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4KT

4KT
Name:	4-methoxy-3-[2-[(3-methoxy-4-morpholin-4-yl-phenyl)amino]pyridin-4-yl]benzenecarbonitrile
Formula:	C24 H24 N4 O3
SMILES:	COc1ccc(cc1c2ccnc(Nc3ccc(N4CCOCC4)c(OC)c3)c2)C#N
InChi:	InChI=1S/C24H24N4O3/c1-29-22-6-3-17(16-25)13-20(22)18-7-8-26-24(14-18)27-19-4-5-21(23(15-19)30-2)28-9-11-31-12-10-28/h3-8,13-15H,9-12H2,1-2H3,(H,26,27)
Definition date:	2015-07-23
Last modified:	2016-07-22
Release date:	2016-07-27
Identifier:	4-methoxy-3-[2-[(3-methoxy-4-morpholin-4-yl-phenyl)amino]pyridin-4-yl]benzenecarbonitrile

IB1

IB1
Name:	4-{[4-(2,6-difluoro-4-methoxybenzene-1-carbonyl)pyrimidin-2-yl]amino}benzonitrile
Formula:	C19 H12 F2 N4 O2
SMILES:	c1cnc(nc1C(=O)c2c(F)cc(cc2F)OC)Nc3ccc(cc3)C#N
InChi:	InChI=1S/C19H12F2N4O2/c1-27-13-8-14(20)17(15(21)9-13)18(26)16-6-7-23-19(25-16)24-12-4-2-11(10-22)3-5-12/h2-9H,1H3,(H,23,24,25)
Definition date:	2016-05-18
Last modified:	2016-06-24
Release date:	2016-06-29
Identifier:	4-{[4-(2,6-difluoro-4-methoxybenzene-1-carbonyl)pyrimidin-2-yl]amino}benzonitrile

6EW

6EW
Name:	N-(5-ethyl-3,3-dimethyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-8-yl)-3,4-dimethyl-N-(2,2,2-trifluoroethyl)benzene-1-sulfonamide
Formula:	C23 H27 F3 N2 O4 S
SMILES:	O=S(c1ccc(c(c1)C)C)(N(c2ccc3c(c2)OCC(C)(C)C(N3CC)=O)CC(F)(F)F)=O
InChi:	InChI=1S/C23H27F3N2O4S/c1-6-27-19-10-8-17(12-20(19)32-14-22(4,5)21(27)29)28(13-23(24,25)26)33(30,31)18-9-7-15(2)16(3)11-18/h7-12H,6,13-14H2,1-5H3
Definition date:	2016-03-24
Last modified:	2016-06-10
Release date:	2016-06-15
Identifier:	N-(5-ethyl-3,3-dimethyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-8-yl)-3,4-dimethyl-N-(2,2,2-trifluoroethyl)benzene-1-sulfonamide

6F1

6F1
Name:	N-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3,4-dimethyl-N-(2,2,2-trifluoroethyl)benzene-1-sulfonamide
Formula:	C20 H21 F3 N2 O4 S
SMILES:	c1c(C)c(C)cc(c1)S(=O)(N(c3cc2OCC(N(CC)c2cc3)=O)CC(F)(F)F)=O
InChi:	InChI=1S/C20H21F3N2O4S/c1-4-24-17-8-6-15(10-18(17)29-11-19(24)26)25(12-20(21,22)23)30(27,28)16-7-5-13(2)14(3)9-16/h5-10H,4,11-12H2,1-3H3
Definition date:	2016-03-25
Last modified:	2016-06-10
Release date:	2016-06-15
Identifier:	N-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3,4-dimethyl-N-(2,2,2-trifluoroethyl)benzene-1-sulfonamide

