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2UY

2UY
Name:	(2S)-2-{6'-[(6-aminopyridin-3-yl)sulfonyl]-2'-(phenylamino)-2,3'-bipyridin-5-yl}-1,1,1-trifluoropropan-2-ol
Formula:	C24 H20 F3 N5 O3 S
SMILES:	O=S(=O)(c1ccc(nc1)N)c3nc(c(c2ncc(cc2)C(O)(C)C(F)(F)F)cc3)Nc4ccccc4
InChi:	InChI=1S/C24H20F3N5O3S/c1-23(33,24(25,26)27)15-7-10-19(29-13-15)18-9-12-21(32-22(18)31-16-5-3-2-4-6-16)36(34,35)17-8-11-20(28)30-14-17/h2-14,33H,1H3,(H2,28,30)(H,31,32)/t23-/m0/s1
Definition date:	2014-02-13
Last modified:	2014-07-25
Release date:	2014-07-30
Identifier:	(2S)-2-{6'-[(6-aminopyridin-3-yl)sulfonyl]-2'-(phenylamino)-2,3'-bipyridin-5-yl}-1,1,1-trifluoropropan-2-ol

30Q

30Q
Name:	S-[2-(propanoylamino)ethyl] (2S)-2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]propanethioate (non-preferred name)
Formula:	C27 H39 N O3 S
SMILES:	O=C(SCCNC(=O)CC)C(C3CCC4C2CCC1=CC(=O)C=CC1(C2CCC34C)C)C
InChi:	InChI=1S/C27H39NO3S/c1-5-24(30)28-14-15-32-25(31)17(2)21-8-9-22-20-7-6-18-16-19(29)10-12-26(18,3)23(20)11-13-27(21,22)4/h10,12,16-17,20-23H,5-9,11,13-15H2,1-4H3,(H,28,30)/t17-,20-,21+,22-,23-,26-,27+/m0/s1
Definition date:	2014-05-14
Last modified:	2014-07-25
Release date:	2014-07-30
Identifier:	S-[2-(propanoylamino)ethyl] (2S)-2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]propanethioate (non-preferred name)

LFD

LFD
Name:	(1R)-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl {4-[4-(3,4-dichlorophenyl)piperazin-1-yl]phenyl}carbamate
Formula:	C28 H25 Cl4 N5 O2
SMILES:	Clc1ccc(cc1Cl)N5CCN(c2ccc(cc2)NC(=O)OC(c3ccc(Cl)cc3Cl)Cn4ccnc4)CC5
InChi:	InChI=1S/C28H25Cl4N5O2/c29-19-1-7-23(25(31)15-19)27(17-35-10-9-33-18-35)39-28(38)34-20-2-4-21(5-3-20)36-11-13-37(14-12-36)22-6-8-24(30)26(32)16-22/h1-10,15-16,18,27H,11-14,17H2,(H,34,38)/t27-/m0/s1
Definition date:	2014-01-02
Last modified:	2014-07-25
Release date:	2014-07-30
Identifier:	(1R)-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl {4-[4-(3,4-dichlorophenyl)piperazin-1-yl]phenyl}carbamate

704

704
Name:	N~2~-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N,N-dimethyl-L-alaninamide
Formula:	C16 H16 Cl F N6 O
SMILES:	O=C(N(C)C)C(Nc1nc(ncc1F)c3c2cc(Cl)cnc2nc3)C
InChi:	InChI=1S/C16H16ClFN6O/c1-8(16(25)24(2)3)22-15-12(18)7-21-14(23-15)11-6-20-13-10(11)4-9(17)5-19-13/h4-8H,1-3H3,(H,19,20)(H,21,22,23)/t8-/m0/s1
Definition date:	2013-11-14
Last modified:	2014-07-25
Release date:	2014-07-30
Identifier:	N~2~-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N,N-dimethyl-L-alaninamide

37F

37F
Name:	N-[2-(4-methylpiperazin-1-yl)-5-(quinolin-3-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1,6-dihydropyridine-3-carboxamide
Formula:	C27 H24 F3 N5 O2
SMILES:	FC(F)(F)C1=CC(=O)NC=C1C(=O)Nc5c(N2CCN(C)CC2)ccc(c3cc4ccccc4nc3)c5
InChi:	InChI=1S/C27H24F3N5O2/c1-34-8-10-35(11-9-34)24-7-6-17(19-12-18-4-2-3-5-22(18)31-15-19)13-23(24)33-26(37)20-16-32-25(36)14-21(20)27(28,29)30/h2-7,12-16H,8-11H2,1H3,(H,32,36)(H,33,37)
Definition date:	2014-06-30
Last modified:	2014-07-25
Release date:	2014-07-30
Identifier:	N-[2-(4-methylpiperazin-1-yl)-5-(quinolin-3-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1,6-dihydropyridine-3-carboxamide

