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4US

4US
Name:	4-(2-chlorophenyl)-7-[(4-methylpiperazin-1-yl)carbonyl]-9H-carbazole-1-carboxamide
Formula:	C25 H23 Cl N4 O2
SMILES:	c2cc(C(=O)N1CCN(CC1)C)cc3nc5c(c23)c(c4c(cccc4)Cl)ccc5C(=O)N
InChi:	InChI=1S/C25H23ClN4O2/c1-29-10-12-30(13-11-29)25(32)15-6-7-18-21(14-15)28-23-19(24(27)31)9-8-17(22(18)23)16-4-2-3-5-20(16)26/h2-9,14,28H,10-13H2,1H3,(H2,27,31)
Definition date:	2015-06-01
Last modified:	2015-09-18
Release date:	2015-09-23
Identifier:	4-(2-chlorophenyl)-7-[(4-methylpiperazin-1-yl)carbonyl]-9H-carbazole-1-carboxamide

4X7

4X7
Name:	(2-{[(2S)-1-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3-hydroxypropan-2-yl]oxy}ethyl)phosphonic acid
Formula:	C10 H16 N5 O6 P
SMILES:	c12c(C(=O)NC(N)=N1)ncn2CC(OCCP(O)(O)=O)CO
InChi:	InChI=1S/C10H16N5O6P/c11-10-13-8-7(9(17)14-10)12-5-15(8)3-6(4-16)21-1-2-22(18,19)20/h5-6,16H,1-4H2,(H2,18,19,20)(H3,11,13,14,17)/t6-/m0/s1
Definition date:	2015-06-16
Last modified:	2015-09-18
Release date:	2015-09-23
Identifier:	(2-{[(2S)-1-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3-hydroxypropan-2-yl]oxy}ethyl)phosphonic acid

4YA

4YA
Name:	hexyl 2-O-(6-deoxy-alpha-L-galactopyranosyl)-beta-D-galactopyranoside
Formula:	C18 H34 O10
SMILES:	C1(C(O)C(O)C(O)C(O1)C)OC2C(OCCCCCC)OC(CO)C(C2O)O
InChi:	InChI=1S/C18H34O10/c1-3-4-5-6-7-25-18-16(14(23)12(21)10(8-19)27-18)28-17-15(24)13(22)11(20)9(2)26-17/h9-24H,3-8H2,1-2H3/t9-,10+,11+,12-,13+,14-,15-,16+,17-,18+/m0/s1
Definition date:	2015-06-22
Last modified:	2015-09-18
Release date:	2015-09-23
Identifier:	hexyl 2-O-(6-deoxy-alpha-L-galactopyranosyl)-beta-D-galactopyranoside

4YH

4YH
Name:	(2S)-2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile
Formula:	C27 H38 N2 O4
SMILES:	COc1c(OC)ccc(c1)C(C(C)C)(C#N)CCCN(C)CCc2ccc(OC)c(c2)OC
InChi:	InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3/t27-/m0/s1
Definition date:	2015-06-24
Last modified:	2015-09-18
Release date:	2015-09-23
Identifier:	(2S)-2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile

55M

55M
Name:	(4R)-4-[(1R)-1-{[6-(3,4-dimethoxyphenyl)[1,3]thiazolo[5,4-c]pyridin-4-yl]oxy}ethyl]pyrrolidin-2-one
Formula:	C20 H21 N3 O4 S
SMILES:	c24c(cc(c1cc(c(OC)cc1)OC)nc2OC(C3CNC(C3)=O)C)ncs4
InChi:	InChI=1S/C20H21N3O4S/c1-11(13-7-18(24)21-9-13)27-20-19-15(22-10-28-19)8-14(23-20)12-4-5-16(25-2)17(6-12)26-3/h4-6,8,10-11,13H,7,9H2,1-3H3,(H,21,24)/t11-,13-/m1/s1
Definition date:	2015-07-29
Last modified:	2015-09-18
Release date:	2015-09-23
Identifier:	(4R)-4-[(1R)-1-{[6-(3,4-dimethoxyphenyl)[1,3]thiazolo[5,4-c]pyridin-4-yl]oxy}ethyl]pyrrolidin-2-one

