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X16

X16
Name:	N-{[3-(4-amino-2-methylquinazolin-7-yl)phenyl]sulfonyl}-L-threoninamide
Formula:	C19 H21 N5 O4 S
SMILES:	O=C(NS(=O)(=O)c3cccc(c2ccc1c(nc(nc1N)C)c2)c3)C(N)C(O)C
InChi:	InChI=1S/C19H21N5O4S/c1-10(25)17(20)19(26)24-29(27,28)14-5-3-4-12(8-14)13-6-7-15-16(9-13)22-11(2)23-18(15)21/h3-10,17,25H,20H2,1-2H3,(H,24,26)(H2,21,22,23)/t10-,17+/m1/s1
Definition date:	2012-11-19
Last modified:	2013-09-13
Release date:	2013-09-18
Identifier:	N-{[3-(4-amino-2-methylquinazolin-7-yl)phenyl]sulfonyl}-L-threoninamide

X48

X48
Name:	3-hydroxy-6-phenylpyridin-2(5H)-one
Formula:	C11 H9 N O2
SMILES:	O=C2N=C(c1ccccc1)CC=C2O
InChi:	InChI=1S/C11H9NO2/c13-10-7-6-9(12-11(10)14)8-4-2-1-3-5-8/h1-5,7,13H,6H2
Definition date:	2013-08-12
Last modified:	2013-09-13
Release date:	2013-09-18
Identifier:	3-hydroxy-6-phenylpyridin-2(5H)-one

9KQ

9KQ
Name:	2-phenyl-4-(1,2,4-triazol-4-yl)quinazoline
Formula:	C16 H11 N5
SMILES:	n1c(nc(c2ccccc12)n3cnnc3)c4ccccc4
InChi:	InChI=1S/C16H11N5/c1-2-6-12(7-3-1)15-19-14-9-5-4-8-13(14)16(20-15)21-10-17-18-11-21/h1-11H
Definition date:	2013-05-20
Last modified:	2013-09-13
Release date:	2013-09-18
Identifier:	2-phenyl-4-(4H-1,2,4-triazol-4-yl)quinazoline

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

J2T

J2T
Name:	N-(2,3-dihydro-1H-inden-5-yl)tetrazolo[1,5-b]pyridazin-6-amine
Formula:	C13 H12 N6
SMILES:	n1c(ccc2nnnn12)Nc3cc4c(cc3)CCC4
InChi:	InChI=1S/C13H12N6/c1-2-9-4-5-11(8-10(9)3-1)14-12-6-7-13-15-17-18-19(13)16-12/h4-8H,1-3H2,(H,14,16)
Definition date:	2013-05-18
Last modified:	2013-09-13
Release date:	2013-09-18
Identifier:	N-(2,3-dihydro-1H-inden-5-yl)tetrazolo[1,5-b]pyridazin-6-amine

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

1QG

1QG
Name:	(3S)-3-{4-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]pyridin-2-yl}morpholine
Formula:	C19 H19 F N4 O
SMILES:	Fc1ccc(cc1)c2nn(cc2c3cc(ncc3)C4NCCOC4)C
InChi:	InChI=1S/C19H19FN4O/c1-24-11-16(19(23-24)13-2-4-15(20)5-3-13)14-6-7-21-17(10-14)18-12-25-9-8-22-18/h2-7,10-11,18,22H,8-9,12H2,1H3/t18-/m1/s1
Definition date:	2013-04-26
Last modified:	2013-09-13
Release date:	2013-09-18
Identifier:	(3S)-3-{4-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]pyridin-2-yl}morpholine

1QJ

1QJ
Name:	{4-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]pyridin-2-yl}methanol
Formula:	C15 H12 F N3 O
SMILES:	Fc3ccc(c1nncc1c2ccnc(c2)CO)cc3
InChi:	InChI=1S/C15H12FN3O/c16-12-3-1-10(2-4-12)15-14(8-18-19-15)11-5-6-17-13(7-11)9-20/h1-8,20H,9H2,(H,18,19)
Definition date:	2013-04-26
Last modified:	2013-09-13
Release date:	2013-09-18
Identifier:	{4-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]pyridin-2-yl}methanol