25N

25N
Name:	(3,5-di-tert-butylphenyl)boronic acid
Formula:	C14 H23 B O2
SMILES:	OB(O)c1cc(cc(c1)C(C)(C)C)C(C)(C)C
InChi:	InChI=1S/C14H23BO2/c1-13(2,3)10-7-11(14(4,5)6)9-12(8-10)15(16)17/h7-9,16-17H,1-6H3
Definition date:	2013-08-06
Last modified:	2014-07-25
Release date:	2014-07-30
Identifier:	(3,5-di-tert-butylphenyl)boronic acid

2AW

2AW
Name:	6-({(2R,3S)-3-carboxy-2-methyl-3-[(3-oxopropyl)amino]-2-sulfinopropyl}oxy)-6-oxohexanoic acid
Formula:	C14 H23 N O9 S
SMILES:	O=C(OCC(S(=O)O)(C(C(=O)O)NCCC=O)C)CCCCC(=O)O
InChi:	InChI=1S/C14H23NO9S/c1-14(25(22)23,12(13(20)21)15-7-4-8-16)9-24-11(19)6-3-2-5-10(17)18/h8,12,15H,2-7,9H2,1H3,(H,17,18)(H,20,21)(H,22,23)/t12-,14-/m0/s1
Definition date:	2013-09-16
Last modified:	2014-07-25
Release date:	2014-07-30
Identifier:	6-({(2R,3S)-3-carboxy-2-methyl-3-[(3-oxopropyl)amino]-2-sulfinopropyl}oxy)-6-oxohexanoic acid

FJ2

FJ2
Name:	N-[3-(5-chloro-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]acetamide
Formula:	C18 H15 Cl N2 O5
SMILES:	Clc3c(O)cc(O)c(c1noc(c1c2ccc(OC)cc2)NC(=O)C)c3
InChi:	InChI=1S/C18H15ClN2O5/c1-9(22)20-18-16(10-3-5-11(25-2)6-4-10)17(21-26-18)12-7-13(19)15(24)8-14(12)23/h3-8,23-24H,1-2H3,(H,20,22)
Definition date:	2013-08-16
Last modified:	2014-07-25
Release date:	2014-07-30
Identifier:	N-[3-(5-chloro-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]acetamide

FJ3

FJ3
Name:	4-(5-amino-1,2-oxazol-3-yl)-6-(propan-2-yl)benzene-1,3-diol
Formula:	C12 H14 N2 O3
SMILES:	n1oc(cc1c2c(O)cc(O)c(c2)C(C)C)N
InChi:	InChI=1S/C12H14N2O3/c1-6(2)7-3-8(11(16)5-10(7)15)9-4-12(13)17-14-9/h3-6,15-16H,13H2,1-2H3
Definition date:	2013-08-16
Last modified:	2014-07-25
Release date:	2014-07-30
Identifier:	4-(5-amino-1,2-oxazol-3-yl)-6-(propan-2-yl)benzene-1,3-diol

FJ4

FJ4
Name:	1-(5-chloro-2,4-dihydroxyphenyl)-2-(4-methoxyphenyl)ethanone
Formula:	C15 H13 Cl O4
SMILES:	Clc1cc(c(O)cc1O)C(=O)Cc2ccc(OC)cc2
InChi:	InChI=1S/C15H13ClO4/c1-20-10-4-2-9(3-5-10)6-13(17)11-7-12(16)15(19)8-14(11)18/h2-5,7-8,18-19H,6H2,1H3
Definition date:	2013-08-16
Last modified:	2014-07-25
Release date:	2014-07-30
Identifier:	1-(5-chloro-2,4-dihydroxyphenyl)-2-(4-methoxyphenyl)ethanone

