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Q3C

Q3C
Name:	quinoline-3-carboxylic acid
Formula:	C10 H7 N O2
SMILES:	O=C(O)c1cc2ccccc2nc1
InChi:	InChI=1S/C10H7NO2/c12-10(13)8-5-7-3-1-2-4-9(7)11-6-8/h1-6H,(H,12,13)
Definition date:	2013-05-10
Last modified:	2013-05-17
Release date:	2013-05-22
Identifier:	quinoline-3-carboxylic acid

XU1

XU1
Name:	benzo[c][1,8]naphthyridin-6(5H)-one
Formula:	C12 H8 N2 O
SMILES:	O=C2c3c(c1c(nccc1)N2)cccc3
InChi:	InChI=1S/C12H8N2O/c15-12-10-5-2-1-4-8(10)9-6-3-7-13-11(9)14-12/h1-7H,(H,13,14,15)
Definition date:	2013-02-21
Last modified:	2013-05-17
Release date:	2013-05-22
Identifier:	benzo[c][1,8]naphthyridin-6(5H)-one

XU2

XU2
Name:	N-{4-[(6-oxo-5,6-dihydrobenzo[c][1,8]naphthyridin-1-yl)amino]phenyl}benzamide
Formula:	C25 H18 N4 O2
SMILES:	O=C(c1ccccc1)Nc2ccc(cc2)Nc5ccnc3c5c4c(C(=O)N3)cccc4
InChi:	InChI=1S/C25H18N4O2/c30-24(16-6-2-1-3-7-16)28-18-12-10-17(11-13-18)27-21-14-15-26-23-22(21)19-8-4-5-9-20(19)25(31)29-23/h1-15H,(H,28,30)(H2,26,27,29,31)
Definition date:	2013-02-21
Last modified:	2013-05-17
Release date:	2013-05-22
Identifier:	N-{4-[(6-oxo-5,6-dihydrobenzo[c][1,8]naphthyridin-1-yl)amino]phenyl}benzamide

5YI

5YI
Name:	(1R,2Z,3R,5E,7E)-17-{(1S)-1-[(2-ethyl-2-hydroxybutyl)sulfanyl]ethyl}-2-(2-hydroxyethylidene)-9,10-secoestra-5,7,16-triene-1,3-diol
Formula:	C28 H44 O4 S
SMILES:	OC3C(=CCO)C(O)CC(=CC=C1/CCCC2(C(=CCC12)C(SCC(O)(CC)CC)C)C)C3
InChi:	InChI=1S/C28H44O4S/c1-5-28(32,6-2)18-33-19(3)23-11-12-24-21(8-7-14-27(23,24)4)10-9-20-16-25(30)22(13-15-29)26(31)17-20/h9-11,13,19,24-26,29-32H,5-8,12,14-18H2,1-4H3/b20-9-,21-10+,22-13+/t19-,24-,25+,26+,27+/m0/s1
Definition date:	2012-06-04
Last modified:	2013-05-17
Release date:	2013-05-22
Identifier:	(1R,2Z,3R,5E,7E)-17-{(1S)-1-[(2-ethyl-2-hydroxybutyl)sulfanyl]ethyl}-2-(2-hydroxyethylidene)-9,10-secoestra-5,7,16-triene-1,3-diol

KLW

KLW
Name:	2-carbamoylbenzoic acid
Formula:	C8 H7 N O3
SMILES:	O=C(O)c1ccccc1C(=O)N
InChi:	InChI=1S/C8H7NO3/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H2,9,10)(H,11,12)
Definition date:	2013-05-08
Last modified:	2013-05-17
Release date:	2013-05-22
Identifier:	2-carbamoylbenzoic acid

KOB

KOB
Name:	2-(2,4-dinitrophenyl)-N-(4-fluorophenyl)hydrazinecarbothioamide
Formula:	C13 H10 F N5 O4 S
SMILES:	Fc1ccc(cc1)NC(=S)NNc2ccc(cc2[N+]([O-])=O)[N+]([O-])=O
InChi:	InChI=1S/C13H10FN5O4S/c14-8-1-3-9(4-2-8)15-13(24)17-16-11-6-5-10(18(20)21)7-12(11)19(22)23/h1-7,16H,(H2,15,17,24)
Definition date:	2012-08-29
Last modified:	2013-05-17
Release date:	2013-05-22
Identifier:	2-(2,4-dinitrophenyl)-N-(4-fluorophenyl)hydrazinecarbothioamide

