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1VX

1VX
Name:	(1S,2R)-2-{[(1S)-5-methyl-1-[(1-oxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}cyclohexanecarboxylic acid
Formula:	C27 H30 N2 O4
SMILES:	O=C(O)C5CCCCC5C(=O)N2C(c1c(c(ccc1)C)CC2)CN4C(=O)c3ccccc3C4
InChi:	InChI=1S/C27H30N2O4/c1-17-7-6-12-21-19(17)13-14-29(26(31)22-10-4-5-11-23(22)27(32)33)24(21)16-28-15-18-8-2-3-9-20(18)25(28)30/h2-3,6-9,12,22-24H,4-5,10-11,13-16H2,1H3,(H,32,33)/t22-,23+,24-/m1/s1
Definition date:	2013-06-24
Last modified:	2014-02-14
Release date:	2014-02-19
Identifier:	(1S,2R)-2-{[(1S)-5-methyl-1-[(1-oxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}cyclohexanecarboxylic acid

ML6

ML6
Name:	7-({[3-(3-fluorophenyl)propyl]amino}methyl)quinolin-2-amine
Formula:	C19 H20 F N3
SMILES:	Fc1cccc(c1)CCCNCc2cc3nc(ccc3cc2)N
InChi:	InChI=1S/C19H20FN3/c20-17-5-1-3-14(11-17)4-2-10-22-13-15-6-7-16-8-9-19(21)23-18(16)12-15/h1,3,5-9,11-12,22H,2,4,10,13H2,(H2,21,23)
Definition date:	2013-10-09
Last modified:	2014-02-14
Release date:	2014-02-19
Identifier:	7-({[3-(3-fluorophenyl)propyl]amino}methyl)quinolin-2-amine

7I6

7I6
Name:	1-(4-aminobenzyl)-3-[(2S)-4-(methylsulfanyl)-1-{(2R)-2-[2-(methylsulfanyl)phenyl]pyrrolidin-1-yl}-1-oxobutan-2-yl]urea
Formula:	C24 H32 N4 O2 S2
SMILES:	O=C(N2C(c1c(SC)cccc1)CCC2)C(NC(=O)NCc3ccc(N)cc3)CCSC
InChi:	InChI=1S/C24H32N4O2S2/c1-31-15-13-20(27-24(30)26-16-17-9-11-18(25)12-10-17)23(29)28-14-5-7-21(28)19-6-3-4-8-22(19)32-2/h3-4,6,8-12,20-21H,5,7,13-16,25H2,1-2H3,(H2,26,27,30)/t20-,21+/m0/s1
Definition date:	2013-02-15
Last modified:	2014-02-14
Release date:	2014-02-19
Identifier:	1-(4-aminobenzyl)-3-[(2S)-4-(methylsulfanyl)-1-{(2R)-2-[2-(methylsulfanyl)phenyl]pyrrolidin-1-yl}-1-oxobutan-2-yl]urea

53Z

53Z
Name:	1-(4-aminobenzyl)-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]urea
Formula:	C14 H20 N4 O2
SMILES:	O=C(N1CCCC1)CNC(=O)NCc2ccc(N)cc2
InChi:	InChI=1S/C14H20N4O2/c15-12-5-3-11(4-6-12)9-16-14(20)17-10-13(19)18-7-1-2-8-18/h3-6H,1-2,7-10,15H2,(H2,16,17,20)
Definition date:	2013-02-15
Last modified:	2014-02-14
Release date:	2014-02-19
Identifier:	1-(4-aminobenzyl)-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]urea

P5F

P5F
Name:	N-propargylglycine-modified flavin adenine dinucleotide
Formula:	C32 H40 N10 O17 P2
SMILES:	Cc1cc2c(cc1C)n(C=CC=NCC(O)=O)c3C(=O)NC(=O)Nc3n2C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56
InChi:	InChI=1S/C32H40N10O17P2/c1-14-6-16-17(7-15(14)2)41(29-23(30(50)39-32(51)38-29)40(16)5-3-4-34-8-21(45)46)9-18(43)24(47)19(44)10-56-60(52,53)59-61(54,55)57-11-20-25(48)26(49)31(58-20)42-13-37-22-27(33)35-12-36-28(22)42/h3-7,12-13,18-20,24-26,31,43-44,47-49H,8-11H2,1-2H3,(H,45,46)(H,52,53)(H,54,55)(H2,33,35,36)(H2,38,39,50,51)/b5-3+,34-4?/t18-,19+,20+,24-,25+,26+,31+/m0/s1
Definition date:	2013-11-25
Last modified:	2014-02-14
Release date:	2014-02-19
Identifier:	2-[3-[10-[(2S,3S,4R)-5-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-2,3,4-tris(oxidanyl)pentyl]-7,8-dimethyl-2,4-bis(oxidanylidene)-1H-benzo[g]pteridin-5-yl]prop-2-enylideneamino]ethanoic acid

