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91U

91U
Name:	N-acetyl-3-cyclohexyl-D-alanyl-N-(3-chlorobenzyl)-L-prolinamide
Formula:	C23 H32 Cl N3 O3
SMILES:	O=C(NCc1cccc(Cl)c1)C3N(C(=O)C(NC(=O)C)CC2CCCCC2)CCC3
InChi:	InChI=1S/C23H32ClN3O3/c1-16(28)26-20(14-17-7-3-2-4-8-17)23(30)27-12-6-11-21(27)22(29)25-15-18-9-5-10-19(24)13-18/h5,9-10,13,17,20-21H,2-4,6-8,11-12,14-15H2,1H3,(H,25,29)(H,26,28)/t20-,21+/m1/s1
Definition date:	2008-11-06
Last modified:	2011-06-04
Identifier:	N-acetyl-3-cyclohexyl-D-alanyl-N-(3-chlorobenzyl)-L-prolinamide

922

922
Name:	(5R,6S,8S)-8-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL)-6-HYDROXY-5-ISOPROPYL-3-OXO-1-PHENYL-2,7-DIOXA-4-AZA-6-PHOSPHANONAN-9-OIC ACID 6-OXIDE
Formula:	C21 H27 N4 O7 P
SMILES:	O=C(OCc1ccccc1)NC(C(C)C)P(=O)(O)OC(c2cc(NC(=[N@H])N)ccc2)C(=O)O
InChi:	InChI=1S/C21H27N4O7P/c1-13(2)18(25-21(28)31-12-14-7-4-3-5-8-14)33(29,30)32-17(19(26)27)15-9-6-10-16(11-15)24-20(22)23/h3-11,13,17-18H,12H2,1-2H3,(H,25,28)(H,26,27)(H,29,30)(H4,22,23,24)/t17-,18+/m0/s1
Definition date:	2007-04-20
Last modified:	2011-06-04
Identifier:	(5R,6S,8S)-8-(3-carbamimidamidophenyl)-6-hydroxy-5-(1-methylethyl)-3-oxo-1-phenyl-2,7-dioxa-4-aza-6-phosphanonan-9-oic acid 6-oxide

928

928
Name:	5-amino-1-(4-chlorophenyl)-1H-pyrazole-4-carbonitrile
Formula:	C10 H7 Cl N4
SMILES:	Clc2ccc(n1ncc(C#N)c1N)cc2
InChi:	InChI=1S/C10H7ClN4/c11-8-1-3-9(4-2-8)15-10(13)7(5-12)6-14-15/h1-4,6H,13H2
Definition date:	2008-09-18
Last modified:	2011-06-04
Identifier:	5-amino-1-(4-chlorophenyl)-1H-pyrazole-4-carbonitrile

92G

92G
Name:	4-(2-amino-1,3-thiazol-4-yl)phenol
Formula:	C9 H8 N2 O S
SMILES:	n2c(c1ccc(O)cc1)csc2N
InChi:	InChI=1S/C9H8N2OS/c10-9-11-8(5-13-9)6-1-3-7(12)4-2-6/h1-5,12H,(H2,10,11)
Definition date:	2009-01-20
Last modified:	2011-06-04
Identifier:	4-(2-amino-1,3-thiazol-4-yl)phenol

930

930
Name:	6-CHLORO-N-((3S)-2-OXO-1-{4-[(2S)-2-PYRROLIDINYL]PHENYL}-3-PYRROLIDINYL)-2-NAPHTHALENESULFONAMIDE
Formula:	C24 H23 Cl F N3 O3 S
SMILES:	Fc1cc(ccc1N2CC[CH](N[S](=O)(=O)c3ccc4cc(Cl)ccc4c3)C2=O)[CH]5CCCN5
InChi:	InChI=1S/C24H23ClFN3O3S/c25-18-6-3-16-13-19(7-4-15(16)12-18)33(31,32)28-22-9-11-29(24(22)30)23-8-5-17(14-20(23)26)21-2-1-10-27-21/h3-8,12-14,21-22,27-28H,1-2,9-11H2/t21-,22-/m0/s1
Definition date:	2011-02-02
Last modified:	2011-06-04
Identifier:	6-chloro-N-[(3S)-1-[2-fluoro-4-[(2S)-pyrrolidin-2-yl]phenyl]-2-oxo-pyrrolidin-3-yl]naphthalene-2-sulfonamide

