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953

953
Name:	5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide
Formula:	C16 H11 Cl F3 N5 O
SMILES:	FC(F)(F)c3ccc(Cl)c(c2c(cc(c1nc(ncc1)N)n2)C(=O)N)c3
InChi:	InChI=1S/C16H11ClF3N5O/c17-10-2-1-7(16(18,19)20)5-8(10)13-9(14(21)26)6-12(24-13)11-3-4-23-15(22)25-11/h1-6,24H,(H2,21,26)(H2,22,23,25)
Definition date:	2014-04-30
Last modified:	2014-07-18
Release date:	2014-07-23
Identifier:	5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide

39Q

39Q
Name:	N-(morpholin-4-ylacetyl)-D-alanyl-N-[(2S,4R)-5-hydroxy-4-methyl-3-oxo-1-phenylpentan-2-yl]-O-methyl-L-tyrosinamide
Formula:	C31 H42 N4 O7
SMILES:	O=C(NC(C(=O)NC(C(=O)NC(C(=O)C(C)CO)Cc1ccccc1)Cc2ccc(OC)cc2)C)CN3CCOCC3
InChi:	InChI=1S/C31H42N4O7/c1-21(20-36)29(38)26(17-23-7-5-4-6-8-23)33-31(40)27(18-24-9-11-25(41-3)12-10-24)34-30(39)22(2)32-28(37)19-35-13-15-42-16-14-35/h4-12,21-22,26-27,36H,13-20H2,1-3H3,(H,32,37)(H,33,40)(H,34,39)/t21-,22-,26+,27+/m1/s1
Definition date:	2014-07-10
Last modified:	2014-07-18
Release date:	2014-07-23
Identifier:	N-(morpholin-4-ylacetyl)-D-alanyl-N-[(2S,4R)-5-hydroxy-4-methyl-3-oxo-1-phenylpentan-2-yl]-O-methyl-L-tyrosinamide

A8T

A8T
Name:	2-{6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]pyridin-3-yl}propan-2-ol
Formula:	C27 H29 N5 O
SMILES:	n1cc(ccc1N5CCN(c3nnc(c2c3cccc2)Cc4ccccc4)CC5)C(O)(C)C
InChi:	InChI=1S/C27H29N5O/c1-27(2,33)21-12-13-25(28-19-21)31-14-16-32(17-15-31)26-23-11-7-6-10-22(23)24(29-30-26)18-20-8-4-3-5-9-20/h3-13,19,33H,14-18H2,1-2H3
Definition date:	2014-06-19
Last modified:	2014-07-18
Release date:	2014-07-23
Identifier:	2-{6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]pyridin-3-yl}propan-2-ol

2TO

2TO
Name:	2-(2-{4-[(6-aminopyridin-3-yl)sulfonyl]piperazin-1-yl}-3,3'-bipyridin-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol
Formula:	C22 H20 F6 N6 O3 S
SMILES:	O=S(=O)(c1ccc(nc1)N)N4CCN(c2ncc(cc2c3cccnc3)C(O)(C(F)(F)F)C(F)(F)F)CC4
InChi:	InChI=1S/C22H20F6N6O3S/c23-21(24,25)20(35,22(26,27)28)15-10-17(14-2-1-5-30-11-14)19(32-12-15)33-6-8-34(9-7-33)38(36,37)16-3-4-18(29)31-13-16/h1-5,10-13,35H,6-9H2,(H2,29,31)
Definition date:	2014-01-30
Last modified:	2014-07-18
Release date:	2014-07-23
Identifier:	2-(2-{4-[(6-aminopyridin-3-yl)sulfonyl]piperazin-1-yl}-3,3'-bipyridin-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol

