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7DD

7DD
Name:	7-deazaadenosine-5'-diphosphate
Formula:	C11 H16 N4 O10 P2
SMILES:	Nc1ncnc2n(ccc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
InChi:	InChI=1S/C11H16N4O10P2/c12-9-5-1-2-15(10(5)14-4-13-9)11-8(17)7(16)6(24-11)3-23-27(21,22)25-26(18,19)20/h1-2,4,6-8,11,16-17H,3H2,(H,21,22)(H2,12,13,14)(H2,18,19,20)/t6-,7-,8-,11-/m1/s1
Definition date:	2015-12-07
Last modified:	2016-06-10
Release date:	2016-06-15
Identifier:	[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphono hydrogen phosphate

7DT

7DT
Name:	7-deazaadenosine-5'-triphosphate
Formula:	C11 H17 N4 O13 P3
SMILES:	Nc1ncnc2n(ccc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
InChi:	InChI=1S/C11H17N4O13P3/c12-9-5-1-2-15(10(5)14-4-13-9)11-8(17)7(16)6(26-11)3-25-30(21,22)28-31(23,24)27-29(18,19)20/h1-2,4,6-8,11,16-17H,3H2,(H,21,22)(H,23,24)(H2,12,13,14)(H2,18,19,20)/t6-,7-,8-,11-/m1/s1
Definition date:	2015-12-07
Last modified:	2016-06-10
Release date:	2016-06-15
Identifier:	[[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate

5MF

5MF
Name:	8-ethyl-5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine
Formula:	C17 H24 N8
SMILES:	CCc1cnc(C)n2nc(CCc3nc(nn3C)N4CCCC4)nc12
InChi:	InChI=1S/C17H24N8/c1-4-13-11-18-12(2)25-16(13)19-14(21-25)7-8-15-20-17(22-23(15)3)24-9-5-6-10-24/h11H,4-10H2,1-3H3
Definition date:	2015-10-22
Last modified:	2016-03-04
Release date:	2016-03-09
Identifier:	8-ethyl-5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine

CXD

CXD
Name:	4-chloranyl-N-[[4-chloranyl-3-(3-chloranyl-5-cyano-phenoxy)-2-fluoranyl-phenyl]methyl]-1H-imidazole-5-carboxamide
Formula:	C18 H10 Cl3 F N4 O2
SMILES:	O=C(NCc2ccc(Cl)c(Oc1cc(C#N)cc(Cl)c1)c2F)c3c(Cl)ncn3
InChi:	InChI=1S/C18H10Cl3FN4O2/c19-11-3-9(6-23)4-12(5-11)28-16-13(20)2-1-10(14(16)22)7-24-18(27)15-17(21)26-8-25-15/h1-5,8H,7H2,(H,24,27)(H,25,26)
Definition date:	2012-10-15
Last modified:	2014-09-05
Release date:	2013-01-04
Identifier:	4-chloro-N-[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorobenzyl]-1H-imidazole-5-carboxamide

F1A

F1A
Name:	2,4,6-trimethylbenzenesulfonamide
Formula:	C9 H13 N O2 S
SMILES:	O=S(=O)(N)c1c(cc(cc1C)C)C
InChi:	InChI=1S/C9H13NO2S/c1-6-4-7(2)9(8(3)5-6)13(10,11)12/h4-5H,1-3H3,(H2,10,11,12)
Definition date:	2012-11-30
Last modified:	2014-09-05
Release date:	2013-09-18
Identifier:	2,4,6-trimethylbenzenesulfonamide

6KV

6KV
Name:	3-[methyl-[2-[methyl-(1-methylpiperidin-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]propanenitrile
Formula:	C17 H24 N6 S
SMILES:	N#CCCN(c2nc(nc1c2scc1)N(C3CCN(C)CC3)C)C
InChi:	InChI=1S/C17H24N6S/c1-21-10-5-13(6-11-21)23(3)17-19-14-7-12-24-15(14)16(20-17)22(2)9-4-8-18/h7,12-13H,4-6,9-11H2,1-3H3
Definition date:	2013-11-25
Last modified:	2014-07-10
Release date:	2014-07-08
Identifier:	3-(methyl{2-[methyl(1-methylpiperidin-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl}amino)propanenitrile

