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5XC

5XC
Name:	1,3-benzodioxole-5-carbaldehyde
Formula:	C8 H6 O3
SMILES:	O=Cc1ccc2OCOc2c1
InChi:	InChI=1S/C8H6O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H,5H2
Definition date:	2015-12-18
Last modified:	2016-06-03
Release date:	2016-06-08
Identifier:	1,3-benzodioxole-5-carbaldehyde

61Y

61Y
Name:	4-ethyl-6-[5-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
Formula:	C16 H15 N7
SMILES:	c3(cnc2ncc(c1nc(N)nc(c1)CC)c2c3)c4cnnc4
InChi:	InChI=1S/C16H15N7/c1-2-11-4-14(23-16(17)22-11)13-8-19-15-12(13)3-9(5-18-15)10-6-20-21-7-10/h3-8H,2H2,1H3,(H,18,19)(H,20,21)(H2,17,22,23)
Definition date:	2016-01-14
Last modified:	2016-06-03
Release date:	2016-06-08
Identifier:	4-ethyl-6-[5-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine

62O

62O
Name:	6-methoxy-2-(1H-pyrazol-5-yl)-1H-benzimidazole
Formula:	C11 H10 N4 O
SMILES:	c12c(ccc(OC)c1)nc(n2)c3ccnn3
InChi:	InChI=1S/C11H10N4O/c1-16-7-2-3-8-10(6-7)14-11(13-8)9-4-5-12-15-9/h2-6H,1H3,(H,12,15)(H,13,14)
Definition date:	2016-01-18
Last modified:	2016-06-03
Release date:	2016-06-08
Identifier:	6-methoxy-2-(1H-pyrazol-5-yl)-1H-benzimidazole

63E

63E
Name:	4-butyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
Formula:	C15 H17 N5
SMILES:	c3cnc1c(c(cn1)c2nc(N)nc(c2)CCCC)c3
InChi:	InChI=1S/C15H17N5/c1-2-3-5-10-8-13(20-15(16)19-10)12-9-18-14-11(12)6-4-7-17-14/h4,6-9H,2-3,5H2,1H3,(H,17,18)(H2,16,19,20)
Definition date:	2016-01-19
Last modified:	2016-06-03
Release date:	2016-06-08
Identifier:	4-butyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine

67B

67B
Name:	N,N-dimethyl-3-(6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)benzamide
Formula:	C17 H17 N3 O2
SMILES:	c3c(C(=O)N(C)C)cc(C1=CN(C)C(=O)c2c1ccn2)cc3
InChi:	InChI=1S/C17H17N3O2/c1-19(2)16(21)12-6-4-5-11(9-12)14-10-20(3)17(22)15-13(14)7-8-18-15/h4-10,18H,1-3H3
Definition date:	2016-02-10
Last modified:	2016-06-03
Release date:	2016-06-08
Identifier:	N,N-dimethyl-3-(6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)benzamide

67C

67C
Name:	3-[6-(but-3-en-1-yl)-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl]-N,N-dimethylbenzamide
Formula:	C20 H21 N3 O2
SMILES:	CN(C(=O)c1cc(ccc1)C=3c2c(ncc2)C(N(C=3)CC[C@H]=C)=O)C
InChi:	InChI=1S/C20H21N3O2/c1-4-5-11-23-13-17(16-9-10-21-18(16)20(23)25)14-7-6-8-15(12-14)19(24)22(2)3/h4,6-10,12-13,21H,1,5,11H2,2-3H3
Definition date:	2016-02-10
Last modified:	2016-06-03
Release date:	2016-06-08
Identifier:	3-[6-(but-3-en-1-yl)-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl]-N,N-dimethylbenzamide

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

6NL

6NL
Name:	(2E)-3-(3-hydroxy-4-methoxyphenyl)-1-(7-methoxy-2H-1,3-benzodioxol-5-yl)-2-methylprop-2-en-1-one
Formula:	C19 H18 O6
SMILES:	COc1c(O)cc(cc1)[C@H]=C(C)C(=O)c2cc(c3c(c2)OCO3)OC
InChi:	InChI=1S/C19H18O6/c1-11(6-12-4-5-15(22-2)14(20)7-12)18(21)13-8-16(23-3)19-17(9-13)24-10-25-19/h4-9,20H,10H2,1-3H3/b11-6+
Definition date:	2016-05-11
Last modified:	2016-06-03
Release date:	2016-06-08
Identifier:	(2E)-3-(3-hydroxy-4-methoxyphenyl)-1-(7-methoxy-2H-1,3-benzodioxol-5-yl)-2-methylprop-2-en-1-one

