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3U8

3U8
Name:	4-{2-chloro-4-[3-(1H-imidazol-2-yl)propanoyl]phenoxy}butanoic acid
Formula:	C16 H17 Cl N2 O4
SMILES:	O=C(c1ccc(OCCCC(=O)O)c(Cl)c1)CCc2nccn2
InChi:	InChI=1S/C16H17ClN2O4/c17-12-10-11(13(20)4-6-15-18-7-8-19-15)3-5-14(12)23-9-1-2-16(21)22/h3,5,7-8,10H,1-2,4,6,9H2,(H,18,19)(H,21,22)
Definition date:	2014-10-30
Last modified:	2015-05-15
Release date:	2015-05-20
Identifier:	4-{2-chloro-4-[3-(1H-imidazol-2-yl)propanoyl]phenoxy}butanoic acid

355

355
Name:	trans-N-benzyl-4-({1-[(6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl}methyl)cyclohexanecarboxamide
Formula:	C33 H33 N5 O4
SMILES:	O=C(NCc1ccccc1)C2CCC(CC2)CN4C(=O)c3c(cccc3)N(C4=O)CC=5N=C6C=CC=C(N6C(=O)C=5)C
InChi:	InChI=1S/C33H33N5O4/c1-22-8-7-13-29-35-26(18-30(39)38(22)29)21-36-28-12-6-5-11-27(28)32(41)37(33(36)42)20-24-14-16-25(17-15-24)31(40)34-19-23-9-3-2-4-10-23/h2-13,18,24-25H,14-17,19-21H2,1H3,(H,34,40)/t24-,25-
Definition date:	2014-06-18
Last modified:	2015-05-15
Release date:	2015-05-20
Identifier:	trans-N-benzyl-4-({1-[(6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl}methyl)cyclohexanecarboxamide

3B1

3B1
Name:	(2R)-morpholin-4-yl(phenyl)ethanenitrile
Formula:	C12 H14 N2 O
SMILES:	N#CC(c1ccccc1)N2CCOCC2
InChi:	InChI=1S/C12H14N2O/c13-10-12(11-4-2-1-3-5-11)14-6-8-15-9-7-14/h1-5,12H,6-9H2/t12-/m0/s1
Definition date:	2014-07-16
Last modified:	2015-05-15
Release date:	2015-05-20
Identifier:	(2R)-morpholin-4-yl(phenyl)ethanenitrile

SI6

SI6
Name:	(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1H-pyrazol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine
Formula:	C16 H16 F2 N4 O S
SMILES:	Fc1ccc(c(F)c1)C42N=C(SCC4CC(OC2)c3cnnc3)N
InChi:	InChI=1S/C16H16F2N4OS/c17-11-1-2-12(13(18)4-11)16-8-23-14(9-5-20-21-6-9)3-10(16)7-24-15(19)22-16/h1-2,4-6,10,14H,3,7-8H2,(H2,19,22)(H,20,21)/t10-,14+,16-/m0/s1
Definition date:	2015-01-26
Last modified:	2015-05-15
Release date:	2015-05-20
Identifier:	(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1H-pyrazol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine

2F7

2F7
Name:	N-(4-fluorobenzoyl)-L-alloisoleucyl-O-[(S)-{[(1S)-1,3-dicarboxypropyl]amino}(hydroxy)phosphoryl]-L-serine
Formula:	C21 H29 F N3 O11 P
SMILES:	O=C(c1ccc(F)cc1)NC(C(=O)NC(C(=O)O)COP(=O)(O)NC(C(=O)O)CCC(=O)O)C(C)CC
InChi:	InChI=1S/C21H29FN3O11P/c1-3-11(2)17(24-18(28)12-4-6-13(22)7-5-12)19(29)23-15(21(32)33)10-36-37(34,35)25-14(20(30)31)8-9-16(26)27/h4-7,11,14-15,17H,3,8-10H2,1-2H3,(H,23,29)(H,24,28)(H,26,27)(H,30,31)(H,32,33)(H2,25,34,35)/t11-,14+,15+,17+/m1/s1
Definition date:	2014-03-21
Last modified:	2015-05-15
Release date:	2015-05-20
Identifier:	N-(4-fluorobenzoyl)-L-alloisoleucyl-O-[(S)-{[(1S)-1,3-dicarboxypropyl]amino}(hydroxy)phosphoryl]-L-serine

