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0MB

0MB
Name:	1-(3-PHENYL-1,2,4-THIADIAZOL-5-YL)-1,4-DIAZEPANE
Formula:	C13 H16 N4 S
SMILES:	n1c(snc1c2ccccc2)N3CCCNCC3
InChi:	InChI=1S/C13H16N4S/c1-2-5-11(6-3-1)12-15-13(18-16-12)17-9-4-7-14-8-10-17/h1-3,5-6,14H,4,7-10H2
Definition date:	2012-02-06
Last modified:	2014-09-05
Release date:	2012-12-14
Identifier:	1-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane

ZE8

ZE8
Name:	Zebularine
Formula:	C9 H12 N2 O5
SMILES:	O=C1N=CC=CN1C2OC(C(O)C2O)CO
InChi:	InChI=1S/C9H12N2O5/c12-4-5-6(13)7(14)8(16-5)11-3-1-2-10-9(11)15/h1-3,5-8,12-14H,4H2/t5-,6-,7-,8-/m1/s1
Definition date:	2014-06-03
Last modified:	2014-09-05
Release date:	2014-08-13
Identifier:	1-(beta-D-ribofuranosyl)pyrimidin-2(1H)-one

ZVW

ZVW
Name:	N-[1-(5-{[2-(4-fluorophenoxy)ethyl]sulfanyl}-4-[(4-fluorophenyl)methyl]-4H-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethyl)benzamide
Formula:	C27 H23 F5 N4 O2 S
SMILES:	FC(F)(F)c1ccccc1C(=O)NC(c3nnc(SCCOc2ccc(F)cc2)n3Cc4ccc(F)cc4)C
InChi:	InChI=1S/C27H23F5N4O2S/c1-17(33-25(37)22-4-2-3-5-23(22)27(30,31)32)24-34-35-26(36(24)16-18-6-8-19(28)9-7-18)39-15-14-38-21-12-10-20(29)11-13-21/h2-13,17H,14-16H2,1H3,(H,33,37)/t17-/m0/s1
Definition date:	2013-03-22
Last modified:	2014-09-05
Release date:	2013-05-15
Identifier:	N-{(1S)-1-[4-(4-fluorobenzyl)-5-{[2-(4-fluorophenoxy)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl]ethyl}-2-(trifluoromethyl)benzamide

YSO

YSO
Name:	3-AMINO-1H-INDAZOLE-4-CARBONITRILE
Formula:	C8 H6 N4
SMILES:	N#Cc1cccc2c1c(nn2)N
InChi:	InChI=1S/C8H6N4/c9-4-5-2-1-3-6-7(5)8(10)12-11-6/h1-3H,(H3,10,11,12)
Definition date:	2013-02-04
Last modified:	2014-09-05
Release date:	2013-05-22
Identifier:	3-amino-1H-indazole-4-carbonitrile

V4Z

V4Z
Name:	5-chloranyl-N2-[(1S)-1-(5-fluoranylpyridin-2-yl)ethyl]-N4-(3-propan-2-yloxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine
Formula:	C17 H19 Cl F N7 O
SMILES:	Fc1ccc(nc1)C(Nc2ncc(Cl)c(n2)Nc3cc(OC(C)C)nn3)C
InChi:	InChI=1S/C17H19ClFN7O/c1-9(2)27-15-6-14(25-26-15)23-16-12(18)8-21-17(24-16)22-10(3)13-5-4-11(19)7-20-13/h4-10H,1-3H3,(H3,21,22,23,24,25,26)/t10-/m0/s1
Definition date:	2012-03-28
Last modified:	2014-09-05
Identifier:	5-chloro-N~2~-[(1S)-1-(5-fluoropyridin-2-yl)ethyl]-N~4~-[3-(propan-2-yloxy)-1H-pyrazol-5-yl]pyrimidine-2,4-diamine

UCK

UCK
Name:	(2S,4R)-1-(2-chlorophenyl)carbonyl-N-[(4-chlorophenyl)methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
Formula:	C19 H18 Cl2 N2 O3
SMILES:	O=C(c1ccccc1Cl)N3C(C(=O)NCc2ccc(Cl)cc2)CC(O)C3
InChi:	InChI=1S/C19H18Cl2N2O3/c20-13-7-5-12(6-8-13)10-22-18(25)17-9-14(24)11-23(17)19(26)15-3-1-2-4-16(15)21/h1-8,14,17,24H,9-11H2,(H,22,25)/t14-,17+/m1/s1
Definition date:	2012-08-31
Last modified:	2014-09-05
Release date:	2012-10-19
Identifier:	(4R)-1-(2-chlorobenzoyl)-N-(4-chlorobenzyl)-4-hydroxy-L-prolinamide

