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1EQ

1EQ
Name:	3-[1-(4-chlorophenyl)cyclopropyl]-8-cyclopropyl[1,2,4]triazolo[4,3-a]pyridine
Formula:	C18 H16 Cl N3
SMILES:	Clc1ccc(cc1)C5(c3nnc2c(cccn23)C4CC4)CC5
InChi:	InChI=1S/C18H16ClN3/c19-14-7-5-13(6-8-14)18(9-10-18)17-21-20-16-15(12-3-4-12)2-1-11-22(16)17/h1-2,5-8,11-12H,3-4,9-10H2
Definition date:	2013-01-07
Last modified:	2014-06-06
Release date:	2014-06-11
Identifier:	3-[1-(4-chlorophenyl)cyclopropyl]-8-cyclopropyl[1,2,4]triazolo[4,3-a]pyridine

1XC

1XC
Name:	6-({4-[(3,5-difluorophenyl)sulfonyl]benzyl}carbamoyl)-1-(5-O-phosphono-beta-D-ribofuranosyl)imidazo[1,2-a]pyridin-1-ium
Formula:	C26 H25 F2 N3 O10 P S
SMILES:	Fc1cc(cc(F)c1)S(=O)(=O)c2ccc(cc2)CNC(=O)c4cn3cc[n+](c3cc4)C5OC(C(O)C5O)COP(=O)(O)O
InChi:	InChI=1S/C26H24F2N3O10PS/c27-17-9-18(28)11-20(10-17)43(38,39)19-4-1-15(2-5-19)12-29-25(34)16-3-6-22-30(13-16)7-8-31(22)26-24(33)23(32)21(41-26)14-40-42(35,36)37/h1-11,13,21,23-24,26,32-33H,12,14H2,(H2-,29,34,35,36,37)/p+1/t21-,23-,24-,26-/m1/s1
Definition date:	2013-07-24
Last modified:	2014-06-06
Release date:	2014-06-11
Identifier:	6-({4-[(3,5-difluorophenyl)sulfonyl]benzyl}carbamoyl)-1-(5-O-phosphono-beta-D-ribofuranosyl)imidazo[1,2-a]pyridin-1-ium

1XD

1XD
Name:	N-{4-[(3,5-difluorophenyl)sulfonyl]benzyl}imidazo[1,2-a]pyridine-7-carboxamide
Formula:	C21 H15 F2 N3 O3 S
SMILES:	Fc1cc(cc(F)c1)S(=O)(=O)c2ccc(cc2)CNC(=O)c3cc4nccn4cc3
InChi:	InChI=1S/C21H15F2N3O3S/c22-16-10-17(23)12-19(11-16)30(28,29)18-3-1-14(2-4-18)13-25-21(27)15-5-7-26-8-6-24-20(26)9-15/h1-12H,13H2,(H,25,27)
Definition date:	2013-07-24
Last modified:	2014-06-06
Release date:	2014-06-11
Identifier:	N-{4-[(3,5-difluorophenyl)sulfonyl]benzyl}imidazo[1,2-a]pyridine-7-carboxamide

C91

C91
Name:	N-(naphthalen-2-yl)-2-[2-(pyridin-2-yl)-1H-benzimidazol-1-yl]acetamide
Formula:	C24 H18 N4 O
SMILES:	O=C(Nc2cc1ccccc1cc2)Cn4c5ccccc5nc4c3ncccc3
InChi:	InChI=1S/C24H18N4O/c29-23(26-19-13-12-17-7-1-2-8-18(17)15-19)16-28-22-11-4-3-9-20(22)27-24(28)21-10-5-6-14-25-21/h1-15H,16H2,(H,26,29)
Definition date:	2013-10-03
Last modified:	2014-06-06
Release date:	2014-06-11
Identifier:	N-(naphthalen-2-yl)-2-[2-(pyridin-2-yl)-1H-benzimidazol-1-yl]acetamide

2E5

2E5
Name:	pyridin-4-ylmethyl trihydrogen diphosphate
Formula:	C6 H9 N O7 P2
SMILES:	O=P(O)(O)OP(=O)(OCc1ccncc1)O
InChi:	InChI=1S/C6H9NO7P2/c8-15(9,10)14-16(11,12)13-5-6-1-3-7-4-2-6/h1-4H,5H2,(H,11,12)(H2,8,9,10)
Definition date:	2013-09-26
Last modified:	2014-06-06
Release date:	2014-06-11
Identifier:	pyridin-4-ylmethyl trihydrogen diphosphate

