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PDB Info pages Status search Chemie search: 5225 results BIRD

F40

F40
Name:	2-phenyl-3H-quinazolin-4-one
Formula:	C14 H10 N2 O
SMILES:	O=C2c3ccccc3N=C(c1ccccc1)N2
InChi:	InChI=1S/C14H10N2O/c17-14-11-8-4-5-9-12(11)15-13(16-14)10-6-2-1-3-7-10/h1-9H,(H,15,16,17)
Definition date:	2013-06-20
Last modified:	2014-09-05
Release date:	2013-10-30
Identifier:	2-phenylquinazolin-4(3H)-one

IGM

IGM
Name:	2,4-bis(chloranyl)-N-[3-cyano-6-[(4-hydroxyphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-5-morpholin-4-ylsulfonyl-benzamide
Formula:	C26 H24 Cl2 N4 O5 S2
SMILES:	O=S(=O)(N1CCOCC1)c2cc(c(Cl)cc2Cl)C(=O)Nc3sc4c(c3C#N)CCN(C4)Cc5ccc(O)cc5
InChi:	InChI=1S/C26H24Cl2N4O5S2/c27-21-12-22(28)24(39(35,36)32-7-9-37-10-8-32)11-19(21)25(34)30-26-20(13-29)18-5-6-31(15-23(18)38-26)14-16-1-3-17(33)4-2-16/h1-4,11-12,33H,5-10,14-15H2,(H,30,34)
Definition date:	2013-02-05
Last modified:	2014-09-05
Release date:	2013-07-03
Identifier:	2,4-dichloro-N-[3-cyano-6-(4-hydroxybenzyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-5-(morpholin-4-ylsulfonyl)benzamide

IQ1

IQ1
Name:	3-(2-TERT-BUTYL-5-(PYRIDIN-4-YL)-1H-IMIDAZOL-4-YL)QUINOLINE
Formula:	C21 H20 N4
SMILES:	n4c(c1cnc2c(c1)cccc2)c(c3ccncc3)nc4C(C)(C)C
InChi:	InChI=1S/C21H20N4/c1-21(2,3)20-24-18(14-8-10-22-11-9-14)19(25-20)16-12-15-6-4-5-7-17(15)23-13-16/h4-13H,1-3H3,(H,24,25)
Definition date:	2011-08-15
Last modified:	2014-09-05
Identifier:	3-[2-tert-butyl-5-(pyridin-4-yl)-1H-imidazol-4-yl]quinoline

D88

D88
Name:	4-[(3,4-dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile
Formula:	C26 H29 Cl2 N5 O3
SMILES:	Clc1cc(cc(OC)c1Cl)Nc4c(C#N)cnc3cc(OCCCN2CCN(CC2)C)c(OC)cc34
InChi:	InChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-23-14-21-19(13-22(23)34-2)26(17(15-29)16-30-21)31-18-11-20(27)25(28)24(12-18)35-3/h11-14,16H,4-10H2,1-3H3,(H,30,31)
Definition date:	2011-12-13
Last modified:	2014-09-05
Identifier:	4-[(3,4-dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile

J82

J82
Name:	2-[2-(2-METHYL-2,3-DIHYDRO-INDOL-1-YL)-2-OXO-ETHYL]-6-MORPHOLIN-4-YL-3H-PYRIMIDIN-4-ONE
Formula:	C19 H22 N4 O3
SMILES:	O=C1C=C(N=C(N1)CC(=O)N3c2ccccc2CC3C)N4CCOCC4
InChi:	InChI=1S/C19H22N4O3/c1-13-10-14-4-2-3-5-15(14)23(13)19(25)11-16-20-17(12-18(24)21-16)22-6-8-26-9-7-22/h2-5,12-13H,6-11H2,1H3,(H,20,21,24)/t13-/m0/s1
Definition date:	2013-03-22
Last modified:	2014-09-05
Release date:	2014-01-15
Identifier:	2-{2-[(2S)-2-methyl-2,3-dihydro-1H-indol-1-yl]-2-oxoethyl}-6-(morpholin-4-yl)pyrimidin-4(3H)-one

JG7

JG7
Name:	(2S,4R)-4-[2-chloranyl-4-(4-ethylpiperazin-1-yl)phenyl]sulfonyl-N-[1-(iminomethyl)cyclopropyl]-1-[1-(trifluoromethyl)cyclopropyl]carbonyl-pyrrolidine-2-carboxamide
Formula:	C26 H33 Cl F3 N5 O4 S
SMILES:	FC(F)(F)C5(C(=O)N2C(C(=O)NC1(C=[N@H])CC1)CC(C2)S(=O)(=O)c4ccc(N3CCN(CC)CC3)cc4Cl)CC5
InChi:	InChI=1S/C26H33ClF3N5O4S/c1-2-33-9-11-34(12-10-33)17-3-4-21(19(27)13-17)40(38,39)18-14-20(22(36)32-24(16-31)5-6-24)35(15-18)23(37)25(7-8-25)26(28,29)30/h3-4,13,16,18,20,31H,2,5-12,14-15H2,1H3,(H,32,36)/b31-16+/t18-,20+/m1/s1
Definition date:	2013-06-07
Last modified:	2014-09-05
Release date:	2014-06-18
Identifier:	(4R)-4-{[2-chloro-4-(4-ethylpiperazin-1-yl)phenyl]sulfonyl}-N-{1-[(E)-iminomethyl]cyclopropyl}-1-{[1-(trifluoromethyl)cyclopropyl]carbonyl}-L-prolinamide