64I

64I
Name:	2,2',3,3',5,5',6,6'-octafluorobiphenyl-4,4'-diol
Formula:	C12 H2 F8 O2
SMILES:	Fc1c(c(F)c(F)c(O)c1F)c2c(F)c(F)c(O)c(F)c2F
InChi:	InChI=1S/C12H2F8O2/c13-3-1(4(14)8(18)11(21)7(3)17)2-5(15)9(19)12(22)10(20)6(2)16/h21-22H
Definition date:	2013-01-04
Last modified:	2014-02-14
Release date:	2014-02-19
Identifier:	2,2',3,3',5,5',6,6'-octafluorobiphenyl-4,4'-diol

671

671
Name:	1-(4-aminobenzyl)-3-{2-[(2R)-2-(naphthalen-1-yl)pyrrolidin-1-yl]-2-oxoethyl}urea
Formula:	C24 H26 N4 O2
SMILES:	O=C(N3C(c1cccc2c1cccc2)CCC3)CNC(=O)NCc4ccc(N)cc4
InChi:	InChI=1S/C24H26N4O2/c25-19-12-10-17(11-13-19)15-26-24(30)27-16-23(29)28-14-4-9-22(28)21-8-3-6-18-5-1-2-7-20(18)21/h1-3,5-8,10-13,22H,4,9,14-16,25H2,(H2,26,27,30)/t22-/m1/s1
Definition date:	2013-02-15
Last modified:	2014-02-14
Release date:	2014-02-19
Identifier:	1-(4-aminobenzyl)-3-{2-[(2R)-2-(naphthalen-1-yl)pyrrolidin-1-yl]-2-oxoethyl}urea

67Z

67Z
Name:	1-(4-aminobenzyl)-3-{2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}urea
Formula:	C22 H28 N4 O4
SMILES:	O=C(N2C(c1c(OC)ccc(OC)c1)CCC2)CNC(=O)NCc3ccc(N)cc3
InChi:	InChI=1S/C22H28N4O4/c1-29-17-9-10-20(30-2)18(12-17)19-4-3-11-26(19)21(27)14-25-22(28)24-13-15-5-7-16(23)8-6-15/h5-10,12,19H,3-4,11,13-14,23H2,1-2H3,(H2,24,25,28)/t19-/m1/s1
Definition date:	2013-02-15
Last modified:	2014-02-14
Release date:	2014-02-19
Identifier:	1-(4-aminobenzyl)-3-{2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}urea

6B4

6B4
Name:	1-(4-aminobenzyl)-3-(2-{(2R)-2-[2-(methylsulfanyl)phenyl]pyrrolidin-1-yl}-2-oxoethyl)urea
Formula:	C21 H26 N4 O2 S
SMILES:	O=C(N2C(c1c(SC)cccc1)CCC2)CNC(=O)NCc3ccc(N)cc3
InChi:	InChI=1S/C21H26N4O2S/c1-28-19-7-3-2-5-17(19)18-6-4-12-25(18)20(26)14-24-21(27)23-13-15-8-10-16(22)11-9-15/h2-3,5,7-11,18H,4,6,12-14,22H2,1H3,(H2,23,24,27)/t18-/m1/s1
Definition date:	2013-02-15
Last modified:	2014-02-14
Release date:	2014-02-19
Identifier:	1-(4-aminobenzyl)-3-(2-{(2R)-2-[2-(methylsulfanyl)phenyl]pyrrolidin-1-yl}-2-oxoethyl)urea