931

931
Name:	6-CHLORO-N-((3S)-2-OXO-1-{4-[(2R)-2--PYRROLIDINYL] PHENYL}-3-PYRROLIDINYL)-2-NAPHTHALENESULFONAMIDE
Formula:	C24 H23 Cl F N3 O3 S
SMILES:	Fc1cc(ccc1N2CC[CH](N[S](=O)(=O)c3ccc4cc(Cl)ccc4c3)C2=O)[CH]5CCCN5
InChi:	InChI=1S/C24H23ClFN3O3S/c25-18-6-3-16-13-19(7-4-15(16)12-18)33(31,32)28-22-9-11-29(24(22)30)23-8-5-17(14-20(23)26)21-2-1-10-27-21/h3-8,12-14,21-22,27-28H,1-2,9-11H2/t21-,22+/m1/s1
Definition date:	2011-02-02
Last modified:	2011-06-04
Identifier:	6-chloro-N-[(3S)-1-[2-fluoro-4-[(2R)-pyrrolidin-2-yl]phenyl]-2-oxo-pyrrolidin-3-yl]naphthalene-2-sulfonamide

951

951
Name:	2-[(2E)-2-{[5-(2-chlorophenyl)furan-2-yl]methylidene}hydrazino]benzoic acid
Formula:	C18 H13 Cl N2 O3
SMILES:	OC(=O)c1ccccc1NN=Cc2oc(cc2)c3ccccc3Cl
InChi:	InChI=1S/C18H13ClN2O3/c19-15-7-3-1-5-13(15)17-10-9-12(24-17)11-20-21-16-8-4-2-6-14(16)18(22)23/h1-11,21H,(H,22,23)/b20-11+
Definition date:	2009-12-03
Last modified:	2011-06-04
Identifier:	2-[(2E)-2-[[5-(2-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]benzoic acid

957

957
Name:	N-[(1S,2R)-1-(3,5-difluorobenzyl)-3-({1-[4-(2,2-dimethylpropyl)thiophen-2-yl]cyclopropyl}amino)-2-hydroxypropyl]acetamide
Formula:	C24 H32 F2 N2 O2 S
SMILES:	Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)CNC3(c2scc(c2)CC(C)(C)C)CC3
InChi:	InChI=1S/C24H32F2N2O2S/c1-15(29)28-20(9-16-7-18(25)11-19(26)8-16)21(30)13-27-24(5-6-24)22-10-17(14-31-22)12-23(2,3)4/h7-8,10-11,14,20-21,27,30H,5-6,9,12-13H2,1-4H3,(H,28,29)/t20-,21+/m0/s1
Definition date:	2010-07-16
Last modified:	2011-06-04
Identifier:	N-[(2S,3R)-1-(3,5-difluorophenyl)-4-({1-[4-(2,2-dimethylpropyl)thiophen-2-yl]cyclopropyl}amino)-3-hydroxybutan-2-yl]acetamide

959

959
Name:	benzyl (2-oxopropyl)carbamate
Formula:	C11 H13 N O3
SMILES:	O=C(C)CNC(=O)OCc1ccccc1
InChi:	InChI=1S/C11H13NO3/c1-9(13)7-12-11(14)15-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,12,14)
Definition date:	2008-05-19
Last modified:	2011-06-04
Identifier:	benzyl (2-oxopropyl)carbamate

CQP

CQP
Name:	(4R,2S)-5'-(4-(4-CHLOROBENZYLOXY)PYRROLIDIN-2-YLMETHANESULFONYL)ISOQUINOLINE
Formula:	C21 H22 Cl N3 O3 S
SMILES:	O=S(=O)(c2c1ccncc1ccc2)NCC4NCC(OCc3ccc(Cl)cc3)C4
InChi:	InChI=1S/C21H22ClN3O3S/c22-17-6-4-15(5-7-17)14-28-19-10-18(24-13-19)12-25-29(26,27)21-3-1-2-16-11-23-9-8-20(16)21/h1-9,11,18-19,24-25H,10,12-14H2/t18-,19+/m0/s1
Definition date:	2005-09-12
Last modified:	2011-06-04
Identifier:	N-({(2S,4R)-4-[(4-chlorobenzyl)oxy]pyrrolidin-2-yl}methyl)isoquinoline-5-sulfonamide