2E6

2E6
Name:	pyridin-2-ylmethyl trihydrogen diphosphate
Formula:	C6 H9 N O7 P2
SMILES:	O=P(O)(O)OP(=O)(OCc1ncccc1)O
InChi:	InChI=1S/C6H9NO7P2/c8-15(9,10)14-16(11,12)13-5-6-3-1-2-4-7-6/h1-4H,5H2,(H,11,12)(H2,8,9,10)
Definition date:	2013-09-26
Last modified:	2014-06-06
Release date:	2014-06-11
Identifier:	pyridin-2-ylmethyl trihydrogen diphosphate

2EO

2EO
Name:	2-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)-N-(6,7,8,9-tetrahydrodibenzo[b,d]furan-3-yl)acetamide
Formula:	C23 H21 N3 O3
SMILES:	O=C2c1ccccc1C(=NN2C)CC(=O)Nc5ccc3c(oc4c3CCCC4)c5
InChi:	InChI=1S/C23H21N3O3/c1-26-23(28)18-8-3-2-6-15(18)19(25-26)13-22(27)24-14-10-11-17-16-7-4-5-9-20(16)29-21(17)12-14/h2-3,6,8,10-12H,4-5,7,9,13H2,1H3,(H,24,27)
Definition date:	2013-09-30
Last modified:	2014-06-06
Release date:	2014-06-11
Identifier:	2-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)-N-(6,7,8,9-tetrahydrodibenzo[b,d]furan-3-yl)acetamide

2OZ

2OZ
Name:	(2R,3S,4R,5S)-N-(4-fluorophenyl)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidine-1-carbothioamide
Formula:	C13 H17 F N2 O4 S
SMILES:	S=C(Nc1ccc(F)cc1)N2C(C(O)C(O)C(O)C2)CO
InChi:	InChI=1S/C13H17FN2O4S/c14-7-1-3-8(4-2-7)15-13(21)16-5-10(18)12(20)11(19)9(16)6-17/h1-4,9-12,17-20H,5-6H2,(H,15,21)/t9-,10+,11+,12-/m1/s1
Definition date:	2013-12-20
Last modified:	2014-06-06
Release date:	2014-06-11
Identifier:	(2R,3S,4R,5S)-N-(4-fluorophenyl)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidine-1-carbothioamide

HY4

HY4
Name:	(2R)-2,3-dibutoxypropyl hydrogen (S)-propylphosphonate
Formula:	C14 H31 O5 P
SMILES:	O=P(OCC(OCCCC)COCCCC)(O)CCC
InChi:	InChI=1S/C14H31O5P/c1-4-7-9-17-12-14(18-10-8-5-2)13-19-20(15,16)11-6-3/h14H,4-13H2,1-3H3,(H,15,16)/t14-/m1/s1
Definition date:	2014-04-16
Last modified:	2014-06-06
Release date:	2014-06-11
Identifier:	(2R)-2,3-dibutoxypropyl hydrogen (S)-propylphosphonate

XDA

XDA
Name:	4-{[2-(phosphonooxy)ethyl]carbamoyl}benzyl [(1R,6S)-6-(dimethylcarbamoyl)cyclohex-2-en-1-yl]carbamate
Formula:	C20 H28 N3 O8 P
SMILES:	O=P(O)(O)OCCNC(=O)c1ccc(cc1)COC(=O)NC2C=CCCC2C(=O)N(C)C
InChi:	InChI=1S/C20H28N3O8P/c1-23(2)19(25)16-5-3-4-6-17(16)22-20(26)30-13-14-7-9-15(10-8-14)18(24)21-11-12-31-32(27,28)29/h4,6-10,16-17H,3,5,11-13H2,1-2H3,(H,21,24)(H,22,26)(H2,27,28,29)/t16-,17+/m0/s1
Definition date:	2014-01-07
Last modified:	2014-05-30
Release date:	2014-06-04
Identifier:	4-{[2-(phosphonooxy)ethyl]carbamoyl}benzyl [(1R,6S)-6-(dimethylcarbamoyl)cyclohex-2-en-1-yl]carbamate

