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T46

T46
Name:	dTDP-4-keto-6-deoxyglucose
Formula:	C16 H24 N2 O15 P2
SMILES:	O=C1C(=CN(C(=O)N1)C2OC(C(O)C2)COP(=O)(OP(=O)(OC3OC(C(=O)C(O)C3O)C)O)O)C
InChi:	InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8+,9-,10-,12+,13-,15-/m1/s1
Definition date:	2014-01-08
Last modified:	2014-04-04
Release date:	2014-04-09
Identifier:	(2R,3R,4R,6R)-3,4-dihydroxy-6-methyl-5-oxotetrahydro-2H-pyran-2-yl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)

3AK

3AK
Name:	1-benzyl-1H-indole-2,3-dione
Formula:	C15 H11 N O2
SMILES:	O=C2c1ccccc1N(C2=O)Cc3ccccc3
InChi:	InChI=1S/C15H11NO2/c17-14-12-8-4-5-9-13(12)16(15(14)18)10-11-6-2-1-3-7-11/h1-9H,10H2
Definition date:	2013-06-04
Last modified:	2014-04-04
Release date:	2014-04-09
Identifier:	1-benzyl-1H-indole-2,3-dione

2Q9

2Q9
Name:	2,7,7-trimethyl-9-[1-oxo-8-(propan-2-ylamino)-1,2,3,4-tetrahydroisoquinolin-6-yl]-1,2,3,4,6,7,8,9-octahydro-5H-beta-carbolin-5-one
Formula:	C26 H34 N4 O2
SMILES:	O=C5NCCc4cc(n1c3c(c2c1CN(CC2)C)C(=O)CC(C3)(C)C)cc(NC(C)C)c45
InChi:	InChI=1S/C26H34N4O2/c1-15(2)28-19-11-17(10-16-6-8-27-25(32)23(16)19)30-20-12-26(3,4)13-22(31)24(20)18-7-9-29(5)14-21(18)30/h10-11,15,28H,6-9,12-14H2,1-5H3,(H,27,32)
Definition date:	2014-01-07
Last modified:	2014-04-04
Release date:	2014-04-09
Identifier:	2,7,7-trimethyl-9-[1-oxo-8-(propan-2-ylamino)-1,2,3,4-tetrahydroisoquinolin-6-yl]-1,2,3,4,6,7,8,9-octahydro-5H-beta-carbolin-5-one

2QA

2QA
Name:	8-cyclopentyl-6-(3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)-3,4-dihydroisoquinolin-1(2H)-one
Formula:	C25 H30 N2 O2
SMILES:	O=C2NCCc1cc(cc(c12)C3CCCC3)n5c4c(C(=O)CC(C4)(C)C)c(c5)C
InChi:	InChI=1S/C25H30N2O2/c1-15-14-27(20-12-25(2,3)13-21(28)22(15)20)18-10-17-8-9-26-24(29)23(17)19(11-18)16-6-4-5-7-16/h10-11,14,16H,4-9,12-13H2,1-3H3,(H,26,29)
Definition date:	2014-01-07
Last modified:	2014-04-04
Release date:	2014-04-09
Identifier:	8-cyclopentyl-6-(3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)-3,4-dihydroisoquinolin-1(2H)-one

2R6

2R6
Name:	8-(2-methylpropyl)-6-(3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)-3,4-dihydroisoquinolin-1(2H)-one
Formula:	C24 H30 N2 O2
SMILES:	O=C2NCCc1cc(cc(c12)CC(C)C)n4c3c(C(=O)CC(C3)(C)C)c(c4)C
InChi:	InChI=1S/C24H30N2O2/c1-14(2)8-17-10-18(9-16-6-7-25-23(28)22(16)17)26-13-15(3)21-19(26)11-24(4,5)12-20(21)27/h9-10,13-14H,6-8,11-12H2,1-5H3,(H,25,28)
Definition date:	2014-01-10
Last modified:	2014-04-04
Release date:	2014-04-09
Identifier:	8-(2-methylpropyl)-6-(3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)-3,4-dihydroisoquinolin-1(2H)-one