2F9

2F9
Name:	N-(4-fluorobenzoyl)-L-valyl-O-[(S)-{[(1S)-1,3-dicarboxypropyl]amino}(hydroxy)phosphoryl]-L-serine
Formula:	C20 H27 F N3 O11 P
SMILES:	O=C(c1ccc(F)cc1)NC(C(=O)NC(C(=O)O)COP(=O)(O)NC(C(=O)O)CCC(=O)O)C(C)C
InChi:	InChI=1S/C20H27FN3O11P/c1-10(2)16(23-17(27)11-3-5-12(21)6-4-11)18(28)22-14(20(31)32)9-35-36(33,34)24-13(19(29)30)7-8-15(25)26/h3-6,10,13-14,16H,7-9H2,1-2H3,(H,22,28)(H,23,27)(H,25,26)(H,29,30)(H,31,32)(H2,24,33,34)/t13-,14-,16-/m0/s1
Definition date:	2014-03-21
Last modified:	2015-05-15
Release date:	2015-05-20
Identifier:	N-(4-fluorobenzoyl)-L-valyl-O-[(S)-{[(1S)-1,3-dicarboxypropyl]amino}(hydroxy)phosphoryl]-L-serine

2G2

2G2
Name:	L-gamma-glutamyl-O-[(S)-{[(1S)-1,3-dicarboxypropyl]amino}(hydroxy)phosphoryl]-L-serine
Formula:	C13 H22 N3 O12 P
SMILES:	O=P(OCC(NC(=O)CCC(C(=O)O)N)C(=O)O)(O)NC(C(=O)O)CCC(=O)O
InChi:	InChI=1S/C13H22N3O12P/c14-6(11(20)21)1-3-9(17)15-8(13(24)25)5-28-29(26,27)16-7(12(22)23)2-4-10(18)19/h6-8H,1-5,14H2,(H,15,17)(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H2,16,26,27)/t6-,7-,8-/m0/s1
Definition date:	2014-03-27
Last modified:	2015-05-15
Release date:	2015-05-20
Identifier:	L-gamma-glutamyl-O-[(S)-{[(1S)-1,3-dicarboxypropyl]amino}(hydroxy)phosphoryl]-L-serine

2G4

2G4
Name:	N-[(S)-hydroxy(4-phenylbutoxy)phosphoryl]-L-glutamic acid
Formula:	C15 H22 N O7 P
SMILES:	O=C(O)C(NP(=O)(O)OCCCCc1ccccc1)CCC(=O)O
InChi:	InChI=1S/C15H22NO7P/c17-14(18)10-9-13(15(19)20)16-24(21,22)23-11-5-4-8-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2,(H,17,18)(H,19,20)(H2,16,21,22)/t13-/m0/s1
Definition date:	2014-03-27
Last modified:	2015-05-15
Release date:	2015-05-20
Identifier:	N-[(S)-hydroxy(4-phenylbutoxy)phosphoryl]-L-glutamic acid

2G5

2G5
Name:	N-[(S)-[(2S)-2-(benzoylamino)-2-carboxyethoxy](hydroxy)phosphoryl]-L-glutamic acid
Formula:	C15 H19 N2 O10 P
SMILES:	O=C(NC(C(=O)O)COP(=O)(O)NC(C(=O)O)CCC(=O)O)c1ccccc1
InChi:	InChI=1S/C15H19N2O10P/c18-12(19)7-6-10(14(21)22)17-28(25,26)27-8-11(15(23)24)16-13(20)9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,16,20)(H,18,19)(H,21,22)(H,23,24)(H2,17,25,26)/t10-,11-/m0/s1
Definition date:	2014-03-27
Last modified:	2015-05-15
Release date:	2015-05-20
Identifier:	N-[(S)-[(2S)-2-(benzoylamino)-2-carboxyethoxy](hydroxy)phosphoryl]-L-glutamic acid

2GB

2GB
Name:	N-[(S)-(biphenyl-4-ylmethoxy)(hydroxy)phosphoryl]-L-glutamic acid
Formula:	C18 H20 N O7 P
SMILES:	O=C(O)C(NP(=O)(OCc1ccc(cc1)c2ccccc2)O)CCC(=O)O
InChi:	InChI=1S/C18H20NO7P/c20-17(21)11-10-16(18(22)23)19-27(24,25)26-12-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-9,16H,10-12H2,(H,20,21)(H,22,23)(H2,19,24,25)/t16-/m0/s1
Definition date:	2014-03-27
Last modified:	2015-05-15
Release date:	2015-05-20
Identifier:	N-[(S)-(biphenyl-4-ylmethoxy)(hydroxy)phosphoryl]-L-glutamic acid

