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409

409
Name:	N-{[3-(4-aminoquinazolin-7-yl)phenyl]sulfonyl}-L-threoninamide
Formula:	C18 H19 N5 O4 S
SMILES:	O=C(NS(=O)(=O)c3cccc(c2ccc1c(ncnc1N)c2)c3)C(N)C(O)C
InChi:	InChI=1S/C18H19N5O4S/c1-10(24)16(19)18(25)23-28(26,27)13-4-2-3-11(7-13)12-5-6-14-15(8-12)21-9-22-17(14)20/h2-10,16,24H,19H2,1H3,(H,23,25)(H2,20,21,22)/t10-,16+/m1/s1
Definition date:	2012-11-19
Last modified:	2013-09-13
Release date:	2013-09-18
Identifier:	N-{[3-(4-aminoquinazolin-7-yl)phenyl]sulfonyl}-L-threoninamide

O74

O74
Name:	6-[4-(2-chloroanilino)-1H-quinazolin-2-ylidene]cyclohexa-2,4-dien-1-one
Formula:	C20 H14 Cl N3 O
SMILES:	Clc1ccccc1NC4=NC(=C2C=CC=CC2=O)Nc3ccccc34
InChi:	InChI=1S/C20H14ClN3O/c21-15-9-3-5-11-17(15)23-19-13-7-1-4-10-16(13)22-20(24-19)14-8-2-6-12-18(14)25/h1-12,22H,(H,23,24)/b20-14-
Definition date:	2013-05-17
Last modified:	2013-09-13
Release date:	2013-09-18
Identifier:	(6Z)-6-{4-[(2-chlorophenyl)amino]quinazolin-2(1H)-ylidene}cyclohexa-2,4-dien-1-one

A1L

A1L
Name:	[2-[[(2S)-1-[bis(phenylmethyl)amino]-5-[[N-(methylcarbamoyl)carbamimidoyl]amino]-1-oxidanylidene-pentan-2-yl]amino]-2-oxidanylidene-ethyl]-diazonio-azanide
Formula:	C24 H31 N9 O3
SMILES:	N#[N+][N-]CC(=O)NC(C(=O)N(Cc1ccccc1)Cc2ccccc2)CCCNC(=[N@H])NC(=O)NC
InChi:	InChI=1S/C24H31N9O3/c1-27-24(36)31-23(25)28-14-8-13-20(30-21(34)15-29-32-26)22(35)33(16-18-9-4-2-5-10-18)17-19-11-6-3-7-12-19/h2-7,9-12,20H,8,13-17H2,1H3,(H,30,34)(H4,25,27,28,31,36)/t20-/m0/s1
Definition date:	2013-06-25
Last modified:	2013-09-13
Release date:	2013-09-18
Identifier:	N~2~-(azidoacetyl)-N,N-dibenzyl-N~5~-[N-(methylcarbamoyl)carbamimidoyl]-L-ornithinamide

Q13

Q13
Name:	6,6'-{[(2S,3S)-2-aminobutane-1,3-diyl]bis(oxymethanediyl)}bis(4-methylpyridin-2-amine)
Formula:	C18 H27 N5 O2
SMILES:	n1c(N)cc(cc1COCC(N)C(OCc2nc(N)cc(c2)C)C)C
InChi:	InChI=1S/C18H27N5O2/c1-11-4-14(22-17(20)6-11)8-24-10-16(19)13(3)25-9-15-5-12(2)7-18(21)23-15/h4-7,13,16H,8-10,19H2,1-3H3,(H2,20,22)(H2,21,23)/t13-,16-/m0/s1
Definition date:	2013-04-25
Last modified:	2013-09-13
Release date:	2013-09-18
Identifier:	6,6'-{[(2S,3S)-2-aminobutane-1,3-diyl]bis(oxymethanediyl)}bis(4-methylpyridin-2-amine)