XBL

XBL
Name:	6-(3,4-dihydroisoquinolin-2(1H)-yl)-3-methyl-[1,2,4]triazolo[3,4-a]phthalazine
Formula:	C19 H17 N5
SMILES:	n1nc2c5c(c(nn2c1C)N4Cc3ccccc3CC4)cccc5
InChi:	InChI=1S/C19H17N5/c1-13-20-21-18-16-8-4-5-9-17(16)19(22-24(13)18)23-11-10-14-6-2-3-7-15(14)12-23/h2-9H,10-12H2,1H3
Definition date:	2014-02-12
Last modified:	2014-04-25
Release date:	2014-04-30
Identifier:	6-(3,4-dihydroisoquinolin-2(1H)-yl)-3-methyl[1,2,4]triazolo[3,4-a]phthalazine

1W7

1W7
Name:	N-(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)-1-(4-methylphenyl)methanesulfonamide
Formula:	C18 H20 N2 O3 S
SMILES:	O=S(=O)(Nc1ccc2c(c1)CCC(=O)N2C)Cc3ccc(cc3)C
InChi:	InChI=1S/C18H20N2O3S/c1-13-3-5-14(6-4-13)12-24(22,23)19-16-8-9-17-15(11-16)7-10-18(21)20(17)2/h3-6,8-9,11,19H,7,10,12H2,1-2H3
Definition date:	2013-06-28
Last modified:	2013-08-09
Release date:	2013-08-14
Identifier:	N-(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)-1-(4-methylphenyl)methanesulfonamide

10Y

10Y
Name:	(9Z)-11-{(2R,3S)-3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}undec-9-enoic acid
Formula:	C18 H30 O3
SMILES:	O=C(O)CCCCCCC/C=CCC1OC1CC=C/CC
InChi:	InChI=1S/C18H30O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h3,8,10-11,16-17H,2,4-7,9,12-15H2,1H3,(H,19,20)/b10-3-,11-8-/t16-,17+/m0/s1
Definition date:	2012-09-27
Last modified:	2012-10-12
Release date:	2012-10-12
Identifier:	(9Z)-11-{(2R,3S)-3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}undec-9-enoic acid

0J3

0J3
Name:	3-(4-methylpiperazin-1-yl)-N-(3-nitrobenzyl)-7-(trifluoromethyl)quinolin-5-amine
Formula:	C22 H22 F3 N5 O2
SMILES:	[O-][N+](=O)c1cccc(c1)CNc3c2cc(cnc2cc(c3)C(F)(F)F)N4CCN(C)CC4
InChi:	InChI=1S/C22H22F3N5O2/c1-28-5-7-29(8-6-28)18-12-19-20(10-16(22(23,24)25)11-21(19)27-14-18)26-13-15-3-2-4-17(9-15)30(31)32/h2-4,9-12,14,26H,5-8,13H2,1H3
Definition date:	2012-08-10
Last modified:	2012-09-28
Release date:	2012-09-28
Identifier:	3-(4-methylpiperazin-1-yl)-N-(3-nitrobenzyl)-7-(trifluoromethyl)quinolin-5-amine

H4K

H4K
Name:	1-(5-cyanopyrazin-2-yl)-3-isoquinolin-3-ylurea
Formula:	C15 H10 N6 O
SMILES:	O=C(Nc1ncc(nc1)C#N)Nc2ncc3c(c2)cccc3
InChi:	InChI=1S/C15H10N6O/c16-6-12-8-19-14(9-17-12)21-15(22)20-13-5-10-3-1-2-4-11(10)7-18-13/h1-5,7-9H,(H2,18,19,20,21,22)
Definition date:	2012-07-03
Last modified:	2012-08-17
Identifier:	1-(5-cyanopyrazin-2-yl)-3-isoquinolin-3-ylurea

0QK

0QK
Name:	7-{5-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)(propan-2-yl)amino]-5-deoxy-beta-D-ribofuranosyl}-7H-pyrrolo[2,3-d]pyrimidin-4-amine
Formula:	C28 H41 N7 O4
SMILES:	O=C(Nc1ccc(cc1)C(C)(C)C)NCCCN(C(C)C)CC4OC(n3ccc2c(ncnc23)N)C(O)C4O
InChi:	InChI=1S/C28H41N7O4/c1-17(2)34(13-6-12-30-27(38)33-19-9-7-18(8-10-19)28(3,4)5)15-21-22(36)23(37)26(39-21)35-14-11-20-24(29)31-16-32-25(20)35/h7-11,14,16-17,21-23,26,36-37H,6,12-13,15H2,1-5H3,(H2,29,31,32)(H2,30,33,38)/t21-,22-,23-,26-/m1/s1
Definition date:	2012-04-12
Last modified:	2012-05-11
Identifier:	7-{5-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)(propan-2-yl)amino]-5-deoxy-beta-D-ribofuranosyl}-7H-pyrrolo[2,3-d]pyrimidin-4-amine