WHU

WHU
Name:	2-azanyl-N-[[4-bromanyl-3-(3-chloranyl-5-cyano-phenoxy)-2-fluoranyl-phenyl]methyl]-4-chloranyl-1H-imidazole-5-carboxamide
Formula:	C18 H11 Br Cl2 F N5 O2
SMILES:	O=C(c1c(Cl)nc(N)n1)NCc3ccc(Br)c(Oc2cc(C#N)cc(Cl)c2)c3F
InChi:	InChI=1S/C18H11BrCl2FN5O2/c19-12-2-1-9(7-25-17(28)14-16(21)27-18(24)26-14)13(22)15(12)29-11-4-8(6-23)3-10(20)5-11/h1-5H,7H2,(H,25,28)(H3,24,26,27)
Definition date:	2012-10-14
Last modified:	2014-09-05
Release date:	2013-01-04
Identifier:	2-amino-N-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorobenzyl]-4-chloro-1H-imidazole-5-carboxamide

VL4

VL4
Name:	(2S)-6-[[[2-(cyclobutylmethylcarbamoyl)phenyl]methyl-methyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
Formula:	C27 H32 N2 O7
SMILES:	O=C(NCC1CCC1)c2ccccc2CN(C)Cc4ccc3OC(COc3c4C(=O)O)CCC(=O)O
InChi:	InChI=1S/C27H32N2O7/c1-29(14-18-7-2-3-8-21(18)26(32)28-13-17-5-4-6-17)15-19-9-11-22-25(24(19)27(33)34)35-16-20(36-22)10-12-23(30)31/h2-3,7-9,11,17,20H,4-6,10,12-16H2,1H3,(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-[(cyclobutylmethyl)carbamoyl]benzyl}(methyl)amino]methyl}-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid

XF5

XF5
Name:	4-(PIPERAZIN-1-YL)-1H-INDOLE
Formula:	C12 H15 N3
SMILES:	c2c1c(cccc1nc2)N3CCNCC3
InChi:	InChI=1S/C12H15N3/c1-2-11-10(4-5-14-11)12(3-1)15-8-6-13-7-9-15/h1-5,13-14H,6-9H2
Definition date:	2013-03-01
Last modified:	2014-09-05
Release date:	2013-04-03
Identifier:	4-(piperazin-1-yl)-1H-indole

UDD

UDD
Name:	N-[4-(trifluoromethyl)phenyl]-N-[1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl]pyridin-3-amine
Formula:	C23 H20 F6 N4
SMILES:	FC(F)(F)c1ccc(cc1)N(c2cccnc2)C4CCN(c3ncc(cc3)C(F)(F)F)CC4
InChi:	InChI=1S/C23H20F6N4/c24-22(25,26)16-3-6-18(7-4-16)33(20-2-1-11-30-15-20)19-9-12-32(13-10-19)21-8-5-17(14-31-21)23(27,28)29/h1-8,11,14-15,19H,9-10,12-13H2
Definition date:	2012-12-14
Last modified:	2014-09-05
Release date:	2013-09-25
Identifier:	N-[4-(trifluoromethyl)phenyl]-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}pyridin-3-amine

X0B

X0B
Name:	5-[3-[4-(aminomethyl)phenoxy]propyl]-2-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]-1,3-thiazole-4-carboxylic acid
Formula:	C31 H29 N5 O3 S2
SMILES:	O=C(O)c1nc(sc1CCCOc2ccc(cc2)CN)c3ccc6c(c3)/C(=N/Nc4nc5ccccc5s4)CCC6
InChi:	InChI=1S/C31H29N5O3S2/c32-18-19-10-14-22(15-11-19)39-16-4-9-27-28(30(37)38)34-29(40-27)21-13-12-20-5-3-7-24(23(20)17-21)35-36-31-33-25-6-1-2-8-26(25)41-31/h1-2,6,8,10-15,17H,3-5,7,9,16,18,32H2,(H,33,36)(H,37,38)/b35-24+
Definition date:	2013-02-04
Last modified:	2014-09-05
Release date:	2013-04-24
Identifier:	5-{3-[4-(aminomethyl)phenoxy]propyl}-2-{(8E)-8-[2-(1,3-benzothiazol-2-yl)hydrazinylidene]-5,6,7,8-tetrahydronaphthalen-2-yl}-1,3-thiazole-4-carboxylic acid