Q14

Q14
Name:	6-[({(2S)-1-amino-4-[(6-amino-4-methylpyridin-2-yl)methoxy]butan-2-yl}oxy)methyl]-4-methylpyridin-2-amine
Formula:	C18 H27 N5 O2
SMILES:	n1c(N)cc(cc1COCCC(OCc2nc(N)cc(c2)C)CN)C
InChi:	InChI=1S/C18H27N5O2/c1-12-5-14(22-17(20)7-12)10-24-4-3-16(9-19)25-11-15-6-13(2)8-18(21)23-15/h5-8,16H,3-4,9-11,19H2,1-2H3,(H2,20,22)(H2,21,23)/t16-/m0/s1
Definition date:	2013-04-25
Last modified:	2013-09-13
Release date:	2013-09-18
Identifier:	6-[({(2S)-1-amino-4-[(6-amino-4-methylpyridin-2-yl)methoxy]butan-2-yl}oxy)methyl]-4-methylpyridin-2-amine

QUB

QUB
Name:	(E)-N-(prop-2-en-1-yloxy)-1-(quinolin-4-yl)methanimine
Formula:	C13 H12 N2 O
SMILES:	O(N=Cc1c2ccccc2ncc1)CC=C
InChi:	InChI=1S/C13H12N2O/c1-2-9-16-15-10-11-7-8-14-13-6-4-3-5-12(11)13/h2-8,10H,1,9H2/b15-10+
Definition date:	2013-06-25
Last modified:	2013-09-13
Release date:	2013-09-18
Identifier:	(E)-N-(prop-2-en-1-yloxy)-1-(quinolin-4-yl)methanimine

36E

36E
Name:	2-(trifluoromethyl)-1H-benzimidazole
Formula:	C8 H5 F3 N2
SMILES:	FC(F)(F)c2nc1ccccc1n2
InChi:	InChI=1S/C8H5F3N2/c9-8(10,11)7-12-5-3-1-2-4-6(5)13-7/h1-4H,(H,12,13)
Definition date:	2013-05-20
Last modified:	2013-09-13
Release date:	2013-09-18
Identifier:	2-(trifluoromethyl)-1H-benzimidazole

36I

36I
Name:	4-(2-phenylthieno[3,2-d]pyrimidin-4-yl)morpholine
Formula:	C16 H15 N3 O S
SMILES:	n1c(c3sccc3nc1c2ccccc2)N4CCOCC4
InChi:	InChI=1S/C16H15N3OS/c1-2-4-12(5-3-1)15-17-13-6-11-21-14(13)16(18-15)19-7-9-20-10-8-19/h1-6,11H,7-10H2
Definition date:	2013-05-20
Last modified:	2013-09-13
Release date:	2013-09-18
Identifier:	4-(morpholin-4-yl)-2-phenylthieno[3,2-d]pyrimidine

ST7

ST7
Name:	N,N-dibenzyl-N~5~-[N-(methylcarbamoyl)carbamimidoyl]-N~2~-{[5-({[(E)-(quinolin-4-ylmethylidene)amino]oxy}methyl)-1H-1,2,3-triazol-1-yl]acetyl}-L-ornithinamide
Formula:	C37 H41 N11 O4
SMILES:	O=C(NC(C(=O)N(Cc1ccccc1)Cc2ccccc2)CCCNC(=[N@H])NC(=O)NC)Cn3nncc3CON=Cc4c5ccccc5ncc4
InChi:	InChI=1S/C37H41N11O4/c1-39-37(51)45-36(38)41-19-10-17-33(35(50)47(23-27-11-4-2-5-12-27)24-28-13-6-3-7-14-28)44-34(49)25-48-30(22-42-46-48)26-52-43-21-29-18-20-40-32-16-9-8-15-31(29)32/h2-9,11-16,18,20-22,33H,10,17,19,23-26H2,1H3,(H,44,49)(H4,38,39,41,45,51)/b43-21+/t33-/m0/s1
Definition date:	2013-06-25
Last modified:	2013-09-13
Release date:	2013-09-18
Identifier:	N,N-dibenzyl-N~5~-[N-(methylcarbamoyl)carbamimidoyl]-N~2~-{[5-({[(E)-(quinolin-4-ylmethylidene)amino]oxy}methyl)-1H-1,2,3-triazol-1-yl]acetyl}-L-ornithinamide

