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A3J

A3J
Name:	2-ethyl-7-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine-6-carbonitrile
Formula:	C16 H17 F3 N4 O
SMILES:	N#Cc1c(c2nc(cc2nc1C(F)(F)F)CC)N3CCC(C)(C3)O
InChi:	InChI=1S/C16H17F3N4O/c1-3-9-6-11-12(21-9)13(23-5-4-15(2,24)8-23)10(7-20)14(22-11)16(17,18)19/h6,21,24H,3-5,8H2,1-2H3/t15-/m0/s1
Definition date:	2017-07-05
Last modified:	2017-09-08
Release date:	2017-09-13
Identifier:	2-ethyl-7-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine-6-carbonitrile

A4G

A4G
Name:	[(3R)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methanol
Formula:	C13 H18 N4 O
SMILES:	n2c1ncc(C)c1c(nc2)N3CCCC(CO)C3
InChi:	InChI=1S/C13H18N4O/c1-9-5-14-12-11(9)13(16-8-15-12)17-4-2-3-10(6-17)7-18/h5,8,10,18H,2-4,6-7H2,1H3,(H,14,15,16)/t10-/m1/s1
Definition date:	2017-07-05
Last modified:	2017-09-08
Release date:	2017-09-13
Identifier:	[(3R)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methanol

A4J

A4J
Name:	6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile
Formula:	C16 H19 F3 N4 O3
SMILES:	N1(CC(C(O)C1)O)c2nc(c(c(c2)C(F)(F)F)C#N)N3CCC(C)(C3)O
InChi:	InChI=1S/C16H19F3N4O3/c1-15(26)2-3-22(8-15)14-9(5-20)10(16(17,18)19)4-13(21-14)23-6-11(24)12(25)7-23/h4,11-12,24-26H,2-3,6-8H2,1H3/t11-,12-,15-/m0/s1
Definition date:	2017-07-05
Last modified:	2017-09-08
Release date:	2017-09-13
Identifier:	6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile

7XL

7XL
Name:	[[(2R,3S,4R,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-(2-hydroxyethyl)phosphinic acid
Formula:	C11 H19 N3 O11 P2
SMILES:	NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)CCO)[CH](O)[CH]2O
InChi:	InChI=1S/C11H19N3O11P2/c12-7-1-2-14(11(18)13-7)10-9(17)8(16)6(24-10)5-23-27(21,22)25-26(19,20)4-3-15/h1-2,6,8-10,15-17H,3-5H2,(H,19,20)(H,21,22)(H2,12,13,18)/t6-,8-,9-,10-/m1/s1
Definition date:	2017-02-06
Last modified:	2017-09-08
Release date:	2017-09-13
Identifier:	[[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-(2-hydroxyethyl)phosphinic acid

9JE

9JE
Name:	pentane-1,5-diol
Formula:	C5 H12 O2
SMILES:	OCCCCCO
InChi:	InChI=1S/C5H12O2/c6-4-2-1-3-5-7/h6-7H,1-5H2
Definition date:	2017-05-25
Last modified:	2017-09-08
Release date:	2017-09-13
Identifier:	pentane-1,5-diol

8VH

8VH
Name:	1,3-dimethylbenzene
Formula:	C8 H10
SMILES:	Cc1cccc(C)c1
InChi:	InChI=1S/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3
Definition date:	2017-03-13
Last modified:	2017-09-08
Release date:	2017-09-13
Identifier:	1,3-dimethylbenzene

8WH

8WH
Name:	3-[[4-(2-morpholin-4-yl-4-oxidanylidene-3~{H}-quinolin-8-yl)-1,2,3-triazol-1-yl]methyl]benzoic acid
Formula:	C23 H21 N5 O4
SMILES:	OC(=O)c1cccc(Cn2cc(nn2)c3cccc4C(=O)CC(=Nc34)N5CCOCC5)c1
InChi:	InChI=1S/C23H21N5O4/c29-20-12-21(27-7-9-32-10-8-27)24-22-17(5-2-6-18(20)22)19-14-28(26-25-19)13-15-3-1-4-16(11-15)23(30)31/h1-6,11,14H,7-10,12-13H2,(H,30,31)
Definition date:	2017-03-17
Last modified:	2017-09-08
Release date:	2017-09-13
Identifier:	3-[[4-(2-morpholin-4-yl-4-oxidanylidene-3~{H}-quinolin-8-yl)-1,2,3-triazol-1-yl]methyl]benzoic acid