YU7

YU7
Name:	1-[(2-chlorophenyl)methyl]-N-hydroxy-4-phenyl-1H-pyrrole-3-carboxamide
Formula:	C18 H15 Cl N2 O2
SMILES:	Clc1ccccc1Cn2cc(c(c2)C(=O)NO)c3ccccc3
InChi:	InChI=1S/C18H15ClN2O2/c19-17-9-5-4-8-14(17)10-21-11-15(13-6-2-1-3-7-13)16(12-21)18(22)20-23/h1-9,11-12,23H,10H2,(H,20,22)
Definition date:	2012-09-27
Last modified:	2014-09-05
Release date:	2013-10-16
Identifier:	1-(2-chlorobenzyl)-N-hydroxy-4-phenyl-1H-pyrrole-3-carboxamide

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

X0P

X0P
Name:	2-methoxy-6-[[[3-[(4-methoxyphenyl)methylcarbamoyl]naphthalen-2-yl]methyl-methyl-amino]methyl]benzoic acid
Formula:	C30 H30 N2 O5
SMILES:	O=C(NCc1ccc(OC)cc1)c2cc4c(cc2CN(C)Cc3cccc(OC)c3C(=O)O)cccc4
InChi:	InChI=1S/C30H30N2O5/c1-32(18-23-9-6-10-27(37-3)28(23)30(34)35)19-24-15-21-7-4-5-8-22(21)16-26(24)29(33)31-17-20-11-13-25(36-2)14-12-20/h4-16H,17-19H2,1-3H3,(H,31,33)(H,34,35)
Definition date:	2013-12-07
Last modified:	2014-09-05
Release date:	2014-01-08
Identifier:	2-methoxy-6-{[({3-[(4-methoxybenzyl)carbamoyl]naphthalen-2-yl}methyl)(methyl)amino]methyl}benzoic acid

X0Q

X0Q
Name:	5-[1-(3-cyanophenyl)-1,2,3-triazol-4-yl]thiophene-2-sulfonamide
Formula:	C13 H9 N5 O2 S2
SMILES:	O=S(=O)(c3sc(c2nnn(c1cc(C#N)ccc1)c2)cc3)N
InChi:	InChI=1S/C13H9N5O2S2/c14-7-9-2-1-3-10(6-9)18-8-11(16-17-18)12-4-5-13(21-12)22(15,19)20/h1-6,8H,(H2,15,19,20)
Definition date:	2013-03-15
Last modified:	2014-09-05
Release date:	2014-01-22
Identifier:	5-[1-(3-cyanophenyl)-1H-1,2,3-triazol-4-yl]thiophene-2-sulfonamide

X0R

X0R
Name:	(R)-3-(4-BROMOBENZYLTHIO)-2-(3-(3-((2,4-DIFLUOROPHENYL)ETHYNYL)BENZOYL)-3-PROPYLUREIDO)PROPANOIC ACID
Formula:	C29 H25 Br F2 N2 O4 S
SMILES:	Brc1ccc(cc1)CSCC(C(=O)O)NC(=O)N(C(=O)c3cccc(C#Cc2ccc(F)cc2F)c3)CCC
InChi:	InChI=1S/C29H25BrF2N2O4S/c1-2-14-34(29(38)33-26(28(36)37)18-39-17-20-7-11-23(30)12-8-20)27(35)22-5-3-4-19(15-22)6-9-21-10-13-24(31)16-25(21)32/h3-5,7-8,10-13,15-16,26H,2,14,17-18H2,1H3,(H,33,38)(H,36,37)/t26-/m0/s1
Definition date:	2013-09-11
Last modified:	2014-09-05
Release date:	2014-02-05
Identifier:	S-(4-bromobenzyl)-N-[{3-[(2,4-difluorophenyl)ethynyl]benzoyl}(propyl)carbamoyl]-L-cysteine

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

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

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

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

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

JEG

JEG
Name:	trans-1-aminocyclobutane-1,3-dicarboxylic acid
Formula:	C6 H9 N O4
SMILES:	O=C(O)C1CC(C(=O)O)(N)C1
InChi:	InChI=1S/C6H9NO4/c7-6(5(10)11)1-3(2-6)4(8)9/h3H,1-2,7H2,(H,8,9)(H,10,11)/t3-,6-
Definition date:	2014-06-12
Last modified:	2014-09-05
Release date:	2014-07-02
Identifier:	trans-1-aminocyclobutane-1,3-dicarboxylic acid

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

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

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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