FJ5

FJ5
Name:	N-{3-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazol-5-yl}cyclopropanecarboxamide
Formula:	C27 H31 N3 O5
SMILES:	O=C(Nc2onc(c1c(O)cc(O)c(c1)C(C)C)c2c3ccc(cc3)CN4CCOCC4)C5CC5
InChi:	InChI=1S/C27H31N3O5/c1-16(2)20-13-21(23(32)14-22(20)31)25-24(27(35-29-25)28-26(33)19-7-8-19)18-5-3-17(4-6-18)15-30-9-11-34-12-10-30/h3-6,13-14,16,19,31-32H,7-12,15H2,1-2H3,(H,28,33)
Definition date:	2013-08-19
Last modified:	2014-07-25
Release date:	2014-07-30
Identifier:	N-{3-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazol-5-yl}cyclopropanecarboxamide

FJ6

FJ6
Name:	N-{3-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl}cyclopropanecarboxamide
Formula:	C23 H24 N2 O5
SMILES:	O=C(Nc2onc(c1c(O)cc(O)c(c1)C(C)C)c2c3ccc(OC)cc3)C4CC4
InChi:	InChI=1S/C23H24N2O5/c1-12(2)16-10-17(19(27)11-18(16)26)21-20(13-6-8-15(29-3)9-7-13)23(30-25-21)24-22(28)14-4-5-14/h6-12,14,26-27H,4-5H2,1-3H3,(H,24,28)
Definition date:	2013-08-19
Last modified:	2014-07-25
Release date:	2014-07-30
Identifier:	N-{3-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl}cyclopropanecarboxamide

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

KH4

KH4
Name:	S-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] 1H-imidazole-4-carbothioate
Formula:	C15 H25 N4 O8 P S
SMILES:	O=P(O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(=O)c1ncnc1
InChi:	InChI=1S/C15H25N4O8PS/c1-15(2,8-27-28(24,25)26)12(21)13(22)18-4-3-11(20)17-5-6-29-14(23)10-7-16-9-19-10/h7,9,12,21H,3-6,8H2,1-2H3,(H,16,19)(H,17,20)(H,18,22)(H2,24,25,26)/t12-/m0/s1
Definition date:	2014-04-03
Last modified:	2014-07-18
Release date:	2014-07-23
Identifier:	S-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] 1H-imidazole-4-carbothioate

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

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

35V

35V
Name:	4-[(1R)-1-hydroxy-2-({2-[3-methoxy-4-(2-sulfanylethoxy)phenyl]ethyl}amino)ethyl]benzene-1,2-diol
Formula:	C19 H25 N O5 S
SMILES:	O(c1ccc(cc1OC)CCNCC(O)c2ccc(O)c(O)c2)CCS
InChi:	InChI=1S/C19H25NO5S/c1-24-19-10-13(2-5-18(19)25-8-9-26)6-7-20-12-17(23)14-3-4-15(21)16(22)11-14/h2-5,10-11,17,20-23,26H,6-9,12H2,1H3/t17-/m0/s1
Definition date:	2014-06-23
Last modified:	2014-07-18
Release date:	2014-07-23
Identifier:	4-[(1R)-1-hydroxy-2-({2-[3-methoxy-4-(2-sulfanylethoxy)phenyl]ethyl}amino)ethyl]benzene-1,2-diol

1JN

1JN
Name:	1-(4-methoxy-3-methylbenzyl)-1,5,6,7-tetrahydroindeno[5,6-d]imidazole
Formula:	C19 H20 N2 O
SMILES:	n3c1c(cc2c(c1)CCC2)n(c3)Cc4ccc(OC)c(c4)C
InChi:	InChI=1S/C19H20N2O/c1-13-8-14(6-7-19(13)22-2)11-21-12-20-17-9-15-4-3-5-16(15)10-18(17)21/h6-10,12H,3-5,11H2,1-2H3
Definition date:	2013-02-18
Last modified:	2014-07-18
Release date:	2014-07-23
Identifier:	1-(4-methoxy-3-methylbenzyl)-1,5,6,7-tetrahydroindeno[5,6-d]imidazole

1JT

1JT
Name:	1-(4-methoxy-3-methylbenzyl)-5,6,7,8-tetrahydro-1H-naphtho[2,3-d]imidazole
Formula:	C20 H22 N2 O
SMILES:	n3c1c(cc2c(c1)CCCC2)n(c3)Cc4ccc(OC)c(c4)C
InChi:	InChI=1S/C20H22N2O/c1-14-9-15(7-8-20(14)23-2)12-22-13-21-18-10-16-5-3-4-6-17(16)11-19(18)22/h7-11,13H,3-6,12H2,1-2H3
Definition date:	2013-02-21
Last modified:	2014-07-18
Release date:	2014-07-23
Identifier:	1-(4-methoxy-3-methylbenzyl)-5,6,7,8-tetrahydro-1H-naphtho[2,3-d]imidazole