2VH

2VH
Name:	(2R,3S,5R)-5-[2-(methylsulfonyl)-2,6-dihydropyrrolo[3,4-c]pyrazol-5(4H)-yl]-2-(2,4,5-trifluorophenyl)tetrahydro-2H-pyran-3-amine
Formula:	C17 H19 F3 N4 O3 S
SMILES:	O=S(=O)(n1nc2c(c1)CN(C2)C3CC(N)C(OC3)c4cc(F)c(F)cc4F)C
InChi:	InChI=1S/C17H19F3N4O3S/c1-28(25,26)24-6-9-5-23(7-16(9)22-24)10-2-15(21)17(27-8-10)11-3-13(19)14(20)4-12(11)18/h3-4,6,10,15,17H,2,5,7-8,21H2,1H3/t10-,15+,17-/m1/s1
Definition date:	2014-02-24
Last modified:	2014-04-04
Release date:	2014-04-09
Identifier:	(2R,3S,5R)-5-[2-(methylsulfonyl)-2,6-dihydropyrrolo[3,4-c]pyrazol-5(4H)-yl]-2-(2,4,5-trifluorophenyl)tetrahydro-2H-pyran-3-amine

2VX

2VX
Name:	N-{2,4-difluoro-3-[methyl(3-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino]phenyl}propane-1-sulfonamide
Formula:	C19 H20 F2 N4 O3 S
SMILES:	O=S(=O)(Nc1ccc(F)c(c1F)N(c2ccc3N=CN(C(=O)c3c2)C)C)CCC
InChi:	InChI=1S/C19H20F2N4O3S/c1-4-9-29(27,28)23-16-8-6-14(20)18(17(16)21)25(3)12-5-7-15-13(10-12)19(26)24(2)11-22-15/h5-8,10-11,23H,4,9H2,1-3H3
Definition date:	2014-02-28
Last modified:	2014-04-04
Release date:	2014-04-09
Identifier:	N-{2,4-difluoro-3-[methyl(3-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino]phenyl}propane-1-sulfonamide

FGH

FGH
Name:	2,7,7-trimethyl-9-[8-(2-methylpropyl)-1-oxo-1,2,3,4-tetrahydroisoquinolin-6-yl]-1,2,3,4,6,7,8,9-octahydro-5H-beta-carbolin-5-one
Formula:	C27 H35 N3 O2
SMILES:	O=C5NCCc4cc(n1c3c(c2c1CN(CC2)C)C(=O)CC(C3)(C)C)cc(c45)CC(C)C
InChi:	InChI=1S/C27H35N3O2/c1-16(2)10-18-12-19(11-17-6-8-28-26(32)24(17)18)30-21-13-27(3,4)14-23(31)25(21)20-7-9-29(5)15-22(20)30/h11-12,16H,6-10,13-15H2,1-5H3,(H,28,32)
Definition date:	2014-01-07
Last modified:	2014-04-04
Release date:	2014-04-09
Identifier:	2,7,7-trimethyl-9-[8-(2-methylpropyl)-1-oxo-1,2,3,4-tetrahydroisoquinolin-6-yl]-1,2,3,4,6,7,8,9-octahydro-5H-beta-carbolin-5-one

2AK

2AK
Name:	7-bromo-5-methyl-1H-indole-2,3-dione
Formula:	C9 H6 Br N O2
SMILES:	Brc1cc(cc2c1NC(=O)C2=O)C
InChi:	InChI=1S/C9H6BrNO2/c1-4-2-5-7(6(10)3-4)11-9(13)8(5)12/h2-3H,1H3,(H,11,12,13)
Definition date:	2013-06-04
Last modified:	2014-04-04
Release date:	2014-04-09
Identifier:	7-bromo-5-methyl-1H-indole-2,3-dione

YH1

YH1
Name:	2-amino-8-[(2-oxo-2-phenylethyl)sulfanyl]-1,9-dihydro-6H-purin-6-one
Formula:	C13 H11 N5 O2 S
SMILES:	O=C(c1ccccc1)CSc3nc2c(N=C(N)NC2=O)n3
InChi:	InChI=1S/C13H11N5O2S/c14-12-16-10-9(11(20)18-12)15-13(17-10)21-6-8(19)7-4-2-1-3-5-7/h1-5H,6H2,(H4,14,15,16,17,18,20)
Definition date:	2013-09-03
Last modified:	2014-03-28
Release date:	2014-04-02
Identifier:	2-amino-8-[(2-oxo-2-phenylethyl)sulfanyl]-1,9-dihydro-6H-purin-6-one

YH2

YH2
Name:	4-{[(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]methyl}benzonitrile
Formula:	C13 H10 N6 O S
SMILES:	N#Cc1ccc(cc1)CSc3nc2c(N=C(N)NC2=O)n3
InChi:	InChI=1S/C13H10N6OS/c14-5-7-1-3-8(4-2-7)6-21-13-16-9-10(18-13)17-12(15)19-11(9)20/h1-4H,6H2,(H4,15,16,17,18,19,20)
Definition date:	2013-09-03
Last modified:	2014-03-28
Release date:	2014-04-02
Identifier:	4-{[(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]methyl}benzonitrile

