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C6C
C6C
表記:S-CYCLOHEXYL THIOCYSTEINE
組成式:C9 H17 N O2 S2
SMILES:O=C(O)C(N)CSSC1CCCCC1
InChi:InChI=1S/C9H17NO2S2/c10-8(9(11)12)6-13-14-7-4-2-1-3-5-7/h7-8H,1-6,10H2,(H,11,12)/t8-/m0/s1
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:3-(cyclohexyldisulfanyl)-L-alanine
QIX
QIX
表記:N~2~-[(2R)-4-(HYDROXYAMINO)-2-(2-NAPHTHYLMETHYL)-4-OXOBUTANOYL]-L-ARGINYLGLYCYLGLYCINAMIDE
組成式:C25 H34 N8 O6
SMILES:O=C(N)CNC(=O)CNC(=O)C(NC(=O)C(CC(=O)NO)Cc2ccc1c(cccc1)c2)CCCNC(=[N@H])N
InChi:InChI=1S/C25H34N8O6/c26-20(34)13-30-22(36)14-31-24(38)19(6-3-9-29-25(27)28)32-23(37)18(12-21(35)33-39)11-15-7-8-16-4-1-2-5-17(16)10-15/h1-2,4-5,7-8,10,18-19,39H,3,6,9,11-14H2,(H2,26,34)(H,30,36)(H,31,38)(H,32,37)(H,33,35)(H4,27,28,29)/t18-,19+/m1/s1
定義日:2007-07-12
最終更新日:2011-06-04
識別子（ID）:N~2~-[(2R)-4-(hydroxyamino)-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]-L-arginylglycylglycinamide
C6L
C6L
表記:N-hexanoyl-L-homoserine
組成式:C10 H19 N O4
SMILES:O=C(O)C(NC(=O)CCCCC)CCO
InChi:InChI=1S/C10H19NO4/c1-2-3-4-5-9(13)11-8(6-7-12)10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)/t8-/m0/s1
定義日:2008-06-18
最終更新日:2011-06-04
識別子（ID）:N-hexanoyl-L-homoserine
QJ9
QJ9
表記:1-{(3S)-1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]piperidin-3-yl}-3-ethyl-1,3-dihydro-2H-benzimidazol-2-one
組成式:C26 H25 N5 O2
SMILES:O=C2N(c1ccccc1N2C6CCCN(c3nccc(n3)c5oc4ccccc4c5)C6)CC
InChi:InChI=1S/C26H25N5O2/c1-2-30-21-10-4-5-11-22(21)31(26(30)32)19-9-7-15-29(17-19)25-27-14-13-20(28-25)24-16-18-8-3-6-12-23(18)33-24/h3-6,8,10-14,16,19H,2,7,9,15,17H2,1H3/t19-/m0/s1
定義日:2011-02-01
最終更新日:2011-06-04
識別子（ID）:1-{(3S)-1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]piperidin-3-yl}-3-ethyl-1,3-dihydro-2H-benzimidazol-2-one
C7C
C7C
表記:5-[(4-chlorophenyl)sulfanyl]-1,2,3-thiadiazole-4-carboxylate
組成式:C9 H4 Cl N2 O2 S2
SMILES:O=C([O-])c2nnsc2Sc1ccc(Cl)cc1
InChi:InChI=1S/C9H5ClN2O2S2/c10-5-1-3-6(4-2-5)15-9-7(8(13)14)11-12-16-9/h1-4H,(H,13,14)/p-1
定義日:2008-10-10
最終更新日:2011-06-04
識別子（ID）:5-[(4-chlorophenyl)sulfanyl]-1,2,3-thiadiazole-4-carboxylate
QJZ
QJZ
表記:N-{6-[2-(methylsulfanyl)pyrimidin-4-yl]-1,3-benzothiazol-2-yl}acetamide