BUU

BUU
Name:	(2~{S})-2-azanyl-3-[3-[(2-nitrophenyl)methoxy]-4-oxidanyl-phenyl]propanoic acid
Formula:	C16 H16 N2 O6
SMILES:	N[CH](Cc1ccc(O)c(OCc2ccccc2[N+]([O-])=O)c1)C(O)=O
InChi:	InChI=1S/C16H16N2O6/c17-12(16(20)21)7-10-5-6-14(19)15(8-10)24-9-11-3-1-2-4-13(11)18(22)23/h1-6,8,12,19H,7,9,17H2,(H,20,21)/t12-/m0/s1
Definition date:	2016-06-04
Last modified:	2017-09-08
Release date:	2017-09-13
Identifier:	(2~{S})-2-azanyl-3-[3-[(2-nitrophenyl)methoxy]-4-oxidanyl-phenyl]propanoic acid

5XQ

5XQ
Name:	~{N}-[5-[2-[(2-methoxyphenyl)amino]-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]ethanamide
Formula:	C16 H16 N4 O2 S2
SMILES:	COc1ccccc1Nc2scc(n2)c3sc(NC(C)=O)nc3C
InChi:	InChI=1S/C16H16N4O2S2/c1-9-14(24-16(17-9)18-10(2)21)12-8-23-15(20-12)19-11-6-4-5-7-13(11)22-3/h4-8H,1-3H3,(H,19,20)(H,17,18,21)
Definition date:	2015-12-22
Last modified:	2017-09-08
Release date:	2017-09-13
Identifier:	~{N}-[5-[2-[(2-methoxyphenyl)amino]-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]ethanamide

GF5

GF5
Name:	(2S)-2-azanyl-5-[[(2R)-3-(2-fluorosulfonylethylsulfanyl)-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid
Formula:	C12 H20 F N3 O8 S2
SMILES:	N[CH](CCC(=O)N[CH](CSCC[S](F)(=O)=O)C(=O)NCC(O)=O)C(O)=O
InChi:	InChI=1S/C12H20FN3O8S2/c13-26(23,24)4-3-25-6-8(11(20)15-5-10(18)19)16-9(17)2-1-7(14)12(21)22/h7-8H,1-6,14H2,(H,15,20)(H,16,17)(H,18,19)(H,21,22)/t7-,8-/m0/s1
Definition date:	2017-08-01
Last modified:	2017-09-08
Release date:	2017-09-13
Identifier:	(2~{S})-2-azanyl-5-[[(2~{R})-3-(2-fluorosulfonylethylsulfanyl)-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid

GW9

GW9
Name:	2-chloro-5-nitro-N-phenylbenzamide
Formula:	C13 H9 Cl N2 O3
SMILES:	O=C(c1cc(ccc1Cl)[N+]([O-])=O)Nc2ccccc2
InChi:	InChI=1S/C13H9ClN2O3/c14-12-7-6-10(16(18)19)8-11(12)13(17)15-9-4-2-1-3-5-9/h1-8H,(H,15,17)
Definition date:	2008-09-18
Last modified:	2017-09-06
Identifier:	2-chloro-5-nitro-N-phenylbenzamide