YH3

YH3
Name:	2-amino-8-{[2-(3-methylphenyl)-2-oxoethyl]sulfanyl}-1,9-dihydro-6H-purin-6-one
Formula:	C14 H13 N5 O2 S
SMILES:	O=C(c1cccc(c1)C)CSc3nc2c(N=C(N)NC2=O)n3
InChi:	InChI=1S/C14H13N5O2S/c1-7-3-2-4-8(5-7)9(20)6-22-14-16-10-11(18-14)17-13(15)19-12(10)21/h2-5H,6H2,1H3,(H4,15,16,17,18,19,21)
Definition date:	2013-09-04
Last modified:	2014-03-28
Release date:	2014-04-02
Identifier:	2-amino-8-{[2-(3-methylphenyl)-2-oxoethyl]sulfanyl}-1,9-dihydro-6H-purin-6-one

YH4

YH4
Name:	2-amino-8-{[2-(2-methylphenyl)-2-oxoethyl]sulfanyl}-1,7-dihydro-6H-purin-6-one
Formula:	C14 H13 N5 O2 S
SMILES:	O=C(c1ccccc1C)CSc3nc2N=C(N)NC(=O)c2n3
InChi:	InChI=1S/C14H13N5O2S/c1-7-4-2-3-5-8(7)9(20)6-22-14-16-10-11(18-14)17-13(15)19-12(10)21/h2-5H,6H2,1H3,(H4,15,16,17,18,19,21)
Definition date:	2013-09-04
Last modified:	2014-03-28
Release date:	2014-04-02
Identifier:	2-amino-8-{[2-(2-methylphenyl)-2-oxoethyl]sulfanyl}-1,7-dihydro-6H-purin-6-one

YH6

YH6
Name:	2-amino-8-{[2-(4-methylphenyl)-2-oxoethyl]sulfanyl}-1,7-dihydro-6H-purin-6-one
Formula:	C14 H13 N5 O2 S
SMILES:	O=C(c1ccc(cc1)C)CSc3nc2N=C(N)NC(=O)c2n3
InChi:	InChI=1S/C14H13N5O2S/c1-7-2-4-8(5-3-7)9(20)6-22-14-16-10-11(18-14)17-13(15)19-12(10)21/h2-5H,6H2,1H3,(H4,15,16,17,18,19,21)
Definition date:	2013-09-03
Last modified:	2014-03-28
Release date:	2014-04-02
Identifier:	2-amino-8-{[2-(4-methylphenyl)-2-oxoethyl]sulfanyl}-1,7-dihydro-6H-purin-6-one

T01

T01
Name:	N-(4-fluorobenzoyl)-L-gamma-glutamyl-O-[(S)-{[(1S)-1,3-dicarboxypropyl]amino}(hydroxy)phosphoryl]-L-serine
Formula:	C20 H25 F N3 O13 P
SMILES:	O=C(c1ccc(F)cc1)NC(C(=O)O)CCC(=O)NC(C(=O)O)COP(=O)(O)NC(C(=O)O)CCC(=O)O
InChi:	InChI=1S/C20H25FN3O13P/c21-11-3-1-10(2-4-11)17(28)23-12(18(29)30)5-7-15(25)22-14(20(33)34)9-37-38(35,36)24-13(19(31)32)6-8-16(26)27/h1-4,12-14H,5-9H2,(H,22,25)(H,23,28)(H,26,27)(H,29,30)(H,31,32)(H,33,34)(H2,24,35,36)/t12-,13-,14-/m0/s1
Definition date:	2013-04-17
Last modified:	2014-03-28
Release date:	2014-04-02
Identifier:	N-(4-fluorobenzoyl)-L-gamma-glutamyl-O-[(S)-{[(1S)-1,3-dicarboxypropyl]amino}(hydroxy)phosphoryl]-L-serine

40B

40B
Name:	[hydroxy(1,1':3',1''-terphenyl-3-yl)methanediyl]bis(phosphonic acid)
Formula:	C19 H18 O7 P2
SMILES:	O=P(O)(O)C(O)(c1cccc(c1)c3cccc(c2ccccc2)c3)P(=O)(O)O
InChi:	InChI=1S/C19H18O7P2/c20-19(27(21,22)23,28(24,25)26)18-11-5-10-17(13-18)16-9-4-8-15(12-16)14-6-2-1-3-7-14/h1-13,20H,(H2,21,22,23)(H2,24,25,26)
Definition date:	2012-09-17
Last modified:	2014-03-28
Release date:	2014-04-02
Identifier:	[hydroxy(1,1':3',1''-terphenyl-3-yl)methanediyl]bis(phosphonic acid)

