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PDB Info pages Status search Chemie search: 3013 results BIRD

6G3

6G3
Name:	N-{4-[8-amino-3-(propan-2-yl)imidazo[1,5-a]pyrazin-1-yl]naphthalen-1-yl}-N'-[3-(trifluoromethyl)phenyl]urea
Formula:	C27 H23 F3 N6 O
SMILES:	c2nc(c1c(nc(C(C)C)n1c2)c3ccc(c4ccccc34)NC(Nc5cc(ccc5)C(F)(F)F)=O)N
InChi:	InChI=1S/C27H23F3N6O/c1-15(2)25-35-22(23-24(31)32-12-13-36(23)25)20-10-11-21(19-9-4-3-8-18(19)20)34-26(37)33-17-7-5-6-16(14-17)27(28,29)30/h3-15H,1-2H3,(H2,31,32)(H2,33,34,37)
Definition date:	2016-04-04
Last modified:	2016-05-27
Release date:	2016-06-01
Identifier:	N-{4-[8-amino-3-(propan-2-yl)imidazo[1,5-a]pyrazin-1-yl]naphthalen-1-yl}-N'-[3-(trifluoromethyl)phenyl]urea

8AA

8AA
Name:	8-[acetyl(anthracen-2-yl)amino]-2'-deoxy-5'-O-(dihydroxyphosphanyl)guanosine
Formula:	C26 H25 N6 O7 P
SMILES:	P(OCC6C(CC(n5c1NC(=NC(c1nc5N(c4ccc3cc2ccccc2cc3c4)C(C)=O)=O)N)O6)O)(O)O
InChi:	InChI=1S/C26H25N6O7P/c1-13(33)31(18-7-6-16-8-14-4-2-3-5-15(14)9-17(16)10-18)26-28-22-23(29-25(27)30-24(22)35)32(26)21-11-19(34)20(39-21)12-38-40(36)37/h2-10,19-21,34,36-37H,11-12H2,1H3,(H3,27,29,30,35)/t19-,20+,21+/m0/s1
Definition date:	2016-05-13
Last modified:	2016-05-27
Release date:	2016-06-01
Identifier:	8-[acetyl(anthracen-2-yl)amino]-2'-deoxy-5'-O-(dihydroxyphosphanyl)guanosine

5XK

5XK
Name:	6-chloranyl-3-(2-ethylbutyl)-4~{H}-pyrrolo[1,2-a]quinazolin-5-one
Formula:	C17 H19 Cl N2 O
SMILES:	CCC(CC)Cc1ccn2c1NC(=O)c3c(Cl)cccc23
InChi:	InChI=1S/C17H19ClN2O/c1-3-11(4-2)10-12-8-9-20-14-7-5-6-13(18)15(14)17(21)19-16(12)20/h5-9,11H,3-4,10H2,1-2H3,(H,19,21)
Definition date:	2015-12-22
Last modified:	2016-05-27
Release date:	2016-06-01
Identifier:	6-chloranyl-3-(2-ethylbutyl)-4~{H}-pyrrolo[1,2-a]quinazolin-5-one

5XL

5XL
Name:	6-chloranyl-3-[(dimethylamino)methyl]-4~{H}-pyrrolo[1,2-a]quinazolin-5-one
Formula:	C14 H14 Cl N3 O
SMILES:	CN(C)Cc1ccn2c1NC(=O)c3c(Cl)cccc23
InChi:	InChI=1S/C14H14ClN3O/c1-17(2)8-9-6-7-18-11-5-3-4-10(15)12(11)14(19)16-13(9)18/h3-7H,8H2,1-2H3,(H,16,19)
Definition date:	2015-12-22
Last modified:	2016-05-27
Release date:	2016-06-01
Identifier:	6-chloranyl-3-[(dimethylamino)methyl]-4~{H}-pyrrolo[1,2-a]quinazolin-5-one

5XM

5XM
Name:	(3~{R})-3-(piperidin-1-ylmethyl)-2,3-dihydro-1~{H}-pyrrolo[1,2-a]quinazolin-5-one
Formula:	C17 H21 N3 O
SMILES:	O=C1N=C2[CH](CCN2c3ccccc13)CN4CCCCC4
InChi:	InChI=1S/C17H21N3O/c21-17-14-6-2-3-7-15(14)20-11-8-13(16(20)18-17)12-19-9-4-1-5-10-19/h2-3,6-7,13H,1,4-5,8-12H2/t13-/m1/s1
Definition date:	2015-12-22
Last modified:	2016-05-27
Release date:	2016-06-01
Identifier:	(3~{R})-3-(piperidin-1-ylmethyl)-2,3-dihydro-1~{H}-pyrrolo[1,2-a]quinazolin-5-one