X4C

X4C
Name:	8-methyl-6-[2-(5-methyl-1-phenyl-1H-benzimidazol-2-yl)ethyl]imidazo[1,5-a]pyrimidine
Formula:	C23 H21 N5
SMILES:	n2c1cc(ccc1n(c2CCc4nc(c3ncccn34)C)c5ccccc5)C
InChi:	InChI=1S/C23H21N5/c1-16-9-10-20-19(15-16)26-22(28(20)18-7-4-3-5-8-18)12-11-21-25-17(2)23-24-13-6-14-27(21)23/h3-10,13-15H,11-12H2,1-2H3
Definition date:	2014-03-13
Last modified:	2014-05-30
Release date:	2014-06-04
Identifier:	8-methyl-6-[2-(5-methyl-1-phenyl-1H-benzimidazol-2-yl)ethyl]imidazo[1,5-a]pyrimidine

X4D

X4D
Name:	7-[2-(5-methyl-1-phenyl-1H-benzimidazol-2-yl)ethyl]imidazo[1,5-b]pyridazine
Formula:	C22 H19 N5
SMILES:	n1c(n2ncccc2c1)CCc5nc3cc(ccc3n5c4ccccc4)C
InChi:	InChI=1S/C22H19N5/c1-16-9-10-20-19(14-16)25-22(26(20)17-6-3-2-4-7-17)12-11-21-23-15-18-8-5-13-24-27(18)21/h2-10,13-15H,11-12H2,1H3
Definition date:	2014-03-13
Last modified:	2014-05-30
Release date:	2014-06-04
Identifier:	7-[2-(5-methyl-1-phenyl-1H-benzimidazol-2-yl)ethyl]imidazo[1,5-b]pyridazine

YPT

YPT
Name:	cis-diamino(diiodo)platinum
Formula:	H4 I2 N2 Pt
SMILES:	[I-][Pt+2]([I-])(N)N
InChi:	InChI=1S/2HI.2H2N.Pt/h2*1H
Definition date:	2013-09-18
Last modified:	2014-05-30
Release date:	2014-06-04
Identifier:	diamino(diiodo)platinum

Y9Z

Y9Z
Name:	5'-O-[(S)-{[(S)-[2-(acetylamino)ethoxy](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]guanosine
Formula:	C14 H22 N6 O12 P2
SMILES:	O=P(OCCNC(=O)C)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O
InChi:	InChI=1S/C14H22N6O12P2/c1-6(21)16-2-3-29-33(25,26)32-34(27,28)30-4-7-9(22)10(23)13(31-7)20-5-17-8-11(20)18-14(15)19-12(8)24/h5,7,9-10,13,22-23H,2-4H2,1H3,(H,16,21)(H,25,26)(H,27,28)(H3,15,18,19,24)/t7-,9-,10-,13-/m1/s1
Definition date:	2013-12-27
Last modified:	2014-05-30
Release date:	2014-06-04
Identifier:	5'-O-[(S)-{[(S)-[2-(acetylamino)ethoxy](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]guanosine

2V6

2V6
Name:	N-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5-methyl-2-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
Formula:	C14 H7 F8 N5
SMILES:	FC(F)(F)c1c(F)cc(cc1F)Nc2cc(nc3nc(nn23)C(F)(F)F)C
InChi:	InChI=1S/C14H7F8N5/c1-5-2-9(27-12(23-5)25-11(26-27)14(20,21)22)24-6-3-7(15)10(8(16)4-6)13(17,18)19/h2-4,24H,1H3
Definition date:	2014-02-20
Last modified:	2014-05-30
Release date:	2014-06-04
Identifier:	N-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5-methyl-2-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

2VT

2VT
Name:	N-[1-(3-cyanobenzyl)-1H-pyrazol-4-yl]-2H-indazole-3-carboxamide
Formula:	C19 H14 N6 O
SMILES:	N#Cc1cccc(c1)Cn2ncc(c2)NC(=O)c3c4ccccc4nn3
InChi:	InChI=1S/C19H14N6O/c20-9-13-4-3-5-14(8-13)11-25-12-15(10-21-25)22-19(26)18-16-6-1-2-7-17(16)23-24-18/h1-8,10,12H,11H2,(H,22,26)(H,23,24)
Definition date:	2014-02-27
Last modified:	2014-05-30
Release date:	2014-06-04
Identifier:	N-[1-(3-cyanobenzyl)-1H-pyrazol-4-yl]-2H-indazole-3-carboxamide

