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VM2

VM2
Name:	(1R,2S,3S,4R,5R)-4-(cyclohexylmethylamino)-5-(hydroxymethyl)cyclopentane-1,2,3-triol
Formula:	C13 H25 N O4
SMILES:	OC2C(NCC1CCCCC1)C(C(O)C2O)CO
InChi:	InChI=1S/C13H25NO4/c15-7-9-10(12(17)13(18)11(9)16)14-6-8-4-2-1-3-5-8/h8-18H,1-7H2/t9-,10+,11+,12-,13-/m0/s1
Definition date:	2013-01-17
Last modified:	2014-09-05
Release date:	2014-01-29
Identifier:	(1R,2S,3S,4R,5R)-4-[(cyclohexylmethyl)amino]-5-(hydroxymethyl)cyclopentane-1,2,3-triol

UDO

UDO
Name:	(S)-2-(4-chlorophenyl)-2-pyridin-3-yl-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
Formula:	C24 H21 Cl F3 N3 O
SMILES:	O=C(N2CCN(c1ccc(cc1)C(F)(F)F)CC2)C(c3ccc(Cl)cc3)c4cccnc4
InChi:	InChI=1S/C24H21ClF3N3O/c25-20-7-3-17(4-8-20)22(18-2-1-11-29-16-18)23(32)31-14-12-30(13-15-31)21-9-5-19(6-10-21)24(26,27)28/h1-11,16,22H,12-15H2/t22-/m0/s1
Definition date:	2012-12-14
Last modified:	2014-09-05
Release date:	2013-09-25
Identifier:	(2S)-2-(4-chlorophenyl)-2-(pyridin-3-yl)-1-{4-[4-(trifluoromethyl)phenyl]piperazin-1-yl}ethanone

W2C

W2C
Name:	(2S,4S)-N-[(2S)-1-azanylidene-3-[4-(4-cyanophenyl)phenyl]propan-2-yl]-4-oxidanyl-piperidine-2-carboxamide
Formula:	C22 H24 N4 O2
SMILES:	O=C(NC(C=[N@H])Cc2ccc(c1ccc(C#N)cc1)cc2)C3NCCC(O)C3
InChi:	InChI=1S/C22H24N4O2/c23-13-16-3-7-18(8-4-16)17-5-1-15(2-6-17)11-19(14-24)26-22(28)21-12-20(27)9-10-25-21/h1-8,14,19-21,24-25,27H,9-12H2,(H,26,28)/b24-14+/t19-,20-,21-/m0/s1
Definition date:	2013-10-31
Last modified:	2014-09-05
Release date:	2014-03-19
Identifier:	(2S,4S)-N-[(2S,3E)-1-(4'-cyanobiphenyl-4-yl)-3-iminopropan-2-yl]-4-hydroxypiperidine-2-carboxamide

PHX

PHX
Name:	4-{[(Z)-(5-OXO-2-PHENYL-1,3-OXAZOL-4(5H)-YLIDENE)METHYL]AMINO}BUTANOIC ACID
Formula:	C14 H14 N2 O4
SMILES:	O=C1OC(=NC1=CNCCCC(=O)O)c2ccccc2
InChi:	InChI=1S/C14H14N2O4/c17-12(18)7-4-8-15-9-11-14(19)20-13(16-11)10-5-2-1-3-6-10/h1-3,5-6,9,15H,4,7-8H2,(H,17,18)
Definition date:	2006-04-09
Last modified:	2014-09-05
Identifier:	4-{[(E)-(5-oxo-2-phenyl-1,3-oxazol-4(5H)-ylidene)methyl]amino}butanoic acid

W2E

W2E
Name:	METHYL 4-(4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)BENZOATE
Formula:	C16 H12 N2 O3
SMILES:	O=C(OC)c3ccc(C2=Nc1c(cccc1)C(=O)N2)cc3
InChi:	InChI=1S/C16H12N2O3/c1-21-16(20)11-8-6-10(7-9-11)14-17-13-5-3-2-4-12(13)15(19)18-14/h2-9H,1H3,(H,17,18,19)
Definition date:	2013-06-20
Last modified:	2014-09-05
Release date:	2013-10-30
Identifier:	methyl 4-(4-oxo-3,4-dihydroquinazolin-2-yl)benzoate