JIL

JIL
Name:	9-{5-S-[2-({[(3S)-7-nitro-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl}amino)ethyl]-5-thio-alpha-L-lyxofuranosyl}-9H-purin-6-amine
Formula:	C22 H28 N8 O5 S
SMILES:	[O-][N+](=O)c1ccc2c(c1)CNC(C2)CNCCSCC5OC(n4cnc3c(ncnc34)N)C(O)C5O
InChi:	InChI=1S/C22H28N8O5S/c23-20-17-21(27-10-26-20)29(11-28-17)22-19(32)18(31)16(35-22)9-36-4-3-24-8-14-5-12-1-2-15(30(33)34)6-13(12)7-25-14/h1-2,6,10-11,14,16,18-19,22,24-25,31-32H,3-5,7-9H2,(H2,23,26,27)/t14-,16-,18+,19+,22+/m0/s1
Definition date:	2013-09-10
Last modified:	2014-09-05
Release date:	2014-09-10
Identifier:	9-{5-S-[2-({[(3S)-7-nitro-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl}amino)ethyl]-5-thio-alpha-L-lyxofuranosyl}-9H-purin-6-amine

JV0

JV0
Name:	4-[[1-(4-ethylphenyl)-2-methyl-5-(4-methylsulfanylphenyl)pyrrol-3-yl]methyl]thiomorpholine
Formula:	C25 H30 N2 S2
SMILES:	S(c1ccc(cc1)c3cc(c(n3c2ccc(cc2)CC)C)CN4CCSCC4)C
InChi:	InChI=1S/C25H30N2S2/c1-4-20-5-9-23(10-6-20)27-19(2)22(18-26-13-15-29-16-14-26)17-25(27)21-7-11-24(28-3)12-8-21/h5-12,17H,4,13-16,18H2,1-3H3
Definition date:	2012-04-04
Last modified:	2014-09-05
Release date:	2013-04-17
Identifier:	4-({1-(4-ethylphenyl)-2-methyl-5-[4-(methylsulfanyl)phenyl]-1H-pyrrol-3-yl}methyl)thiomorpholine

2DK

2DK
Name:	{5-methoxy-2-[(morpholin-4-ylsulfonyl)carbamoyl]-1H-indol-1-yl}acetic acid
Formula:	C16 H19 N3 O7 S
SMILES:	O=S(=O)(N1CCOCC1)NC(=O)c3cc2cc(OC)ccc2n3CC(=O)O
InChi:	InChI=1S/C16H19N3O7S/c1-25-12-2-3-13-11(8-12)9-14(19(13)10-15(20)21)16(22)17-27(23,24)18-4-6-26-7-5-18/h2-3,8-9H,4-7,10H2,1H3,(H,17,22)(H,20,21)
Definition date:	2013-09-25
Last modified:	2014-08-22
Release date:	2014-08-27
Identifier:	{5-methoxy-2-[(morpholin-4-ylsulfonyl)carbamoyl]-1H-indol-1-yl}acetic acid

2EV

2EV
Name:	(3S,4S)-1-[(2-chlorophenyl)sulfonyl]-N-[(2E)-2-iminoethyl]-4-(morpholin-4-ylcarbonyl)pyrrolidine-3-carboxamide
Formula:	C18 H23 Cl N4 O5 S
SMILES:	O=C(N1CCOCC1)C3C(C(=O)NCC=[N@H])CN(S(=O)(=O)c2ccccc2Cl)C3
InChi:	InChI=1S/C18H23ClN4O5S/c19-15-3-1-2-4-16(15)29(26,27)23-11-13(17(24)21-6-5-20)14(12-23)18(25)22-7-9-28-10-8-22/h1-5,13-14,20H,6-12H2,(H,21,24)/b20-5+/t13-,14-/m1/s1
Definition date:	2013-10-01
Last modified:	2014-08-15
Release date:	2014-08-20
Identifier:	(3S,4S)-1-[(2-chlorophenyl)sulfonyl]-N-[(2E)-2-iminoethyl]-4-(morpholin-4-ylcarbonyl)pyrrolidine-3-carboxamide

Q2T

Q2T
Name:	1-(5-butoxypyridin-3-yl)-4-methyl-8-(morpholin-4-ylmethyl)[1,2,4]triazolo[4,3-a]quinoxaline
Formula:	C24 H28 N6 O2
SMILES:	O(c1cc(cnc1)c3nnc4c(nc2ccc(cc2n34)CN5CCOCC5)C)CCCC
InChi:	InChI=1S/C24H28N6O2/c1-3-4-9-32-20-13-19(14-25-15-20)24-28-27-23-17(2)26-21-6-5-18(12-22(21)30(23)24)16-29-7-10-31-11-8-29/h5-6,12-15H,3-4,7-11,16H2,1-2H3
Definition date:	2014-04-24
Last modified:	2014-08-01
Release date:	2014-08-06
Identifier:	1-(5-butoxypyridin-3-yl)-4-methyl-8-(morpholin-4-ylmethyl)[1,2,4]triazolo[4,3-a]quinoxaline