55Y

55Y
Name:	(5R)-5-[(1R)-1-{[6-(1-methyl-1H-pyrazol-4-yl)-2,1-benzothiazol-4-yl]oxy}ethyl]-1,3-oxazolidin-2-one
Formula:	C16 H16 N4 O3 S
SMILES:	n4(ncc(c3cc1nscc1c(OC(C2OC(NC2)=O)C)c3)c4)C
InChi:	InChI=1S/C16H16N4O3S/c1-9(15-6-17-16(21)23-15)22-14-4-10(11-5-18-20(2)7-11)3-13-12(14)8-24-19-13/h3-5,7-9,15H,6H2,1-2H3,(H,17,21)/t9-,15-/m1/s1
Definition date:	2015-07-31
Last modified:	2015-09-18
Release date:	2015-09-23
Identifier:	(5R)-5-[(1R)-1-{[6-(1-methyl-1H-pyrazol-4-yl)-2,1-benzothiazol-4-yl]oxy}ethyl]-1,3-oxazolidin-2-one

I37

I37
Name:	4-amino-N-{1-[(cyanomethyl)carbamoyl]cyclohexyl}-3-fluorobenzamide
Formula:	C16 H19 F N4 O2
SMILES:	O=C(NC1(C(=O)NCC#N)CCCCC1)c2ccc(N)c(F)c2
InChi:	InChI=1S/C16H19FN4O2/c17-12-10-11(4-5-13(12)19)14(22)21-16(6-2-1-3-7-16)15(23)20-9-8-18/h4-5,10H,1-3,6-7,9,19H2,(H,20,23)(H,21,22)
Definition date:	2014-12-08
Last modified:	2015-09-18
Release date:	2015-09-23
Identifier:	4-amino-N-{1-[(cyanomethyl)carbamoyl]cyclohexyl}-3-fluorobenzamide

IDQ

IDQ
Name:	1-[[4-(aminomethyl)phenyl]methyl]-2-butyl-imidazo[4,5-c]quinolin-4-amine
Formula:	C22 H25 N5
SMILES:	CCCCc1nc2c(N)nc3ccccc3c2n1Cc4ccc(CN)cc4
InChi:	InChI=1S/C22H25N5/c1-2-3-8-19-26-20-21(17-6-4-5-7-18(17)25-22(20)24)27(19)14-16-11-9-15(13-23)10-12-16/h4-7,9-12H,2-3,8,13-14,23H2,1H3,(H2,24,25)
Definition date:	2015-07-07
Last modified:	2015-09-18
Release date:	2015-09-23
Identifier:	1-[[4-(aminomethyl)phenyl]methyl]-2-butyl-imidazo[4,5-c]quinolin-4-amine

4HJ

4HJ
Name:	O-[(R)-hydroxy{[(3R)-3-hydroxy-4-{[3-({2-[(2-hydroxybenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl]oxy}phosphoryl]-L-serine
Formula:	C21 H32 N3 O11 P S
SMILES:	NC(COP(O)(OCC(C)(C)C(C(NCCC(NCCSC(c1c(cccc1)O)=O)=O)=O)O)=O)C(=O)O
InChi:	InChI=1S/C21H32N3O11PS/c1-21(2,12-35-36(32,33)34-11-14(22)19(29)30)17(27)18(28)24-8-7-16(26)23-9-10-37-20(31)13-5-3-4-6-15(13)25/h3-6,14,17,25,27H,7-12,22H2,1-2H3,(H,23,26)(H,24,28)(H,29,30)(H,32,33)/t14-,17-/m0/s1
Definition date:	2015-09-08
Last modified:	2015-09-18
Release date:	2015-09-23
Identifier:	O-[(R)-hydroxy{[(3R)-3-hydroxy-4-{[3-({2-[(2-hydroxybenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl]oxy}phosphoryl]-L-serine

Y4L

Y4L
Name:	((4-Chlorophenyl)sulfamoyl))dimethylamine
Formula:	C8 H11 Cl N2 O2 S
SMILES:	Clc1ccc(NS(=O)(=O)N(C)C)cc1
InChi:	InChI=1S/C8H11ClN2O2S/c1-11(2)14(12,13)10-8-5-3-7(9)4-6-8/h3-6,10H,1-2H3
Definition date:	2015-02-06
Last modified:	2015-09-12
Release date:	2015-08-26
Identifier:	N'-(4-chlorophenyl)-N,N-dimethylsulfuric diamide