2H4

2H4
Name:	(1S)-1-(3,4-dihydroxybenzyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
Formula:	C16 H17 N O4
SMILES:	Oc1ccc(cc1O)CC3c2c(cc(O)c(O)c2)CCN3
InChi:	InChI=1S/C16H17NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-2,6-8,12,17-21H,3-5H2/t12-/m0/s1
Definition date:	2014-03-27
Last modified:	2016-06-03
Release date:	2016-06-08
Identifier:	(1S)-1-(3,4-dihydroxybenzyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol

5Q0

5Q0
Name:	quinolin-5-ol
Formula:	C9 H7 N O
SMILES:	Oc1cccc2ncccc12
InChi:	InChI=1S/C9H7NO/c11-9-5-1-4-8-7(9)3-2-6-10-8/h1-6,11H
Definition date:	2015-11-07
Last modified:	2016-06-03
Release date:	2016-06-08
Identifier:	quinolin-5-ol

5S9

5S9
Name:	~{N}-[2,4-bis(fluoranyl)phenyl]-2-methyl-pyrazole-3-carboxamide
Formula:	C11 H9 F2 N3 O
SMILES:	Cn1nccc1C(=O)Nc2ccc(F)cc2F
InChi:	InChI=1S/C11H9F2N3O/c1-16-10(4-5-14-16)11(17)15-9-3-2-7(12)6-8(9)13/h2-6H,1H3,(H,15,17)
Definition date:	2015-11-20
Last modified:	2016-06-03
Release date:	2016-06-08
Identifier:	~{N}-[2,4-bis(fluoranyl)phenyl]-2-methyl-pyrazole-3-carboxamide

5SB

5SB
Name:	~{N}-[5-(1~{H}-pyrazol-4-yl)quinolin-8-yl]ethanamide
Formula:	C14 H12 N4 O
SMILES:	CC(=O)Nc1ccc(c2c[nH]nc2)c3cccnc13
InChi:	InChI=1S/C14H12N4O/c1-9(19)18-13-5-4-11(10-7-16-17-8-10)12-3-2-6-15-14(12)13/h2-8H,1H3,(H,16,17)(H,18,19)
Definition date:	2015-11-20
Last modified:	2016-06-03
Release date:	2016-06-08
Identifier:	~{N}-[5-(1~{H}-pyrazol-4-yl)quinolin-8-yl]ethanamide

5SG

5SG
Name:	isoquinolin-5-ol
Formula:	C9 H7 N O
SMILES:	Oc1cccc2cnccc12
InChi:	InChI=1S/C9H7NO/c11-9-3-1-2-7-6-10-5-4-8(7)9/h1-6,11H
Definition date:	2015-11-21
Last modified:	2016-06-03
Release date:	2016-06-08
Identifier:	isoquinolin-5-ol

6DP

6DP
Name:	~{N}-(1~{H}-indazol-4-yl)methanesulfonamide
Formula:	C8 H9 N3 O2 S
SMILES:	C[S](=O)(=O)Nc1cccc2[nH]ncc12
InChi:	InChI=1S/C8H9N3O2S/c1-14(12,13)11-8-4-2-3-7-6(8)5-9-10-7/h2-5,11H,1H3,(H,9,10)
Definition date:	2016-04-06
Last modified:	2016-06-02
Release date:	2016-04-27
Identifier:	~{N}-(1~{H}-indazol-4-yl)methanesulfonamide