6AJ

6AJ
Name:	2-({2-[(3R)-3-aminopiperidin-1-yl]-5-methyl-6,9-dioxo-5,6,7,9-tetrahydro-1H-imidazo[1,2-a]purin-1-yl}methyl)-4-fluorobenzonitrile
Formula:	C21 H21 F N8 O2
SMILES:	c1(c(ccc(c1)F)C#N)Cn4c3C(N2C(N(C(=O)C2)C)=Nc3nc4N5CC(CCC5)N)=O
InChi:	InChI=1S/C21H21FN8O2/c1-27-16(31)11-30-19(32)17-18(25-20(27)30)26-21(28-6-2-3-15(24)10-28)29(17)9-13-7-14(22)5-4-12(13)8-23/h4-5,7,15H,2-3,6,9-11,24H2,1H3/t15-/m1/s1
Definition date:	2016-02-26
Last modified:	2016-06-03
Release date:	2016-06-08
Identifier:	2-({2-[(3R)-3-aminopiperidin-1-yl]-5-methyl-6,9-dioxo-5,6,7,9-tetrahydro-1H-imidazo[1,2-a]purin-1-yl}methyl)-4-fluorobenzonitrile

YWZ

YWZ
Name:	4'-[(3,6,9,12-tetraoxapentadec-14-yn-1-yl)oxy][1,1'-biphenyl]-4-yl sulfurofluoridate
Formula:	C23 H27 F O8 S
SMILES:	O=S(=O)(Oc1ccc(cc1)c2ccc(OCCOCCOCCOCCOCC#C)cc2)F
InChi:	InChI=1S/C23H27FO8S/c1-2-11-27-12-13-28-14-15-29-16-17-30-18-19-31-22-7-3-20(4-8-22)21-5-9-23(10-6-21)32-33(24,25)26/h1,3-10H,11-19H2
Definition date:	2016-02-11
Last modified:	2016-05-27
Release date:	2016-06-01
Identifier:	4'-[(3,6,9,12-tetraoxapentadec-14-yn-1-yl)oxy][1,1'-biphenyl]-4-yl sulfurofluoridate

K67

K67
Name:	N,N'-[2-(2-oxopropyl)naphthalene-1,4-diyl]bis(4-ethoxybenzenesulfonamide)
Formula:	C29 H30 N2 O7 S2
SMILES:	O=S(=O)(Nc2c1ccccc1c(cc2CC(C)=O)NS(=O)(=O)c3ccc(cc3)OCC)c4ccc(cc4)OCC
InChi:	InChI=1S/C29H30N2O7S2/c1-4-37-22-10-14-24(15-11-22)39(33,34)30-28-19-21(18-20(3)32)29(27-9-7-6-8-26(27)28)31-40(35,36)25-16-12-23(13-17-25)38-5-2/h6-17,19,30-31H,4-5,18H2,1-3H3
Definition date:	2015-06-04
Last modified:	2016-05-20
Release date:	2016-05-25
Identifier:	N,N'-[2-(2-oxopropyl)naphthalene-1,4-diyl]bis(4-ethoxybenzenesulfonamide)

4VK

4VK
Name:	N-{[3'-(hydroxymethyl)biphenyl-4-yl]methyl}benzenesulfonamide
Formula:	C20 H19 N O3 S
SMILES:	c3cc(S(=O)(=O)NCc2ccc(c1cc(ccc1)CO)cc2)ccc3
InChi:	InChI=1S/C20H19NO3S/c22-15-17-5-4-6-19(13-17)18-11-9-16(10-12-18)14-21-25(23,24)20-7-2-1-3-8-20/h1-13,21-22H,14-15H2
Definition date:	2015-06-05
Last modified:	2016-05-13
Release date:	2016-05-18
Identifier:	N-{[3'-(hydroxymethyl)biphenyl-4-yl]methyl}benzenesulfonamide

5RV

5RV
Name:	2-[(2-azanyl-6-oxidanylidene-3,9-dihydropurin-8-yl)sulfanylmethyl]benzenecarbonitrile
Formula:	C13 H10 N6 O S
SMILES:	NC1=NC(=O)c2nc([nH]c2N1)SCc3ccccc3C#N
InChi:	InChI=1S/C13H10N6OS/c14-5-7-3-1-2-4-8(7)6-21-13-16-9-10(18-13)17-12(15)19-11(9)20/h1-4H,6H2,(H4,15,16,17,18,19,20)
Definition date:	2015-11-18
Last modified:	2016-04-29
Release date:	2016-05-04
Identifier:	2-[(2-azanyl-6-oxidanylidene-3,9-dihydropurin-8-yl)sulfanylmethyl]benzenecarbonitrile