2VU

2VU
Name:	N-[1-(3-cyanobenzyl)-1H-pyrazol-4-yl]-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide
Formula:	C22 H16 N8 O
SMILES:	N#Cc1cccc(c1)Cn2ncc(c2)NC(=O)c5nnc4cc(c3cnnc3)ccc45
InChi:	InChI=1S/C22H16N8O/c23-8-14-2-1-3-15(6-14)12-30-13-18(11-26-30)27-22(31)21-19-5-4-16(7-20(19)28-29-21)17-9-24-25-10-17/h1-7,9-11,13H,12H2,(H,24,25)(H,27,31)(H,28,29)
Definition date:	2014-02-27
Last modified:	2014-05-30
Release date:	2014-06-04
Identifier:	N-[1-(3-cyanobenzyl)-1H-pyrazol-4-yl]-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide

2VV

2VV
Name:	N-{1-[(1S)-3-(dimethylamino)-1-phenylpropyl]-1H-pyrazol-4-yl}-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide
Formula:	C25 H26 N8 O
SMILES:	O=C(Nc1cn(nc1)C(c2ccccc2)CCN(C)C)c5nnc4cc(c3cnnc3)ccc45
InChi:	InChI=1S/C25H26N8O/c1-32(2)11-10-23(17-6-4-3-5-7-17)33-16-20(15-28-33)29-25(34)24-21-9-8-18(12-22(21)30-31-24)19-13-26-27-14-19/h3-9,12-16,23H,10-11H2,1-2H3,(H,26,27)(H,29,34)(H,30,31)/t23-/m0/s1
Definition date:	2014-02-27
Last modified:	2014-05-30
Release date:	2014-06-04
Identifier:	N-{1-[(1S)-3-(dimethylamino)-1-phenylpropyl]-1H-pyrazol-4-yl}-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide

2VW

2VW
Name:	N-{1-[(1R)-3-(dimethylamino)-1-phenylpropyl]-1H-pyrazol-4-yl}-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide
Formula:	C25 H26 N8 O
SMILES:	O=C(Nc1cn(nc1)C(c2ccccc2)CCN(C)C)c5nnc4cc(c3cnnc3)ccc45
InChi:	InChI=1S/C25H26N8O/c1-32(2)11-10-23(17-6-4-3-5-7-17)33-16-20(15-28-33)29-25(34)24-21-9-8-18(12-22(21)30-31-24)19-13-26-27-14-19/h3-9,12-16,23H,10-11H2,1-2H3,(H,26,27)(H,29,34)(H,30,31)/t23-/m1/s1
Definition date:	2014-02-27
Last modified:	2014-05-30
Release date:	2014-06-04
Identifier:	N-{1-[(1R)-3-(dimethylamino)-1-phenylpropyl]-1H-pyrazol-4-yl}-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide

2QC

2QC
Name:	1-[4-(1,2,3-thiadiazol-4-yl)phenyl]methanamine
Formula:	C9 H9 N3 S
SMILES:	n1nscc1c2ccc(cc2)CN
InChi:	InChI=1S/C9H9N3S/c10-5-7-1-3-8(4-2-7)9-6-13-12-11-9/h1-4,6H,5,10H2
Definition date:	2014-01-08
Last modified:	2014-05-30
Release date:	2014-06-04
Identifier:	1-[4-(1,2,3-thiadiazol-4-yl)phenyl]methanamine