CRH

CRH
Name:	1,2-HYDRO-1-OXY-3,4-HYDRO-3-(1-METHOXY-2-OXY-3,4-DIHYDROXYPENTYL)-8,9-DIHYROXY-7-METHYLANTHRACENE
Formula:	C21 H24 O7
SMILES:	O=C(C(O)C(O)C)C(OC)C3CC(=O)c2c(cc1ccc(c(O)c1c2O)C)C3
InChi:	InChI=1S/C21H24O7/c1-9-4-5-11-6-12-7-13(21(28-3)20(27)18(25)10(2)22)8-14(23)15(12)19(26)16(11)17(9)24/h4-6,10,13,18,21-22,24-26H,7-8H2,1-3H3/t10-,13-,18+,21+/m1/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	(1S)-5-deoxy-1-C-[(2R)-5,10-dihydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]-1-O-methyl-D-xylulose

CRV

CRV
Name:	N-[1-(AMINOMETHYL)CYCLOPROPYL]-3-(BENZYLSULFONYL)-N~2~-[(1S)-2,2,2-TRIFLUORO-1-(4-HYDROXYPHENYL)ETHYL]-L-ALANINAMIDE
Formula:	C22 H26 F3 N3 O4 S
SMILES:	O=C(NC1(CN)CC1)C(NC(c2ccc(O)cc2)C(F)(F)F)CS(=O)(=O)Cc3ccccc3
InChi:	InChI=1S/C22H26F3N3O4S/c23-22(24,25)19(16-6-8-17(29)9-7-16)27-18(20(30)28-21(14-26)10-11-21)13-33(31,32)12-15-4-2-1-3-5-15/h1-9,18-19,27,29H,10-14,26H2,(H,28,30)/t18-,19-/m0/s1
Definition date:	2006-02-08
Last modified:	2011-06-04
Identifier:	N-[1-(aminomethyl)cyclopropyl]-3-(benzylsulfonyl)-N~2~-[(1S)-2,2,2-trifluoro-1-(4-hydroxyphenyl)ethyl]-L-alaninamide

CS5

CS5
Name:	N'-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}-5-METHYL-N,N-DIPROPYLISOPHTHALAMIDE
Formula:	C33 H41 F2 N3 O4
SMILES:	O=C(N(CCC)CCC)c1cc(cc(c1)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)CNCc3cc(OC)ccc3)C
InChi:	InChI=1S/C33H41F2N3O4/c1-5-10-38(11-6-2)33(41)26-13-22(3)12-25(18-26)32(40)37-30(17-24-14-27(34)19-28(35)15-24)31(39)21-36-20-23-8-7-9-29(16-23)42-4/h7-9,12-16,18-19,30-31,36,39H,5-6,10-11,17,20-21H2,1-4H3,(H,37,40)/t30-,31+/m0/s1
Definition date:	2007-07-23
Last modified:	2011-06-04
Identifier:	N'-{(1S,2R)-1-(3,5-difluorobenzyl)-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide

CS7

CS7
Name:	N'-[(1S,2R)-2-[(2R,4R)-4-(BENZYLOXY)PYRROLIDIN-2-YL]-1-(3,5-DIFLUOROBENZYL)-2-HYDROXYETHYL]-5-METHYL-N,N-DIPROPYLISOPHTHALAMIDE
Formula:	C35 H43 F2 N3 O4
SMILES:	O=C(N(CCC)CCC)c1cc(cc(c1)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C4NCC(OCc3ccccc3)C4)C
InChi:	InChI=1S/C35H43F2N3O4/c1-4-11-40(12-5-2)35(43)27-14-23(3)13-26(18-27)34(42)39-32(17-25-15-28(36)19-29(37)16-25)33(41)31-20-30(21-38-31)44-22-24-9-7-6-8-10-24/h6-10,13-16,18-19,30-33,38,41H,4-5,11-12,17,20-22H2,1-3H3,(H,39,42)/t30-,31-,32+,33-/m1/s1
Definition date:	2007-07-26
Last modified:	2011-06-04
Identifier:	N'-[(1S,2R)-2-[(2R,4R)-4-(benzyloxy)pyrrolidin-2-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide

CS8

CS8
Name:	3-THIAOCTANOYL-COENZYME A
Formula:	C28 H48 N7 O17 P3 S2
SMILES:	O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)CSCCCCC
InChi:	InChI=1S/C28H48N7O17P3S2/c1-4-5-6-10-56-13-19(37)57-11-9-30-18(36)7-8-31-26(40)23(39)28(2,3)14-49-55(46,47)52-54(44,45)48-12-17-22(51-53(41,42)43)21(38)27(50-17)35-16-34-20-24(29)32-15-33-25(20)35/h15-17,21-23,27,38-39H,4-14H2,1-3H3,(H,30,36)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,21-,22-,23+,27-/m1/s1
Definition date:	2003-05-12
Last modified:	2011-06-04
Identifier:	S-{(9R,13S,15R)-17-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-9,13,15-trihydroxy-10,10-dimethyl-13,15-dioxido-4,8-dioxo-12,14,16-trioxa-3,7-diaza-13,15-diphosphaheptadec-1-yl} (pentylsulfanyl)ethanethioate (non-preferred name)

CS9

CS9
Name:	N'-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-2-[(2R,4R)-4-PHENOXYPYRROLIDIN-2-YL]ETHYL}-5-METHYL-N,N-DIPROPYLISOPHTHALAMIDE
Formula:	C34 H41 F2 N3 O4
SMILES:	O=C(N(CCC)CCC)c1cc(cc(c1)C)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C4NCC(Oc3ccccc3)C4
InChi:	InChI=1S/C34H41F2N3O4/c1-4-11-39(12-5-2)34(42)25-14-22(3)13-24(18-25)33(41)38-31(17-23-15-26(35)19-27(36)16-23)32(40)30-20-29(21-37-30)43-28-9-7-6-8-10-28/h6-10,13-16,18-19,29-32,37,40H,4-5,11-12,17,20-21H2,1-3H3,(H,38,41)/t29-,30-,31+,32-/m1/s1
Definition date:	2007-07-26
Last modified:	2011-06-04
Identifier:	N'-{(1S,2R)-1-(3,5-difluorobenzyl)-2-hydroxy-2-[(2R,4R)-4-phenoxypyrrolidin-2-yl]ethyl}-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide

CSJ

CSJ
Name:	S-[(2-aminophenyl)carbonyl]-L-cysteine
Formula:	C10 H12 N2 O3 S
SMILES:	O=C(O)C(N)CSC(=O)c1ccccc1N
InChi:	InChI=1S/C10H12N2O3S/c11-7-4-2-1-3-6(7)10(15)16-5-8(12)9(13)14/h1-4,8H,5,11-12H2,(H,13,14)/t8-/m0/s1
Definition date:	2009-05-12
Last modified:	2011-06-04
Identifier:	S-[(2-aminophenyl)carbonyl]-L-cysteine

CSN

CSN
Name:	N,4-DIHYDROXY-N-OXO-3-(SULFOOXY)BENZENAMINIUM
Formula:	C6 H5 N O7 S
SMILES:	O=S(=O)(Oc1cc(ccc1O)[N+]([O-])=O)O
InChi:	InChI=1S/C6H5NO7S/c8-5-2-1-4(7(9)10)3-6(5)14-15(11,12)13/h1-3,8H,(H,11,12,13)
Definition date:	2000-05-25
Last modified:	2011-06-04
Identifier:	2-hydroxy-5-nitrophenyl hydrogen sulfate

CT4

CT4
Name:	1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine
Formula:	C6 H8 Cl N5 O2 S
SMILES:	Clc1ncc(s1)CN/C(=N/[N+]([O-])=O)NC
InChi:	InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11)
Definition date:	2008-03-12
Last modified:	2011-06-04
Identifier:	1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine

CT9

CT9
Name:	4-[5-(TRANS-4-AMINOCYCLOHEXYLAMINO)-3-ISOPROPYLPYRAZOLO[1,5-A]PYRIMIDIN-7-YLAMINO]-N,N-DIMETHYLBENZENESULFONAMIDE
Formula:	C23 H33 N7 O2 S
SMILES:	O=S(=O)(N(C)C)c1ccc(cc1)Nc2cc(nc3c(cnn23)C(C)C)NC4CCC(N)CC4
InChi:	InChI=1S/C23H33N7O2S/c1-15(2)20-14-25-30-22(27-18-9-11-19(12-10-18)33(31,32)29(3)4)13-21(28-23(20)30)26-17-7-5-16(24)6-8-17/h9-17,27H,5-8,24H2,1-4H3,(H,26,28)/t16-,17-
Definition date:	2005-01-17
Last modified:	2011-06-04
Identifier:	4-({5-[(trans-4-aminocyclohexyl)amino]-3-(1-methylethyl)pyrazolo[1,5-a]pyrimidin-7-yl}amino)-N,N-dimethylbenzenesulfonamide

CTA

CTA
Name:	CYCLOTHEONAMIDE A
Formula:	C36 H45 N9 O8
SMILES:	O=C1N4C(C(=O)NC(C(=O)C(=O)NC(C(=O)NC(C=CC(=O)NCC1NC=O)Cc2ccc(O)cc2)Cc3ccccc3)CCCNC(=[N@H])N)CCC4
InChi:	InChI=1S/C36H45N9O8/c37-36(38)39-16-4-8-26-31(49)34(52)44-27(19-22-6-2-1-3-7-22)32(50)42-24(18-23-10-13-25(47)14-11-23)12-15-30(48)40-20-28(41-21-46)35(53)45-17-5-9-29(45)33(51)43-26/h1-3,6-7,10-15,21,24,26-29,47H,4-5,8-9,16-20H2,(H,40,48)(H,41,46)(H,42,50)(H,43,51)(H,44,52)(H4,37,38,39)/b15-12+/t24-,26+,27-,28+,29+/m1/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	1-{3-[(3S,7R,10S,11E,16S,21aS)-7-benzyl-16-(formylamino)-10-(4-hydroxybenzyl)-1,4,5,8,13,17-hexaoxo-2,3,4,5,6,7,8,9,10,13,14,15,16,17,19,20,21,21a-octadecahydro-1H-pyrrolo[2,1-j][1,4,8,11,15]pentaazacyclononadecin-3-yl]propyl}guanidine

CTB

CTB
Name:	N-2-THIOPHEN-2-YL-ACETAMIDE BORONIC ACID
Formula:	C7 H10 B N O3 S
SMILES:	O=C(NCB(O)O)Cc1sccc1
InChi:	InChI=1S/C7H10BNO3S/c10-7(9-5-8(11)12)4-6-2-1-3-13-6/h1-3,11-12H,4-5H2,(H,9,10)
Definition date:	2000-09-26
Last modified:	2011-06-04
Identifier:	{[(thiophen-2-ylacetyl)amino]methyl}boronic acid

CTD

CTD
Name:	3-DEAZACYTIDINE
Formula:	C10 H14 N2 O5
SMILES:	O=C1C=C(N)C=CN1C2OC(C(O)C2O)CO
InChi:	InChI=1S/C10H14N2O5/c11-5-1-2-12(7(14)3-5)10-9(16)8(15)6(4-13)17-10/h1-3,6,8-10,13,15-16H,4,11H2/t6-,8-,9-,10-/m1/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	4-amino-1-beta-D-ribofuranosylpyridin-2(1H)-one

CTG

CTG
Name:	(5R,6S)-5,6-DIHYDRO-5,6-DIHYDROXYTHYMIDINE-5'-MONOPHOSPHATE
Formula:	C10 H17 N2 O10 P
SMILES:	O=C1N(C(O)C(O)(C(=O)N1)C)C2OC(C(O)C2)COP(=O)(O)O
InChi:	InChI=1S/C10H17N2O10P/c1-10(17)7(14)11-9(16)12(8(10)15)6-2-4(13)5(22-6)3-21-23(18,19)20/h4-6,8,13,15,17H,2-3H2,1H3,(H,11,14,16)(H2,18,19,20)/t4-,5+,6+,8-,10-/m0/s1
Definition date:	2006-09-13
Last modified:	2011-06-04
Identifier:	5,6-dihydroxythymidine 5'-(dihydrogen phosphate)

CTP

CTP
Name:	CYTIDINE-5'-TRIPHOSPHATE
Formula:	C9 H16 N3 O14 P3
SMILES:	O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)C(O)C2O
InChi:	InChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	cytidine 5'-(tetrahydrogen triphosphate)

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