5RY

5RY
Name:	4-[(2-azanyl-6-oxidanylidene-1,9-dihydropurin-8-yl)sulfanylmethyl]-3-fluoranyl-benzenecarbonitrile
Formula:	C13 H9 F N6 O S
SMILES:	NC1=Nc2[nH]c(SCc3ccc(cc3F)C#N)nc2C(=O)N1
InChi:	InChI=1S/C13H9FN6OS/c14-8-3-6(4-15)1-2-7(8)5-22-13-17-9-10(19-13)18-12(16)20-11(9)21/h1-3H,5H2,(H4,16,17,18,19,20,21)
Definition date:	2015-11-18
Last modified:	2016-04-29
Release date:	2016-05-04
Identifier:	4-[(2-azanyl-6-oxidanylidene-1,9-dihydropurin-8-yl)sulfanylmethyl]-3-fluoranyl-benzenecarbonitrile

5U7

5U7
Name:	5-[4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3-methyl-phenyl]-~{N}1,~{N}3-dimethyl-benzene-1,3-dicarboxamide
Formula:	C23 H28 N2 O8
SMILES:	CNC(=O)c1cc(cc(c1)c2ccc(O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)c(C)c2)C(=O)NC
InChi:	InChI=1S/C23H28N2O8/c1-11-6-12(13-7-14(21(30)24-2)9-15(8-13)22(31)25-3)4-5-16(11)32-23-20(29)19(28)18(27)17(10-26)33-23/h4-9,17-20,23,26-29H,10H2,1-3H3,(H,24,30)(H,25,31)/t17-,18-,19+,20+,23+/m1/s1
Definition date:	2015-12-02
Last modified:	2016-04-29
Release date:	2016-05-04
Identifier:	5-[4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3-methyl-phenyl]-~{N}1,~{N}3-dimethyl-benzene-1,3-dicarboxamide

6GQ

6GQ
Name:	N,4-dimethyl-N-{2-oxo-2-[4-(pyridin-2-yl)piperazin-1-yl]ethyl}benzene-1-sulfonamide
Formula:	C19 H24 N4 O3 S
SMILES:	O=C(CN(C)S(=O)(=O)c1ccc(C)cc1)N2CCN(CC2)c3ncccc3
InChi:	InChI=1S/C19H24N4O3S/c1-16-6-8-17(9-7-16)27(25,26)21(2)15-19(24)23-13-11-22(12-14-23)18-5-3-4-10-20-18/h3-10H,11-15H2,1-2H3
Definition date:	2016-04-06
Last modified:	2016-04-29
Release date:	2016-05-04
Identifier:	N,4-dimethyl-N-{2-oxo-2-[4-(pyridin-2-yl)piperazin-1-yl]ethyl}benzene-1-sulfonamide

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

5G3

5G3
Name:	4-[(E)-[(2-chlorophenyl)imino](4-hydroxyphenyl)methyl]benzene-1,3-diol
Formula:	C19 H14 Cl N O3
SMILES:	Oc3ccc(/C(c1c(cc(cc1)O)O)=Nc2c(Cl)cccc2)cc3
InChi:	InChI=1S/C19H14ClNO3/c20-16-3-1-2-4-17(16)21-19(12-5-7-13(22)8-6-12)15-10-9-14(23)11-18(15)24/h1-11,22-24H/b21-19+
Definition date:	2015-09-22
Last modified:	2016-04-29
Release date:	2016-05-04
Identifier:	4-[(E)-[(2-chlorophenyl)imino](4-hydroxyphenyl)methyl]benzene-1,3-diol

5G4

5G4
Name:	4-{(E)-(4-hydroxyphenyl)[(2-methylphenyl)imino]methyl}benzene-1,3-diol
Formula:	C20 H17 N O3
SMILES:	Oc3ccc(/C(c1c(cc(cc1)O)O)=Nc2c(C)cccc2)cc3
InChi:	InChI=1S/C20H17NO3/c1-13-4-2-3-5-18(13)21-20(14-6-8-15(22)9-7-14)17-11-10-16(23)12-19(17)24/h2-12,22-24H,1H3/b21-20+
Definition date:	2015-09-22
Last modified:	2016-04-29
Release date:	2016-05-04
Identifier:	4-{(E)-(4-hydroxyphenyl)[(2-methylphenyl)imino]methyl}benzene-1,3-diol