ZHK

ZHK
Name:	(2R)-2-{[5-cyano-4-(3,4-dichlorophenyl)-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}-N-(4-sulfamoylphenyl)propanamide
Formula:	C20 H15 Cl2 N5 O4 S2
SMILES:	N#CC2=C(N=C(SC(C(=O)Nc1ccc(cc1)S(=O)(=O)N)C)NC2=O)c3ccc(Cl)c(Cl)c3
InChi:	InChI=1S/C20H15Cl2N5O4S2/c1-10(18(28)25-12-3-5-13(6-4-12)33(24,30)31)32-20-26-17(14(9-23)19(29)27-20)11-2-7-15(21)16(22)8-11/h2-8,10H,1H3,(H,25,28)(H2,24,30,31)(H,26,27,29)/t10-/m1/s1
Definition date:	2013-04-05
Last modified:	2014-05-29
Release date:	2013-05-22
Identifier:	(2R)-2-{[5-cyano-4-(3,4-dichlorophenyl)-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}-N-(4-sulfamoylphenyl)propanamide

V3L

V3L
Name:	2'-O-(5-O-phosphono-alpha-D-ribofuranosyl)adenosine 5'-(dihydrogen phosphate)
Formula:	C15 H23 N5 O14 P2
SMILES:	O=P(O)(O)OCC4OC(n1c2ncnc(N)c2nc1)C(OC3OC(C(O)C3O)COP(=O)(O)O)C4O
InChi:	InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-11(9(22)6(32-14)2-31-36(27,28)29)34-15-10(23)8(21)5(33-15)1-30-35(24,25)26/h3-6,8-11,14-15,21-23H,1-2H2,(H2,16,17,18)(H2,24,25,26)(H2,27,28,29)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1
Definition date:	2011-12-21
Last modified:	2014-05-29
Identifier:	2'-O-(5-O-phosphono-alpha-D-ribofuranosyl)adenosine 5'-(dihydrogen phosphate)

NT4

NT4
Name:	N-(trans-4-aminocyclohexyl)-3,5-bis(4-carbamimidoylphenoxy)benzamide
Formula:	C27 H30 N6 O3
SMILES:	O=C(NC1CCC(N)CC1)c4cc(Oc2ccc(C(=[N@H])N)cc2)cc(Oc3ccc(C(=[N@H])N)cc3)c4
InChi:	InChI=1S/C27H30N6O3/c28-19-5-7-20(8-6-19)33-27(34)18-13-23(35-21-9-1-16(2-10-21)25(29)30)15-24(14-18)36-22-11-3-17(4-12-22)26(31)32/h1-4,9-15,19-20H,5-8,28H2,(H3,29,30)(H3,31,32)(H,33,34)/t19-,20-
Definition date:	2014-01-22
Last modified:	2014-05-23
Release date:	2014-05-28
Identifier:	N-(trans-4-aminocyclohexyl)-3,5-bis(4-carbamimidoylphenoxy)benzamide

NTX

NTX
Name:	N-(trans-4-aminocyclohexyl)-3,5-bis[(3-carbamimidoylbenzyl)oxy]benzamide
Formula:	C29 H34 N6 O3
SMILES:	O=C(NC1CCC(N)CC1)c4cc(OCc2cccc(C(=[N@H])N)c2)cc(OCc3cccc(C(=[N@H])N)c3)c4
InChi:	InChI=1S/C29H34N6O3/c30-23-7-9-24(10-8-23)35-29(36)22-13-25(37-16-18-3-1-5-20(11-18)27(31)32)15-26(14-22)38-17-19-4-2-6-21(12-19)28(33)34/h1-6,11-15,23-24H,7-10,16-17,30H2,(H3,31,32)(H3,33,34)(H,35,36)/t23-,24-
Definition date:	2014-01-22
Last modified:	2014-05-23
Release date:	2014-05-28
Identifier:	N-(trans-4-aminocyclohexyl)-3,5-bis[(3-carbamimidoylbenzyl)oxy]benzamide

WSD

WSD
Name:	6-acetyl-2-amino-7,7-dimethyl-7,8-dihydropteridin-4(3H)-one
Formula:	C10 H13 N5 O2
SMILES:	O=C2NC(=NC1=C2N=C(C(=O)C)C(N1)(C)C)N
InChi:	InChI=1S/C10H13N5O2/c1-4(16)6-10(2,3)15-7-5(12-6)8(17)14-9(11)13-7/h1-3H3,(H4,11,13,14,15,17)
Definition date:	2014-03-20
Last modified:	2014-05-23
Release date:	2014-05-28
Identifier:	6-acetyl-2-amino-7,7-dimethyl-7,8-dihydropteridin-4(3H)-one

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