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44Z

44Z
Name:	4-[[(4S,5R)-5-(4-chlorophenyl)-4-(3-methoxyphenyl)-2-(4-methoxy-2-propan-2-yloxy-phenyl)-4,5-dihydroimidazol-1-yl]carbonyl]piperazin-2-one
Formula:	C31 H33 Cl N4 O5
SMILES:	COc1cccc(c1)[CH]2N=C(N([CH]2c3ccc(Cl)cc3)C(=O)N4CCNC(=O)C4)c5ccc(OC)cc5OC(C)C
InChi:	InChI=1S/C31H33ClN4O5/c1-19(2)41-26-17-24(40-4)12-13-25(26)30-34-28(21-6-5-7-23(16-21)39-3)29(20-8-10-22(32)11-9-20)36(30)31(38)35-15-14-33-27(37)18-35/h5-13,16-17,19,28-29H,14-15,18H2,1-4H3,(H,33,37)/t28-,29+/m0/s1
Definition date:	2015-03-15
Last modified:	2016-01-22
Release date:	2016-01-27
Identifier:	4-[[(4S,5R)-5-(4-chlorophenyl)-4-(3-methoxyphenyl)-2-(4-methoxy-2-propan-2-yloxy-phenyl)-4,5-dihydroimidazol-1-yl]carbonyl]piperazin-2-one

59T

59T
Name:	8-[(trans-5-amino-1,3-dioxan-2-yl)methyl]-6-[2-chloro-4-(6-methylpyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7(8H)-one
Formula:	C25 H25 Cl N6 O3
SMILES:	n1c(cccc1C)c2ccc(c(c2)Cl)C=3C(=O)N(c4nc(ncc4C=3)NC)CC5OCC(CO5)N
InChi:	InChI=1S/C25H25ClN6O3/c1-14-4-3-5-21(30-14)15-6-7-18(20(26)9-15)19-8-16-10-29-25(28-2)31-23(16)32(24(19)33)11-22-34-12-17(27)13-35-22/h3-10,17,22H,11-13,27H2,1-2H3,(H,28,29,31)/t17-,22-
Definition date:	2015-08-27
Last modified:	2016-01-22
Release date:	2016-01-27
Identifier:	8-[(trans-5-amino-1,3-dioxan-2-yl)methyl]-6-[2-chloro-4-(6-methylpyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7(8H)-one

59U

59U
Name:	6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-8-ethyl-2-{[2-(1-methylpiperidin-4-yl)ethyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one
Formula:	C28 H32 Cl N7 O
SMILES:	c2(ccc(c1cncc(C)n1)cc2Cl)C=5C(N(c4nc(NCCC3CCN(CC3)C)ncc4C=5)CC)=O
InChi:	InChI=1S/C28H32ClN7O/c1-4-36-26-21(16-32-28(34-26)31-10-7-19-8-11-35(3)12-9-19)13-23(27(36)37)22-6-5-20(14-24(22)29)25-17-30-15-18(2)33-25/h5-6,13-17,19H,4,7-12H2,1-3H3,(H,31,32,34)
Definition date:	2015-08-27
Last modified:	2016-01-22
Release date:	2016-01-27
Identifier:	6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-8-ethyl-2-{[2-(1-methylpiperidin-4-yl)ethyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one

5AV

5AV
Name:	5-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
Formula:	C12 H12 Cl N5 S
SMILES:	c1(cc(nc2n1ncc2)Cl)NCc3c(nc(C)s3)C
InChi:	InChI=1S/C12H12ClN5S/c1-7-9(19-8(2)16-7)6-14-12-5-10(13)17-11-3-4-15-18(11)12/h3-5,14H,6H2,1-2H3
Definition date:	2015-08-31
Last modified:	2016-01-22
Release date:	2016-01-27
Identifier:	5-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