5J2

5J2
Name:	4-[(E)-[(4-fluorophenyl)imino](4-hydroxyphenyl)methyl]benzene-1,3-diol
Formula:	C19 H14 F N O3
SMILES:	Oc1ccc(cc1)C(=N/c2ccc(F)cc2)c3c(cc(cc3)O)O
InChi:	InChI=1S/C19H14FNO3/c20-13-3-5-14(6-4-13)21-19(12-1-7-15(22)8-2-12)17-10-9-16(23)11-18(17)24/h1-11,22-24H/b21-19+
Definition date:	2015-09-28
Last modified:	2016-04-29
Release date:	2016-05-04
Identifier:	4-[(E)-[(4-fluorophenyl)imino](4-hydroxyphenyl)methyl]benzene-1,3-diol

4C8

4C8
Name:	2,4-dibromophenyl 2,4,6-tribromophenyl ether
Formula:	C12 H5 Br5 O
SMILES:	1,3,5-tribromo-2-(2,4-dibromophenoxy)benzene
InChi:	InChI=1S/C12H5Br5O/c13-6-1-2-11(8(15)3-6)18-12-9(16)4-7(14)5-10(12)17/h1-5H
Definition date:	2015-02-26
Last modified:	2016-04-22
Release date:	2016-04-27
Identifier:	2,4-dibromophenyl 2,4,6-tribromophenyl ether

4QT

4QT
Name:	5-amino-2,4,6-tribromobenzene-1,3-diyl dihydroperoxide
Formula:	C6 H4 Br3 N O4
SMILES:	c1(c(c(c(c(c1Br)OO)Br)OO)Br)N
InChi:	InChI=1S/C6H4Br3NO4/c7-1-4(10)2(8)6(14-12)3(9)5(1)13-11/h11-12H,10H2
Definition date:	2015-05-13
Last modified:	2016-04-22
Release date:	2016-04-27
Identifier:	5-amino-2,4,6-tribromobenzene-1,3-diyl dihydroperoxide

6AE

6AE
Name:	4-[(4-{[(2R,3R)-3-hydroxybutan-2-yl]amino}pyrimidin-2-yl)amino]benzene-1-sulfonamide
Formula:	C14 H19 N5 O3 S
SMILES:	c2(S(N)(=O)=O)ccc(Nc1nc(ccn1)NC(C(C)O)C)cc2
InChi:	InChI=1S/C14H19N5O3S/c1-9(10(2)20)17-13-7-8-16-14(19-13)18-11-3-5-12(6-4-11)23(15,21)22/h3-10,20H,1-2H3,(H2,15,21,22)(H2,16,17,18,19)/t9-,10-/m1/s1
Definition date:	2016-02-26
Last modified:	2016-04-22
Release date:	2016-04-27
Identifier:	4-[(4-{[(2R,3R)-3-hydroxybutan-2-yl]amino}pyrimidin-2-yl)amino]benzene-1-sulfonamide

0PL

0PL
Name:	(3S)-3-{4-Chloro-3-[(N-methylbenzenesulfonamido) methyl]phenyl}-3-(1-methyl-1H-1,2,3-benzotriazol-5-yl)propanoic acid
Formula:	C24 H23 Cl N4 O4 S
SMILES:	CN(Cc1cc(ccc1Cl)[CH](CC(O)=O)c2ccc3n(C)nnc3c2)[S](=O)(=O)c4ccccc4
InChi:	InChI=1S/C24H23ClN4O4S/c1-28(34(32,33)19-6-4-3-5-7-19)15-18-12-16(8-10-21(18)25)20(14-24(30)31)17-9-11-23-22(13-17)26-27-29(23)2/h3-13,20H,14-15H2,1-2H3,(H,30,31)/t20-/m0/s1
Definition date:	2015-11-17
Last modified:	2016-04-08
Release date:	2016-04-13
Identifier:	(3S)-3-[4-chloranyl-3-[[methyl(phenylsulfonyl)amino]methyl]phenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid

LNX

LNX
Name:	2,2'-(5-(thiophen-2-yl)-1,3-phenylene)diacetic acid
Formula:	C14 H12 O4 S
SMILES:	C(C(O)=O)c1cc(cc(c1)c2cccs2)CC(=O)O
InChi:	InChI=1S/C14H12O4S/c15-13(16)7-9-4-10(8-14(17)18)6-11(5-9)12-2-1-3-19-12/h1-6H,7-8H2,(H,15,16)(H,17,18)
Definition date:	2016-01-21
Last modified:	2016-03-25
Release date:	2016-03-30
Identifier:	2,2'-[5-(thiophen-2-yl)benzene-1,3-diyl]diacetic acid

LNY

LNY
Name:	2,2'-(5-(5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl)-1,3-phenylene)diacetic acid
Formula:	C17 H14 O5 S
SMILES:	C(C(=O)O)c1cc(cc(c1)c2ccc(s2)C#CCO)CC(O)=O
InChi:	InChI=1S/C17H14O5S/c18-5-1-2-14-3-4-15(23-14)13-7-11(9-16(19)20)6-12(8-13)10-17(21)22/h3-4,6-8,18H,5,9-10H2,(H,19,20)(H,21,22)
Definition date:	2016-01-21
Last modified:	2016-03-25
Release date:	2016-03-30
Identifier:	2,2'-{5-[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]benzene-1,3-diyl}diacetic acid

EYC

EYC
Name:	2,2'-ethyne-1,2-diylbis{5-[(chloroacetyl)amino]benzenesulfonic acid}
Formula:	C18 H14 Cl2 N2 O8 S2
SMILES:	O=C(CCl)Nc2ccc(C#Cc1c(cc(cc1)NC(=O)CCl)S(=O)(=O)O)c(c2)S(O)(=O)=O
InChi:	InChI=1S/C18H14Cl2N2O8S2/c19-9-17(23)21-13-5-3-11(15(7-13)31(25,26)27)1-2-12-4-6-14(22-18(24)10-20)8-16(12)32(28,29)30/h3-8H,9-10H2,(H,21,23)(H,22,24)(H,25,26,27)(H,28,29,30)
Definition date:	2015-07-07
Last modified:	2016-03-25
Release date:	2016-03-30
Identifier:	2,2'-ethyne-1,2-diylbis{5-[(chloroacetyl)amino]benzenesulfonic acid}

4EF

4EF
Name:	3-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-methyl-4-(morpholin-4-yl)benzenesulfonamide
Formula:	C17 H19 Cl N6 O3 S
SMILES:	c43c(Nc2c(N1CCOCC1)ccc(c2)S(=O)(=O)NC)ncnc3ncc4Cl
InChi:	InChI=1S/C17H19ClN6O3S/c1-19-28(25,26)11-2-3-14(24-4-6-27-7-5-24)13(8-11)23-17-15-12(18)9-20-16(15)21-10-22-17/h2-3,8-10,19H,4-7H2,1H3,(H2,20,21,22,23)
Definition date:	2015-03-06
Last modified:	2016-03-11
Release date:	2016-03-16
Identifier:	3-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-methyl-4-(morpholin-4-yl)benzenesulfonamide

60W

60W
Name:	3-{5-[(2E,4aR,7aR)-6-(5-fluoro-4-methoxypyrimidin-2-yl)-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}benzonitrile
Formula:	C23 H20 F N7 O2 S
SMILES:	c5(c1cc(C#N)ccc1)cc(C43C(CN(c2ncc(c(n2)OC)F)C3)C(=O)N(C(=N)N4)C)sc5
InChi:	InChI=1S/C23H20FN7O2S/c1-30-20(32)16-10-31(22-27-9-17(24)19(28-22)33-2)12-23(16,29-21(30)26)18-7-15(11-34-18)14-5-3-4-13(6-14)8-25/h3-7,9,11,16H,10,12H2,1-2H3,(H2,26,29)/t16-,23-/m0/s1
Definition date:	2016-01-12
Last modified:	2016-03-11
Release date:	2016-03-16
Identifier:	3-{5-[(2E,4aR,7aR)-6-(5-fluoro-4-methoxypyrimidin-2-yl)-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}benzonitrile

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