Y6M

Y6M
Name:	(2R)-1,2,3,4-tetrahydroquinoline-2,7-diol
Formula:	C9 H11 N O2
SMILES:	Oc1ccc2c(c1)NC(O)CC2
InChi:	InChI=1S/C9H11NO2/c11-7-3-1-6-2-4-9(12)10-8(6)5-7/h1,3,5,9-12H,2,4H2
Definition date:	2014-03-24
Last modified:	2014-03-28
Release date:	2014-04-02
Identifier:	(2R)-1,2,3,4-tetrahydroquinoline-2,7-diol

T57

T57
Name:	N-{6-[(4-fluorobenzoyl)amino]hexanoyl}-L-gamma-glutamyl-5-{[(S)-{[(1S)-1,3-dicarboxypropyl]amino}(hydroxy)phosphoryl]oxy}-L-norvaline
Formula:	C28 H40 F N4 O14 P
SMILES:	O=C(c1ccc(F)cc1)NCCCCCC(=O)NC(C(=O)O)CCC(=O)NC(C(=O)O)CCCOP(=O)(O)NC(C(=O)O)CCC(=O)O
InChi:	InChI=1S/C28H40FN4O14P/c29-18-9-7-17(8-10-18)25(38)30-15-3-1-2-6-22(34)32-20(27(41)42)11-13-23(35)31-19(26(39)40)5-4-16-47-48(45,46)33-21(28(43)44)12-14-24(36)37/h7-10,19-21H,1-6,11-16H2,(H,30,38)(H,31,35)(H,32,34)(H,36,37)(H,39,40)(H,41,42)(H,43,44)(H2,33,45,46)/t19-,20-,21-/m0/s1
Definition date:	2013-04-17
Last modified:	2014-03-28
Release date:	2014-04-02
Identifier:	N-{6-[(4-fluorobenzoyl)amino]hexanoyl}-L-gamma-glutamyl-5-{[(S)-{[(1S)-1,3-dicarboxypropyl]amino}(hydroxy)phosphoryl]oxy}-L-norvaline

ZYB

ZYB
Name:	4-Fluorobenzamidoxime
Formula:	C7 H7 F N2 O
SMILES:	Fc1ccc(C(=NO)N)cc1
InChi:	InChI=1S/C7H7FN2O/c8-6-3-1-5(2-4-6)7(9)10-11/h1-4,11H,(H2,9,10)
Definition date:	2014-03-21
Last modified:	2014-03-28
Release date:	2014-04-02
Identifier:	4-fluoro-N'-hydroxybenzenecarboximidamide

SDH

SDH
Name:	(5S)-7-amino-1-[2-deoxy-5-O-(trihydroxy-lambda~5~-phosphanyl)-beta-D-erythro-pentofuranosyl]-1,3,6,8-tetraazaspiro[4.4]non-7-ene-2,4,9-trione
Formula:	C10 H16 N5 O9 P
SMILES:	O=C2NC(=O)N(C21NC(=NC1=O)N)C3OC(C(O)C3)COP(O)(O)O
InChi:	InChI=1S/C10H16N5O9P/c11-8-12-6(17)10(14-8)7(18)13-9(19)15(10)5-1-3(16)4(24-5)2-23-25(20,21)22/h3-5,16,20-22,25H,1-2H2,(H,13,18,19)(H3,11,12,14,17)/t3-,4+,5+,10+/m0/s1
Definition date:	2014-02-28
Last modified:	2014-03-28
Release date:	2014-04-02
Identifier:	(5S)-7-amino-1-[2-deoxy-5-O-(trihydroxy-lambda~5~-phosphanyl)-beta-D-erythro-pentofuranosyl]-1,3,6,8-tetraazaspiro[4.4]non-7-ene-2,4,9-trione

LA7

LA7
Name:	2-(hydroxymethyl)-6-methylpyridin-3-ol
Formula:	C7 H9 N O2
SMILES:	Oc1ccc(nc1CO)C
InChi:	InChI=1S/C7H9NO2/c1-5-2-3-7(10)6(4-9)8-5/h2-3,9-10H,4H2,1H3
Definition date:	2014-03-21
Last modified:	2014-03-28
Release date:	2014-04-02
Identifier:	2-(hydroxymethyl)-6-methylpyridin-3-ol