RBN

RBN
Name:	Benzeneruthenium(II) chloride
Formula:	C6 H6 Cl2 Ru
SMILES:	Cl[Ru]65432(Cl)C=1C6=C5C4=C3C=12
InChi:	InChI=1S/C6H6.2ClH.Ru/c1-2-4-6-5-3-1
Definition date:	2013-02-19
Last modified:	2014-02-14
Release date:	2014-02-19
Identifier:	(eta~6~-benzene)(dichloro)ruthenium

728

728
Name:	1-(4-aminobenzyl)-3-{2-[(2R)-2-(2-bromophenyl)pyrrolidin-1-yl]-2-oxoethyl}urea
Formula:	C20 H23 Br N4 O2
SMILES:	O=C(N2C(c1c(Br)cccc1)CCC2)CNC(=O)NCc3ccc(N)cc3
InChi:	InChI=1S/C20H23BrN4O2/c21-17-5-2-1-4-16(17)18-6-3-11-25(18)19(26)13-24-20(27)23-12-14-7-9-15(22)10-8-14/h1-2,4-5,7-10,18H,3,6,11-13,22H2,(H2,23,24,27)/t18-/m1/s1
Definition date:	2013-02-15
Last modified:	2014-02-14
Release date:	2014-02-19
Identifier:	1-(4-aminobenzyl)-3-{2-[(2R)-2-(2-bromophenyl)pyrrolidin-1-yl]-2-oxoethyl}urea

D87

D87
Name:	2-butylfuro[2,3-c]quinolin-4-amine
Formula:	C15 H16 N2 O
SMILES:	n3c1ccccc1c2c(oc(c2)CCCC)c3N
InChi:	InChI=1S/C15H16N2O/c1-2-3-6-10-9-12-11-7-4-5-8-13(11)17-15(16)14(12)18-10/h4-5,7-9H,2-3,6H2,1H3,(H2,16,17)
Definition date:	2013-12-12
Last modified:	2014-02-14
Release date:	2014-02-19
Identifier:	2-butylfuro[2,3-c]quinolin-4-amine

FAK

FAK
Name:	N~6~-(trifluoroacetyl)-L-lysine
Formula:	C8 H13 F3 N2 O3
SMILES:	O=C(O)C(N)CCCCNC(=O)C(F)(F)F
InChi:	InChI=1S/C8H13F3N2O3/c9-8(10,11)7(16)13-4-2-1-3-5(12)6(14)15/h5H,1-4,12H2,(H,13,16)(H,14,15)/t5-/m0/s1
Definition date:	2013-06-13
Last modified:	2014-02-14
Release date:	2014-02-19
Identifier:	N~6~-(trifluoroacetyl)-L-lysine

2FS

2FS
Name:	(1S,2R)-2-{[(1S)-1-[(1-oxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}cyclohexanecarboxylic acid
Formula:	C26 H28 N2 O4
SMILES:	O=C(O)C5CCCCC5C(=O)N2C(c1c(cccc1)CC2)CN4C(=O)c3ccccc3C4
InChi:	InChI=1S/C26H28N2O4/c29-24-20-10-4-2-8-18(20)15-27(24)16-23-19-9-3-1-7-17(19)13-14-28(23)25(30)21-11-5-6-12-22(21)26(31)32/h1-4,7-10,21-23H,5-6,11-16H2,(H,31,32)/t21-,22+,23-/m1/s1
Definition date:	2013-10-10
Last modified:	2014-02-14
Release date:	2014-02-19
Identifier:	(1S,2R)-2-{[(1S)-1-[(1-oxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}cyclohexanecarboxylic acid

2HH

2HH
Name:	1-methyl-N-(pyridin-3-yl)-1H-pyrazole-5-carboxamide
Formula:	C10 H10 N4 O
SMILES:	O=C(Nc1cccnc1)c2ccnn2C
InChi:	InChI=1S/C10H10N4O/c1-14-9(4-6-12-14)10(15)13-8-3-2-5-11-7-8/h2-7H,1H3,(H,13,15)
Definition date:	2013-10-22
Last modified:	2014-02-14
Release date:	2014-02-19
Identifier:	1-methyl-N-(pyridin-3-yl)-1H-pyrazole-5-carboxamide