K5Q

K5Q
Name:	(2S)-6-[(E)-[(2E)-2-hydroxyimino-3H-inden-1-ylidene]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
Formula:	C22 H19 N O7
SMILES:	O=C(O)c2c(ccc1OC(COc12)CCC(=O)O)C=C4/c3ccccc3CC4=NO
InChi:	InChI=1S/C22H19NO7/c24-19(25)8-6-14-11-29-21-18(30-14)7-5-13(20(21)22(26)27)9-16-15-4-2-1-3-12(15)10-17(16)23-28/h1-5,7,9,14,28H,6,8,10-11H2,(H,24,25)(H,26,27)/b16-9+,23-17+/t14-/m0/s1
Definition date:	2013-11-25
Last modified:	2014-09-05
Release date:	2013-12-04
Identifier:	(2S)-2-(2-carboxyethyl)-6-{(E)-[(2E)-2-(hydroxyimino)-2,3-dihydro-1H-inden-1-ylidene]methyl}-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid

V7H

V7H
Name:	(2S)-2-(3-hydroxy-3-oxopropyl)-6-[[[2-[(phenylmethyl)carbamoyl]phenyl]methylamino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
Formula:	C28 H28 N2 O7
SMILES:	O=C(O)c2c(ccc1OC(COc12)CCC(=O)O)CNCc4ccccc4C(=O)NCc3ccccc3
InChi:	InChI=1S/C28H28N2O7/c31-24(32)13-11-21-17-36-26-23(37-21)12-10-20(25(26)28(34)35)16-29-15-19-8-4-5-9-22(19)27(33)30-14-18-6-2-1-3-7-18/h1-10,12,21,29H,11,13-17H2,(H,30,33)(H,31,32)(H,34,35)/t21-/m0/s1
Definition date:	2013-11-14
Last modified:	2014-09-05
Release date:	2013-12-11
Identifier:	(2S)-6-({[2-(benzylcarbamoyl)benzyl]amino}methyl)-2-(2-carboxyethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid

VMP

VMP
Name:	N-[[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]carbamoyl]naphthalene-2-carboxamide
Formula:	C18 H20 N2 O7
SMILES:	O=C(NC1OC(C(O)C(O)C1O)CO)NC(=O)c3cc2ccccc2cc3
InChi:	InChI=1S/C18H20N2O7/c21-8-12-13(22)14(23)15(24)17(27-12)20-18(26)19-16(25)11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12-15,17,21-24H,8H2,(H2,19,20,25,26)/t12-,13-,14+,15-,17-/m1/s1
Definition date:	2012-11-21
Last modified:	2014-09-05
Release date:	2013-12-11
Identifier:	N-[(naphthalen-2-ylcarbonyl)carbamoyl]-beta-D-glucopyranosylamine

P3J

P3J
Name:	3-(PYRIDIN-3-YL)-1H-PYRAZOL-5-AMINE
Formula:	C8 H8 N4
SMILES:	n1cccc(c1)c2nnc(c2)N
InChi:	InChI=1S/C8H8N4/c9-8-4-7(11-12-8)6-2-1-3-10-5-6/h1-5H,(H3,9,11,12)
Definition date:	2012-10-05
Last modified:	2014-09-05
Release date:	2013-06-26
Identifier:	3-(pyridin-3-yl)-1H-pyrazol-5-amine

PX3

PX3
Name:	5-[[[2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl-prop-2-enyl-amino]methyl]-1,3-benzodioxole-4-carboxylic acid
Formula:	C28 H28 N2 O6
SMILES:	O=C(NCc1ccc(OC)cc1)c2ccccc2CN(C/C=C)Cc3ccc4OCOc4c3C(=O)O
InChi:	InChI=1S/C28H28N2O6/c1-3-14-30(17-21-10-13-24-26(36-18-35-24)25(21)28(32)33)16-20-6-4-5-7-23(20)27(31)29-15-19-8-11-22(34-2)12-9-19/h3-13H,1,14-18H2,2H3,(H,29,31)(H,32,33)
Definition date:	2012-11-21
Last modified:	2014-09-05
Release date:	2012-11-30
Identifier:	5-{[{2-[(4-methoxybenzyl)carbamoyl]benzyl}(prop-2-en-1-yl)amino]methyl}-1,3-benzodioxole-4-carboxylic acid