0VJ

0VJ
Name:	2-hydroxy-3-(4-methoxybenzyl)naphthalene-1,4-dione
Formula:	C18 H14 O4
SMILES:	O=C2c1c(cccc1)C(=O)C(O)=C2Cc3ccc(OC)cc3
InChi:	InChI=1S/C18H14O4/c1-22-12-8-6-11(7-9-12)10-15-16(19)13-4-2-3-5-14(13)17(20)18(15)21/h2-9,21H,10H2,1H3
Definition date:	2012-07-12
Last modified:	2013-05-17
Release date:	2013-05-22
Identifier:	2-hydroxy-3-(4-methoxybenzyl)naphthalene-1,4-dione

0VM

0VM
Name:	2-[(4-{[3-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)amino]-1H-benzimidazole-6-carbonitrile
Formula:	C20 H12 F3 N5 O
SMILES:	FC(F)(F)c4cccnc4Oc1ccc(cc1)Nc3nc2ccc(C#N)cc2n3
InChi:	InChI=1S/C20H12F3N5O/c21-20(22,23)15-2-1-9-25-18(15)29-14-6-4-13(5-7-14)26-19-27-16-8-3-12(11-24)10-17(16)28-19/h1-10H,(H2,26,27,28)
Definition date:	2012-07-13
Last modified:	2013-05-17
Release date:	2013-05-22
Identifier:	2-[(4-{[3-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)amino]-1H-benzimidazole-6-carbonitrile

0VN

0VN
Name:	2-[(4-tert-butylphenyl)amino]-1H-benzimidazole-6-carbonitrile
Formula:	C18 H18 N4
SMILES:	N#Cc2ccc3nc(Nc1ccc(cc1)C(C)(C)C)nc3c2
InChi:	InChI=1S/C18H18N4/c1-18(2,3)13-5-7-14(8-6-13)20-17-21-15-9-4-12(11-19)10-16(15)22-17/h4-10H,1-3H3,(H2,20,21,22)
Definition date:	2012-07-13
Last modified:	2013-05-17
Release date:	2013-05-22
Identifier:	2-[(4-tert-butylphenyl)amino]-1H-benzimidazole-6-carbonitrile

15T

15T
Name:	3-(trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexyl)propanenitrile
Formula:	C19 H23 N5 O
SMILES:	N#CCCC4CCC(n3c(nc2cnc1nccc1c23)C(O)C)CC4
InChi:	InChI=1S/C19H23N5O/c1-12(25)19-23-16-11-22-18-15(8-10-21-18)17(16)24(19)14-6-4-13(5-7-14)3-2-9-20/h8,10-14,25H,2-7H2,1H3,(H,21,22)/t12-,13-,14-/m1/s1
Definition date:	2013-02-14
Last modified:	2013-05-17
Release date:	2013-05-22
Identifier:	3-(trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexyl)propanenitrile

17X

17X
Name:	(2S)-2-(2-phenyl-1H-benzimidazol-1-yl)-2-(piperidin-4-yl)ethyl 1-(1-benzyl-1H-benzimidazol-2-yl)piperidine-4-carboxylate
Formula:	C40 H42 N6 O2
SMILES:	O=C(OCC(n2c3ccccc3nc2c1ccccc1)C4CCNCC4)C8CCN(c5nc7c(n5Cc6ccccc6)cccc7)CC8
InChi:	InChI=1S/C40H42N6O2/c47-39(32-21-25-44(26-22-32)40-43-33-15-7-9-17-35(33)45(40)27-29-11-3-1-4-12-29)48-28-37(30-19-23-41-24-20-30)46-36-18-10-8-16-34(36)42-38(46)31-13-5-2-6-14-31/h1-18,30,32,37,41H,19-28H2/t37-/m1/s1
Definition date:	2013-03-26
Last modified:	2013-05-17
Release date:	2013-05-22
Identifier:	(2S)-2-(2-phenyl-1H-benzimidazol-1-yl)-2-(piperidin-4-yl)ethyl 1-(1-benzyl-1H-benzimidazol-2-yl)piperidine-4-carboxylate

18F

18F
Name:	1-benzyl-2-phenyl-1H-benzimidazole
Formula:	C20 H16 N2
SMILES:	n2c1ccccc1n(c2c3ccccc3)Cc4ccccc4
InChi:	InChI=1S/C20H16N2/c1-3-9-16(10-4-1)15-22-19-14-8-7-13-18(19)21-20(22)17-11-5-2-6-12-17/h1-14H,15H2
Definition date:	2013-03-26
Last modified:	2013-05-17
Release date:	2013-05-22
Identifier:	1-benzyl-2-phenyl-1H-benzimidazole