組成式:C14 H12 N4 O S2
SMILES:O=C(Nc1nc2ccc(cc2s1)c3nc(SC)ncc3)C
InChi:InChI=1S/C14H12N4OS2/c1-8(19)16-14-18-11-4-3-9(7-12(11)21-14)10-5-6-15-13(17-10)20-2/h3-7H,1-2H3,(H,16,18,19)
定義日:2011-02-15
最終更新日:2011-06-04
識別子（ID）:N-{6-[2-(methylsulfanyl)pyrimidin-4-yl]-1,3-benzothiazol-2-yl}acetamide
QK5
QK5
表記:(3-{(3R)-1-[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl}-2-methyl-1H-pyrrolo[2,3-b]pyridin-1-yl)acetonitrile
組成式:C27 H24 N6 S
SMILES:N#CCn2c1ncccc1c(c2C)C6CCCN(c3nccc(n3)c5sc4ccccc4c5)C6
InChi:InChI=1S/C27H24N6S/c1-18-25(21-8-4-12-29-26(21)33(18)15-11-28)20-7-5-14-32(17-20)27-30-13-10-22(31-27)24-16-19-6-2-3-9-23(19)34-24/h2-4,6,8-10,12-13,16,20H,5,7,14-15,17H2,1H3/t20-/m0/s1
定義日:2011-02-01
最終更新日:2011-06-04
識別子（ID）:(3-{(3R)-1-[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl}-2-methyl-1H-pyrrolo[2,3-b]pyridin-1-yl)acetonitrile
C80
C80
表記:(2S,4S,5R,7R)-4-AMINO-8-(BUTYLAMINO)-5-HYDROXY-2,7-DIMETHYL-8-OXOOCTYL 1-BENZYL-1H-INDOLE-3-CARBOXYLATE
組成式:C30 H41 N3 O4
SMILES:O=C(NCCCC)C(C)CC(O)C(N)CC(C)COC(=O)c2c1ccccc1n(c2)Cc3ccccc3
InChi:InChI=1S/C30H41N3O4/c1-4-5-15-32-29(35)22(3)17-28(34)26(31)16-21(2)20-37-30(36)25-19-33(18-23-11-7-6-8-12-23)27-14-10-9-13-24(25)27/h6-14,19,21-22,26,28,34H,4-5,15-18,20,31H2,1-3H3,(H,32,35)/t21-,22+,26-,28+/m0/s1
定義日:2007-05-21
最終更新日:2011-06-04
識別子（ID）:(2S,4S,5R,7R)-4-amino-8-(butylamino)-5-hydroxy-2,7-dimethyl-8-oxooctyl 1-benzyl-1H-indole-3-carboxylate
C85
C85
表記:4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]FURAN-2-YL}BENZENESULFONAMIDE
組成式:C14 H11 N3 O4 S2
SMILES:O=C1C(SC(=[N@H])N1)=Cc3oc(c2ccc(cc2)S(=O)(=O)N)cc3
InChi:InChI=1S/C14H11N3O4S2/c15-14-17-13(18)12(22-14)7-9-3-6-11(21-9)8-1-4-10(5-2-8)23(16,19)20/h1-7H,(H2,15,17,18)(H2,16,19,20)/b12-7-
定義日:2007-04-27
最終更新日:2011-06-04
識別子（ID）:4-(5-{(Z)-[(2E)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl}furan-2-yl)benzenesulfonamide
QKV
QKV
表記:(6-bromo-1'H,4H-spiro[1,3-benzodioxine-2,4'-piperidin]-1'-yl)methanol
組成式:C13 H16 Br N O3
SMILES:Brc2ccc1OC3(OCc1c2)CCN(CO)CC3
InChi:InChI=1S/C13H16BrNO3/c14-11-1-2-12-10(7-11)8-17-13(18-12)3-5-15(9-16)6-4-13/h1-2,7,16H,3-6,8-9H2
定義日:2011-02-02
最終更新日:2011-06-04