VVX

VVX
Name:	6-(1H-Indol-4-yl)-4-(5-{[4-(1-methylethyl)-1-piperazinyl]methyl}-1,3-oxazol-2-yl)-1H-indazole
Formula:	C26 H28 N6 O
SMILES:	CC(C)N1CCN(CC1)Cc2oc(nc2)c3cc(cc4[nH]ncc34)c5cccc6[nH]ccc56
InChi:	InChI=1S/C26H28N6O/c1-17(2)32-10-8-31(9-11-32)16-19-14-28-26(33-19)22-12-18(13-25-23(22)15-29-30-25)20-4-3-5-24-21(20)6-7-27-24/h3-7,12-15,17,27H,8-11,16H2,1-2H3,(H,29,30)
Definition date:	2015-08-26
Last modified:	2015-09-11
Release date:	2015-09-16
Identifier:	2-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazole

OKO

OKO
Name:	N-[5-[4-(5-{[(2R,6S)-2,6-DIMETHYL-4-MORPHOLINYL]METHYL}-1,3-OXAZOL-2-YL)-1H-INDAZOL-6-YL]-2-(METHYLOXY)-3-PYRIDINYL]METHANESULFONAMIDE
Formula:	C24 H28 N6 O5 S
SMILES:	COc1ncc(cc1N[S](C)(=O)=O)c2cc3[nH]ncc3c(c2)c4oc(CN5C[CH](C)O[CH](C)C5)cn4
InChi:	InChI=1S/C24H28N6O5S/c1-14-11-30(12-15(2)34-14)13-18-9-26-23(35-18)19-5-16(6-21-20(19)10-27-28-21)17-7-22(29-36(4,31)32)24(33-3)25-8-17/h5-10,14-15,29H,11-13H2,1-4H3,(H,27,28)/t14-,15+
Definition date:	2015-08-26
Last modified:	2015-09-11
Release date:	2015-09-16
Identifier:	N-[5-[4-[5-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]-2-methoxy-pyridin-3-yl]methanesulfonamide

2SG

2SG
Name:	guanosine phosphorodithioate
Formula:	C10 H16 N5 O6 P S2
SMILES:	O=C1c2ncn(c2N=C(N)N1)C3OC(C(O)C3O)COP(O)(S)S
InChi:	InChI=1S/C10H16N5O6PS2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(21-9)1-20-22(19,23)24/h2-3,5-6,9,16-17,19,22-24H,1H2,(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
Definition date:	2014-09-22
Last modified:	2015-09-11
Release date:	2015-09-16
Identifier:	5'-O-[hydroxy(disulfanyl)-lambda~5~-phosphanyl]guanosine

3RB

3RB
Name:	(2E,4E,6Z,8E)-3,7-dimethyl-8-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylidene)octa-2,4,6-trienoic acid
Formula:	C21 H24 O2
SMILES:	O=C(O)C=C(C=CC=C(/C=C2/c1c(cccc1)CCCC2)C)C
InChi:	InChI=1S/C21H24O2/c1-16(8-7-9-17(2)15-21(22)23)14-19-12-4-3-10-18-11-5-6-13-20(18)19/h5-9,11,13-15H,3-4,10,12H2,1-2H3,(H,22,23)/b9-7+,16-8-,17-15+,19-14+
Definition date:	2014-10-13
Last modified:	2015-09-11
Release date:	2015-09-16
Identifier:	(2E,4E,6Z,8E)-3,7-dimethyl-8-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylidene)octa-2,4,6-trienoic acid

3SV

3SV
Name:	(3S,7S,8E)-8-[3-ethyl-2-(3-methylbutyl)cyclohex-2-en-1-ylidene]-3,7-dimethyloctanoic acid
Formula:	C23 H40 O2
SMILES:	O=C(O)CC(C)CCCC(C=C1C(=C(CC)CCC1)CCC(C)C)C
InChi:	InChI=1S/C23H40O2/c1-6-20-11-8-12-21(22(20)14-13-17(2)3)15-18(4)9-7-10-19(5)16-23(24)25/h15,17-19H,6-14,16H2,1-5H3,(H,24,25)/b21-15+/t18-,19-/m0/s1
Definition date:	2014-10-21
Last modified:	2015-09-11
Release date:	2015-09-16
Identifier:	(3S,7S,8E)-8-[3-ethyl-2-(3-methylbutyl)cyclohex-2-en-1-ylidene]-3,7-dimethyloctanoic acid