MKY

MKY
Name:	ethyl [(2Z)-2-(carbamimidoylimino)-6-hydroxy-1,3-benzothiazol-3(2H)-yl]acetate
Formula:	C12 H14 N4 O3 S
SMILES:	O=C(OCC)CN1c2ccc(O)cc2SC1=N/C(=[N@H])N
InChi:	InChI=1S/C12H14N4O3S/c1-2-19-10(18)6-16-8-4-3-7(17)5-9(8)20-12(16)15-11(13)14/h3-5,17H,2,6H2,1H3,(H3,13,14)/b15-12-
Definition date:	2010-11-24
Last modified:	2011-11-18
Identifier:	ethyl [(2Z)-2-(carbamimidoylimino)-6-hydroxy-1,3-benzothiazol-3(2H)-yl]acetate

E1B

E1B
Name:	5-[(3-ethynylphenyl)amino]pyrimido[4,5-c]quinoline-8-carboxylic acid
Formula:	C20 H12 N4 O2
SMILES:	O=C(O)c3cc2nc(c1ncncc1c2cc3)Nc4cc(C#C)ccc4
InChi:	InChI=1S/C20H12N4O2/c1-2-12-4-3-5-14(8-12)23-19-18-16(10-21-11-22-18)15-7-6-13(20(25)26)9-17(15)24-19/h1,3-11H,(H,23,24)(H,25,26)
Definition date:	2010-10-27
Last modified:	2011-09-02
Identifier:	5-[(3-ethynylphenyl)amino]pyrimido[4,5-c]quinoline-8-carboxylic acid

3RM

3RM
Name:	5-{4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl}-4H-1,2,4-triazol-3-amine
Formula:	C14 H19 Br N6 O
SMILES:	Brc3ccc(OCCN2CCN(c1nnc(N)n1)CC2)cc3
InChi:	InChI=1S/C14H19BrN6O/c15-11-1-3-12(4-2-11)22-10-9-20-5-7-21(8-6-20)14-17-13(16)18-19-14/h1-4H,5-10H2,(H3,16,17,18,19)
Definition date:	2011-07-19
Last modified:	2011-08-19
Identifier:	5-{4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl}-4H-1,2,4-triazol-3-amine

TND

TND
Name:	N-1,2,3,4-TETRAHYDRONAPHTH-1-YL-2'-[3,5-DIMETHOXYBENZAMIDO]-2'-DEOXY-ADENOSINE
Formula:	C29 H32 N6 O6
SMILES:	O=C(c1cc(OC)cc(OC)c1)NC6C(O)C(OC6n3cnc2c(ncnc23)NC5c4ccccc4CCC5)CO
InChi:	InChI=1S/C29H32N6O6/c1-39-18-10-17(11-19(12-18)40-2)28(38)34-23-25(37)22(13-36)41-29(23)35-15-32-24-26(30-14-31-27(24)35)33-21-9-5-7-16-6-3-4-8-20(16)21/h3-4,6,8,10-12,14-15,21-23,25,29,36-37H,5,7,9,13H2,1-2H3,(H,34,38)(H,30,31,33)/t21-,22-,23-,25-,29-/m1/s1
Definition date:	2001-02-21
Last modified:	2011-06-04
Identifier:	2'-deoxy-2'-{[(3,5-dimethoxyphenyl)carbonyl]amino}-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]adenosine

DI
Name:	2'-DEOXYINOSINE-5'-MONOPHOSPHATE
Formula:	C10 H13 N4 O7 P
SMILES:	O=C1c2ncn(c2N=CN1)C3OC(C(O)C3)COP(=O)(O)O
InChi:	InChI=1S/C10H13N4O7P/c15-5-1-7(21-6(5)2-20-22(17,18)19)14-4-13-8-9(14)11-3-12-10(8)16/h3-7,15H,1-2H2,(H,11,12,16)(H2,17,18,19)/t5-,6+,7+/m0/s1
Definition date:	2001-06-01
Last modified:	2011-06-04
Identifier:	2'-deoxy-5'-inosinic acid

