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0XJ

0XJ
Name:	(6alpha,8alpha)-6-(pent-2-yn-1-yloxy)androsta-1,4-diene-3,17-dione
Formula:	C24 H30 O3
SMILES:	O=C4C3(CCC2C1(C=CC(=O)C=C1C(OCC#CCC)CC2C3CC4)C)C
InChi:	InChI=1S/C24H30O3/c1-4-5-6-13-27-21-15-17-18-7-8-22(26)24(18,3)12-10-19(17)23(2)11-9-16(25)14-20(21)23/h9,11,14,17-19,21H,4,7-8,10,12-13,15H2,1-3H3/t17-,18-,19-,21+,23+,24-/m0/s1
Definition date:	2012-08-28
Last modified:	2012-09-07
Release date:	2012-09-07
Identifier:	(6alpha,8alpha)-6-(pent-2-yn-1-yloxy)androsta-1,4-diene-3,17-dione

DWA

DWA
Name:	(4R)-4-[3-(2-fluoropyridin-3-yl)phenyl]-4-(4-methoxyphenyl)-4,5-dihydro-1,3-oxazol-2-amine
Formula:	C21 H18 F N3 O2
SMILES:	Fc4ncccc4c1cccc(c1)C2(N=C(OC2)N)c3ccc(OC)cc3
InChi:	InChI=1S/C21H18FN3O2/c1-26-17-9-7-15(8-10-17)21(13-27-20(23)25-21)16-5-2-4-14(12-16)18-6-3-11-24-19(18)22/h2-12H,13H2,1H3,(H2,23,25)/t21-/m1/s1
Definition date:	2012-07-03
Last modified:	2012-09-07
Release date:	2012-09-07
Identifier:	(4R)-4-[3-(2-fluoropyridin-3-yl)phenyl]-4-(4-methoxyphenyl)-4,5-dihydro-1,3-oxazol-2-amine

DWB

DWB
Name:	(4S)-2'-(5-chloro-2-fluorophenyl)-7'-methoxyspiro[1,3-oxazole-4,9'-xanthen]-2-amine
Formula:	C22 H16 Cl F N2 O3
SMILES:	Clc1cc(c(F)cc1)c5ccc4Oc2c(cc(OC)cc2)C3(N=C(OC3)N)c4c5
InChi:	InChI=1S/C22H16ClFN2O3/c1-27-14-4-7-20-17(10-14)22(11-28-21(25)26-22)16-8-12(2-6-19(16)29-20)15-9-13(23)3-5-18(15)24/h2-10H,11H2,1H3,(H2,25,26)/t22-/m0/s1
Definition date:	2012-07-03
Last modified:	2012-09-07
Release date:	2012-09-07
Identifier:	(4S)-2'-(5-chloro-2-fluorophenyl)-7'-methoxyspiro[1,3-oxazole-4,9'-xanthen]-2-amine

DWD

DWD
Name:	(4S)-2'-(2-methylpropoxy)-7'-(pyrimidin-5-yl)spiro[1,3-oxazole-4,9'-xanthen]-2-amine
Formula:	C23 H22 N4 O3
SMILES:	O4c2ccc(c1cncnc1)cc2C3(N=C(OC3)N)c5c4ccc(OCC(C)C)c5
InChi:	InChI=1S/C23H22N4O3/c1-14(2)11-28-17-4-6-21-19(8-17)23(12-29-22(24)27-23)18-7-15(3-5-20(18)30-21)16-9-25-13-26-10-16/h3-10,13-14H,11-12H2,1-2H3,(H2,24,27)/t23-/m0/s1
Definition date:	2012-07-03
Last modified:	2012-09-07
Release date:	2012-09-07
Identifier:	(4S)-2'-(2-methylpropoxy)-7'-(pyrimidin-5-yl)spiro[1,3-oxazole-4,9'-xanthen]-2-amine

07T

07T
Name:	6-(3-aminobenzyl)-4-methyl-2-methylsulfinyl-4,6-dihydro-5H-thieno[2',3':4,5]pyrrolo[2,3-d]pyridazin-5-one
Formula:	C17 H16 N4 O2 S2
SMILES:	O=C1N(N=Cc3c1n(c2cc(sc23)S(=O)C)C)Cc4cccc(N)c4
InChi:	InChI=1S/C17H16N4O2S2/c1-20-13-7-14(25(2)23)24-16(13)12-8-19-21(17(22)15(12)20)9-10-4-3-5-11(18)6-10/h3-8H,9,18H2,1-2H3/t25-/m1/s1
Definition date:	2011-10-05
Last modified:	2012-09-07
Release date:	2012-09-07
Identifier:	6-(3-aminobenzyl)-4-methyl-2-[(R)-methylsulfinyl]-4,6-dihydro-5H-thieno[2',3':4,5]pyrrolo[2,3-d]pyridazin-5-one