1BX

1BX
Name:	1-hydroxy-6-(4-hydroxybenzyl)-4-methylpyridin-2(1H)-one
Formula:	C13 H13 N O3
SMILES:	O=C1C=C(C=C(N1O)Cc2ccc(O)cc2)C
InChi:	InChI=1S/C13H13NO3/c1-9-6-11(14(17)13(16)7-9)8-10-2-4-12(15)5-3-10/h2-7,15,17H,8H2,1H3
Definition date:	2012-11-29
Last modified:	2013-05-17
Release date:	2013-05-22
Identifier:	1-hydroxy-6-(4-hydroxybenzyl)-4-methylpyridin-2(1H)-one

1BZ

1BZ
Name:	6-benzyl-1-hydroxy-4-methylpyridin-2(1H)-one
Formula:	C13 H13 N O2
SMILES:	O=C1C=C(C=C(N1O)Cc2ccccc2)C
InChi:	InChI=1S/C13H13NO2/c1-10-7-12(14(16)13(15)8-10)9-11-5-3-2-4-6-11/h2-8,16H,9H2,1H3
Definition date:	2012-11-29
Last modified:	2013-05-17
Release date:	2013-05-22
Identifier:	6-benzyl-1-hydroxy-4-methylpyridin-2(1H)-one

1OX

1OX
Name:	2-(1H-benzimidazol-1-ylmethyl)-4H-pyrido[1,2-a]pyrimidin-4-one
Formula:	C16 H12 N4 O
SMILES:	O=C2C=C(N=C1C=CC=CN12)Cn3c4ccccc4nc3
InChi:	InChI=1S/C16H12N4O/c21-16-9-12(18-15-7-3-4-8-20(15)16)10-19-11-17-13-5-1-2-6-14(13)19/h1-9,11H,10H2
Definition date:	2013-04-16
Last modified:	2013-05-17
Release date:	2013-05-22
Identifier:	2-(1H-benzimidazol-1-ylmethyl)-4H-pyrido[1,2-a]pyrimidin-4-one

1Q8

1Q8
Name:	N-(hydroxymethyl)benzamide
Formula:	C8 H9 N O2
SMILES:	O=C(NCO)c1ccccc1
InChi:	InChI=1S/C8H9NO2/c10-6-9-8(11)7-4-2-1-3-5-7/h1-5,10H,6H2,(H,9,11)
Definition date:	2013-04-25
Last modified:	2013-05-17
Release date:	2013-05-22
Identifier:	N-(hydroxymethyl)benzamide

1QB

1QB
Name:	N-(4,7-dihydro-1H-inden-6-yl)acetamide
Formula:	C11 H13 N O
SMILES:	O=C(NC2=CCC=1C=CCC=1C2)C
InChi:	InChI=1S/C11H13NO/c1-8(13)12-11-6-5-9-3-2-4-10(9)7-11/h2-3,6H,4-5,7H2,1H3,(H,12,13)
Definition date:	2013-04-25
Last modified:	2013-05-17
Release date:	2013-05-22
Identifier:	N-(4,7-dihydro-1H-inden-6-yl)acetamide

1QP

1QP
Name:	ethyl pyrazolo[1,5-a]pyridine-3-carboxylate
Formula:	C10 H10 N2 O2
SMILES:	O=C(OCC)c1c2ccccn2nc1
InChi:	InChI=1S/C10H10N2O2/c1-2-14-10(13)8-7-11-12-6-4-3-5-9(8)12/h3-7H,2H2,1H3
Definition date:	2013-04-29
Last modified:	2013-05-17
Release date:	2013-05-15
Identifier:	ethyl pyrazolo[1,5-a]pyridine-3-carboxylate

1J5

1J5
Name:	trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexanecarbonitrile
Formula:	C17 H19 N5 O
SMILES:	N#CC4CCC(n3c(nc2cnc1nccc1c23)C(O)C)CC4
InChi:	InChI=1S/C17H19N5O/c1-10(23)17-21-14-9-20-16-13(6-7-19-16)15(14)22(17)12-4-2-11(8-18)3-5-12/h6-7,9-12,23H,2-5H2,1H3,(H,19,20)/t10-,11-,12-/m1/s1
Definition date:	2013-02-14
Last modified:	2013-05-17
Release date:	2013-05-22
Identifier:	trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexanecarbonitrile

1J6

1J6
Name:	(trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexyl)acetonitrile
Formula:	C18 H21 N5 O
SMILES:	N#CCC4CCC(n3c(nc2cnc1nccc1c23)C(O)C)CC4
InChi:	InChI=1S/C18H21N5O/c1-11(24)18-22-15-10-21-17-14(7-9-20-17)16(15)23(18)13-4-2-12(3-5-13)6-8-19/h7,9-13,24H,2-6H2,1H3,(H,20,21)/t11-,12-,13-/m1/s1
Definition date:	2013-02-14
Last modified:	2013-05-17
Release date:	2013-05-22
Identifier:	(trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexyl)acetonitrile