FNX

FNX
Name:	(4aS,6S)-2-amino-6-{(E)-[(4-methylphenyl)imino]methyl}-4-oxo-4,6,7,8-tetrahydropteridine-5(4aH)-carbaldehyde
Formula:	C15 H16 N6 O2
SMILES:	O=CN1C3C(NCC1[C@H]=Nc2ccc(cc2)C)=NC(=NC3=O)N
InChi:	InChI=1S/C15H16N6O2/c1-9-2-4-10(5-3-9)17-6-11-7-18-13-12(21(11)8-22)14(23)20-15(16)19-13/h2-6,8,11-12H,7H2,1H3,(H3,16,18,19,20,23)/b17-6+/t11-,12+/m1/s1
Definition date:	2016-04-06
Last modified:	2016-05-20
Release date:	2016-05-25
Identifier:	(4aS,6S)-2-amino-6-{(E)-[(4-methylphenyl)imino]methyl}-4-oxo-4,6,7,8-tetrahydropteridine-5(4aH)-carbaldehyde

6KO

6KO
Name:	[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methyl 2-methoxybenzoate
Formula:	C18 H19 N5 O3
SMILES:	c4c(C(=O)OCC1N(CCC1)c3ccnc2ncnn23)c(OC)ccc4
InChi:	InChI=1S/C18H19N5O3/c1-25-15-7-3-2-6-14(15)17(24)26-11-13-5-4-10-22(13)16-8-9-19-18-20-12-21-23(16)18/h2-3,6-9,12-13H,4-5,10-11H2,1H3/t13-/m1/s1
Definition date:	2016-04-22
Last modified:	2016-05-20
Release date:	2016-05-25
Identifier:	[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methyl 2-methoxybenzoate

50P

50P
Name:	7-oxo-5-phenyl-6-(propan-2-yl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
Formula:	C16 H14 N4 O
SMILES:	C2(C(C)C)=C(c1ccccc1)Nc3n(C2=O)ncc3C#N
InChi:	InChI=1S/C16H14N4O/c1-10(2)13-14(11-6-4-3-5-7-11)19-15-12(8-17)9-18-20(15)16(13)21/h3-7,9-10,19H,1-2H3
Definition date:	2015-07-08
Last modified:	2016-05-13
Release date:	2016-05-18
Identifier:	7-oxo-5-phenyl-6-(propan-2-yl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile

5Y5

5Y5
Name:	2-[1,1-bis(fluoranyl)ethyl]-~{N}-[(2~{S})-7-bromanyl-1,2,3,4-tetrahydronaphthalen-2-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
Formula:	C18 H18 Br F2 N5
SMILES:	Cc1cc(N[CH]2CCc3ccc(Br)cc3C2)n4nc(nc4n1)C(C)(F)F
InChi:	InChI=1S/C18H18BrF2N5/c1-10-7-15(26-17(22-10)24-16(25-26)18(2,20)21)23-14-6-4-11-3-5-13(19)8-12(11)9-14/h3,5,7-8,14,23H,4,6,9H2,1-2H3/t14-/m0/s1
Definition date:	2016-01-04
Last modified:	2016-05-13
Release date:	2016-05-18
Identifier:	2-[1,1-bis(fluoranyl)ethyl]-~{N}-[(2~{S})-7-bromanyl-1,2,3,4-tetrahydronaphthalen-2-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

6DG

6DG
Name:	(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(7H-pyrrolo[3',4':3,4]pyrazolo[1,5-a]pyrimidin-8(9H)-yl)oxan-3-amine
Formula:	C19 H19 F2 N5 O
SMILES:	c1c(F)c(cc(c1)F)C2OCC(CC2N)N3Cc5c(C3)c4n(cccn4)n5
InChi:	InChI=1S/C19H19F2N5O/c20-11-2-3-15(21)13(6-11)18-16(22)7-12(10-27-18)25-8-14-17(9-25)24-26-5-1-4-23-19(14)26/h1-6,12,16,18H,7-10,22H2/t12-,16+,18-/m1/s1
Definition date:	2016-03-17
Last modified:	2016-05-06
Release date:	2016-05-11
Identifier:	(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(7H-pyrrolo[3',4':3,4]pyrazolo[1,5-a]pyrimidin-8(9H)-yl)oxan-3-amine