2GR

2GR
Name:	N-[(S)-[2-(benzoylamino)ethoxy](hydroxy)phosphoryl]-L-glutamic acid
Formula:	C14 H19 N2 O8 P
SMILES:	O=C(NCCOP(=O)(O)NC(C(=O)O)CCC(=O)O)c1ccccc1
InChi:	InChI=1S/C14H19N2O8P/c17-12(18)7-6-11(14(20)21)16-25(22,23)24-9-8-15-13(19)10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,15,19)(H,17,18)(H,20,21)(H2,16,22,23)/t11-/m0/s1
Definition date:	2014-03-27
Last modified:	2015-05-15
Release date:	2015-05-20
Identifier:	N-[(S)-[2-(benzoylamino)ethoxy](hydroxy)phosphoryl]-L-glutamic acid

2H9

2H9
Name:	N-[(S)-[(2R)-2-(benzoylamino)-2-carboxyethoxy](hydroxy)phosphoryl]-L-glutamic acid
Formula:	C15 H19 N2 O10 P
SMILES:	O=C(NC(C(=O)O)COP(=O)(O)NC(C(=O)O)CCC(=O)O)c1ccccc1
InChi:	InChI=1S/C15H19N2O10P/c18-12(19)7-6-10(14(21)22)17-28(25,26)27-8-11(15(23)24)16-13(20)9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,16,20)(H,18,19)(H,21,22)(H,23,24)(H2,17,25,26)/t10-,11+/m0/s1
Definition date:	2014-03-27
Last modified:	2015-05-15
Release date:	2015-05-20
Identifier:	N-[(S)-[(2R)-2-(benzoylamino)-2-carboxyethoxy](hydroxy)phosphoryl]-L-glutamic acid

4GD

4GD
Name:	N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
Formula:	C17 H14 N6 O
SMILES:	N(c1n(nc(c1)C)c2ccccc2)C(=O)c3cnn4c3nccc4
InChi:	InChI=1S/C17H14N6O/c1-12-10-15(23(21-12)13-6-3-2-4-7-13)20-17(24)14-11-19-22-9-5-8-18-16(14)22/h2-11H,1H3,(H,20,24)
Definition date:	2015-03-17
Last modified:	2015-05-15
Release date:	2015-05-20
Identifier:	N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

4GF

4GF
Name:	N-{1-(4-cyclopropyl-2-fluorophenyl)-3-[1-(propan-2-yl)piperidin-4-yl]-1H-pyrazol-5-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
Formula:	C27 H30 F N7 O
SMILES:	N(c1n(nc(c1)C2CCN(C(C)C)CC2)c3c(F)cc(cc3)C4CC4)C(=O)c5cnn6c5nccc6
InChi:	InChI=1S/C27H30FN7O/c1-17(2)33-12-8-19(9-13-33)23-15-25(31-27(36)21-16-30-34-11-3-10-29-26(21)34)35(32-23)24-7-6-20(14-22(24)28)18-4-5-18/h3,6-7,10-11,14-19H,4-5,8-9,12-13H2,1-2H3,(H,31,36)
Definition date:	2015-03-17
Last modified:	2015-05-15
Release date:	2015-05-20
Identifier:	N-{1-(4-cyclopropyl-2-fluorophenyl)-3-[1-(propan-2-yl)piperidin-4-yl]-1H-pyrazol-5-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide

4GQ

4GQ
Name:	N-cyclohexyl-N~3~-[2-(3,4-dichlorophenyl)ethyl]-N-(2-{[(2R)-2-hydroxy-2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-8-yl)ethyl]amino}ethyl)-beta-alaninamide
Formula:	C29 H38 Cl2 N4 O4
SMILES:	c1c4c(c(cc1)C(CNCCN(C2CCCCC2)C(CCNCCc3cc(c(cc3)Cl)Cl)=O)O)OCC(=O)N4
InChi:	InChI=1S/C29H38Cl2N4O4/c30-23-10-9-20(17-24(23)31)11-13-32-14-12-28(38)35(21-5-2-1-3-6-21)16-15-33-18-26(36)22-7-4-8-25-29(22)39-19-27(37)34-25/h4,7-10,17,21,26,32-33,36H,1-3,5-6,11-16,18-19H2,(H,34,37)/t26-/m0/s1
Definition date:	2015-03-17
Last modified:	2015-05-15
Release date:	2015-05-20
Identifier:	N-cyclohexyl-N~3~-[2-(3,4-dichlorophenyl)ethyl]-N-(2-{[(2R)-2-hydroxy-2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-8-yl)ethyl]amino}ethyl)-beta-alaninamide