D63

D63
Name:	4'-(5-carbamimidoyl-1H-benzimidazol-2-yl)biphenyl-4-carboxamide
Formula:	C21 H17 N5 O
SMILES:	O=C(N)c1ccc(cc1)c4ccc(c3nc2cc(ccc2n3)C(=[N@H])N)cc4
InChi:	InChI=1S/C21H17N5O/c22-19(23)16-9-10-17-18(11-16)26-21(25-17)15-7-3-13(4-8-15)12-1-5-14(6-2-12)20(24)27/h1-11H,(H3,22,23)(H2,24,27)(H,25,26)
Definition date:	2011-04-26
Last modified:	2012-09-07
Release date:	2012-09-07
Identifier:	4'-(5-carbamimidoyl-1H-benzimidazol-2-yl)biphenyl-4-carboxamide

D83

D83
Name:	2-(4'-carbamimidoylbiphenyl-4-yl)-1H-indole-6-carboximidamide
Formula:	C22 H19 N5
SMILES:	[N@H]=C(N)c1ccc(cc1)c4ccc(c3cc2ccc(cc2n3)C(=[N@H])N)cc4
InChi:	InChI=1S/C22H19N5/c23-21(24)16-7-3-14(4-8-16)13-1-5-15(6-2-13)19-11-17-9-10-18(22(25)26)12-20(17)27-19/h1-12,27H,(H3,23,24)(H3,25,26)
Definition date:	2011-05-11
Last modified:	2012-09-07
Release date:	2012-09-07
Identifier:	2-(4'-carbamimidoylbiphenyl-4-yl)-1H-indole-6-carboximidamide

G29

G29
Name:	(6alpha,8alpha)-6-(but-2-yn-1-yloxy)androsta-1,4-diene-3,17-dione
Formula:	C23 H28 O3
SMILES:	O=C4C3(CCC2C1(C=CC(=O)C=C1C(OCC#CC)CC2C3CC4)C)C
InChi:	InChI=1S/C23H28O3/c1-4-5-12-26-20-14-16-17-6-7-21(25)23(17,3)11-9-18(16)22(2)10-8-15(24)13-19(20)22/h8,10,13,16-18,20H,6-7,9,11-12,14H2,1-3H3/t16-,17-,18-,20+,22+,23-/m0/s1
Definition date:	2012-08-28
Last modified:	2012-09-07
Release date:	2012-09-07
Identifier:	(6alpha,8alpha)-6-(but-2-yn-1-yloxy)androsta-1,4-diene-3,17-dione

TQU

TQU
Name:	4-(1H-1,2,4-triazol-1-yl)quinolin-6-amine
Formula:	C11 H9 N5
SMILES:	n1ccc(c2cc(N)ccc12)n3ncnc3
InChi:	InChI=1S/C11H9N5/c12-8-1-2-10-9(5-8)11(3-4-14-10)16-7-13-6-15-16/h1-7H,12H2
Definition date:	2012-07-20
Last modified:	2012-08-31
Release date:	2012-08-31
Identifier:	4-(1H-1,2,4-triazol-1-yl)quinolin-6-amine

0J9

0J9
Name:	1-tert-butyl-3-(naphthalen-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Formula:	C19 H19 N5
SMILES:	n1c(c2c(nc1)n(nc2c4c3ccccc3ccc4)C(C)(C)C)N
InChi:	InChI=1S/C19H19N5/c1-19(2,3)24-18-15(17(20)21-11-22-18)16(23-24)14-10-6-8-12-7-4-5-9-13(12)14/h4-11H,1-3H3,(H2,20,21,22)
Definition date:	2012-08-13
Last modified:	2012-08-31
Release date:	2012-08-31
Identifier:	1-tert-butyl-3-(naphthalen-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

TTY

TTY
Name:	4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid
Formula:	C9 H8 O4
SMILES:	O=C(O)c1c2c(oc1)CCCC2=O
InChi:	InChI=1S/C9H8O4/c10-6-2-1-3-7-8(6)5(4-13-7)9(11)12/h4H,1-3H2,(H,11,12)
Definition date:	2012-07-23
Last modified:	2012-08-31
Release date:	2012-08-31
Identifier:	4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid

0JN

0JN
Name:	1-tert-butyl-3-(naphthalen-1-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Formula:	C20 H21 N5
SMILES:	n1c(c2c(nc1)n(nc2Cc4c3ccccc3ccc4)C(C)(C)C)N
InChi:	InChI=1S/C20H21N5/c1-20(2,3)25-19-17(18(21)22-12-23-19)16(24-25)11-14-9-6-8-13-7-4-5-10-15(13)14/h4-10,12H,11H2,1-3H3,(H2,21,22,23)
Definition date:	2012-08-13
Last modified:	2012-08-31
Release date:	2012-08-31
Identifier:	1-tert-butyl-3-(naphthalen-1-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