識別子（ID）:(6-bromo-1'H,4H-spiro[1,3-benzodioxine-2,4'-piperidin]-1'-yl)methanol
C8C
C8C
表記:2-amino-6-[2-(1H-indol-6-yl)ethyl]pyrimidin-4(3H)-one
組成式:C14 H14 N4 O
SMILES:O=C1C=C(N=C(N)N1)CCc2ccc3c(c2)ncc3
InChi:InChI=1S/C14H14N4O/c15-14-17-11(8-13(19)18-14)4-2-9-1-3-10-5-6-16-12(10)7-9/h1,3,5-8,16H,2,4H2,(H3,15,17,18,19)
定義日:2007-08-30
最終更新日:2011-06-04
識別子（ID）:2-amino-6-[2-(1H-indol-6-yl)ethyl]pyrimidin-4(3H)-one
C8D
C8D
表記:N-[(CYCLOPENTYLOXY)CARBONYL]-3-METHYL-L-VALYL-(4R)-N-{(1R)-3-HYDROXY-1-[HYDROXY(OXIDO)BORANYL]PROPYL}-4-(ISOQUINOLIN-1-YLOXY)-L-PROLINAMIDE
組成式:C29 H40 B N4 O8
SMILES:O=C(N3C(C(=O)NC(B([O-])O)CCO)CC(Oc1nccc2c1cccc2)C3)C(NC(=O)OC4CCCC4)C(C)(C)C
InChi:InChI=1S/C29H40BN4O8/c1-29(2,3)24(33-28(38)42-19-9-5-6-10-19)27(37)34-17-20(16-22(34)25(36)32-23(13-15-35)30(39)40)41-26-21-11-7-4-8-18(21)12-14-31-26/h4,7-8,11-12,14,19-20,22-24,35,39H,5-6,9-10,13,15-17H2,1-3H3,(H,32,36)(H,33,38)/q-1/t20-,22+,23+,24-/m1/s1
定義日:2010-04-23
最終更新日:2011-06-04
識別子（ID）:N-[(cyclopentyloxy)carbonyl]-3-methyl-L-valyl-(4R)-N-{(1R)-3-hydroxy-1-[hydroxy(oxido)boranyl]propyl}-4-(isoquinolin-1-yloxy)-L-prolinamide
C94
C94
表記:4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]FURAN-2-YL}-2-(TRIFLUOROMETHYL)BENZENESULFONAMIDE
組成式:C15 H10 F3 N3 O4 S2
SMILES:O=C1C(SC(=[N@H])N1)=Cc3oc(c2ccc(c(c2)C(F)(F)F)S(=O)(=O)N)cc3
InChi:InChI=1S/C15H10F3N3O4S2/c16-15(17,18)9-5-7(1-4-12(9)27(20,23)24)10-3-2-8(25-10)6-11-13(22)21-14(19)26-11/h1-6H,(H2,19,21,22)(H2,20,23,24)/b11-6-
定義日:2007-04-30
最終更新日:2011-06-04
識別子（ID）:4-(5-{(Z)-[(2E)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl}furan-2-yl)-2-(trifluoromethyl)benzenesulfonamide
C95
C95
表記:4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]FURAN-2-YL}BENZOIC ACID
組成式:C15 H10 N2 O4 S
SMILES:O=C1C(SC(=[N@H])N1)=Cc3oc(c2ccc(C(=O)O)cc2)cc3
InChi:InChI=1S/C15H10N2O4S/c16-15-17-13(18)12(22-15)7-10-5-6-11(21-10)8-1-3-9(4-2-8)14(19)20/h1-7H,(H,19,20)(H2,16,17,18)/b12-7-
定義日:2007-04-27
最終更新日:2011-06-04
識別子（ID）:4-(5-{(Z)-[(2E)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl}furan-2-yl)benzoic acid
C9A
C9A
表記:4-chlorobenzyl 6-fluoro-7-(4-methylpiperazin-1-yl)-1-[4-(methylsulfonyl)benzyl]-4-oxo-1,4-dihydroquinoline-3-carboxylate