TXG

TXG
Name:	(3S,6S,9S,15aR)-6,9-dibenzyl-3-{6,6-dihydroxy-6-[(2S)-oxiran-2-yl]hexyl}octahydro-2H-pyrido[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10(3H,12H)-tetrone
Formula:	C34 H44 N4 O7
SMILES:	O=C2C(NC(C(NC(=O)C(CCCCCC(O)(O)C1OC1)NC(C3CCCCN23)=O)Cc4ccccc4)=O)Cc5ccccc5
InChi:	InChI=1S/C34H44N4O7/c39-30-25(16-8-3-10-18-34(43,44)29-22-45-29)35-32(41)28-17-9-11-19-38(28)33(42)27(21-24-14-6-2-7-15-24)37-31(40)26(36-30)20-23-12-4-1-5-13-23/h1-2,4-7,12-15,25-29,43-44H,3,8-11,16-22H2,(H,35,41)(H,36,39)(H,37,40)/t25-,26-,27-,28+,29-/m0/s1
Definition date:	2017-04-17
Last modified:	2017-09-01
Release date:	2017-09-06
Identifier:	(3S,6S,9S,15aR)-6,9-dibenzyl-3-{6,6-dihydroxy-6-[(2S)-oxiran-2-yl]hexyl}octahydro-2H-pyrido[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10(3H,12H)-tetrone

HB9

HB9
Name:	~{N}-[2,4-bis(fluoranyl)-5-[[14-(2-hydroxyethylcarbamoyl)-2-oxidanylidene-6-tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]amino]phenyl]thiophene-2-carboxamide
Formula:	C29 H23 F2 N3 O4 S
SMILES:	OCCNC(=O)c1ccc2CCc3cc(Nc4cc(NC(=O)c5sccc5)c(F)cc4F)ccc3C(=O)c2c1
InChi:	InChI=1S/C29H23F2N3O4S/c30-22-14-23(31)25(34-29(38)26-2-1-11-39-26)15-24(22)33-19-7-8-20-17(12-19)5-3-16-4-6-18(13-21(16)27(20)36)28(37)32-9-10-35/h1-2,4,6-8,11-15,33,35H,3,5,9-10H2,(H,32,37)(H,34,38)
Definition date:	2017-01-11
Last modified:	2017-09-01
Release date:	2017-09-06
Identifier:	~{N}-[2,4-bis(fluoranyl)-5-[[14-(2-hydroxyethylcarbamoyl)-2-oxidanylidene-6-tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]amino]phenyl]thiophene-2-carboxamide

OKG

OKG
Name:	4-peroxy-4-oxobutanoic acid
Formula:	C4 H5 O5
SMILES:	OC(=O)CCC(=O)O[O-]
InChi:	InChI=1S/C4H6O5/c5-3(6)1-2-4(7)9-8/h8H,1-2H2,(H,5,6)/p-1
Definition date:	2017-08-09
Last modified:	2017-09-01
Release date:	2017-09-06
Identifier:	2-(3-carboxypropanoyl)dioxidan-1-ide

816

816
Name:	1-[(3R)-3-[4-azanyl-3-[3-chloranyl-4-[(6-methylpyridin-2-yl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
Formula:	C26 H26 Cl N7 O2
SMILES:	Cc1cccc(COc2ccc(cc2Cl)c3nn([CH]4CCCN(C4)C(=O)C=C)c5ncnc(N)c35)n1
InChi:	InChI=1S/C26H26ClN7O2/c1-3-22(35)33-11-5-8-19(13-33)34-26-23(25(28)29-15-30-26)24(32-34)17-9-10-21(20(27)12-17)36-14-18-7-4-6-16(2)31-18/h3-4,6-7,9-10,12,15,19H,1,5,8,11,13-14H2,2H3,(H2,28,29,30)/t19-/m1/s1
Definition date:	2017-03-15
Last modified:	2017-09-01
Release date:	2017-09-06
Identifier:	1-[(3~{R})-3-[4-azanyl-3-[3-chloranyl-4-[(6-methylpyridin-2-yl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

81C

81C
Name:	N-[5-[[5-chloranyl-4-[(2-propan-2-ylsulfonylphenyl)amino]pyrimidin-2-yl]amino]-2-(4-ethylpiperazin-1-yl)-4-methoxy-phenyl]prop-2-enamide
Formula:	C29 H36 Cl N7 O4 S
SMILES:	CCN1CCN(CC1)c2cc(OC)c(Nc3ncc(Cl)c(Nc4ccccc4[S](=O)(=O)C(C)C)n3)cc2NC(=O)C=C
InChi:	InChI=1S/C29H36ClN7O4S/c1-6-27(38)32-22-16-23(25(41-5)17-24(22)37-14-12-36(7-2)13-15-37)34-29-31-18-20(30)28(35-29)33-21-10-8-9-11-26(21)42(39,40)19(3)4/h6,8-11,16-19H,1,7,12-15H2,2-5H3,(H,32,38)(H2,31,33,34,35)
Definition date:	2017-03-15
Last modified:	2017-09-01
Release date:	2017-09-06
Identifier:	~{N}-[5-[[5-chloranyl-4-[(2-propan-2-ylsulfonylphenyl)amino]pyrimidin-2-yl]amino]-2-(4-ethylpiperazin-1-yl)-4-methoxy-phenyl]prop-2-enamide