SG8

SG8
Name:	3-chloro-4,7-difluoro-N-[trans-4-(methylamino)cyclohexyl]-N-[3-(pyridin-4-yl)benzyl]-1-benzothiophene-2-carboxamide
Formula:	C28 H26 Cl F2 N3 O S
SMILES:	Fc1ccc(F)c2sc(c(Cl)c12)C(=O)N(C3CCC(NC)CC3)Cc5cccc(c4ccncc4)c5
InChi:	InChI=1S/C28H26ClF2N3OS/c1-32-20-5-7-21(8-6-20)34(16-17-3-2-4-19(15-17)18-11-13-33-14-12-18)28(35)27-25(29)24-22(30)9-10-23(31)26(24)36-27/h2-4,9-15,20-21,32H,5-8,16H2,1H3/t20-,21-
Definition date:	2014-06-19
Last modified:	2014-07-18
Release date:	2014-07-23
Identifier:	3-chloro-4,7-difluoro-N-[trans-4-(methylamino)cyclohexyl]-N-[3-(pyridin-4-yl)benzyl]-1-benzothiophene-2-carboxamide

B3B

B3B
Name:	2-{(E)-[2-(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl}benzaldehyde
Formula:	C17 H13 N3 O S
SMILES:	O=Cc3c(/C=N/Nc1nc(cs1)c2ccccc2)cccc3
InChi:	InChI=1S/C17H13N3OS/c21-11-15-9-5-4-8-14(15)10-18-20-17-19-16(12-22-17)13-6-2-1-3-7-13/h1-12H,(H,19,20)/b18-10+
Definition date:	2013-08-01
Last modified:	2014-07-18
Release date:	2014-07-23
Identifier:	2-{(E)-[2-(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl}benzaldehyde

S2T

S2T
Name:	(2S)-(acetyloxy)(2-chlorophenyl)ethanoic acid
Formula:	C10 H9 Cl O4
SMILES:	Clc1ccccc1C(OC(=O)C)C(=O)O
InChi:	InChI=1S/C10H9ClO4/c1-6(12)15-9(10(13)14)7-4-2-3-5-8(7)11/h2-5,9H,1H3,(H,13,14)/t9-/m0/s1
Definition date:	2014-01-23
Last modified:	2014-07-18
Release date:	2014-07-23
Identifier:	(2S)-(acetyloxy)(2-chlorophenyl)ethanoic acid

29G

29G
Name:	pyrimido[4,5-d]pyrimidine-2,4-diamine
Formula:	C6 H6 N6
SMILES:	n1cc2c(nc1)nc(nc2N)N
InChi:	InChI=1S/C6H6N6/c7-4-3-1-9-2-10-5(3)12-6(8)11-4/h1-2H,(H4,7,8,9,10,11,12)
Definition date:	2013-09-11
Last modified:	2014-07-11
Release date:	2014-07-16
Identifier:	pyrimido[4,5-d]pyrimidine-2,4-diamine

29H

29H
Name:	2-aminopyrimido[4,5-d]pyrimidin-4(3H)-one
Formula:	C6 H5 N5 O
SMILES:	O=C1c2cncnc2N=C(N)N1
InChi:	InChI=1S/C6H5N5O/c7-6-10-4-3(5(12)11-6)1-8-2-9-4/h1-2H,(H3,7,8,9,10,11,12)
Definition date:	2013-09-11
Last modified:	2014-07-11
Release date:	2014-07-16
Identifier:	2-aminopyrimido[4,5-d]pyrimidin-4(3H)-one

2F2

2F2
Name:	dimethyl ether
Formula:	C2 H6 O
SMILES:	methoxymethane
InChi:	InChI=1S/C2H6O/c1-3-2/h1-2H3
Definition date:	2013-10-04
Last modified:	2014-07-11
Release date:	2014-07-16
Identifier:	dimethyl ether

1RY

1RY
Name:	[[(2R,5S)-5-(4-azanyl-5-fluoranyl-2-oxidanylidene-pyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
Formula:	C8 H13 F N3 O12 P3 S
SMILES:	NC1=NC(=O)N(C=C1F)[CH]2CS[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2
InChi:	InChI=1S/C8H13FN3O12P3S/c9-4-1-12(8(13)11-7(4)10)5-3-28-6(22-5)2-21-26(17,18)24-27(19,20)23-25(14,15)16/h1,5-6H,2-3H2,(H,17,18)(H,19,20)(H2,10,11,13)(H2,14,15,16)/t5-,6+/m0/s1
Definition date:	2013-05-14
Last modified:	2014-07-11
Release date:	2014-07-16
Identifier:	[[(2R,5S)-5-(4-azanyl-5-fluoranyl-2-oxidanylidene-pyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate

1S0

1S0
Name:	4-amino-1-{2-deoxy-5-O-[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-L-erythro-pentofuranosyl}pyrimidin-2(1H)-one
Formula:	C9 H16 N3 O13 P3
SMILES:	O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)CC2O
InChi:	InChI=1S/C9H16N3O13P3/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(23-8)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H,20,21)(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m1/s1
Definition date:	2013-05-14
Last modified:	2014-07-11
Release date:	2014-07-16
Identifier:	4-amino-1-{2-deoxy-5-O-[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-L-erythro-pentofuranosyl}pyrimidin-2(1H)-one

20Q

20Q
Name:	(3S)-3-[(3R)-1-acetylpiperidin-3-yl]-6-chloro-3-(3-chlorobenzyl)-1,3-dihydro-2H-indol-2-one
Formula:	C22 H22 Cl2 N2 O2
SMILES:	O=C(N4CCCC(C2(c1ccc(Cl)cc1NC2=O)Cc3cccc(Cl)c3)C4)C
InChi:	InChI=1S/C22H22Cl2N2O2/c1-14(27)26-9-3-5-16(13-26)22(12-15-4-2-6-17(23)10-15)19-8-7-18(24)11-20(19)25-21(22)28/h2,4,6-8,10-11,16H,3,5,9,12-13H2,1H3,(H,25,28)/t16-,22-/m0/s1
Definition date:	2013-08-13
Last modified:	2014-07-11
Release date:	2014-07-16
Identifier:	(3S)-3-[(3R)-1-acetylpiperidin-3-yl]-6-chloro-3-(3-chlorobenzyl)-1,3-dihydro-2H-indol-2-one

20U

20U
Name:	(2'S,3R,4'S,5'R)-N-(4-carbamoylphenyl)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxamide
Formula:	C30 H29 Cl2 F N4 O3
SMILES:	O=C(N)c1ccc(cc1)NC(=O)C5NC(C2(c3c(NC2=O)cc(Cl)cc3)C5c4cccc(Cl)c4F)CC(C)(C)C
InChi:	InChI=1S/C30H29Cl2FN4O3/c1-29(2,3)14-22-30(19-12-9-16(31)13-21(19)36-28(30)40)23(18-5-4-6-20(32)24(18)33)25(37-22)27(39)35-17-10-7-15(8-11-17)26(34)38/h4-13,22-23,25,37H,14H2,1-3H3,(H2,34,38)(H,35,39)(H,36,40)/t22-,23-,25+,30+/m0/s1
Definition date:	2013-08-13
Last modified:	2014-07-11
Release date:	2014-07-16
Identifier:	(2'S,3R,4'S,5'R)-N-(4-carbamoylphenyl)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxamide

XA2

XA2
Name:	(R)-2-amino-6-borono-2-(1-(3,4-dichlorobenzyl)piperidin-4-yl)hexanoic acid
Formula:	C18 H28 B Cl2 N2 O5
SMILES:	O=C(O)C(N)(C2CCN(Cc1cc(Cl)c(Cl)cc1)CC2)CCCC[B-](O)(O)O
InChi:	InChI=1S/C18H28BCl2N2O5/c20-15-4-3-13(11-16(15)21)12-23-9-5-14(6-10-23)18(22,17(24)25)7-1-2-8-19(26,27)28/h3-4,11,14,26-28H,1-2,5-10,12,22H2,(H,24,25)/q-1/t18-/m1/s1
Definition date:	2014-04-16
Last modified:	2014-07-11
Release date:	2014-07-16
Identifier:	{(5R)-5-amino-5-carboxy-5-[1-(3,4-dichlorobenzyl)piperidin-4-yl]pentyl}(trihydroxy)borate(1-)