4K6

4K6
Name:	N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-4-(4H-1,2,4-triazol-4-yl)benzamide
Formula:	C20 H20 N6 O
SMILES:	O=C(c1ccc(cc1)n2cnnc2)NCCc3nc4c(n3)cc(c(c4)C)C
InChi:	InChI=1S/C20H20N6O/c1-13-9-17-18(10-14(13)2)25-19(24-17)7-8-21-20(27)15-3-5-16(6-4-15)26-11-22-23-12-26/h3-6,9-12H,7-8H2,1-2H3,(H,21,27)(H,24,25)
Definition date:	2015-03-26
Last modified:	2015-05-15
Release date:	2015-05-20
Identifier:	N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-4-(4H-1,2,4-triazol-4-yl)benzamide

4L2

4L2
Name:	1,4-dimethyl-7-(2-oxopiperidin-1-yl)quinolin-2(1H)-one
Formula:	C16 H18 N2 O2
SMILES:	O=C1CCCCN1c3cc2N(C)C(=O)C=C(C)c2cc3
InChi:	InChI=1S/C16H18N2O2/c1-11-9-16(20)17(2)14-10-12(6-7-13(11)14)18-8-4-3-5-15(18)19/h6-7,9-10H,3-5,8H2,1-2H3
Definition date:	2015-04-05
Last modified:	2015-05-15
Release date:	2015-05-20
Identifier:	1,4-dimethyl-7-(2-oxopiperidin-1-yl)quinolin-2(1H)-one

4L3

4L3
Name:	tert-butyl [(2R,3S)-1-(1,4-dimethyl-2-oxo-1,2-dihydroquinolin-7-yl)-6-oxo-2-phenylpiperidin-3-yl]carbamate
Formula:	C27 H31 N3 O4
SMILES:	CC1=CC(=O)N(C)c2c1ccc(c2)N3C(=O)CCC(C3c4ccccc4)NC(=O)OC(C)(C)C
InChi:	InChI=1S/C27H31N3O4/c1-17-15-24(32)29(5)22-16-19(11-12-20(17)22)30-23(31)14-13-21(28-26(33)34-27(2,3)4)25(30)18-9-7-6-8-10-18/h6-12,15-16,21,25H,13-14H2,1-5H3,(H,28,33)/t21-,25+/m0/s1
Definition date:	2015-04-05
Last modified:	2015-05-15
Release date:	2015-05-20
Identifier:	tert-butyl [(2R,3S)-1-(1,4-dimethyl-2-oxo-1,2-dihydroquinolin-7-yl)-6-oxo-2-phenylpiperidin-3-yl]carbamate

4LN

4LN
Name:	N-[(2R)-10-hydroxy-2,7-dimethyl-1,2,3,4-tetrahydropyrido[1,2-b]indazol-2-yl]-4-(4H-1,2,4-triazol-4-yl)benzamide
Formula:	C22 H22 N6 O2
SMILES:	O=C(NC2(Cc1c3n(nc1CC2)c(ccc3O)C)C)c5ccc(n4cnnc4)cc5
InChi:	InChI=1S/C22H22N6O2/c1-14-3-8-19(29)20-17-11-22(2,10-9-18(17)26-28(14)20)25-21(30)15-4-6-16(7-5-15)27-12-23-24-13-27/h3-8,12-13,29H,9-11H2,1-2H3,(H,25,30)/t22-/m1/s1
Definition date:	2015-04-10
Last modified:	2015-05-15
Release date:	2015-05-20
Identifier:	N-[(2R)-10-hydroxy-2,7-dimethyl-1,2,3,4-tetrahydropyrido[1,2-b]indazol-2-yl]-4-(4H-1,2,4-triazol-4-yl)benzamide