5AY

5AY
Name:	N-[(1-methyl-1H-pyrazol-4-yl)methyl]-5-{[(1S,2S)-2-(pyridin-2-yl)cyclopropyl]methoxy}pyrazolo[1,5-a]pyrimidin-7-amine
Formula:	C20 H21 N7 O
SMILES:	c1c(nc3n(c1NCc2cnn(c2)C)ncc3)OCC4C(C4)c5ccccn5
InChi:	InChI=1S/C20H21N7O/c1-26-12-14(11-24-26)10-22-19-9-20(25-18-5-7-23-27(18)19)28-13-15-8-16(15)17-4-2-3-6-21-17/h2-7,9,11-12,15-16,22H,8,10,13H2,1H3/t15-,16+/m1/s1
Definition date:	2015-08-31
Last modified:	2016-01-22
Release date:	2016-01-27
Identifier:	N-[(1-methyl-1H-pyrazol-4-yl)methyl]-5-{[(1S,2S)-2-(pyridin-2-yl)cyclopropyl]methoxy}pyrazolo[1,5-a]pyrimidin-7-amine

17Y

17Y
Name:	(1R,2S)-cyclopentane-1,2-diol
Formula:	C5 H10 O2
SMILES:	OC1CCCC1O
InChi:	InChI=1S/C5H10O2/c6-4-2-1-3-5(4)7/h4-7H,1-3H2/t4-,5+
Definition date:	2012-10-29
Last modified:	2016-01-22
Release date:	2016-01-27
Identifier:	(1R,2S)-cyclopentane-1,2-diol

3E7

3E7
Name:	1-(naphthalen-1-ylsulfonyl)-N-[(1S)-1-phenylpropyl]-1H-indole-5-carboxamide
Formula:	C28 H24 N2 O3 S
SMILES:	O=S(=O)(c2c1ccccc1ccc2)n4c3ccc(cc3cc4)C(=O)NC(c5ccccc5)CC
InChi:	InChI=1S/C28H24N2O3S/c1-2-25(21-10-4-3-5-11-21)29-28(31)23-15-16-26-22(19-23)17-18-30(26)34(32,33)27-14-8-12-20-9-6-7-13-24(20)27/h3-19,25H,2H2,1H3,(H,29,31)/t25-/m0/s1
Definition date:	2014-08-08
Last modified:	2016-01-22
Release date:	2016-01-27
Identifier:	1-(naphthalen-1-ylsulfonyl)-N-[(1S)-1-phenylpropyl]-1H-indole-5-carboxamide

HA6

HA6
Name:	2-(1H-pyrazol-4-yloxy)-3H-pyrido[3,4-d]pyrimidin-4-one
Formula:	C10 H7 N5 O2
SMILES:	O=C1NC(=Nc2cnccc12)Oc3c[nH]nc3
InChi:	InChI=1S/C10H7N5O2/c16-9-7-1-2-11-5-8(7)14-10(15-9)17-6-3-12-13-4-6/h1-5H,(H,12,13)(H,14,15,16)
Definition date:	2015-11-30
Last modified:	2016-01-22
Release date:	2016-01-27
Identifier:	2-(1H-pyrazol-4-yloxy)-3H-pyrido[3,4-d]pyrimidin-4-one

4MX

4MX
Name:	2,4-bis(oxidanyl)-6-pentyl-benzoic acid
Formula:	C12 H16 O4
SMILES:	CCCCCc1cc(O)cc(O)c1C(O)=O
InChi:	InChI=1S/C12H16O4/c1-2-3-4-5-8-6-9(13)7-10(14)11(8)12(15)16/h6-7,13-14H,2-5H2,1H3,(H,15,16)
Definition date:	2015-10-29
Last modified:	2016-01-22
Release date:	2016-01-27
Identifier:	2,4-bis(oxidanyl)-6-pentyl-benzoic acid