ABI

ABI
Name:	5-AMIDINO-BENZIMIDAZOLE
Formula:	C8 H9 N4
SMILES:	n2c1ccc(cc1nc2)C(=[NH2+])N
InChi:	InChI=1S/C8H8N4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-4H,(H3,9,10)(H,11,12)/p+1
Definition date:	1999-07-29
Last modified:	2011-06-04
Identifier:	amino(1H-benzimidazol-6-yl)methaniminium

FLM

FLM
Name:	3-FLUORO-2-METHYL-ANILINE
Formula:	C7 H8 F N
SMILES:	Fc1cccc(N)c1C
InChi:	InChI=1S/C7H8FN/c1-5-6(8)3-2-4-7(5)9/h2-4H,9H2,1H3
Definition date:	2003-03-27
Last modified:	2011-06-04
Identifier:	3-fluoro-2-methylaniline

B57

B57
Name:	2,6-diamino-5-nitropyrimidin-4(3H)-one
Formula:	C4 H5 N5 O3
SMILES:	O=C1C([N+]([O-])=O)=C(N=C(N)N1)N
InChi:	InChI=1S/C4H5N5O3/c5-2-1(9(11)12)3(10)8-4(6)7-2/h(H5,5,6,7,8,10)
Definition date:	2009-04-24
Last modified:	2011-06-04
Identifier:	2,6-diamino-5-nitropyrimidin-4(3H)-one

069

069
Name:	N,3-DIHYDROXYBENZAMIDE
Formula:	C7 H7 N O3
SMILES:	O=C(c1cc(O)ccc1)NO
InChi:	InChI=1S/C7H7NO3/c9-6-3-1-2-5(4-6)7(10)8-11/h1-4,9,11H,(H,8,10)
Definition date:	2009-02-02
Last modified:	2011-06-04
Identifier:	N,3-dihydroxybenzamide

DRO

DRO
Name:	1-(2-{[(3S)-3-(aminomethyl)-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}phenyl)-4-chloro-5-methyl-N,N-diphenyl-1H-pyrazole-3-carboxamide
Formula:	C34 H30 Cl N5 O2
SMILES:	O=C(c1ccccc1n2nc(c(Cl)c2C)C(=O)N(c3ccccc3)c4ccccc4)N6C(CN)Cc5ccccc5C6
InChi:	InChI=1S/C34H30ClN5O2/c1-23-31(35)32(34(42)39(26-14-4-2-5-15-26)27-16-6-3-7-17-27)37-40(23)30-19-11-10-18-29(30)33(41)38-22-25-13-9-8-12-24(25)20-28(38)21-36/h2-19,28H,20-22,36H2,1H3/t28-/m0/s1
Definition date:	2008-11-13
Last modified:	2011-06-04
Identifier:	1-(2-{[(3S)-3-(aminomethyl)-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}phenyl)-4-chloro-5-methyl-N,N-diphenyl-1H-pyrazole-3-carboxamide

P47

P47
Name:	(2Z)-5-(4-chlorophenyl)-3-phenylpent-2-enoic acid
Formula:	C17 H15 Cl O2
SMILES:	Clc1ccc(cc1)CCC(c2ccccc2)=CC(=O)O
InChi:	InChI=1S/C17H15ClO2/c18-16-10-7-13(8-11-16)6-9-15(12-17(19)20)14-4-2-1-3-5-14/h1-5,7-8,10-12H,6,9H2,(H,19,20)/b15-12-
Definition date:	2009-06-30
Last modified:	2011-06-04
Identifier:	(2Z)-5-(4-chlorophenyl)-3-phenylpent-2-enoic acid

OIP

OIP
Name:	2'-DEOXY-INOSINIC ACID
Formula:	C10 H13 N4 O7 P
SMILES:	O=C1c2ncn(c2N=CN1)C3OC(C(O)C3)COP(=O)(O)O
InChi:	InChI=1/C10H13N4O7P/c15-5-1-7(21-6(5)2-20-22(17,18)19)14-4-13-8-9(14)11-3-12-10(8)16/h3-7,15H,1-2H2,(H,11,12,16)(H2,17,18,19)/t5-,6+,7+/m0/s1/f/h12,17-18H
Definition date:	1999-07-08
Last modified:	2009-01-07
Identifier:	2'-deoxy-5'-inosinic acid

222036

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