WX5

WX5
Name:	(2S)-1-[(2R)-5-carbamimidamido-2-[(phenylmethyl)sulfonylamino]pentanoyl]-N-[[5-chloranyl-2-(hydroxymethyl)phenyl]methyl]pyrrolidine-2-carboxamide
Formula:	C26 H35 Cl N6 O5 S
SMILES:	NC(=N)NCCC[CH](N[S](=O)(=O)Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCc3cc(Cl)ccc3CO
InChi:	InChI=1S/C26H35ClN6O5S/c27-21-11-10-19(16-34)20(14-21)15-31-24(35)23-9-5-13-33(23)25(36)22(8-4-12-30-26(28)29)32-39(37,38)17-18-6-2-1-3-7-18/h1-3,6-7,10-11,14,22-23,32,34H,4-5,8-9,12-13,15-17H2,(H,31,35)(H4,28,29,30)/t22-,23+/m1/s1
Definition date:	2015-05-20
Last modified:	2016-05-27
Release date:	2016-06-01
Identifier:	(2S)-1-[(2R)-5-carbamimidamido-2-[(phenylmethyl)sulfonylamino]pentanoyl]-N-[[5-chloranyl-2-(hydroxymethyl)phenyl]methyl]pyrrolidine-2-carboxamide

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

7P1

7P1
Name:	2-[(2-carboxyphenyl)amino]-5-(3-phosphonopropoxy)benzoic acid
Formula:	C17 H18 N O8 P
SMILES:	c1(C(=O)O)ccccc1Nc2c(cc(cc2)OCCCP(O)(=O)O)C(=O)O
InChi:	InChI=1S/C17H18NO8P/c19-16(20)12-4-1-2-5-14(12)18-15-7-6-11(10-13(15)17(21)22)26-8-3-9-27(23,24)25/h1-2,4-7,10,18H,3,8-9H2,(H,19,20)(H,21,22)(H2,23,24,25)
Definition date:	2015-05-27
Last modified:	2016-05-27
Release date:	2016-06-01
Identifier:	2-[(2-carboxyphenyl)amino]-5-(3-phosphonopropoxy)benzoic acid

7P2

7P2
Name:	2-[(2-carboxyphenyl)amino]-5-(4-phosphonobutoxy)benzoic acid
Formula:	C18 H20 N O8 P
SMILES:	c1(C(=O)O)ccccc1Nc2c(cc(cc2)OCCCCP(O)(=O)O)C(=O)O
InChi:	InChI=1S/C18H20NO8P/c20-17(21)13-5-1-2-6-15(13)19-16-8-7-12(11-14(16)18(22)23)27-9-3-4-10-28(24,25)26/h1-2,5-8,11,19H,3-4,9-10H2,(H,20,21)(H,22,23)(H2,24,25,26)
Definition date:	2015-05-27
Last modified:	2016-05-27
Release date:	2016-06-01
Identifier:	2-[(2-carboxyphenyl)amino]-5-(4-phosphonobutoxy)benzoic acid

5D1

5D1
Name:	N-{[1-(3-methylbenzyl)piperidin-4-yl]methyl}-4-[(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)oxy]butanamide
Formula:	C28 H35 N3 O3
SMILES:	Cc1cc(ccc1)CN2CCC(CC2)CNC(=O)CCCOC=4c3ccccc3N(C(C=4)=O)C
InChi:	InChI=1S/C28H35N3O3/c1-21-7-5-8-23(17-21)20-31-14-12-22(13-15-31)19-29-27(32)11-6-16-34-26-18-28(33)30(2)25-10-4-3-9-24(25)26/h3-5,7-10,17-18,22H,6,11-16,19-20H2,1-2H3,(H,29,32)
Definition date:	2015-09-07
Last modified:	2016-05-27
Release date:	2016-06-01
Identifier:	N-{[1-(3-methylbenzyl)piperidin-4-yl]methyl}-4-[(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)oxy]butanamide

5D2

5D2
Name:	N-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-1-(3-methyl[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
Formula:	C25 H33 Cl N8 O
SMILES:	c1c(Cl)cccc1N2CCN(CC2)CCCNC(=O)C3CCN(CC3)c4ccc5n(n4)c(C)nn5
InChi:	InChI=1S/C25H33ClN8O/c1-19-28-29-23-6-7-24(30-34(19)23)33-12-8-20(9-13-33)25(35)27-10-3-11-31-14-16-32(17-15-31)22-5-2-4-21(26)18-22/h2,4-7,18,20H,3,8-17H2,1H3,(H,27,35)
Definition date:	2015-09-07
Last modified:	2016-05-27
Release date:	2016-06-01
Identifier:	N-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-1-(3-methyl[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide

5FL

5FL
Name:	3-(pyridin-4-yl)benzoic acid
Formula:	C12 H9 N O2
SMILES:	c2c(c1cccc(c1)C(=O)O)ccnc2
InChi:	InChI=1S/C12H9NO2/c14-12(15)11-3-1-2-10(8-11)9-4-6-13-7-5-9/h1-8H,(H,14,15)
Definition date:	2015-09-21
Last modified:	2016-05-27
Release date:	2016-06-01
Identifier:	3-(pyridin-4-yl)benzoic acid

OB1

OB1
Name:	(1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-N-phenyl-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
Formula:	C24 H21 N O5 S
SMILES:	c1c(O)ccc(c1)C3=C(c2ccc(O)cc2)C4OC3C(C4)S(Nc5ccccc5)(=O)=O
InChi:	InChI=1S/C24H21NO5S/c26-18-10-6-15(7-11-18)22-20-14-21(31(28,29)25-17-4-2-1-3-5-17)24(30-20)23(22)16-8-12-19(27)13-9-16/h1-13,20-21,24-27H,14H2/t20-,21+,24+/m0/s1
Definition date:	2015-05-18
Last modified:	2016-05-27
Release date:	2016-06-01
Identifier:	(1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-N-phenyl-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide

OB2

OB2
Name:	(1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-N-methyl-N-phenyl-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
Formula:	C25 H23 N O5 S
SMILES:	c1c(ccc(c1)O)C2=C(C3C(CC2O3)S(=O)(N(c4ccccc4)C)=O)c5ccc(O)cc5
InChi:	InChI=1S/C25H23NO5S/c1-26(18-5-3-2-4-6-18)32(29,30)22-15-21-23(16-7-11-19(27)12-8-16)24(25(22)31-21)17-9-13-20(28)14-10-17/h2-14,21-22,25,27-28H,15H2,1H3/t21-,22+,25+/m0/s1
Definition date:	2015-05-18
Last modified:	2016-05-27
Release date:	2016-06-01
Identifier:	(1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-N-methyl-N-phenyl-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide

OB3

OB3
Name:	(1S,2R,4S)-N-(2-chlorophenyl)-5,6-bis(4-hydroxyphenyl)-N-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
Formula:	C25 H22 Cl N O5 S
SMILES:	c1cc(ccc1O)C2=C(C3CC(C2O3)S(=O)(N(C)c4c(Cl)cccc4)=O)c5ccc(cc5)O
InChi:	InChI=1S/C25H22ClNO5S/c1-27(20-5-3-2-4-19(20)26)33(30,31)22-14-21-23(15-6-10-17(28)11-7-15)24(25(22)32-21)16-8-12-18(29)13-9-16/h2-13,21-22,25,28-29H,14H2,1H3/t21-,22+,25+/m0/s1
Definition date:	2015-05-21
Last modified:	2016-05-27
Release date:	2016-06-01
Identifier:	(1S,2R,4S)-N-(2-chlorophenyl)-5,6-bis(4-hydroxyphenyl)-N-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide

OB4

OB4
Name:	(1S,2R,4S)-N-ethyl-5,6-bis(4-hydroxyphenyl)-N-(4-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
Formula:	C27 H27 N O6 S
SMILES:	c1c(ccc(c1)C3=C(c2ccc(O)cc2)C4OC3C(C4)S(=O)(N(c5ccc(OC)cc5)CC)=O)O
InChi:	InChI=1S/C27H27NO6S/c1-3-28(19-8-14-22(33-2)15-9-19)35(31,32)24-16-23-25(17-4-10-20(29)11-5-17)26(27(24)34-23)18-6-12-21(30)13-7-18/h4-15,23-24,27,29-30H,3,16H2,1-2H3/t23-,24+,27+/m0/s1
Definition date:	2015-05-21
Last modified:	2016-05-27
Release date:	2016-06-01
Identifier:	(1S,2R,4S)-N-ethyl-5,6-bis(4-hydroxyphenyl)-N-(4-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide

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