8C6

8C6
Name:	[(R)-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]-chloranyl-methyl]phosphonic acid
Formula:	C11 H16 Cl N5 O9 P2
SMILES:	Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)[CH](Cl)[P](O)(O)=O)[CH](O)[CH]3O
InChi:	InChI=1S/C11H16ClN5O9P2/c12-11(27(20,21)22)28(23,24)25-1-4-6(18)7(19)10(26-4)17-3-16-5-8(13)14-2-15-9(5)17/h2-4,6-7,10-11,18-19H,1H2,(H,23,24)(H2,13,14,15)(H2,20,21,22)/t4-,6-,7-,10-,11-/m1/s1
Definition date:	2017-06-07
Last modified:	2017-09-01
Release date:	2017-09-06
Identifier:	[(~{R})-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]-chloranyl-methyl]phosphonic acid

9O2

9O2
Name:	~{N}-[3-[7-azanyl-4-(2-phenylethylamino)quinazolin-2-yl]phenyl]propanamide
Formula:	C25 H25 N5 O
SMILES:	CCC(=O)Nc1cccc(c1)c2nc(NCCc3ccccc3)c4ccc(N)cc4n2
InChi:	InChI=1S/C25H25N5O/c1-2-23(31)28-20-10-6-9-18(15-20)24-29-22-16-19(26)11-12-21(22)25(30-24)27-14-13-17-7-4-3-5-8-17/h3-12,15-16H,2,13-14,26H2,1H3,(H,28,31)(H,27,29,30)
Definition date:	2017-06-15
Last modified:	2017-09-01
Release date:	2017-09-06
Identifier:	~{N}-[3-[7-azanyl-4-(2-phenylethylamino)quinazolin-2-yl]phenyl]propanamide

9O5

9O5
Name:	4-[3-[7-azanyl-4-(2-phenylethylamino)quinazolin-2-yl]phenyl]butan-2-one
Formula:	C26 H26 N4 O
SMILES:	CC(=O)CCc1cccc(c1)c2nc(NCCc3ccccc3)c4ccc(N)cc4n2
InChi:	InChI=1S/C26H26N4O/c1-18(31)10-11-20-8-5-9-21(16-20)25-29-24-17-22(27)12-13-23(24)26(30-25)28-15-14-19-6-3-2-4-7-19/h2-9,12-13,16-17H,10-11,14-15,27H2,1H3,(H,28,29,30)
Definition date:	2017-06-15
Last modified:	2017-09-01
Release date:	2017-09-06
Identifier:	4-[3-[7-azanyl-4-(2-phenylethylamino)quinazolin-2-yl]phenyl]butan-2-one

9SN

9SN
Name:	6-fluoroanthraniloyl-AMP
Formula:	C17 H18 F N6 O8 P
SMILES:	Nc1cccc(F)c1C(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34
InChi:	InChI=1S/C17H18FN6O8P/c18-7-2-1-3-8(19)10(7)17(27)32-33(28,29)30-4-9-12(25)13(26)16(31-9)24-6-23-11-14(20)21-5-22-15(11)24/h1-3,5-6,9,12-13,16,25-26H,4,19H2,(H,28,29)(H2,20,21,22)/t9-,12-,13-,16-/m1/s1
Definition date:	2017-07-07
Last modified:	2017-09-01
Release date:	2017-09-06
Identifier:	[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] 2-azanyl-6-fluoranyl-benzoate