T6E

T6E
Name:	1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
Formula:	C20 H13 F4 N5 O S
SMILES:	FC(F)(F)c1cc(c(F)cc1)NC(=O)Nc4ccc(c2c3c(ncnc3sc2)N)cc4
InChi:	InChI=1S/C20H13F4N5OS/c21-14-6-3-11(20(22,23)24)7-15(14)29-19(30)28-12-4-1-10(2-5-12)13-8-31-18-16(13)17(25)26-9-27-18/h1-9H,(H2,25,26,27)(H2,28,29,30)
Definition date:	2012-05-03
Last modified:	2014-09-05
Identifier:	1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

NFW

NFW
Name:	(2S)-6-[[[2-(furan-2-ylmethylcarbamoyl)phenyl]methyl-methyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
Formula:	C27 H28 N2 O8
SMILES:	O=C(NCc1occc1)c2ccccc2CN(Cc4ccc3OC(CCC(=O)O)COc3c4C(=O)O)C
InChi:	InChI=1S/C27H28N2O8/c1-29(14-17-5-2-3-7-21(17)26(32)28-13-19-6-4-12-35-19)15-18-8-10-22-25(24(18)27(33)34)36-16-20(37-22)9-11-23(30)31/h2-8,10,12,20H,9,11,13-16H2,1H3,(H,28,32)(H,30,31)(H,33,34)/t20-/m0/s1
Definition date:	2013-11-11
Last modified:	2014-09-05
Release date:	2013-11-20
Identifier:	(2S)-2-(2-carboxyethyl)-6-{[{2-[(furan-2-ylmethyl)carbamoyl]benzyl}(methyl)amino]methyl}-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid

P43

P43
Name:	1-{3-[1-({5-[(2-fluorophenyl)ethynyl]furan-2-yl}carbonyl)piperidin-4-yl]phenyl}methanamine
Formula:	C25 H23 F N2 O2
SMILES:	O=C(c2oc(C#Cc1ccccc1F)cc2)N4CCC(c3cccc(c3)CN)CC4
InChi:	InChI=1S/C25H23FN2O2/c26-23-7-2-1-5-20(23)8-9-22-10-11-24(30-22)25(29)28-14-12-19(13-15-28)21-6-3-4-18(16-21)17-27/h1-7,10-11,16,19H,12-15,17,27H2
Definition date:	2011-11-04
Last modified:	2014-09-05
Identifier:	{4-[3-(aminomethyl)phenyl]piperidin-1-yl}{5-[(2-fluorophenyl)ethynyl]furan-2-yl}methanone

TLH

TLH
Name:	(5R)-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-4-oxidanyl-3-[2,2,2-tris(fluoranyl)ethanoyl]thiophen-2-one
Formula:	C12 H11 F3 O3 S
SMILES:	FC(F)(F)C(=O)C=1C(=O)SC(/C=C(/C=C)C)(C=1O)C
InChi:	InChI=1S/C12H11F3O3S/c1-4-6(2)5-11(3)8(16)7(10(18)19-11)9(17)12(13,14)15/h4-5,16H,1H2,2-3H3/b6-5+/t11-/m1/s1
Definition date:	2013-09-19
Last modified:	2014-09-05
Release date:	2013-10-09
Identifier:	(5R)-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dien-1-yl]-3-(trifluoroacetyl)thiophen-2(5H)-one