4SV

4SV
Name:	3-AMINOPYRIDINE-4-CARBOXYLIC ACID
Formula:	C6 H6 N2 O2
SMILES:	Nc1cnccc1C(O)=O
InChi:	InChI=1S/C6H6N2O2/c7-5-3-8-2-1-4(5)6(9)10/h1-3H,7H2,(H,9,10)
Definition date:	2015-11-27
Last modified:	2016-01-22
Release date:	2016-01-27
Identifier:	3-azanylpyridine-4-carboxylic acid

NSC

NSC
Name:	N,N'-BIS(4-AMINO-2-METHYLQUINOLIN-6-YL)UREA
Formula:	C21 H20 N6 O
SMILES:	c2c1c(N)cc(C)nc1ccc2NC(=O)Nc4cc3c(N)cc(C)nc3cc4
InChi:	InChI=1S/C21H20N6O/c1-11-7-17(22)15-9-13(3-5-19(15)24-11)26-21(28)27-14-4-6-20-16(10-14)18(23)8-12(2)25-20/h3-10H,1-2H3,(H2,22,24)(H2,23,25)(H2,26,27,28)
Definition date:	2003-07-10
Last modified:	2016-01-22
Identifier:	1,3-bis(4-amino-2-methylquinolin-6-yl)urea

6V2

6V2
Name:	(2R)-2-(benzylsulfonylamino)-N-(2-((4-carbamimidoylphenyl)methylamino)-2-oxo-ethyl)-N-methyl-3-phenyl-propanamide
Formula:	C27 H31 N5 O4 S
SMILES:	CN(CC(=O)NCc1ccc(cc1)C(N)=N)C(=O)[CH](Cc2ccccc2)N[S](=O)(=O)Cc3ccccc3
InChi:	InChI=1S/C27H31N5O4S/c1-32(18-25(33)30-17-21-12-14-23(15-13-21)26(28)29)27(34)24(16-20-8-4-2-5-9-20)31-37(35,36)19-22-10-6-3-7-11-22/h2-15,24,31H,16-19H2,1H3,(H3,28,29)(H,30,33)/t24-/m1/s1
Definition date:	2015-03-16
Last modified:	2016-01-22
Release date:	2016-01-27
Identifier:	(2R)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxidanylidene-ethyl]-N-methyl-3-phenyl-2-[(phenylmethyl)sulfonylamino]propanamide

5H2

5H2
Name:	methyl {2-[4-(2-chlorophenyl)-4H-1,2,4-triazol-3-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl}carbamate
Formula:	C22 H17 Cl N4 O3 S
SMILES:	c2cc1c3c(CCOc1cc2NC(=O)OC)cc(s3)c4n(cnn4)c5c(cccc5)Cl
InChi:	InChI=1S/C22H17ClN4O3S/c1-29-22(28)25-14-6-7-15-18(11-14)30-9-8-13-10-19(31-20(13)15)21-26-24-12-27(21)17-5-3-2-4-16(17)23/h2-7,10-12H,8-9H2,1H3,(H,25,28)
Definition date:	2015-09-24
Last modified:	2016-01-22
Release date:	2016-01-27
Identifier:	methyl {2-[4-(2-chlorophenyl)-4H-1,2,4-triazol-3-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl}carbamate

5KR

5KR
Name:	2-({3-[(4-bromophenyl)sulfamoyl]-4-methylbenzoyl}amino)benzoic acid
Formula:	C21 H17 Br N2 O5 S
SMILES:	c1(cc(c(C)cc1)S(=O)(=O)Nc2ccc(cc2)Br)C(=O)Nc3c(cccc3)C(O)=O
InChi:	InChI=1S/C21H17BrN2O5S/c1-13-6-7-14(20(25)23-18-5-3-2-4-17(18)21(26)27)12-19(13)30(28,29)24-16-10-8-15(22)9-11-16/h2-12,24H,1H3,(H,23,25)(H,26,27)
Definition date:	2015-10-14
Last modified:	2016-01-22
Release date:	2016-01-27
Identifier:	2-({3-[(4-bromophenyl)sulfamoyl]-4-methylbenzoyl}amino)benzoic acid