1JU

1JU
Name:	1-(1,3-benzodioxol-5-ylmethyl)-5,6,7,8-tetrahydro-1H-naphtho[2,3-d]imidazole
Formula:	C19 H18 N2 O2
SMILES:	O1c2ccc(cc2OC1)Cn3c4cc5c(cc4nc3)CCCC5
InChi:	InChI=1S/C19H18N2O2/c1-2-4-15-9-17-16(8-14(15)3-1)20-11-21(17)10-13-5-6-18-19(7-13)23-12-22-18/h5-9,11H,1-4,10,12H2
Definition date:	2013-02-21
Last modified:	2014-07-18
Release date:	2014-07-23
Identifier:	1-(1,3-benzodioxol-5-ylmethyl)-5,6,7,8-tetrahydro-1H-naphtho[2,3-d]imidazole

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

5BF

5BF
Name:	(11S)-4,9-dioxo-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-17,22-dioxa-10,30-diazatetracyclo[21.2.2.2~13,16~.1~5,8~]triaconta-1(25),5,7,13,15,23,26,28-octaene-11-carboxamide
Formula:	C36 H37 N3 O6
SMILES:	O=CC(NC(=O)C3NC(=O)c1ccc(n1)C(=O)CCc4ccc(OCCCCOc2ccc(cc2)C3)cc4)Cc5ccccc5
InChi:	InChI=1S/C36H37N3O6/c40-24-28(22-26-6-2-1-3-7-26)37-36(43)33-23-27-10-15-30(16-11-27)45-21-5-4-20-44-29-13-8-25(9-14-29)12-19-34(41)31-17-18-32(38-31)35(42)39-33/h1-3,6-11,13-18,24,28,33,38H,4-5,12,19-23H2,(H,37,43)(H,39,42)/t28-,33-/m0/s1
Definition date:	2014-04-15
Last modified:	2014-07-18
Release date:	2014-07-23
Identifier:	(11S)-4,9-dioxo-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-17,22-dioxa-10,30-diazatetracyclo[21.2.2.2~13,16~.1~5,8~]triaconta-1(25),5,7,13,15,23,26,28-octaene-11-carboxamide

3X2

3X2
Name:	2-[(E)-{2-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene}methyl]benzoic acid
Formula:	C17 H12 Cl N3 O2 S
SMILES:	O=C(O)c3c(/C=N/Nc1nc(cs1)c2ccccc2Cl)cccc3
InChi:	InChI=1S/C17H12ClN3O2S/c18-14-8-4-3-7-13(14)15-10-24-17(20-15)21-19-9-11-5-1-2-6-12(11)16(22)23/h1-10H,(H,20,21)(H,22,23)/b19-9+
Definition date:	2013-08-01
Last modified:	2014-07-18
Release date:	2014-07-23
Identifier:	2-[(E)-{2-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene}methyl]benzoic acid

3XS

3XS
Name:	2-[(E)-{2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]hydrazinylidene}methyl]benzoic acid
Formula:	C18 H15 N3 O3 S
SMILES:	O=C(O)c3c(/C=N/Nc1nc(cs1)c2cccc(OC)c2)cccc3
InChi:	InChI=1S/C18H15N3O3S/c1-24-14-7-4-6-12(9-14)16-11-25-18(20-16)21-19-10-13-5-2-3-8-15(13)17(22)23/h2-11H,1H3,(H,20,21)(H,22,23)/b19-10+
Definition date:	2013-08-01
Last modified:	2014-07-18
Release date:	2014-07-23
Identifier:	2-[(E)-{2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]hydrazinylidene}methyl]benzoic acid

37Y

37Y
Name:	N-(morpholin-4-ylacetyl)-D-alanyl-N-[(2S,4R)-1-cyclohexyl-5-hydroxy-4-methyl-3-oxopentan-2-yl]-O-methyl-L-tyrosinamide
Formula:	C31 H48 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/C31H48N4O7/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/h9-12,21-23,26-27,36H,4-8,13-20H2,1-3H3,(H,32,37)(H,33,40)(H,34,39)/t21-,22-,26+,27+/m1/s1
Definition date:	2014-07-07
Last modified:	2014-07-18
Release date:	2014-07-23
Identifier:	N-(morpholin-4-ylacetyl)-D-alanyl-N-[(2S,4R)-1-cyclohexyl-5-hydroxy-4-methyl-3-oxopentan-2-yl]-O-methyl-L-tyrosinamide

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