組成式:C30 H29 Cl F N3 O5 S
SMILES:O=S(=O)(c1ccc(cc1)CN4c2cc(c(F)cc2C(=O)C(C(=O)OCc3ccc(Cl)cc3)=C4)N5CCN(C)CC5)C
InChi:InChI=1S/C30H29ClFN3O5S/c1-33-11-13-34(14-12-33)28-16-27-24(15-26(28)32)29(36)25(30(37)40-19-21-3-7-22(31)8-4-21)18-35(27)17-20-5-9-23(10-6-20)41(2,38)39/h3-10,15-16,18H,11-14,17,19H2,1-2H3
定義日:2010-11-04
最終更新日:2011-06-04
識別子（ID）:4-chlorobenzyl 6-fluoro-7-(4-methylpiperazin-1-yl)-1-[4-(methylsulfonyl)benzyl]-4-oxo-1,4-dihydroquinoline-3-carboxylate
3HT
3HT
表記:5-[1-(4-methoxyphenyl)-1H-benzimidazol-6-yl]-1,3,4-oxadiazole-2(3H)-thione
組成式:C16 H12 N4 O2 S
SMILES:S=C1OC(=NN1)c4cc2c(ncn2c3ccc(OC)cc3)cc4
InChi:InChI=1S/C16H12N4O2S/c1-21-12-5-3-11(4-6-12)20-9-17-13-7-2-10(8-14(13)20)15-18-19-16(23)22-15/h2-9H,1H3,(H,19,23)
定義日:2008-11-19
最終更新日:2011-06-04
識別子（ID）:5-[1-(4-methoxyphenyl)-1H-benzimidazol-6-yl]-1,3,4-oxadiazole-2(3H)-thione
QMS
QMS
表記:N-(QUINOLIN-8-YL)METHANESULFONAMIDE
組成式:C10 H10 N2 O2 S
SMILES:O=S(=O)(Nc1cccc2cccnc12)C
InChi:InChI=1S/C10H10N2O2S/c1-15(13,14)12-9-6-2-4-8-5-3-7-11-10(8)9/h2-7,12H,1H3
定義日:2005-10-24
最終更新日:2011-06-04
識別子（ID）:N-quinolin-8-ylmethanesulfonamide
3IB
3IB
表記:3-INDOLEBUTYRIC ACID
組成式:C12 H13 N O2
SMILES:O=C(O)CCCc2c1ccccc1nc2
InChi:InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:4-(1H-indol-3-yl)butanoic acid
3ID
3ID
表記:3H-INDOLE-5,6-DIOL
組成式:C8 H7 N O2
SMILES:Oc1cc2c(cc1O)ncc2
InChi:InChI=1S/C8H7NO2/c10-7-3-5-1-2-9-6(5)4-8(7)11/h1-4,9-11H
定義日:2000-07-13
最終更新日:2011-06-04
識別子（ID）:1H-indole-5,6-diol
3II
3II
表記:N-[2-(2,4-dichlorophenyl)ethyl]-2-{8-[(2,4-dimethoxyphenyl)carbonyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]dec-3-yl}acetamide
組成式:C32 H34 Cl2 N4 O5
SMILES:Clc1ccc(c(Cl)c1)CCNC(=O)CN3C(=O)C5(N(c2ccccc2)C3)CCN(C(=O)c4ccc(OC)cc4OC)CC5
InChi:InChI=1S/C32H34Cl2N4O5/c1-42-25-10-11-26(28(19-25)43-2)30(40)36-16-13-32(14-17-36)31(41)37(21-38(32)24-6-4-3-5-7-24)20-29(39)35-15-12-22-8-9-23(33)18-27(22)34/h3-11,18-19H,12-17,20-21H2,1-2H3,(H,35,39)
定義日:2009-08-04
最終更新日:2011-06-04
識別子（ID）:N-[2-(2,4-dichlorophenyl)ethyl]-2-{8-[(2,4-dimethoxyphenyl)carbonyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]dec-3-yl}acetamide
QN1
QN1