6H2

6H2
Name:	4-(imidazo[1,2-a]pyridin-2-yl)benzene-1,2-diol
Formula:	C13 H10 N2 O2
SMILES:	c3(c1cn2c(n1)cccc2)cc(c(cc3)O)O
InChi:	InChI=1S/C13H10N2O2/c16-11-5-4-9(7-12(11)17)10-8-15-6-2-1-3-13(15)14-10/h1-8,16-17H
Definition date:	2016-04-08
Last modified:	2016-04-29
Release date:	2016-05-04
Identifier:	4-(imidazo[1,2-a]pyridin-2-yl)benzene-1,2-diol

5OR

5OR
Name:	2-(4-hydroxyphenyl)-3-iodanyl-imidazo[1,2-a]pyridin-6-ol
Formula:	C13 H9 I N2 O2
SMILES:	Oc1ccc(cc1)c2nc3ccc(O)cn3c2I
InChi:	InChI=1S/C13H9IN2O2/c14-13-12(8-1-3-9(17)4-2-8)15-11-6-5-10(18)7-16(11)13/h1-7,17-18H
Definition date:	2015-10-30
Last modified:	2016-04-29
Release date:	2016-05-04
Identifier:	2-(4-hydroxyphenyl)-3-iodanyl-imidazo[1,2-a]pyridin-6-ol

5P1

5P1
Name:	2-(4-hydroxyphenyl)-3-(trifluoromethyl)imidazo[1,2-a]pyridin-6-ol
Formula:	C14 H9 F3 N2 O2
SMILES:	Oc1ccc(cc1)c2nc3ccc(O)cn3c2C(F)(F)F
InChi:	InChI=1S/C14H9F3N2O2/c15-14(16,17)13-12(8-1-3-9(20)4-2-8)18-11-6-5-10(21)7-19(11)13/h1-7,20-21H
Definition date:	2015-11-03
Last modified:	2016-04-29
Release date:	2016-05-04
Identifier:	2-(4-hydroxyphenyl)-3-(trifluoromethyl)imidazo[1,2-a]pyridin-6-ol

5SO

5SO
Name:	Fusicoccin A-THF derivative
Formula:	C30 H48 O8
SMILES:	COC[CH]1CC[CH]2[CH](C)[CH](O)[CH](O[CH]3O[CH]4COC(C)(C)O[CH]4[CH](O)[CH]3O)C5=C(CC[C]5(C)C=C12)C(C)C
InChi:	InChI=1S/C30H48O8/c1-15(2)18-10-11-30(6)12-20-17(13-34-7)8-9-19(20)16(3)23(31)27(22(18)30)37-28-25(33)24(32)26-21(36-28)14-35-29(4,5)38-26/h12,15-17,19,21,23-28,31-33H,8-11,13-14H2,1-7H3/b20-12-/t16-,17-,19+,21-,23-,24-,25-,26-,27-,28+,30-/m1/s1
Definition date:	2015-11-24
Last modified:	2016-04-29
Release date:	2016-05-04

052

052
Name:	N-cyclopropyl-2-methyl-4-(7-{[2-(morpholin-4-yl)ethyl]amino}-5-phenoxypyrazolo[1,5-a]pyrimidin-3-yl)benzamide
Formula:	C29 H32 N6 O3
SMILES:	c4(c1cc(C)c(cc1)C(NC2CC2)=O)cnn5c(NCCN3CCOCC3)cc(nc45)Oc6ccccc6
InChi:	InChI=1S/C29H32N6O3/c1-20-17-21(7-10-24(20)29(36)32-22-8-9-22)25-19-31-35-26(30-11-12-34-13-15-37-16-14-34)18-27(33-28(25)35)38-23-5-3-2-4-6-23/h2-7,10,17-19,22,30H,8-9,11-16H2,1H3,(H,32,36)
Definition date:	2015-04-24
Last modified:	2016-04-22
Release date:	2016-04-27
Identifier:	N-cyclopropyl-2-methyl-4-(7-{[2-(morpholin-4-yl)ethyl]amino}-5-phenoxypyrazolo[1,5-a]pyrimidin-3-yl)benzamide