9YQ

9YQ
Name:	4-(propanoylamino)-~{N}-[4-[(5,8,11-trimethyl-6-oxidanylidene-pyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]benzamide
Formula:	C30 H29 N7 O3
SMILES:	CCC(=O)Nc1ccc(cc1)C(=O)Nc2ccc(Nc3ncc4N(C)C(=O)c5cc(C)ccc5N(C)c4n3)cc2
InChi:	InChI=1S/C30H29N7O3/c1-5-26(38)32-20-9-7-19(8-10-20)28(39)33-21-11-13-22(14-12-21)34-30-31-17-25-27(35-30)36(3)24-15-6-18(2)16-23(24)29(40)37(25)4/h6-17H,5H2,1-4H3,(H,32,38)(H,33,39)(H,31,34,35)
Definition date:	2017-08-03
Last modified:	2017-09-01
Release date:	2017-09-06
Identifier:	4-(propanoylamino)-~{N}-[4-[(5,8,11-trimethyl-6-oxidanylidene-pyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]benzamide

9ZS

9ZS
Name:	N-[2-(2,6-dichlorophenyl)-1H-imidazo[4,5-c]pyridin-4-yl]cyclopropanecarboxamide
Formula:	C16 H12 Cl2 N4 O
SMILES:	c1(c(cccc1Cl)Cl)c4nc3c(ccnc3NC(C2CC2)=O)n4
InChi:	InChI=1S/C16H12Cl2N4O/c17-9-2-1-3-10(18)12(9)14-20-11-6-7-19-15(13(11)21-14)22-16(23)8-4-5-8/h1-3,6-8H,4-5H2,(H,20,21)(H,19,22,23)
Definition date:	2017-06-29
Last modified:	2017-09-01
Release date:	2017-09-06
Identifier:	N-[2-(2,6-dichlorophenyl)-1H-imidazo[4,5-c]pyridin-4-yl]cyclopropanecarboxamide

75W

75W
Name:	4-[(E)-diazenyl]benzene-1-sulfonamide
Formula:	C6 H7 N3 O2 S
SMILES:	c1(S(=O)(=O)N)ccc(/N=N)cc1
InChi:	InChI=1S/C6H7N3O2S/c7-9-5-1-3-6(4-2-5)12(8,10)11/h1-4,7H,(H2,8,10,11)/b9-7+
Definition date:	2016-09-02
Last modified:	2017-09-01
Release date:	2017-09-06
Identifier:	4-[(E)-diazenyl]benzene-1-sulfonamide

75Y

75Y
Name:	2-[2,5-bis(oxidanylidene)pyrrol-1-yl]-~{N}-(4-sulfamoylphenyl)ethanamide
Formula:	C12 H11 N3 O5 S
SMILES:	N[S](=O)(=O)c1ccc(NC(=O)CN2C(=O)C=CC2=O)cc1
InChi:	InChI=1S/C12H11N3O5S/c13-21(19,20)9-3-1-8(2-4-9)14-10(16)7-15-11(17)5-6-12(15)18/h1-6H,7H2,(H,14,16)(H2,13,19,20)
Definition date:	2016-09-05
Last modified:	2017-09-01
Release date:	2017-09-06
Identifier:	2-[2,5-bis(oxidanylidene)pyrrol-1-yl]-~{N}-(4-sulfamoylphenyl)ethanamide

7N3

7N3
Name:	2-[2-[(4-oxidanylidene-3~{H}-quinazolin-2-yl)sulfanyl]ethanoylamino]thiophene-3-carboxamide
Formula:	C15 H12 N4 O3 S2
SMILES:	NC(=O)c1ccsc1NC(=O)CSC2=Nc3ccccc3C(=O)N2
InChi:	InChI=1S/C15H12N4O3S2/c16-12(21)9-5-6-23-14(9)18-11(20)7-24-15-17-10-4-2-1-3-8(10)13(22)19-15/h1-6H,7H2,(H2,16,21)(H,18,20)(H,17,19,22)
Definition date:	2016-12-01
Last modified:	2017-09-01
Release date:	2017-09-06
Identifier:	2-[2-[(4-oxidanylidene-3~{H}-quinazolin-2-yl)sulfanyl]ethanoylamino]thiophene-3-carboxamide

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