0JX

0JX
Name:	(3E)-4-hydroxybut-3-en-1-yl trihydrogen diphosphate
Formula:	C4 H10 O8 P2
SMILES:	O=P(O)(O)OP(=O)(OCCC=CO)O
InChi:	InChI=1S/C4H10O8P2/c5-3-1-2-4-11-14(9,10)12-13(6,7)8/h1,3,5H,2,4H2,(H,9,10)(H2,6,7,8)/b3-1+
Definition date:	2012-01-27
Last modified:	2012-08-31
Release date:	2012-08-31
Identifier:	(3E)-4-hydroxybut-3-en-1-yl trihydrogen diphosphate

0K2

0K2
Name:	4-oxobutyl trihydrogen diphosphate
Formula:	C4 H10 O8 P2
SMILES:	O=P(O)(O)OP(=O)(OCCCC=O)O
InChi:	InChI=1S/C4H10O8P2/c5-3-1-2-4-11-14(9,10)12-13(6,7)8/h3H,1-2,4H2,(H,9,10)(H2,6,7,8)
Definition date:	2012-01-27
Last modified:	2012-08-31
Release date:	2012-08-31
Identifier:	4-oxobutyl trihydrogen diphosphate

0NJ

0NJ
Name:	2-(2-fluorophenyl)-6-methoxy-1,3-benzothiazole
Formula:	C14 H10 F N O S
SMILES:	Fc3ccccc3c1nc2ccc(OC)cc2s1
InChi:	InChI=1S/C14H10FNOS/c1-17-9-6-7-12-13(8-9)18-14(16-12)10-4-2-3-5-11(10)15/h2-8H,1H3
Definition date:	2012-03-18
Last modified:	2012-08-31
Release date:	2012-08-31
Identifier:	2-(2-fluorophenyl)-6-methoxy-1,3-benzothiazole

TZF

TZF
Name:	4-(1H-1,2,4-triazol-1-yl)phenol
Formula:	C8 H7 N3 O
SMILES:	n1cn(nc1)c2ccc(O)cc2
InChi:	InChI=1S/C8H7N3O/c12-8-3-1-7(2-4-8)11-6-9-5-10-11/h1-6,12H
Definition date:	2012-07-23
Last modified:	2012-08-31
Release date:	2012-08-31
Identifier:	4-(1H-1,2,4-triazol-1-yl)phenol

TZM

TZM
Name:	3-(1H-1,2,4-triazol-1-ylmethyl)aniline
Formula:	C9 H10 N4
SMILES:	n1cn(nc1)Cc2cc(N)ccc2
InChi:	InChI=1S/C9H10N4/c10-9-3-1-2-8(4-9)5-13-7-11-6-12-13/h1-4,6-7H,5,10H2
Definition date:	2012-07-23
Last modified:	2012-08-31
Release date:	2012-08-31
Identifier:	3-(1H-1,2,4-triazol-1-ylmethyl)aniline

0R1

0R1
Name:	1,2-benzisoxazole
Formula:	C7 H5 N O
SMILES:	n2oc1ccccc1c2
InChi:	InChI=1S/C7H5NO/c1-2-4-7-6(3-1)5-8-9-7/h1-5H
Definition date:	2012-04-21
Last modified:	2012-08-31
Release date:	2012-08-31
Identifier:	1,2-benzoxazole

0RU

0RU
Name:	8-methyl-2-[(pyrimidin-2-ylsulfanyl)methyl]quinazolin-4(1H)-one
Formula:	C14 H12 N4 O S
SMILES:	O=C2N=C(Nc1c(cccc12)C)CSc3ncccn3
InChi:	InChI=1S/C14H12N4OS/c1-9-4-2-5-10-12(9)17-11(18-13(10)19)8-20-14-15-6-3-7-16-14/h2-7H,8H2,1H3,(H,17,18,19)
Definition date:	2012-05-07
Last modified:	2012-08-31
Release date:	2012-08-31
Identifier:	8-methyl-2-[(pyrimidin-2-ylsulfanyl)methyl]quinazolin-4(1H)-one

0RY

0RY
Name:	(2Z)-4-[(3-carbamoylphenyl)amino]-4-oxobut-2-enoic acid
Formula:	C11 H10 N2 O4
SMILES:	O=C(Nc1cc(ccc1)C(=O)N)/C=CC(=O)O
InChi:	InChI=1S/C11H10N2O4/c12-11(17)7-2-1-3-8(6-7)13-9(14)4-5-10(15)16/h1-6H,(H2,12,17)(H,13,14)(H,15,16)/b5-4-
Definition date:	2012-05-11
Last modified:	2012-08-31
Release date:	2012-08-31
Identifier:	(2Z)-4-[(3-carbamoylphenyl)amino]-4-oxobut-2-enoic acid