5D5

5D5
Name:	2-{[(3alpha,5beta,7alpha,8alpha,14beta,17alpha)-3,7-dihydroxy-24-oxocholan-24-yl]amino}ethanesulfonic acid
Formula:	C26 H45 N O6 S
SMILES:	C1C4(C(CC(C1)O)CC(O)C3C2C(C(C(CCC(=O)NCCS(=O)(O)=O)C)CC2)(C)CCC34)C
InChi:	InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1
Definition date:	2015-09-08
Last modified:	2016-04-08
Release date:	2016-04-13
Identifier:	2-{[(3alpha,5beta,7alpha,8alpha,14beta,17alpha)-3,7-dihydroxy-24-oxocholan-24-yl]amino}ethanesulfonic acid

63M

63M
Name:	N-tert-butyl-5-{[(1-methyl-1H-pyrazol-5-yl)sulfonyl]amino}pyrazolo[1,5-a]pyrimidine-3-carboxamide
Formula:	C15 H19 N7 O3 S
SMILES:	CC(C)(C)NC(=O)c1cnn2c1nc(cc2)NS(=O)(c3ccnn3C)=O
InChi:	InChI=1S/C15H19N7O3S/c1-15(2,3)19-14(23)10-9-17-22-8-6-11(18-13(10)22)20-26(24,25)12-5-7-16-21(12)4/h5-9H,1-4H3,(H,18,20)(H,19,23)
Definition date:	2016-01-20
Last modified:	2016-04-01
Release date:	2016-04-06
Identifier:	N-tert-butyl-5-{[(1-methyl-1H-pyrazol-5-yl)sulfonyl]amino}pyrazolo[1,5-a]pyrimidine-3-carboxamide

5WH

5WH
Name:	4-[8-azanyl-3-[(3~{R},6~{S})-1-cyclopropylcarbonyl-6-methyl-piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoranyl-~{N}-[4-(trifluoromethyl)pyridin-2-yl]benzamide
Formula:	C29 H27 F4 N7 O2
SMILES:	C[CH]1CC[CH](CN1C(=O)C2CC2)c3nc(c4ccc(cc4F)C(=O)Nc5cc(ccn5)C(F)(F)F)c6n3ccnc6N
InChi:	InChI=1S/C29H27F4N7O2/c1-15-2-3-18(14-40(15)28(42)16-4-5-16)26-38-23(24-25(34)36-10-11-39(24)26)20-7-6-17(12-21(20)30)27(41)37-22-13-19(8-9-35-22)29(31,32)33/h6-13,15-16,18H,2-5,14H2,1H3,(H2,34,36)(H,35,37,41)/t15-,18+/m0/s1
Definition date:	2015-12-15
Last modified:	2016-03-18
Release date:	2016-03-23
Identifier:	4-[8-azanyl-3-[(3~{R},6~{S})-1-cyclopropylcarbonyl-6-methyl-piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoranyl-~{N}-[4-(trifluoromethyl)pyridin-2-yl]benzamide

42O

42O
Name:	(3~{R})-8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxidanylidene-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
Formula:	C22 H19 N O3 S
SMILES:	OC(=O)[CH]1CSC2=C(C3CC3)C(=CC(=O)N12)Cc4cccc5ccccc45
InChi:	InChI=1S/C22H19NO3S/c24-19-11-16(10-15-6-3-5-13-4-1-2-7-17(13)15)20(14-8-9-14)21-23(19)18(12-27-21)22(25)26/h1-7,11,14,18H,8-10,12H2,(H,25,26)/t18-/m0/s1
Definition date:	2015-01-22
Last modified:	2016-03-11
Release date:	2016-03-16
Identifier:	(3~{R})-8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxidanylidene-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid

67G

67G
Name:	(1S,2S)-2-[7-{[5-chloro-3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}-5-oxo-2-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]cyclopropane-1-carbonitrile
Formula:	C16 H8 Cl F6 N5 O S
SMILES:	C12=NC(=CC(N1C(=C(C(F)(F)F)S2)C3CC3C#N)=O)Cn4nc(cc4Cl)C(F)(F)F
InChi:	InChI=1S/C16H8ClF6N5OS/c17-10-3-9(15(18,19)20)26-27(10)5-7-2-11(29)28-12(8-1-6(8)4-24)13(16(21,22)23)30-14(28)25-7/h2-3,6,8H,1,5H2/t6-,8+/m1/s1
Definition date:	2016-02-11
Last modified:	2016-03-11
Release date:	2016-03-16
Identifier:	(1S,2S)-2-[7-{[5-chloro-3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}-5-oxo-2-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]cyclopropane-1-carbonitrile