YHX

YHX
Name:	4-NITROQUINOLINE 1-OXIDE
Formula:	C9 H6 N2 O3
SMILES:	[O-][N+](=O)c2c1c(cccc1)[n+]([O-])cc2
InChi:	InChI=1S/C9H6N2O3/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6H
Definition date:	2013-05-13
Last modified:	2014-09-05
Release date:	2014-05-28
Identifier:	4-nitroquinoline 1-oxide

NGW

NGW
Name:	(2S,3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-methyl-2,3a,5,6,7,7a-hexahydro-1H-pyrano[3,2-d][1,3]thiazole-6,7-diol
Formula:	C8 H15 N O4 S
SMILES:	O1C(C(O)C(O)C2NC(SC12)C)CO
InChi:	InChI=1S/C8H15NO4S/c1-3-9-5-7(12)6(11)4(2-10)13-8(5)14-3/h3-12H,2H2,1H3/t3-,4+,5+,6+,7+,8+/m0/s1
Definition date:	2012-06-22
Last modified:	2014-09-05
Release date:	2013-07-10
Identifier:	(2S,3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-methylhexahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol

P51

P51
Name:	2-{[4-(diethylamino)piperidin-1-yl]methyl}-6-iodo-4-(3-phenoxyprop-1-yn-1-yl)phenol
Formula:	C25 H31 I N2 O2
SMILES:	Ic2c(O)c(cc(C#CCOc1ccccc1)c2)CN3CCC(N(CC)CC)CC3
InChi:	InChI=1S/C25H31IN2O2/c1-3-28(4-2)22-12-14-27(15-13-22)19-21-17-20(18-24(26)25(21)29)9-8-16-30-23-10-6-5-7-11-23/h5-7,10-11,17-18,22,29H,3-4,12-16,19H2,1-2H3
Definition date:	2012-01-30
Last modified:	2014-09-05
Identifier:	2-{[4-(diethylamino)piperidin-1-yl]methyl}-6-iodo-4-(3-phenoxyprop-1-yn-1-yl)phenol

W4N

W4N
Name:	(1R,4R,5R)-1,4,5-trihydroxy-3-[(1S)-1-hydroxy-2-phenyl]ethylcyclohex-2-ene-1-carboxylic acid
Formula:	C15 H18 O6
SMILES:	O=C(O)C2(O)C=C(C(O)Cc1ccccc1)C(O)C(O)C2
InChi:	InChI=1S/C15H18O6/c16-11(6-9-4-2-1-3-5-9)10-7-15(21,14(19)20)8-12(17)13(10)18/h1-5,7,11-13,16-18,21H,6,8H2,(H,19,20)/t11-,12+,13+,15-/m0/s1
Definition date:	2013-12-17
Last modified:	2014-09-05
Release date:	2014-04-16
Identifier:	(1R,4R,5R)-1,4,5-trihydroxy-3-[(1S)-1-hydroxy-2-phenylethyl]cyclohex-2-ene-1-carboxylic acid

NVU

NVU
Name:	2-(1,2-benzoxazol-3-yl)ethanoic acid
Formula:	C9 H7 N O3
SMILES:	O=C(O)Cc2noc1ccccc12
InChi:	InChI=1S/C9H7NO3/c11-9(12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2,(H,11,12)
Definition date:	2013-01-28
Last modified:	2014-09-05
Release date:	2014-01-22
Identifier:	1,2-benzoxazol-3-ylacetic acid

5PS

5PS
Name:	(R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl)-3,3'-difluoro-(1,1'-biphenyl)-4-carboxamide
Formula:	C29 H22 F2 N4 O2
SMILES:	Fc1cccc(c1)c2ccc(c(F)c2)C(=O)NC(C(=O)Nc3ccncc3)Cc5c4ccccc4nc5
InChi:	InChI=1S/C29H22F2N4O2/c30-21-5-3-4-18(14-21)19-8-9-24(25(31)15-19)28(36)35-27(29(37)34-22-10-12-32-13-11-22)16-20-17-33-26-7-2-1-6-23(20)26/h1-15,17,27,33H,16H2,(H,35,36)(H,32,34,37)/t27-/m1/s1
Definition date:	2013-07-16
Last modified:	2014-09-05
Release date:	2014-01-22
Identifier:	3,3'-difluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]biphenyl-4-carboxamide

TMV

TMV
Name:	THIAMINE-PHOSPHOVANADATE
Formula:	C12 H21 N4 O8 P S V
SMILES:	O=P(O[V](O)(O)(O)O)(O)OCCc1sc[n+](c1C)Cc2c(nc(nc2)C)N
InChi:	InChI=1S/C12H17N4O4PS.4H2O.V/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13
Definition date:	2013-06-05
Last modified:	2014-09-05
Release date:	2013-07-17
Identifier:	For multi-component charged structures, a total zero charge is required!