2HJ

2HJ
Name:	4-({[(4-tert-butylphenyl)sulfonyl]amino}methyl)-N-(pyridin-3-yl)benzamide
Formula:	C23 H25 N3 O3 S
SMILES:	O=C(Nc1cccnc1)c2ccc(cc2)CNS(=O)(=O)c3ccc(cc3)C(C)(C)C
InChi:	InChI=1S/C23H25N3O3S/c1-23(2,3)19-10-12-21(13-11-19)30(28,29)25-15-17-6-8-18(9-7-17)22(27)26-20-5-4-14-24-16-20/h4-14,16,25H,15H2,1-3H3,(H,26,27)
Definition date:	2013-10-22
Last modified:	2014-02-14
Release date:	2014-02-19
Identifier:	4-({[(4-tert-butylphenyl)sulfonyl]amino}methyl)-N-(pyridin-3-yl)benzamide

2HL

2HL
Name:	1-[(1-benzoylpiperidin-4-yl)methyl]-N-(pyridin-3-yl)-1H-benzimidazole-5-carboxamide
Formula:	C26 H25 N5 O2
SMILES:	O=C(c1ccccc1)N5CCC(Cn3c4ccc(C(=O)Nc2cccnc2)cc4nc3)CC5
InChi:	InChI=1S/C26H25N5O2/c32-25(29-22-7-4-12-27-16-22)21-8-9-24-23(15-21)28-18-31(24)17-19-10-13-30(14-11-19)26(33)20-5-2-1-3-6-20/h1-9,12,15-16,18-19H,10-11,13-14,17H2,(H,29,32)
Definition date:	2013-10-22
Last modified:	2014-02-14
Release date:	2014-02-19
Identifier:	1-[(1-benzoylpiperidin-4-yl)methyl]-N-(pyridin-3-yl)-1H-benzimidazole-5-carboxamide

2JF

2JF
Name:	(2S)-2-amino-3-oxopropyl 4-{[(2S)-2-hydroxy-4-methylpentanoyl]amino}butanoate
Formula:	C13 H24 N2 O5
SMILES:	O=CC(N)COC(=O)CCCNC(=O)C(O)CC(C)C
InChi:	InChI=1S/C13H24N2O5/c1-9(2)6-11(17)13(19)15-5-3-4-12(18)20-8-10(14)7-16/h7,9-11,17H,3-6,8,14H2,1-2H3,(H,15,19)/t10-,11+/m1/s1
Definition date:	2013-10-29
Last modified:	2014-02-14
Release date:	2014-02-19
Identifier:	(2S)-2-amino-3-oxopropyl 4-{[(2S)-2-hydroxy-4-methylpentanoyl]amino}butanoate

2JG

2JG
Name:	(2S)-2-amino-3-oxopropyl hexanoate
Formula:	C9 H17 N O3
SMILES:	O=CC(N)COC(=O)CCCCC
InChi:	InChI=1S/C9H17NO3/c1-2-3-4-5-9(12)13-7-8(10)6-11/h6,8H,2-5,7,10H2,1H3/t8-/m1/s1
Definition date:	2013-10-29
Last modified:	2014-02-14
Release date:	2014-02-19
Identifier:	(2S)-2-amino-3-oxopropyl hexanoate

2NR

2NR
Name:	7-(2-fluoro-6-methoxyphenyl)-N-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-2-amine
Formula:	C23 H21 F N2 O5
SMILES:	Fc4cccc(OC)c4c1cccc2nc(oc12)Nc3cc(OC)c(OC)c(OC)c3
InChi:	InChI=1S/C23H21FN2O5/c1-27-17-10-6-8-15(24)20(17)14-7-5-9-16-21(14)31-23(26-16)25-13-11-18(28-2)22(30-4)19(12-13)29-3/h5-12H,1-4H3,(H,25,26)
Definition date:	2013-12-10
Last modified:	2014-02-14
Release date:	2014-02-19
Identifier:	7-(2-fluoro-6-methoxyphenyl)-N-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-2-amine