67H

67H
Name:	7-{[ethyl(4-fluorophenyl)amino]methyl}-N,2-dimethyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide
Formula:	C18 H19 F N4 O2 S
SMILES:	C(C2=CC(=O)N1C(=C(C)SC1=N2)C(=O)NC)N(CC)c3ccc(cc3)F
InChi:	InChI=1S/C18H19FN4O2S/c1-4-22(14-7-5-12(19)6-8-14)10-13-9-15(24)23-16(17(25)20-3)11(2)26-18(23)21-13/h5-9H,4,10H2,1-3H3,(H,20,25)
Definition date:	2016-02-11
Last modified:	2016-03-11
Release date:	2016-03-16
Identifier:	7-{[ethyl(4-fluorophenyl)amino]methyl}-N,2-dimethyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide

67J

67J
Name:	N-ethyl-7-{[2-fluoro-3-(trifluoromethyl)phenyl]methyl}-2-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide
Formula:	C18 H15 F4 N3 O2 S
SMILES:	C(=O)(C1=C(C)SC=2N1C(=O)C=C(N=2)Cc3cccc(c3F)C(F)(F)F)NCC
InChi:	InChI=1S/C18H15F4N3O2S/c1-3-23-16(27)15-9(2)28-17-24-11(8-13(26)25(15)17)7-10-5-4-6-12(14(10)19)18(20,21)22/h4-6,8H,3,7H2,1-2H3,(H,23,27)
Definition date:	2016-02-11
Last modified:	2016-03-11
Release date:	2016-03-16
Identifier:	N-ethyl-7-{[2-fluoro-3-(trifluoromethyl)phenyl]methyl}-2-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide

60S

60S
Name:	5-{(2E,4aR,7aR)-6-[5-fluoro-4-methyl-6-(methylamino)pyrimidin-2-yl]-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl}thiophene-2-carbonitrile
Formula:	C18 H19 F N8 O S
SMILES:	C32(C(CN(c1nc(NC)c(F)c(n1)C)C2)C(=O)N(C(=N)N3)C)c4sc(cc4)C#N
InChi:	InChI=1S/C18H19FN8OS/c1-9-13(19)14(22-2)24-17(23-9)27-7-11-15(28)26(3)16(21)25-18(11,8-27)12-5-4-10(6-20)29-12/h4-5,11H,7-8H2,1-3H3,(H2,21,25)(H,22,23,24)/t11-,18-/m0/s1
Definition date:	2016-01-12
Last modified:	2016-03-11
Release date:	2016-03-16
Identifier:	5-{(2E,4aR,7aR)-6-[5-fluoro-4-methyl-6-(methylamino)pyrimidin-2-yl]-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl}thiophene-2-carbonitrile

60T

60T
Name:	(2E,4aR,7aS)-7a-(2,6-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-imino-3-methyloctahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one
Formula:	C19 H19 F3 N6 O2
SMILES:	c4(nc(N1CC2(C(C1)C(=O)N(C(=N)N2)C)c3c(F)cccc3F)nc(c4F)OC)C
InChi:	InChI=1S/C19H19F3N6O2/c1-9-14(22)15(30-3)25-18(24-9)28-7-10-16(29)27(2)17(23)26-19(10,8-28)13-11(20)5-4-6-12(13)21/h4-6,10H,7-8H2,1-3H3,(H2,23,26)/t10-,19-/m0/s1
Definition date:	2016-01-12
Last modified:	2016-03-11
Release date:	2016-03-16
Identifier:	(2E,4aR,7aS)-7a-(2,6-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-imino-3-methyloctahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one

60U

60U
Name:	5-[(2E,4aR,7aR)-6-(4-ethoxy-5-fluoro-6-methylpyrimidin-2-yl)-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophene-2-carbonitrile
Formula:	C19 H20 F N7 O2 S
SMILES:	c1(sc(C#N)cc1)C23CN(CC2C(N(C)C(=N)N3)=O)c4nc(OCC)c(F)c(n4)C
InChi:	InChI=1S/C19H20FN7O2S/c1-4-29-15-14(20)10(2)23-18(24-15)27-8-12-16(28)26(3)17(22)25-19(12,9-27)13-6-5-11(7-21)30-13/h5-6,12H,4,8-9H2,1-3H3,(H2,22,25)/t12-,19-/m0/s1
Definition date:	2016-01-12
Last modified:	2016-03-11
Release date:	2016-03-16
Identifier:	5-[(2E,4aR,7aR)-6-(4-ethoxy-5-fluoro-6-methylpyrimidin-2-yl)-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophene-2-carbonitrile

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221716

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