3T2

3T2
Name:	(2E,4E,6Z,8E)-3,7-dimethyl-8-[2-(3-methylbutyl)-3-(propan-2-yl)cyclohex-2-en-1-ylidene]octa-2,4,6-trienoic acid
Formula:	C24 H36 O2
SMILES:	O=C(O)C=C(C=CC=C(/C=C1/C(=C(C(C)C)CCC1)CCC(C)C)C)C
InChi:	InChI=1S/C24H36O2/c1-17(2)13-14-23-21(11-8-12-22(23)18(3)4)15-19(5)9-7-10-20(6)16-24(25)26/h7,9-10,15-18H,8,11-14H2,1-6H3,(H,25,26)/b10-7+,19-9-,20-16+,21-15+
Definition date:	2014-10-22
Last modified:	2015-09-11
Release date:	2015-09-16
Identifier:	(2E,4E,6Z,8E)-3,7-dimethyl-8-[2-(3-methylbutyl)-3-(propan-2-yl)cyclohex-2-en-1-ylidene]octa-2,4,6-trienoic acid

3UL

3UL
Name:	N-[2-(1-piperidinyl)-5-(trifluoromethyl)phenyl]-4-pyridinecarboxamide
Formula:	C18 H18 F3 N3 O
SMILES:	FC(F)(F)c1cc(c(cc1)N2CCCCC2)NC(=O)c3ccncc3
InChi:	InChI=1S/C18H18F3N3O/c19-18(20,21)14-4-5-16(24-10-2-1-3-11-24)15(12-14)23-17(25)13-6-8-22-9-7-13/h4-9,12H,1-3,10-11H2,(H,23,25)
Definition date:	2014-11-05
Last modified:	2015-09-11
Release date:	2015-09-16
Identifier:	N-[2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl]pyridine-4-carboxamide

41B

41B
Name:	1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-(tetrahydro-2H-pyran-4-ylamino)pyrimidin-4-yl]pyridin-2(1H)-one
Formula:	C22 H22 Cl F N4 O3
SMILES:	Clc1ccc(cc1F)C(N2C(=O)C=C(C=C2)c3nc(ncc3)NC4CCOCC4)CO
InChi:	InChI=1S/C22H22ClFN4O3/c23-17-2-1-15(11-18(17)24)20(13-29)28-8-4-14(12-21(28)30)19-3-7-25-22(27-19)26-16-5-9-31-10-6-16/h1-4,7-8,11-12,16,20,29H,5-6,9-10,13H2,(H,25,26,27)/t20-/m1/s1
Definition date:	2015-01-08
Last modified:	2015-09-11
Release date:	2015-09-16
Identifier:	1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-(tetrahydro-2H-pyran-4-ylamino)pyrimidin-4-yl]pyridin-2(1H)-one

48C

48C
Name:	5'-(D-alanylamino)-5'-deoxyuridine
Formula:	C12 H18 N4 O6
SMILES:	O=C1NC(=O)N(C=C1)C2OC(C(O)C2O)CNC(=O)C(N)C
InChi:	InChI=1S/C12H18N4O6/c1-5(13)10(20)14-4-6-8(18)9(19)11(22-6)16-3-2-7(17)15-12(16)21/h2-3,5-6,8-9,11,18-19H,4,13H2,1H3,(H,14,20)(H,15,17,21)/t5-,6-,8-,9-,11-/m1/s1
Definition date:	2015-02-12
Last modified:	2015-09-11
Release date:	2015-09-16
Identifier:	5'-(D-alanylamino)-5'-deoxyuridine

48E

48E
Name:	5'-deoxy-5'-{[(2R)-3-hydroxy-2-(4-phenyl-1H-1,2,3-triazol-1-yl)propanoyl]amino}uridine
Formula:	C20 H22 N6 O7
SMILES:	O=C1NC(=O)N(C=C1)C2OC(C(O)C2O)CNC(=O)C(n4nnc(c3ccccc3)c4)CO
InChi:	InChI=1S/C20H22N6O7/c27-10-13(26-9-12(23-24-26)11-4-2-1-3-5-11)18(31)21-8-14-16(29)17(30)19(33-14)25-7-6-15(28)22-20(25)32/h1-7,9,13-14,16-17,19,27,29-30H,8,10H2,(H,21,31)(H,22,28,32)/t13-,14-,16-,17-,19-/m1/s1
Definition date:	2015-02-12
Last modified:	2015-09-11
Release date:	2015-09-16
Identifier:	5'-deoxy-5'-{[(2R)-3-hydroxy-2-(4-phenyl-1H-1,2,3-triazol-1-yl)propanoyl]amino}uridine