表記:4,4'-[(3S,4S)-pyrrolidine-3,4-diylbis({[4-(trifluoromethyl)benzyl]imino}sulfonyl)]dibenzamide
組成式:C34 H31 F6 N5 O6 S2
SMILES:O=S(=O)(N(C3C(N(Cc1ccc(cc1)C(F)(F)F)S(=O)(=O)c2ccc(C(=O)N)cc2)CNC3)Cc4ccc(cc4)C(F)(F)F)c5ccc(C(=O)N)cc5
InChi:InChI=1S/C34H31F6N5O6S2/c35-33(36,37)25-9-1-21(2-10-25)19-44(52(48,49)27-13-5-23(6-14-27)31(41)46)29-17-43-18-30(29)45(20-22-3-11-26(12-4-22)34(38,39)40)53(50,51)28-15-7-24(8-16-28)32(42)47/h1-16,29-30,43H,17-20H2,(H2,41,46)(H2,42,47)/t29-,30-/m0/s1
定義日:2007-08-03
最終更新日:2011-06-04
識別子（ID）:4,4'-[(3S,4S)-pyrrolidine-3,4-diylbis{[4-(trifluoromethyl)benzyl]sulfamoyl}]dibenzamide
QN2
QN2
表記:N,N'-(3S,4S)-pyrrolidine-3,4-diylbis[N-(4-iodobenzyl)benzenesulfonamide]
組成式:C30 H29 I2 N3 O4 S2
SMILES:O=S(=O)(N(C3C(N(Cc1ccc(I)cc1)S(=O)(=O)c2ccccc2)CNC3)Cc4ccc(I)cc4)c5ccccc5
InChi:InChI=1S/C30H29I2N3O4S2/c31-25-15-11-23(12-16-25)21-34(40(36,37)27-7-3-1-4-8-27)29-19-33-20-30(29)35(22-24-13-17-26(32)18-14-24)41(38,39)28-9-5-2-6-10-28/h1-18,29-30,33H,19-22H2/t29-,30-/m0/s1
定義日:2007-08-03
最終更新日:2011-06-04
識別子（ID）:N,N'-(3S,4S)-pyrrolidine-3,4-diylbis[N-(4-iodobenzyl)benzenesulfonamide]
QN3
QN3
表記:N,N'-(3S,4S)-pyrrolidine-3,4-diylbis(N-benzyl-2-chlorobenzenesulfonamide)
組成式:C30 H29 Cl2 N3 O4 S2
SMILES:O=S(=O)(N(C3C(N(Cc1ccccc1)S(=O)(=O)c2ccccc2Cl)CNC3)Cc4ccccc4)c5ccccc5Cl
InChi:InChI=1S/C30H29Cl2N3O4S2/c31-25-15-7-9-17-29(25)40(36,37)34(21-23-11-3-1-4-12-23)27-19-33-20-28(27)35(22-24-13-5-2-6-14-24)41(38,39)30-18-10-8-16-26(30)32/h1-18,27-28,33H,19-22H2/t27-,28-/m0/s1
定義日:2007-08-03
最終更新日:2011-06-04
識別子（ID）:N,N'-(3S,4S)-pyrrolidine-3,4-diylbis(N-benzyl-2-chlorobenzenesulfonamide)
3IO
3IO
表記:3-(1H-INDOL-3-YL)-2-OXOPROPANOIC ACID
組成式:C11 H9 N O3
SMILES:O=C(O)C(=O)Cc2c1ccccc1nc2
InChi:InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15)
定義日:2006-03-06
最終更新日:2011-06-04
識別子（ID）:3-(1H-indol-3-yl)-2-oxopropanoic acid
3IP
3IP
表記:3-(BENZYLOXY)PYRIDIN-2-AMINE
組成式:C12 H12 N2 O
SMILES:O(c1cccnc1N)Cc2ccccc2
InChi:InChI=1S/C12H12N2O/c13-12-11(7-4-8-14-12)15-9-10-5-2-1-3-6-10/h1-8H,9H2,(H2,13,14)
定義日:2004-09-02
最終更新日:2011-06-04
識別子（ID）:3-(benzyloxy)pyridin-2-amine

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