4OV

4OV
Name:	(2R)-2-[(1R)-2-[(2S)-2-amino-2-carboxyethoxy]-1-{[(2R)-2-amino-2-phenylacetyl]amino}-2-oxoethyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
Formula:	C19 H24 N4 O7 S
SMILES:	C(O)(=O)C1=C(C)CSC(N1)C(C(=O)OCC(C(O)=O)N)NC(C(N)c2ccccc2)=O
InChi:	InChI=1S/C19H24N4O7S/c1-9-8-31-16(23-13(9)18(27)28)14(19(29)30-7-11(20)17(25)26)22-15(24)12(21)10-5-3-2-4-6-10/h2-6,11-12,14,16,23H,7-8,20-21H2,1H3,(H,22,24)(H,25,26)(H,27,28)/t11-,12+,14-,16+/m0/s1
Definition date:	2015-04-29
Last modified:	2015-05-15
Release date:	2015-05-20
Identifier:	(2R)-2-[(1R)-2-[(2S)-2-amino-2-carboxyethoxy]-1-{[(2R)-2-amino-2-phenylacetyl]amino}-2-oxoethyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid

IW8

IW8
Name:	1-[(1-acetyl-5-bromo-1H-indol-6-yl)sulfonyl]-N-ethyl-N-(3-methylphenyl)piperidine-4-carboxamide
Formula:	C25 H28 Br N3 O4 S
SMILES:	O=S(=O)(c2cc1n(C(=O)C)ccc1cc2Br)N4CCC(C(=O)N(c3cc(ccc3)C)CC)CC4
InChi:	InChI=1S/C25H28BrN3O4S/c1-4-28(21-7-5-6-17(2)14-21)25(31)19-8-11-27(12-9-19)34(32,33)24-16-23-20(15-22(24)26)10-13-29(23)18(3)30/h5-7,10,13-16,19H,4,8-9,11-12H2,1-3H3
Definition date:	2014-06-17
Last modified:	2015-05-15
Release date:	2015-05-20
Identifier:	1-[(1-acetyl-5-bromo-1H-indol-6-yl)sulfonyl]-N-ethyl-N-(3-methylphenyl)piperidine-4-carboxamide

YPN

YPN
Name:	2-[(5-CHLORO-2-PYRIDYL)SULFANYL]ETHANOL
Formula:	C7 H8 Cl N O S
SMILES:	OCCSc1ccc(Cl)cn1
InChi:	InChI=1S/C7H8ClNOS/c8-6-1-2-7(9-5-6)11-4-3-10/h1-2,5,10H,3-4H2
Definition date:	2015-03-02
Last modified:	2015-05-08
Release date:	2015-05-13
Identifier:	2-(5-chloranylpyridin-2-yl)sulfanylethanol

V2Z

V2Z
Name:	3-PROPYL-5-(3-PYRIDYL)-1H-PYRAZIN-2-ONE
Formula:	C12 H13 N3 O
SMILES:	CCCC1=NC(=CNC1=O)c2cccnc2
InChi:	InChI=1S/C12H13N3O/c1-2-4-10-12(16)14-8-11(15-10)9-5-3-6-13-7-9/h3,5-8H,2,4H2,1H3,(H,14,16)
Definition date:	2015-03-02
Last modified:	2015-05-08
Release date:	2015-05-13
Identifier:	3-propyl-5-pyridin-3-yl-1H-pyrazin-2-one

KJU

KJU
Name:	6-chloro-2H-1,4-benzoxazin-3(4H)-one
Formula:	C8 H6 Cl N O2
SMILES:	Clc2ccc1OCC(=O)Nc1c2
InChi:	InChI=1S/C8H6ClNO2/c9-5-1-2-7-6(3-5)10-8(11)4-12-7/h1-3H,4H2,(H,10,11)
Definition date:	2015-02-12
Last modified:	2015-05-08
Release date:	2015-05-13
Identifier:	6-chloro-2H-1,4-benzoxazin-3(4H)-one

JF6

JF6
Name:	4-PHENYL-1,2,5-OXADIAZOL-3-AMINE
Formula:	C8 H7 N3 O
SMILES:	n1onc(N)c1c2ccccc2
InChi:	InChI=1S/C8H7N3O/c9-8-7(10-12-11-8)6-4-2-1-3-5-6/h1-5H,(H2,9,11)
Definition date:	2015-02-11
Last modified:	2015-05-08
Release date:	2015-05-13
Identifier:	4-phenyl-1,2,5-oxadiazol-3-amine

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