2NS

2NS
Name:	7-(1H-benzimidazol-7-yl)-N-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-2-amine
Formula:	C23 H20 N4 O4
SMILES:	O(c1cc(cc(OC)c1OC)Nc2nc3cccc(c3o2)c5cccc4ncnc45)C
InChi:	InChI=1S/C23H20N4O4/c1-28-18-10-13(11-19(29-2)22(18)30-3)26-23-27-17-9-5-7-15(21(17)31-23)14-6-4-8-16-20(14)25-12-24-16/h4-12H,1-3H3,(H,24,25)(H,26,27)
Definition date:	2013-12-10
Last modified:	2014-02-14
Release date:	2014-02-19
Identifier:	7-(1H-benzimidazol-7-yl)-N-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-2-amine

1DC

1DC
Name:	3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-(pyridin-4-yl)ethyl]propanamide
Formula:	C18 H18 N4 O2
SMILES:	O=C(NC(c1ccncc1)C)CCC3=Nc2c(cccc2)C(=O)N3
InChi:	InChI=1S/C18H18N4O2/c1-12(13-8-10-19-11-9-13)20-17(23)7-6-16-21-15-5-3-2-4-14(15)18(24)22-16/h2-5,8-12H,6-7H2,1H3,(H,20,23)(H,21,22,24)/t12-/m0/s1
Definition date:	2013-06-17
Last modified:	2014-02-14
Release date:	2014-02-19
Identifier:	3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-(pyridin-4-yl)ethyl]propanamide

1DN

1DN
Name:	7-[5,6-dimethoxy-2-(1,3-thiazol-2-yl)-1H-benzimidazol-1-yl]quinazoline-2,4-diamine
Formula:	C20 H17 N7 O2 S
SMILES:	n1ccsc1c2nc5c(n2c4cc3nc(nc(N)c3cc4)N)cc(OC)c(OC)c5
InChi:	InChI=1S/C20H17N7O2S/c1-28-15-8-13-14(9-16(15)29-2)27(18(24-13)19-23-5-6-30-19)10-3-4-11-12(7-10)25-20(22)26-17(11)21/h3-9H,1-2H3,(H4,21,22,25,26)
Definition date:	2013-07-30
Last modified:	2014-02-14
Release date:	2014-02-19
Identifier:	7-[5,6-dimethoxy-2-(1,3-thiazol-2-yl)-1H-benzimidazol-1-yl]quinazoline-2,4-diamine

26J

26J
Name:	2-(4-(cyclohexylmethyl)piperazin-1-yl)-8-nitro-6-(trifluoromethyl)-4H-benzo[e][1,3]thiazin-4-one, bound form
Formula:	C20 H25 F3 N4 O2 S
SMILES:	FC(F)(F)c2cc(c1SC(=NC(=O)c1c2)N4CCN(CC3CCCCC3)CC4)NO
InChi:	InChI=1S/C20H25F3N4O2S/c21-20(22,23)14-10-15-17(16(11-14)25-29)30-19(24-18(15)28)27-8-6-26(7-9-27)12-13-4-2-1-3-5-13/h10-11,13,25,29H,1-9,12H2
Definition date:	2013-08-30
Last modified:	2014-02-14
Release date:	2014-02-19
Identifier:	2-[4-(cyclohexylmethyl)piperazin-1-yl]-8-(hydroxyamino)-6-(trifluoromethyl)-4H-1,3-benzothiazin-4-one

KV1

KV1
Name:	N-((3R,5S)-1-(benzofuran-3-carbonyl)-5-(ethylcarbamoyl)pyrrolidin-3-yl)-3-ethyl-1-methyl-1H-pyrazole-5-carboxamide
Formula:	C23 H27 N5 O4
SMILES:	O=C(NCC)C4N(C(=O)c1c2ccccc2oc1)CC(NC(=O)c3cc(nn3C)CC)C4
InChi:	InChI=1S/C23H27N5O4/c1-4-14-10-18(27(3)26-14)22(30)25-15-11-19(21(29)24-5-2)28(12-15)23(31)17-13-32-20-9-7-6-8-16(17)20/h6-10,13,15,19H,4-5,11-12H2,1-3H3,(H,24,29)(H,25,30)/t15-,19+/m1/s1
Definition date:	2014-01-29
Last modified:	2014-02-07
Release date:	2014-02-12
Identifier:	(4R)-1-(1-benzofuran-3-ylcarbonyl)-N-ethyl-4-{[(3-ethyl-1-methyl-1H-pyrazol-5-yl)carbonyl]amino}-L-prolinamide

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