CQD

CQD
Name:	6-chloro-7-{[2-(morpholin-4-yl)ethyl]amino}quinoline-5,8-dione
Formula:	C15 H16 Cl N3 O3
SMILES:	ClC=3C(=O)c1cccnc1C(=O)C=3NCCN2CCOCC2
InChi:	InChI=1S/C15H16ClN3O3/c16-11-13(18-4-5-19-6-8-22-9-7-19)15(21)12-10(14(11)20)2-1-3-17-12/h1-3,18H,4-9H2
Definition date:	2012-08-28
Last modified:	2014-07-11
Release date:	2014-07-16
Identifier:	6-chloro-7-{[2-(morpholin-4-yl)ethyl]amino}quinoline-5,8-dione

0NK

0NK
Name:	6,7,8-trimethoxy-N-(pentan-3-yl)quinazolin-4-amine
Formula:	C16 H23 N3 O3
SMILES:	n2c1c(cc(OC)c(OC)c1OC)c(nc2)NC(CC)CC
InChi:	InChI=1S/C16H23N3O3/c1-6-10(7-2)19-16-11-8-12(20-3)14(21-4)15(22-5)13(11)17-9-18-16/h8-10H,6-7H2,1-5H3,(H,17,18,19)
Definition date:	2012-08-16
Last modified:	2014-07-11
Release date:	2014-07-16
Identifier:	6,7,8-trimethoxy-N-(pentan-3-yl)quinazolin-4-amine

0NY

0NY
Name:	7,8-dimethoxy-N-[(2S)-1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]quinazolin-4-amine
Formula:	C17 H21 N5 O2
SMILES:	O(c3ccc2c(ncnc2NC(Cc1cc(nn1)C)C)c3OC)C
InChi:	InChI=1S/C17H21N5O2/c1-10(7-12-8-11(2)21-22-12)20-17-13-5-6-14(23-3)16(24-4)15(13)18-9-19-17/h5-6,8-10H,7H2,1-4H3,(H,21,22)(H,18,19,20)/t10-/m0/s1
Definition date:	2012-08-16
Last modified:	2014-07-11
Release date:	2014-07-16
Identifier:	7,8-dimethoxy-N-[(2S)-1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]quinazolin-4-amine

2WU

2WU
Name:	6-amino-2-(methylamino)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
Formula:	C10 H10 N6 O
SMILES:	O=C2c3cc1nc(NC)nc1cc3N=C(N)N2
InChi:	InChI=1S/C10H10N6O/c1-12-10-14-6-2-4-5(3-7(6)15-10)13-9(11)16-8(4)17/h2-3H,1H3,(H2,12,14,15)(H3,11,13,16,17)
Definition date:	2014-03-21
Last modified:	2014-07-11
Release date:	2014-07-16
Identifier:	6-amino-2-(methylamino)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one

31R

31R
Name:	3-(7-hydroxy-2-oxo-4-phenyl-2H-chromen-6-yl)propanoic acid
Formula:	C18 H14 O5
SMILES:	O=C(O)CCc2c(O)cc1OC(=O)C=C(c1c2)c3ccccc3
InChi:	InChI=1S/C18H14O5/c19-15-10-16-14(8-12(15)6-7-17(20)21)13(9-18(22)23-16)11-4-2-1-3-5-11/h1-5,8-10,19H,6-7H2,(H,20,21)
Definition date:	2014-05-22
Last modified:	2014-07-11
Release date:	2014-07-16
Identifier:	3-(7-hydroxy-2-oxo-4-phenyl-2H-chromen-6-yl)propanoic acid