525

525
Name:	(3S)-tetrahydrofuran-3-yl {(2S,3R)-4-[(4R)-4-tert-butyl-7-fluoro-1,1-dioxido-4,5-dihydro-1,2-benzothiazepin-2(3H)-yl]-3-hydroxy-1-phenylbutan-2-yl}carbamate
Formula:	C28 H37 F N2 O6 S
SMILES:	O=C(OC1CCOC1)NC(Cc2ccccc2)C(O)CN4CC(Cc3c(ccc(F)c3)S4(=O)=O)C(C)(C)C
InChi:	InChI=1S/C28H37FN2O6S/c1-28(2,3)21-14-20-15-22(29)9-10-26(20)38(34,35)31(16-21)17-25(32)24(13-19-7-5-4-6-8-19)30-27(33)37-23-11-12-36-18-23/h4-10,15,21,23-25,32H,11-14,16-18H2,1-3H3,(H,30,33)/t21-,23-,24-,25+/m0/s1
Definition date:	2013-08-26
Last modified:	2014-03-28
Release date:	2014-04-02
Identifier:	(3S)-tetrahydrofuran-3-yl {(2S,3R)-4-[(4R)-4-tert-butyl-7-fluoro-1,1-dioxido-4,5-dihydro-1,2-benzothiazepin-2(3H)-yl]-3-hydroxy-1-phenylbutan-2-yl}carbamate

526

526
Name:	(3S)-tetrahydrofuran-3-yl {(2S,3R)-4-[(4S)-4-tert-butyl-7-fluoro-1,1-dioxido-4,5-dihydro-1,2-benzothiazepin-2(3H)-yl]-3-hydroxy-1-phenylbutan-2-yl}carbamate
Formula:	C28 H37 F N2 O6 S
SMILES:	O=C(OC1CCOC1)NC(Cc2ccccc2)C(O)CN4CC(Cc3c(ccc(F)c3)S4(=O)=O)C(C)(C)C
InChi:	InChI=1S/C28H37FN2O6S/c1-28(2,3)21-14-20-15-22(29)9-10-26(20)38(34,35)31(16-21)17-25(32)24(13-19-7-5-4-6-8-19)30-27(33)37-23-11-12-36-18-23/h4-10,15,21,23-25,32H,11-14,16-18H2,1-3H3,(H,30,33)/t21-,23+,24+,25-/m1/s1
Definition date:	2013-08-26
Last modified:	2014-03-28
Release date:	2014-04-02
Identifier:	(3S)-tetrahydrofuran-3-yl {(2S,3R)-4-[(4S)-4-tert-butyl-7-fluoro-1,1-dioxido-4,5-dihydro-1,2-benzothiazepin-2(3H)-yl]-3-hydroxy-1-phenylbutan-2-yl}carbamate

M0Y

M0Y
Name:	4-(carbamoylamino)-1-(naphthalen-1-yl)-1H-pyrazole-3-carboxamide
Formula:	C15 H13 N5 O2
SMILES:	O=C(N)Nc1cn(nc1C(=O)N)c2cccc3c2cccc3
InChi:	InChI=1S/C15H13N5O2/c16-14(21)13-11(18-15(17)22)8-20(19-13)12-7-3-5-9-4-1-2-6-10(9)12/h1-8H,(H2,16,21)(H3,17,18,22)
Definition date:	2013-08-09
Last modified:	2014-03-28
Release date:	2014-04-02
Identifier:	4-(carbamoylamino)-1-(naphthalen-1-yl)-1H-pyrazole-3-carboxamide

M0Z

M0Z
Name:	4-(carbamoylamino)-1-(7-methoxynaphthalen-1-yl)-1H-pyrazole-3-carboxamide
Formula:	C16 H15 N5 O3
SMILES:	O=C(N)Nc1cn(nc1C(=O)N)c2cccc3c2cc(OC)cc3
InChi:	InChI=1S/C16H15N5O3/c1-24-10-6-5-9-3-2-4-13(11(9)7-10)21-8-12(19-16(18)23)14(20-21)15(17)22/h2-8H,1H3,(H2,17,22)(H3,18,19,23)
Definition date:	2013-08-09
Last modified:	2014-03-28
Release date:	2014-04-02
Identifier:	4-(carbamoylamino)-1-(7-methoxynaphthalen-1-yl)-1H-pyrazole-3-carboxamide

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