1RM

1RM
Name:	Benzoxazinorifamycin-2c
Formula:	C56 H70 N6 O13
SMILES:	O=C8c7c1OC8(OC=CC(OC)C(C)C(OC(=O)C)C(C)C(O)C(C)C(O)C(C=CC=C(C(=O)NC=2C(=O)c(c(O)c1C)c7C3=Nc6c(OC=23)cccc6OCCCCN5CCN(CCn4ccnc4)CC5)C)C)C
InChi:	InChI=1S/C56H70N6O13/c1-31-14-12-15-32(2)55(69)59-46-50(67)42-41(45-53(46)74-40-17-13-16-39(44(40)58-45)71-28-11-10-20-60-22-24-61(25-23-60)26-27-62-21-19-57-30-62)43-52(36(6)49(42)66)75-56(8,54(43)68)72-29-18-38(70-9)33(3)51(73-37(7)63)35(5)48(65)34(4)47(31)64/h12-19,21,29-31,33-35,38,47-48,51,64-66H,10-11,20,22-28H2,1-9H3,(H,59,69)/b14-12+,29-18+,32-15?/t31-,33+,34+,35+,38-,47-,48+,51+,56-/m0/s1
Definition date:	2013-05-09
Last modified:	2013-05-17
Release date:	2013-05-22
Identifier:	(2S,16Z,18E,20S,21S,22R,23R,24R,25S,26R,27S,28E)-5,21,23-trihydroxy-12-(4-{4-[2-(1H-imidazol-1-yl)ethyl]piperazin-1-yl}butoxy)-27-methoxy-2,4,16,20,22,24,26-heptamethyl-1,6,15-trioxo-1,2-dihydro-6H-2,7-(epoxypentadeca[1,11,13]trienoimino)[1]benzofuro[4,5-a]phenoxazin-25-yl acetate

1M0

1M0
Name:	1-benzyl-2-(4-{[(2R)-2-(2-phenyl-1H-benzimidazol-1-yl)pent-4-en-1-yl]oxy}phenyl)-1H-benzimidazole
Formula:	C38 H32 N4 O
SMILES:	n2c1ccccc1n(c2c6ccc(OCC(n4c5ccccc5nc4c3ccccc3)CC=C)cc6)Cc7ccccc7
InChi:	InChI=1S/C38H32N4O/c1-2-13-31(42-36-21-12-10-19-34(36)40-38(42)29-16-7-4-8-17-29)27-43-32-24-22-30(23-25-32)37-39-33-18-9-11-20-35(33)41(37)26-28-14-5-3-6-15-28/h2-12,14-25,31H,1,13,26-27H2/t31-/m1/s1
Definition date:	2013-03-26
Last modified:	2013-05-17
Release date:	2013-05-22
Identifier:	1-benzyl-2-(4-{[(2R)-2-(2-phenyl-1H-benzimidazol-1-yl)pent-4-en-1-yl]oxy}phenyl)-1H-benzimidazole

1M1

1M1
Name:	(6R)-6-(pyridin-2-yl)-5,6-dihydrobenzimidazo[1,2-c]quinazoline
Formula:	C19 H14 N4
SMILES:	n2c1c(cccc1)n4c2c5c(NC4c3ncccc3)cccc5
InChi:	InChI=1S/C19H14N4/c1-2-8-14-13(7-1)18-22-15-9-3-4-11-17(15)23(18)19(21-14)16-10-5-6-12-20-16/h1-12,19,21H/t19-/m1/s1
Definition date:	2013-03-26
Last modified:	2013-05-17
Release date:	2013-05-22
Identifier:	(6R)-6-(pyridin-2-yl)-5,6-dihydrobenzimidazo[1,2-c]quinazoline

BYZ

BYZ
Name:	4-bromo-1H-pyrazole
Formula:	C3 H3 Br N2
SMILES:	Brc1cnnc1
InChi:	InChI=1S/C3H3BrN2/c4-3-1-5-6-2-3/h1-2H,(H,5,6)
Definition date:	2013-05-07
Last modified:	2013-05-17
Release date:	2013-05-22
Identifier:	4-bromo-1H-pyrazole

C29

C29
Name:	4-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid
Formula:	C10 H11 N O3
SMILES:	O=C(O)c2ccc1c(OCCN1C)c2
InChi:	InChI=1S/C10H11NO3/c1-11-4-5-14-9-6-7(10(12)13)2-3-8(9)11/h2-3,6H,4-5H2,1H3,(H,12,13)
Definition date:	2013-04-25
Last modified:	2013-05-17
Release date:	2013-05-22
Identifier:	4-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid

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