15)
定義日:2004-09-27
最終更新日:2011-06-04
識別子（ID）:3-[(3-nitrophenyl)sulfamoyl]thiophene-2-carboxylic acid
179
179
表記:N-[(naphthalen-2-ylamino)(oxo)acetyl]-beta-D-glucopyranosylamine
組成式:C18 H20 N2 O7
SMILES:O=C(NC1OC(C(O)C(O)C1O)CO)C(=O)Nc3cc2ccccc2cc3
InChi:InChI=1S/C18H20N2O7/c21-8-12-13(22)14(23)15(24)18(27-12)20-17(26)16(25)19-11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12-15,18,21-24H,8H2,(H,19,25)(H,20,26)/t12-,13-,14+,15-,18-/m1/s1
定義日:2008-04-22
最終更新日:2011-06-04
識別子（ID）:N-[(naphthalen-2-ylamino)(oxo)acetyl]-beta-D-glucopyranosylamine

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