48O

48O
Name:	5'-deoxy-5'-{[(2S)-2-(triaza-1,2-dien-2-ium-1-yl)propanoyl]amino}uridine
Formula:	C12 H17 N6 O6
SMILES:	O=C1NC(=O)N(C=C1)C2OC(C(O)C2O)CNC(=O)C(/N=[N+]=[N@H])C
InChi:	InChI=1S/C12H16N6O6/c1-5(16-17-13)10(22)14-4-6-8(20)9(21)11(24-6)18-3-2-7(19)15-12(18)23/h2-3,5-6,8-9,11,13,20-21H,4H2,1H3,(H-,14,15,19,22,23)/p+1/t5-,6+,8+,9+,11+/m0/s1
Definition date:	2015-02-12
Last modified:	2015-09-11
Release date:	2015-09-16
Identifier:	5'-deoxy-5'-{[(2S)-2-(triaza-1,2-dien-2-ium-1-yl)propanoyl]amino}uridine

49D

49D
Name:	6-{[(1S)-1-(4-chlorophenyl)ethyl]amino}-1-cyclopentyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
Formula:	C18 H20 Cl N5 O
SMILES:	Clc1ccc(cc1)C(NC2=Nc3c(C(=O)N2)cnn3C4CCCC4)C
InChi:	InChI=1S/C18H20ClN5O/c1-11(12-6-8-13(19)9-7-12)21-18-22-16-15(17(25)23-18)10-20-24(16)14-4-2-3-5-14/h6-11,14H,2-5H2,1H3,(H2,21,22,23,25)/t11-/m0/s1
Definition date:	2015-02-16
Last modified:	2015-09-11
Release date:	2015-09-16
Identifier:	6-{[(1S)-1-(4-chlorophenyl)ethyl]amino}-1-cyclopentyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one

49E

49E
Name:	6-{[(1R)-1-(4-chlorophenyl)ethyl]amino}-1-cyclopentyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
Formula:	C18 H20 Cl N5 O
SMILES:	Clc1ccc(cc1)C(NC2=Nc3c(C(=O)N2)cnn3C4CCCC4)C
InChi:	InChI=1S/C18H20ClN5O/c1-11(12-6-8-13(19)9-7-12)21-18-22-16-15(17(25)23-18)10-20-24(16)14-4-2-3-5-14/h6-11,14H,2-5H2,1H3,(H2,21,22,23,25)/t11-/m1/s1
Definition date:	2015-02-16
Last modified:	2015-09-11
Release date:	2015-09-16
Identifier:	6-{[(1R)-1-(4-chlorophenyl)ethyl]amino}-1-cyclopentyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one

55S

55S
Name:	6-(cyclohexylmethoxy)-N-[4-(ethylsulfonyl)phenyl]-9H-purin-2-amine
Formula:	C20 H25 N5 O3 S
SMILES:	c4c(Nc3nc1ncnc1c(OCC2CCCCC2)n3)ccc(c4)S(=O)(CC)=O
InChi:	InChI=1S/C20H25N5O3S/c1-2-29(26,27)16-10-8-15(9-11-16)23-20-24-18-17(21-13-22-18)19(25-20)28-12-14-6-4-3-5-7-14/h8-11,13-14H,2-7,12H2,1H3,(H2,21,22,23,24,25)
Definition date:	2015-07-30
Last modified:	2015-09-11
Release date:	2015-09-16
Identifier:	6-(cyclohexylmethoxy)-N-[4-(ethylsulfonyl)phenyl]-9H-purin-2-amine

55U

55U
Name:	N-{7-[4-(dimethylamino)phenyl]-1,6-naphthyridin-5-yl}propane-1,3-diamine
Formula:	C19 H23 N5
SMILES:	c3(c1ccc(N(C)C)cc1)cc2c(cccn2)c(n3)NCCCN
InChi:	InChI=1S/C19H23N5/c1-24(2)15-8-6-14(7-9-15)17-13-18-16(5-3-11-21-18)19(23-17)22-12-4-10-20/h3,5-9,11,13H,4,10,12,20H2,1-2H3,(H,22,23)
Definition date:	2015-07-30
Last modified:	2015-09-11
Release date:	2015-09-16
Identifier:	N-{7-[4-(dimethylamino)phenyl]-1,6-naphthyridin-5-yl}propane-1,3-diamine

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