LH4

LH4
Name:	5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4- d]imidazolidin-4-yl]-N'-{2,6-bis[4-(morpholine-4- sulfonyl)phenyl]phenyl}pentanehydrazide
Formula:	C36 H44 N6 O8 S3
SMILES:	O=C1NC2C(SCC2N1)CCCCC(=O)NNc7c(c3ccc(cc3)S(=O)(=O)N4CCOCC4)cccc7c5ccc(cc5)S(=O)(=O)N6CCOCC6
InChi:	InChI=1S/C36H44N6O8S3/c43-33(7-2-1-6-32-35-31(24-51-32)37-36(44)38-35)39-40-34-29(25-8-12-27(13-9-25)52(45,46)41-16-20-49-21-17-41)4-3-5-30(34)26-10-14-28(15-11-26)53(47,48)42-18-22-50-23-19-42/h3-5,8-15,31-32,35,40H,1-2,6-7,16-24H2,(H,39,43)(H2,37,38,44)/t31-,32-,35-/m0/s1
Definition date:	2014-02-06
Last modified:	2014-08-01
Release date:	2014-08-06
Identifier:	N'-[4,4''-bis(morpholin-4-ylsulfonyl)-1,1':3',1''-terphenyl-2'-yl]-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanehydrazide

788

788
Name:	N-benzyl-4-methyl-1-phenyl[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
Formula:	C24 H19 N5 O
SMILES:	O=C(NCc1ccccc1)c4ccc3nc(c5nnc(c2ccccc2)n5c3c4)C
InChi:	InChI=1S/C24H19N5O/c1-16-22-27-28-23(18-10-6-3-7-11-18)29(22)21-14-19(12-13-20(21)26-16)24(30)25-15-17-8-4-2-5-9-17/h2-14H,15H2,1H3,(H,25,30)
Definition date:	2014-04-24
Last modified:	2014-08-01
Release date:	2014-08-06
Identifier:	N-benzyl-4-methyl-1-phenyl[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide

F76

F76
Name:	2-oxo-2-[(4-sulfamoylphenyl)amino]ethyl 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
Formula:	C23 H23 N3 O5 S
SMILES:	O=S(=O)(N)c1ccc(cc1)NC(=O)COC(=O)c2c4c(nc3ccccc23)CCCCC4
InChi:	InChI=1S/C23H23N3O5S/c24-32(29,30)16-12-10-15(11-13-16)25-21(27)14-31-23(28)22-17-6-2-1-3-8-19(17)26-20-9-5-4-7-18(20)22/h4-5,7,9-13H,1-3,6,8,14H2,(H,25,27)(H2,24,29,30)
Definition date:	2013-07-30
Last modified:	2014-08-01
Release date:	2014-08-06
Identifier:	2-oxo-2-[(4-sulfamoylphenyl)amino]ethyl 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate

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

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

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

38N

38N
Name:	N-(morpholin-4-ylacetyl)-L-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:	2014-07-08
Last modified:	2014-07-18
Release date:	2014-07-23
Identifier:	N-(morpholin-4-ylacetyl)-L-alanyl-N-[(2S,4R)-1-cyclohexyl-5-hydroxy-4-methyl-3-oxopentan-2-yl]-O-methyl-L-tyrosinamide

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

KK2

KK2
Name:	4-(morpholin-4-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine
Formula:	C15 H15 F3 N4 O
SMILES:	FC(F)(F)c1ccc(cc1)c3nc(nc(N2CCOCC2)c3)N
InChi:	InChI=1S/C15H15F3N4O/c16-15(17,18)11-3-1-10(2-4-11)12-9-13(21-14(19)20-12)22-5-7-23-8-6-22/h1-4,9H,5-8H2,(H2,19,20,21)
Definition date:	2014-05-05
Last modified:	2014-07-11
Release date:	2014-07-16
Identifier:	4-(morpholin-4-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine

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

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

W2D

W2D
Name:	2-amino-5-(1,3-benzodioxol-5-ylmethyl)[1,2,4]triazolo[1,5-c]quinazoline-8-sulfonamide
Formula:	C17 H14 N6 O4 S
SMILES:	O=S(=O)(N)c1cc2nc(n3nc(nc3c2cc1)N)Cc4ccc5OCOc5c4
InChi:	InChI=1S/C17H14N6O4S/c18-17-21-16-11-3-2-10(28(19,24)25)7-12(11)20-15(23(16)22-17)6-9-1-4-13-14(5-9)27-8-26-13/h1-5,7H,6,8H2,(H2,18,22)(H2,19,24,25)
Definition date:	2014-04-03
Last modified:	2014-07-03
Release date:	2014-07-08
Identifier:	2-amino-5-(1,3-benzodioxol-5-ylmethyl)[1,2,4]triazolo[1,5-c]quinazoline-8-sulfonamide

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