PKJ

PKJ
Name:	N-(1,3-benzodioxol-5-yl)-2-{[5-(4-methylphenyl)[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl}acetamide
Formula:	C20 H16 N4 O3 S2
SMILES:	O=C(Nc2ccc1OCOc1c2)CSc3nnc4scc(n34)c5ccc(cc5)C
InChi:	InChI=1S/C20H16N4O3S2/c1-12-2-4-13(5-3-12)15-9-28-19-22-23-20(24(15)19)29-10-18(25)21-14-6-7-16-17(8-14)27-11-26-16/h2-9H,10-11H2,1H3,(H,21,25)
Definition date:	2014-05-20
Last modified:	2014-09-05
Release date:	2014-09-03
Identifier:	N-(1,3-benzodioxol-5-yl)-2-{[5-(4-methylphenyl)[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl}acetamide

UGJ

UGJ
Name:	3,6-Diamino-4-(2-chlorophenyl)thieno[2,3-b]pyridine-2,5-dicarbonitrile
Formula:	C15 H8 Cl N5 S
SMILES:	Clc3ccccc3c1c(C#N)c(nc2sc(C#N)c(c12)N)N
InChi:	InChI=1S/C15H8ClN5S/c16-9-4-2-1-3-7(9)11-8(5-17)14(20)21-15-12(11)13(19)10(6-18)22-15/h1-4H,19H2,(H2,20,21)
Definition date:	2012-11-27
Last modified:	2014-09-05
Release date:	2012-12-21
Identifier:	3,6-diamino-4-(2-chlorophenyl)thieno[2,3-b]pyridine-2,5-dicarbonitrile

PKL

PKL
Name:	N-[2-(3-chlorophenyl)ethyl]-3-(4-methylphenyl)imidazo[2,1-b][1,3]thiazole-5-carboxamide
Formula:	C21 H18 Cl N3 O S
SMILES:	Clc1cccc(c1)CCNC(=O)c3cnc4scc(c2ccc(cc2)C)n34
InChi:	InChI=1S/C21H18ClN3OS/c1-14-5-7-16(8-6-14)19-13-27-21-24-12-18(25(19)21)20(26)23-10-9-15-3-2-4-17(22)11-15/h2-8,11-13H,9-10H2,1H3,(H,23,26)
Definition date:	2014-05-21
Last modified:	2014-09-05
Release date:	2014-09-03
Identifier:	N-[2-(3-chlorophenyl)ethyl]-3-(4-methylphenyl)imidazo[2,1-b][1,3]thiazole-5-carboxamide

UGX

UGX
Name:	N-(2,2-dimethylpropyl)-2-[1-oxo-7-(thiophen-3-yl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-4-yl]acetamide
Formula:	C18 H23 N3 O2 S
SMILES:	O=C3c2n(cc(c1ccsc1)c2)C(CC(=O)NCC(C)(C)C)CN3
InChi:	InChI=1S/C18H23N3O2S/c1-18(2,3)11-20-16(22)7-14-8-19-17(23)15-6-13(9-21(14)15)12-4-5-24-10-12/h4-6,9-10,14H,7-8,11H2,1-3H3,(H,19,23)(H,20,22)/t14-/m0/s1
Definition date:	2013-07-29
Last modified:	2014-09-05
Release date:	2013-10-30
Identifier:	N-(2,2-dimethylpropyl)-2-[(4S)-1-oxo-7-(thiophen-3-yl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-4-yl]acetamide

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