1QM

1QM
Name:	9-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-2,3,4,5-tetrahydropyrido[2,3-f][1,4]oxazepine
Formula:	C18 H17 F N4 O
SMILES:	Fc1ccc(cc1)c2nn(cc2c4ccnc3c4OCCNC3)C
InChi:	InChI=1S/C18H17FN4O/c1-23-11-15(17(22-23)12-2-4-13(19)5-3-12)14-6-7-21-16-10-20-8-9-24-18(14)16/h2-7,11,20H,8-10H2,1H3
Definition date:	2013-04-27
Last modified:	2013-09-13
Release date:	2013-09-18
Identifier:	9-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-2,3,4,5-tetrahydropyrido[2,3-f][1,4]oxazepine

1QN

1QN
Name:	1-{4-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]pyridin-2-yl}-N-methylmethanamine
Formula:	C17 H17 F N4
SMILES:	Fc3ccc(c1nn(cc1c2ccnc(c2)CNC)C)cc3
InChi:	InChI=1S/C17H17FN4/c1-19-10-15-9-13(7-8-20-15)16-11-22(2)21-17(16)12-3-5-14(18)6-4-12/h3-9,11,19H,10H2,1-2H3
Definition date:	2013-04-27
Last modified:	2013-09-13
Release date:	2013-09-18
Identifier:	1-{4-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]pyridin-2-yl}-N-methylmethanamine

1QO

1QO
Name:	N-benzyl-4-(pyridin-3-yl)pyrimidin-2-amine
Formula:	C16 H14 N4
SMILES:	n1c(ccnc1NCc2ccccc2)c3cccnc3
InChi:	InChI=1S/C16H14N4/c1-2-5-13(6-3-1)11-19-16-18-10-8-15(20-16)14-7-4-9-17-12-14/h1-10,12H,11H2,(H,18,19,20)
Definition date:	2013-04-27
Last modified:	2013-09-13
Release date:	2013-09-18
Identifier:	N-benzyl-4-(pyridin-3-yl)pyrimidin-2-amine

1RV

1RV
Name:	2-{[(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino}thiophene-3-carboxamide
Formula:	C9 H9 N5 O2 S2
SMILES:	O=C(c1c(scc1)NC(=O)CSc2ncnn2)N
InChi:	InChI=1S/C9H9N5O2S2/c10-7(16)5-1-2-17-8(5)13-6(15)3-18-9-11-4-12-14-9/h1-2,4H,3H2,(H2,10,16)(H,13,15)(H,11,12,14)
Definition date:	2013-05-10
Last modified:	2013-09-13
Release date:	2013-09-18
Identifier:	2-{[(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino}thiophene-3-carboxamide

1UX

1UX
Name:	1-[5-(4-{[(4,6-diaminopyrimidin-2-yl)sulfanyl]methyl}-5-propyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]-2-methylpropan-2-ol
Formula:	C22 H29 N5 O3 S2
SMILES:	n1c(c(sc1c2cc(OCC(O)(C)C)c(OC)cc2)CCC)CSc3nc(N)cc(n3)N
InChi:	InChI=1S/C22H29N5O3S2/c1-5-6-17-14(11-31-21-26-18(23)10-19(24)27-21)25-20(32-17)13-7-8-15(29-4)16(9-13)30-12-22(2,3)28/h7-10,28H,5-6,11-12H2,1-4H3,(H4,23,24,26,27)
Definition date:	2013-06-13
Last modified:	2013-09-13
Release date:	2013-09-18
Identifier:	1-[5-(4-{[(4,6-diaminopyrimidin-2-yl)sulfanyl]methyl}-5-propyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]-2-methylpropan-2-ol

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

1NO

1NO
Name:	2-[({2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl}methyl)sulfanyl]pyrimidine-4,6-diamine
Formula:	C18 H20 F N5 O2 S2
SMILES:	FCCOc1c(OC)ccc(c1)c2nc(c(s2)C)CSc3nc(N)cc(n3)N
InChi:	InChI=1S/C18H20FN5O2S2/c1-10-12(9-27-18-23-15(20)8-16(21)24-18)22-17(28-10)11-3-4-13(25-2)14(7-11)26-6-5-19/h3-4,7-8H,5-6,9H2,1-2H3,(H4,20,21,23,24)
Definition date:	2013-04-05
Last modified:	2013-09-13
Release date:	2013-09-18
Identifier:	2-[({2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl}methyl)sulfanyl]pyrimidine-4,6-diamine