IPJ

IPJ
Name:	4-hydroxy-chalcone
Formula:	C15 H12 O2
SMILES:	Oc1ccc(cc1)C=CC(=O)c2ccccc2
InChi:	InChI=1S/C15H12O2/c16-14-9-6-12(7-10-14)8-11-15(17)13-4-2-1-3-5-13/h1-11,16H/b11-8+
Definition date:	2015-11-27
Last modified:	2016-01-22
Release date:	2016-01-27
Identifier:	(~{E})-3-(4-hydroxyphenyl)-1-phenyl-prop-2-en-1-one

OJA

OJA
Name:	1-(3-(5-FLUORO-1H-INDOL-2-YL)PHENYL)PIPERIDIN-4-YL)(2-(4-ISOPROPYL-PIPERAZIN1-YL)ETHYL)-CARBAMATE
Formula:	C28 H38 F N5
SMILES:	CC(C)N1CCN(CCNC2CCN(CC2)c3cccc(c3)c4[nH]c5ccc(F)cc5c4)CC1
InChi:	InChI=1S/C28H38FN5/c1-21(2)33-16-14-32(15-17-33)13-10-30-25-8-11-34(12-9-25)26-5-3-4-22(19-26)28-20-23-18-24(29)6-7-27(23)31-28/h3-7,18-21,25,30-31H,8-17H2,1-2H3
Definition date:	2016-01-14
Last modified:	2016-01-22
Release date:	2016-01-27
Identifier:	1-[3-(5-fluoranyl-1H-indol-2-yl)phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine

AUY

AUY
Name:	3-[(4-methylthiophen-2-yl)methylamino]pyridine-4-carboxylic acid
Formula:	C12 H12 N2 O2 S
SMILES:	Cc1csc(CNc2cnccc2C(O)=O)c1
InChi:	InChI=1S/C12H12N2O2S/c1-8-4-9(17-7-8)5-14-11-6-13-3-2-10(11)12(15)16/h2-4,6-7,14H,5H2,1H3,(H,15,16)
Definition date:	2015-11-30
Last modified:	2016-01-22
Release date:	2016-01-27
Identifier:	3-[(4-methylthiophen-2-yl)methylamino]pyridine-4-carboxylic acid

MPG

MPG
Name:	[(Z)-octadec-9-enyl] (2R)-2,3-bis(oxidanyl)propanoate
Formula:	C21 H40 O4
SMILES:	CCCCCCCCC=CCCCCCCCCOC(=O)[CH](O)CO
InChi:	InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-21(24)20(23)19-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9-/t20-/m1/s1
Definition date:	2000-04-14
Last modified:	2016-01-21
Identifier:	[(Z)-octadec-9-enyl] (2R)-2,3-bis(oxidanyl)propanoate

YW2

YW2
Name:	(1R,3R,7E,17beta)-17-{(5S)-5-hydroxy-5-[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]dec-1-yl]penta-1,3-diyn-1-yl}-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol
Formula:	C34 H44 O3
SMILES:	C5(C#CC#CC(O)C13CC2CC(C1)CC(C2)C3)C4(CCCC(C4CC5)=[C@H][C@H]=C6CC(O)/C(C(C6)O)=C)C
InChi:	InChI=1S/C34H44O3/c1-22-30(35)17-23(18-31(22)36)9-10-27-6-5-13-33(2)28(11-12-29(27)33)7-3-4-8-32(37)34-19-24-14-25(20-34)16-26(15-24)21-34/h9-10,24-26,28-32,35-37H,1,5-6,11-21H2,2H3/b27-10+/t24-,25+,26-,28-,29-,30+,31+,32+,33+,34-/m0/s1
Definition date:	2015-04-02
Last modified:	2016-01-15
Release date:	2016-01-20
Identifier:	(1R,3R,7E,17beta)-17-{(5S)-5-hydroxy-5-[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]dec-1-yl]penta-1,3-diyn-1-yl}-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol

XEN

XEN
Name:	1-butyl-1,4,5,6-tetrahydropyridine-3-carboxamide
Formula:	C10 H18 N2 O
SMILES:	CCCCN1C=C(CCC1)C(=O)N
InChi:	InChI=1S/C10H18N2O/c1-2-3-6-12-7-4-5-9(8-12)10(11)13/h8H,2-7H2,1H3,(H2,11,13)
Definition date:	2015-07-21
Last modified:	2016-01-15
Release date:	2016-01-20
Identifier:	1-butyl-1,4,5,6-tetrahydropyridine-3-carboxamide

WN6

WN6
Name:	(2S)-2-{[(S)-[(1R)-1-aminoethyl](hydroxy)phosphoryl]methyl}-4-phenylbutanoic acid
Formula:	C13 H20 N O4 P
SMILES:	O=C(O)C(CCc1ccccc1)CP(=O)(O)C(N)C
InChi:	InChI=1S/C13H20NO4P/c1-10(14)19(17,18)9-12(13(15)16)8-7-11-5-3-2-4-6-11/h2-6,10,12H,7-9,14H2,1H3,(H,15,16)(H,17,18)/t10-,12-/m1/s1
Definition date:	2014-12-17
Last modified:	2016-01-15
Release date:	2016-01-20
Identifier:	(2S)-2-{[(S)-[(1R)-1-aminoethyl](hydroxy)phosphoryl]methyl}-4-phenylbutanoic acid

TLV

TLV
Name:	(2~{S})-2-azanyl-3-[4-[3,5-bis(chloranyl)-4-oxidanyl-phenoxy]-3,5-bis(chloranyl)phenyl]propanoic acid
Formula:	C15 H11 Cl4 N O4
SMILES:	N[CH](Cc1cc(Cl)c(Oc2cc(Cl)c(O)c(Cl)c2)c(Cl)c1)C(O)=O
InChi:	InChI=1S/C15H11Cl4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1
Definition date:	2015-12-09
Last modified:	2016-01-15
Release date:	2016-01-20
Identifier:	(2~{S})-2-azanyl-3-[4-[3,5-bis(chloranyl)-4-oxidanyl-phenoxy]-3,5-bis(chloranyl)phenyl]propanoic acid

HHD

HHD
Name:	(3S)-3-HYDROXYHEPTANEDIOIC ACID
Formula:	C7 H12 O5
SMILES:	O=C(O)CC(O)CCCC(=O)O
InChi:	InChI=1S/C7H12O5/c8-5(4-7(11)12)2-1-3-6(9)10/h5,8H,1-4H2,(H,9,10)(H,11,12)/t5-/m0/s1
Definition date:	2014-10-22
Last modified:	2016-01-15
Release date:	2016-01-20
Identifier:	(3S)-3-hydroxyheptanedioic acid

TZ2

TZ2
Name:	~{N}-(2-azidoethyl)-1,2,3,4-tetrahydroacridin-9-amine
Formula:	C15 H17 N5
SMILES:	[N-]=[N+]=NCCNc1c2CCCCc2nc3ccccc13
InChi:	InChI=1S/C15H17N5/c16-20-18-10-9-17-15-11-5-1-3-7-13(11)19-14-8-4-2-6-12(14)15/h1,3,5,7H,2,4,6,8-10H2,(H,17,19)
Definition date:	2015-10-29
Last modified:	2016-01-15
Release date:	2016-01-20
Identifier:	~{N}-(2-azidoethyl)-1,2,3,4-tetrahydroacridin-9-amine

BGQ

BGQ
Name:	2-HYDROXY BUTANE-1,4-DIOL
Formula:	C4 H9 O3
SMILES:	OCC(O)CCO
InChi:	InChI=1S/C4H10O3/c5-2-1-4(7)3-6/h4-7H,1-3H2/t4-/m1/s1
Definition date:	2014-09-29
Last modified:	2016-01-15
Release date:	2016-01-20
Identifier:	(2R)-butane-1,2,4-triol

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