06B

06B
Name:	3-bromo-2,6-dimethoxybenzoic acid
Formula:	C9 H9 Br O4
SMILES:	Brc1ccc(OC)c(c1OC)C(=O)O
InChi:	InChI=1S/C9H9BrO4/c1-13-6-4-3-5(10)8(14-2)7(6)9(11)12/h3-4H,1-2H3,(H,11,12)
Definition date:	2013-04-29
Last modified:	2013-09-13
Release date:	2013-09-18
Identifier:	3-bromo-2,6-dimethoxybenzoic acid

1KH

1KH
Name:	arsenoribose
Formula:	C5 H13 As O8
SMILES:	OC(O)[CH](O)[CH](O)[CH](O)C[As](O)(O)=O
InChi:	InChI=1S/C5H13AsO8/c7-2(1-6(12,13)14)3(8)4(9)5(10)11/h2-5,7-11H,1H2,(H2,12,13,14)/t2-,3+,4-/m1/s1
Definition date:	2013-03-05
Last modified:	2013-09-13
Release date:	2013-09-18
Identifier:	[(2S,3R,4R)-2,3,4,5,5-pentakis(oxidanyl)pentyl]arsonic acid

1B2

1B2
Name:	N-{[3-(2H-indazol-5-yl)phenyl]sulfonyl}-L-threoninamide
Formula:	C17 H18 N4 O4 S
SMILES:	O=C(NS(=O)(=O)c3cccc(c1cc2cnnc2cc1)c3)C(N)C(O)C
InChi:	InChI=1S/C17H18N4O4S/c1-10(22)16(18)17(23)21-26(24,25)14-4-2-3-11(8-14)12-5-6-15-13(7-12)9-19-20-15/h2-10,16,22H,18H2,1H3,(H,19,20)(H,21,23)/t10-,16+/m1/s1
Definition date:	2012-11-19
Last modified:	2013-09-13
Release date:	2013-09-18
Identifier:	N-{[3-(2H-indazol-5-yl)phenyl]sulfonyl}-L-threoninamide

1B3

1B3
Name:	N-{[3-(4-amino-2-chloroquinazolin-7-yl)phenyl]sulfonyl}-L-threoninamide
Formula:	C18 H18 Cl N5 O4 S
SMILES:	O=C(NS(=O)(=O)c3cccc(c2ccc1c(nc(Cl)nc1N)c2)c3)C(N)C(O)C
InChi:	InChI=1S/C18H18ClN5O4S/c1-9(25)15(20)17(26)24-29(27,28)12-4-2-3-10(7-12)11-5-6-13-14(8-11)22-18(19)23-16(13)21/h2-9,15,25H,20H2,1H3,(H,24,26)(H2,21,22,23)/t9-,15+/m1/s1
Definition date:	2012-11-20
Last modified:	2013-09-13
Release date:	2013-09-18
Identifier:	N-{[3-(4-amino-2-chloroquinazolin-7-yl)phenyl]sulfonyl}-L-threoninamide

21A

21A
Name:	6-(4-fluorophenyl)-5-[4-(1H-tetrazol-5-yl)phenyl]pyridine-2,3-diol
Formula:	C18 H12 F N5 O2
SMILES:	Fc1ccc(cc1)c4nc(O)c(O)cc4c3ccc(c2nnnn2)cc3
InChi:	InChI=1S/C18H12FN5O2/c19-13-7-5-11(6-8-13)16-14(9-15(25)18(26)20-16)10-1-3-12(4-2-10)17-21-23-24-22-17/h1-9,25H,(H,20,26)(H,21,22,23,24)
Definition date:	2013-08-14
Last modified:	2013-09-13
Release date:	2013-09-18
Identifier:	6-(4-fluorophenyl)-5-[4-(1H-tetrazol-5-yl)phenyl]pyridine-2,3-diol