0RZ

0RZ
Name:	(2E)-4-[(3-carbamoylphenyl)amino]-4-oxobut-2-enoic acid
Formula:	C11 H10 N2 O4
SMILES:	O=C(Nc1cc(ccc1)C(=O)N)C=CC(=O)O
InChi:	InChI=1S/C11H10N2O4/c12-11(17)7-2-1-3-8(6-7)13-9(14)4-5-10(15)16/h1-6H,(H2,12,17)(H,13,14)(H,15,16)/b5-4+
Definition date:	2012-05-11
Last modified:	2012-08-31
Release date:	2012-08-31
Identifier:	(2E)-4-[(3-carbamoylphenyl)amino]-4-oxobut-2-enoic acid

0SF

0SF
Name:	(2R)-3-{[4-(4-chloro-3-ethylphenoxy)pyrimidin-2-yl][3-(1,1,2,2-tetrafluoroethoxy)benzyl]amino}-1,1,1-trifluoropropan-2-ol
Formula:	C24 H21 Cl F7 N3 O3
SMILES:	FC(F)C(F)(F)Oc1cccc(c1)CN(c3nc(Oc2cc(c(Cl)cc2)CC)ccn3)CC(O)C(F)(F)F
InChi:	InChI=1S/C24H21ClF7N3O3/c1-2-15-11-16(6-7-18(15)25)37-20-8-9-33-22(34-20)35(13-19(36)23(28,29)30)12-14-4-3-5-17(10-14)38-24(31,32)21(26)27/h3-11,19,21,36H,2,12-13H2,1H3/t19-/m1/s1
Definition date:	2012-05-21
Last modified:	2012-08-31
Release date:	2012-08-31
Identifier:	(2R)-3-{[4-(4-chloro-3-ethylphenoxy)pyrimidin-2-yl][3-(1,1,2,2-tetrafluoroethoxy)benzyl]amino}-1,1,1-trifluoropropan-2-ol

0SK

0SK
Name:	8-(hydroxyamino)-2-[(2S)-2-methyl-1,4-dioxa-8-azaspiro[4.5]dec-8-yl]-6-(trifluoromethyl)-4H-1,3-benzothiazin-4-one
Formula:	C17 H18 F3 N3 O4 S
SMILES:	FC(F)(F)c2cc(c1SC(=NC(=O)c1c2)N4CCC3(OCC(O3)C)CC4)NO
InChi:	InChI=1S/C17H18F3N3O4S/c1-9-8-26-16(27-9)2-4-23(5-3-16)15-21-14(24)11-6-10(17(18,19)20)7-12(22-25)13(11)28-15/h6-7,9,22,25H,2-5,8H2,1H3/t9-/m0/s1
Definition date:	2012-05-23
Last modified:	2012-08-31
Release date:	2012-08-31
Identifier:	8-(hydroxyamino)-2-[(2S)-2-methyl-1,4-dioxa-8-azaspiro[4.5]dec-8-yl]-6-(trifluoromethyl)-4H-1,3-benzothiazin-4-one

0T6

0T6
Name:	1-(2-chlorophenyl)-6,8-dimethoxy-3-methylimidazo[5,1-c][1,2,4]benzotriazine
Formula:	C18 H15 Cl N4 O2
SMILES:	Clc4ccccc4c3nc(c2nnc1c(OC)cc(OC)cc1n23)C
InChi:	InChI=1S/C18H15ClN4O2/c1-10-17-22-21-16-14(8-11(24-2)9-15(16)25-3)23(17)18(20-10)12-6-4-5-7-13(12)19/h4-9H,1-3H3
Definition date:	2012-05-31
Last modified:	2012-08-31
Release date:	2012-08-31
Identifier:	1-(2-chlorophenyl)-6,8-dimethoxy-3-methylimidazo[5,1-c][1,2,4]benzotriazine

0T7

0T7
Name:	3,4-dimethyl-1-propyl-7-(quinolin-2-ylmethoxy)imidazo[1,5-a]quinoxaline
Formula:	C25 H24 N4 O
SMILES:	n4c3c(ccc(OCc1nc2c(cc1)cccc2)c3)n5c(c4C)c(nc5CCC)C
InChi:	InChI=1S/C25H24N4O/c1-4-7-24-27-17(3)25-16(2)26-22-14-20(12-13-23(22)29(24)25)30-15-19-11-10-18-8-5-6-9-21(18)28-19/h5-6,8-14H,4,7,15H2,1-3H3
Definition date:	2012-05-31
Last modified:	2012-08-31
Release date:	2012-08-31
Identifier:	3,4-dimethyl-1-propyl-7-(quinolin-2-ylmethoxy)imidazo[1,5-a]quinoxaline

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