31T

31T
Name:	4-hydroxy-6-[2-(7-hydroxy-2-oxo-4-phenyl-2H-chromen-6-yl)ethyl]pyridazin-3(2H)-one
Formula:	C21 H16 N2 O5
SMILES:	O=C1C(O)=CC(=NN1)CCc3c(O)cc2OC(=O)C=C(c2c3)c4ccccc4
InChi:	InChI=1S/C21H16N2O5/c24-17-11-19-16(15(10-20(26)28-19)12-4-2-1-3-5-12)8-13(17)6-7-14-9-18(25)21(27)23-22-14/h1-5,8-11,24H,6-7H2,(H,22,25)(H,23,27)
Definition date:	2014-05-22
Last modified:	2014-07-11
Release date:	2014-07-16
Identifier:	4-hydroxy-6-[2-(7-hydroxy-2-oxo-4-phenyl-2H-chromen-6-yl)ethyl]pyridazin-3(2H)-one

35S

35S
Name:	{(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-(6-cyclopropylpyridin-2-yl)propyl]-3-methyl-2-oxopiperidin-3-yl}acetic acid
Formula:	C31 H32 Cl2 N2 O3
SMILES:	O=C(O)CC5(C(=O)N(C(c1nc(ccc1)C2CC2)CC)C(c3ccc(Cl)cc3)C(c4cccc(Cl)c4)C5)C
InChi:	InChI=1S/C31H32Cl2N2O3/c1-3-27(26-9-5-8-25(34-26)19-10-11-19)35-29(20-12-14-22(32)15-13-20)24(21-6-4-7-23(33)16-21)17-31(2,30(35)38)18-28(36)37/h4-9,12-16,19,24,27,29H,3,10-11,17-18H2,1-2H3,(H,36,37)/t24-,27+,29-,31-/m1/s1
Definition date:	2014-06-20
Last modified:	2014-07-11
Release date:	2014-07-16
Identifier:	{(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-(6-cyclopropylpyridin-2-yl)propyl]-3-methyl-2-oxopiperidin-3-yl}acetic acid

36U

36U
Name:	(5S)-2-[(2-chlorophenyl)sulfanyl]-5-(2,6-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one
Formula:	C18 H13 Cl3 O2 S
SMILES:	Clc3ccccc3SC2=C(O)CC(c1c(Cl)cccc1Cl)CC2=O
InChi:	InChI=1S/C18H13Cl3O2S/c19-11-4-1-2-7-16(11)24-18-14(22)8-10(9-15(18)23)17-12(20)5-3-6-13(17)21/h1-7,10,22H,8-9H2/t10-/m0/s1
Definition date:	2014-06-26
Last modified:	2014-07-11
Release date:	2014-07-16
Identifier:	(5S)-2-[(2-chlorophenyl)sulfanyl]-5-(2,6-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one

36V

36V
Name:	trans-2-[(2-nitrophenyl)sulfanyl]-5-phenylcyclohexane-1,3-dione
Formula:	C18 H15 N O4 S
SMILES:	[O-][N+](=O)c3c(SC2C(=O)CC(c1ccccc1)CC2=O)cccc3
InChi:	InChI=1S/C18H15NO4S/c20-15-10-13(12-6-2-1-3-7-12)11-16(21)18(15)24-17-9-5-4-8-14(17)19(22)23/h1-9,13,18H,10-11H2/t13-,18-
Definition date:	2014-06-26
Last modified:	2014-07-11
Release date:	2014-07-16
Identifier:	trans-2-[(2-nitrophenyl)sulfanyl]-5-phenylcyclohexane-1,3-dione

37H

37H
Name:	(5S)-5-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}-N~6~-carbamimidoyl-L-lysine
Formula:	C17 H27 N9 O5
SMILES:	O=C(O)C(N)CCC(CNC(=[N@H])N)CC3OC(n2cnc1c(ncnc12)N)C(O)C3O
InChi:	InChI=1S/C17H27N9O5/c18-8(16(29)30)2-1-7(4-22-17(20)21)3-9-11(27)12(28)15(31-9)26-6-25-10-13(19)23-5-24-14(10)26/h5-9,11-12,15,27-28H,1-4,18H2,(H,29,30)(H2,19,23,24)(H4,20,21,22)/t7-,8-,9+,11+,12+,15+/m0/s1
Definition date:	2014-06-30
Last modified:	2014-07-11
Release date:	2014-07-16
Identifier:	(5S)-5-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}-N~6~-carbamimidoyl-L-lysine

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