27B

27B
Name:	1-bromonaphthalene-2-carboxylic acid
Formula:	C11 H7 Br O2
SMILES:	O=C(O)c2ccc1ccccc1c2Br
InChi:	InChI=1S/C11H7BrO2/c12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h1-6H,(H,13,14)
Definition date:	2013-04-29
Last modified:	2013-09-13
Release date:	2013-09-18
Identifier:	1-bromonaphthalene-2-carboxylic acid

WS3

WS3
Name:	5'-deoxy-5'-[({6-[(alpha-D-galactopyranosyloxy)methyl]pyridin-2-yl}carbonyl)amino]uridine
Formula:	C22 H28 N4 O12
SMILES:	O=C1C=CN(C(=O)N1)C2OC(C(O)C2O)CNC(=O)c3nc(ccc3)COC4OC(C(O)C(O)C4O)CO
InChi:	InChI=1S/C22H28N4O12/c27-7-12-15(30)16(31)18(33)21(38-12)36-8-9-2-1-3-10(24-9)19(34)23-6-11-14(29)17(32)20(37-11)26-5-4-13(28)25-22(26)35/h1-5,11-12,14-18,20-21,27,29-33H,6-8H2,(H,23,34)(H,25,28,35)/t11-,12-,14-,15+,16+,17-,18-,20-,21+/m1/s1
Definition date:	2013-08-15
Last modified:	2013-09-06
Release date:	2013-09-11
Identifier:	5'-deoxy-5'-[({6-[(alpha-D-galactopyranosyloxy)methyl]pyridin-2-yl}carbonyl)amino]uridine

YUN

YUN
Name:	N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}propanamide
Formula:	C17 H15 Br N4 O
SMILES:	Brc1cccc(c1)Nc3ncnc2c3cc(cc2)NC(=O)CC
InChi:	InChI=1S/C17H15BrN4O/c1-2-16(23)21-13-6-7-15-14(9-13)17(20-10-19-15)22-12-5-3-4-11(18)8-12/h3-10H,2H2,1H3,(H,21,23)(H,19,20,22)
Definition date:	2013-08-02
Last modified:	2013-09-06
Release date:	2013-09-11
Identifier:	N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}propanamide

K8A

K8A
Name:	3-bromo-5-(2H-tetrazol-5-yl)pyridine
Formula:	C6 H4 Br N5
SMILES:	Brc2cncc(c1nnnn1)c2
InChi:	InChI=1S/C6H4BrN5/c7-5-1-4(2-8-3-5)6-9-11-12-10-6/h1-3H,(H,9,10,11,12)
Definition date:	2013-04-29
Last modified:	2013-09-06
Release date:	2013-09-11
Identifier:	3-bromo-5-(2H-tetrazol-5-yl)pyridine

K9Y

K9Y
Name:	1-[4-(6-amino-9H-purin-9-yl)phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]urea
Formula:	C26 H27 N9 O
SMILES:	O=C(Nc3ccc(n1c2ncnc(N)c2nc1)cc3)Nc5cc(nn5c4ccc(cc4)C)C(C)(C)C
InChi:	InChI=1S/C26H27N9O/c1-16-5-9-19(10-6-16)35-21(13-20(33-35)26(2,3)4)32-25(36)31-17-7-11-18(12-8-17)34-15-30-22-23(27)28-14-29-24(22)34/h5-15H,1-4H3,(H2,27,28,29)(H2,31,32,36)
Definition date:	2013-04-29
Last modified:	2013-09-06
Release date:	2013-09-11
Identifier:	1-[4-(6-amino-9H-purin-9-yl)phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]urea