1OR

1OR
Name:	(2R,4aR,6R,7R,7aS)-6-[6-(dipropylamino)-9H-purin-9-yl]tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-2,7-diol 2-oxide
Formula:	C16 H24 N5 O6 P
SMILES:	O=P3(OCC4OC(n1c2ncnc(N(CCC)CCC)c2nc1)C(O)C4O3)O
InChi:	InChI=1S/C16H24N5O6P/c1-3-5-20(6-4-2)14-11-15(18-8-17-14)21(9-19-11)16-12(22)13-10(26-16)7-25-28(23,24)27-13/h8-10,12-13,16,22H,3-7H2,1-2H3,(H,23,24)/t10-,12-,13-,16-/m1/s1
Definition date:	2013-04-12
Last modified:	2013-09-13
Release date:	2013-09-18
Identifier:	(2R,4aR,6R,7R,7aS)-6-[6-(dipropylamino)-9H-purin-9-yl]tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-2,7-diol 2-oxide

1Q6

1Q6
Name:	6,6'-{[(2S)-3-aminopropane-1,2-diyl]bis(oxymethanediyl)}bis(4-methylpyridin-2-amine)
Formula:	C17 H25 N5 O2
SMILES:	n1c(N)cc(cc1COCC(OCc2nc(N)cc(c2)C)CN)C
InChi:	InChI=1S/C17H25N5O2/c1-11-3-13(21-16(19)5-11)8-23-10-15(7-18)24-9-14-4-12(2)6-17(20)22-14/h3-6,15H,7-10,18H2,1-2H3,(H2,19,21)(H2,20,22)/t15-/m0/s1
Definition date:	2013-04-25
Last modified:	2013-09-13
Release date:	2013-09-18
Identifier:	6,6'-{[(2S)-3-aminopropane-1,2-diyl]bis(oxymethanediyl)}bis(4-methylpyridin-2-amine)

1Q7

1Q7
Name:	6,6'-{[(2R)-3-aminopropane-1,2-diyl]bis(oxymethanediyl)}bis(4-methylpyridin-2-amine)
Formula:	C17 H25 N5 O2
SMILES:	n1c(N)cc(cc1COCC(OCc2nc(N)cc(c2)C)CN)C
InChi:	InChI=1S/C17H25N5O2/c1-11-3-13(21-16(19)5-11)8-23-10-15(7-18)24-9-14-4-12(2)6-17(20)22-14/h3-6,15H,7-10,18H2,1-2H3,(H2,19,21)(H2,20,22)/t15-/m1/s1
Definition date:	2013-04-25
Last modified:	2013-09-13
Release date:	2013-09-18
Identifier:	6,6'-{[(2R)-3-aminopropane-1,2-diyl]bis(oxymethanediyl)}bis(4-methylpyridin-2-amine)

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

U98

U98
Name:	2-(3-(trifluoromethyl)anilino)pyridine-3-sulfonamide
Formula:	C12 H10 F3 N3 O2 S
SMILES:	FC(F)(F)c1cc(ccc1)Nc2ncccc2S(=O)(=O)N
InChi:	InChI=1S/C12H10F3N3O2S/c13-12(14,15)8-3-1-4-9(7-8)18-11-10(21(16,19)20)5-2-6-17-11/h1-7H,(H,17,18)(H2,16,19,20)
Definition date:	2013-05-20
Last modified:	2013-09-13
Release date:	2013-09-18
Identifier:	2-{[3-(trifluoromethyl)phenyl]amino}pyridine-3-sulfonamide

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

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

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

1W0

1W0
Name:	(3aS,7aR)-7a-[3-(pyrimidin-5-yl)phenyl]-3a,6,7,7a-tetrahydro-4H-pyrano[4,3-d][1,3]oxazol-2-amine
Formula:	C16 H16 N4 O2
SMILES:	N1=C(OC4C1(c3cccc(c2cncnc2)c3)CCOC4)N
InChi:	InChI=1S/C16H16N4O2/c17-15-20-16(4-5-21-9-14(16)22-15)13-3-1-2-11(6-13)12-7-18-10-19-8-12/h1-3,6-8,10,14H,4-5,9H2,(H2,17,20)/t14-,16-/m1/s1
Definition date:	2013-06-25
Last modified:	2013-09-13
Release date:	2013-09-18
Identifier:	(3aS,7aR)-7a-[3-(pyrimidin-5-yl)phenyl]-3a,6,7,7a-tetrahydro-4H-pyrano[4,3-d][1,3]oxazol-2-amine

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