KAO

KAO
Name:	1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[4-(pyridin-3-yl)phenyl]urea
Formula:	C26 H27 N5 O
SMILES:	O=C(Nc2ccc(c1cccnc1)cc2)Nc4cc(nn4c3ccc(cc3)C)C(C)(C)C
InChi:	InChI=1S/C26H27N5O/c1-18-7-13-22(14-8-18)31-24(16-23(30-31)26(2,3)4)29-25(32)28-21-11-9-19(10-12-21)20-6-5-15-27-17-20/h5-17H,1-4H3,(H2,28,29,32)
Definition date:	2013-04-29
Last modified:	2013-09-06
Release date:	2013-09-11
Identifier:	1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[4-(pyridin-3-yl)phenyl]urea

MRV

MRV
Name:	4,4-difluoro-N-[(1S)-3-{(3-exo)-3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]oct-8-yl}-1-phenylpropyl]cyclohexanecarboxamide
Formula:	C29 H41 F2 N5 O
SMILES:	FC5(F)CCC(C(=O)NC(c1ccccc1)CCN2C4CCC2CC(n3c(nnc3C(C)C)C)C4)CC5
InChi:	InChI=1S/C29H41F2N5O/c1-19(2)27-34-33-20(3)36(27)25-17-23-9-10-24(18-25)35(23)16-13-26(21-7-5-4-6-8-21)32-28(37)22-11-14-29(30,31)15-12-22/h4-8,19,22-26H,9-18H2,1-3H3,(H,32,37)/t23-,24+,25-,26-/m0/s1
Definition date:	2013-09-05
Last modified:	2013-09-06
Release date:	2013-09-11
Identifier:	4,4-difluoro-N-[(1S)-3-{(3-exo)-3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]oct-8-yl}-1-phenylpropyl]cyclohexanecarboxamide

14J

14J
Name:	5-bromofuran-2-carboxylic acid
Formula:	C5 H3 Br O3
SMILES:	O=C(O)c1oc(Br)cc1
InChi:	InChI=1S/C5H3BrO3/c6-4-2-1-3(9-4)5(7)8/h1-2H,(H,7,8)
Definition date:	2012-10-05
Last modified:	2013-09-06
Release date:	2013-09-11
Identifier:	5-bromofuran-2-carboxylic acid

D44

D44
Name:	N-(2-ethylphenyl)-2-(3H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetamide
Formula:	C16 H16 N4 O S
SMILES:	O=C(Nc1ccccc1CC)CSc3nc2cccnc2n3
InChi:	InChI=1S/C16H16N4OS/c1-2-11-6-3-4-7-12(11)18-14(21)10-22-16-19-13-8-5-9-17-15(13)20-16/h3-9H,2,10H2,1H3,(H,18,21)(H,17,19,20)
Definition date:	2011-12-27
Last modified:	2013-09-06
Release date:	2013-09-11
Identifier:	N-(2-ethylphenyl)-2-(3H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetamide

5NU

5NU
Name:	5-nitrouracil
Formula:	C4 H3 N3 O4
SMILES:	O=C1C([N+]([O-])=O)=CNC(=O)N1
InChi:	InChI=1S/C4H3N3O4/c8-3-2(7(10)11)1-5-4(9)6-3/h1H,(H2,5,6,8,9)
Definition date:	2012-10-25
Last modified:	2013-09-06
Release date:	2013-09-11
Identifier:	5-nitropyrimidine-2,4(1H,3H)-dione

4KA

4KA
Name:	3-methyl-1,5-dihydropyrazolo[4,3-c]pyrazole
Formula:	C5 H6 N4
SMILES:	n1ncc2c1c(nn2)C
InChi:	InChI=1S/C5H6N4/c1-3-5-4(8-7-3)2-6-9-5/h2H,1H3,(H,6,9)(H,7,8)
Definition date:	2013-04-29
Last modified:	2013-09-06
Release date:	2013-09-11
Identifier:	3-methyl-1,5-dihydropyrazolo[4,3-c]pyrazole

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