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NI8

NI8
Name:	(4aS,7aS)-1,4-bis[3-(hydroxymethyl)benzyl]hexahydro-1H-pyrrolo[3,4-b]pyrazine-2,3-dione
Formula:	C22 H25 N3 O4
SMILES:	O=C1C(=O)N(C3CNCC3N1Cc2cccc(c2)CO)Cc4cccc(c4)CO
InChi:	InChI=1S/C22H25N3O4/c26-13-17-5-1-3-15(7-17)11-24-19-9-23-10-20(19)25(22(29)21(24)28)12-16-4-2-6-18(8-16)14-27/h1-8,19-20,23,26-27H,9-14H2/t19-,20-/m0/s1
Definition date:	2011-02-19
Last modified:	2012-02-10
Identifier:	(4aS,7aS)-1,4-bis[3-(hydroxymethyl)benzyl]hexahydro-1H-pyrrolo[3,4-b]pyrazine-2,3-dione

R8G

R8G
Name:	2,7-bis[3-(4-methylpiperazin-1-yl)propyl]-4,9-bis{[3-(4-methylpiperazin-1-yl)propyl]amino}benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone
Formula:	C46 H72 N12 O4
SMILES:	O=C6c2c5c3c(c(NCCCN1CCN(C)CC1)c2)C(=O)N(C(=O)c3cc(NCCCN4CCN(C)CC4)c5C(=O)N6CCCN7CCN(CC7)C)CCCN8CCN(C)CC8
InChi:	InChI=1S/C46H72N12O4/c1-49-17-25-53(26-18-49)11-5-9-47-37-33-35-40-39-36(44(60)57(45(61)41(37)39)15-7-13-55-29-21-51(3)22-30-55)34-38(48-10-6-12-54-27-19-50(2)20-28-54)42(40)46(62)58(43(35)59)16-8-14-56-31-23-52(4)24-32-56/h33-34,47-48H,5-32H2,1-4H3
Definition date:	2011-06-17
Last modified:	2012-02-10
Identifier:	2,7-bis[3-(4-methylpiperazin-1-yl)propyl]-4,9-bis{[3-(4-methylpiperazin-1-yl)propyl]amino}benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone

ML5

ML5
Name:	{(3R)-3-amino-4-[(3-hexylphenyl)amino]-4-oxobutyl}phosphonic acid
Formula:	C16 H27 N2 O4 P
SMILES:	O=C(Nc1cc(ccc1)CCCCCC)C(N)CCP(=O)(O)O
InChi:	InChI=1S/C16H27N2O4P/c1-2-3-4-5-7-13-8-6-9-14(12-13)18-16(19)15(17)10-11-23(20,21)22/h6,8-9,12,15H,2-5,7,10-11,17H2,1H3,(H,18,19)(H2,20,21,22)/t15-/m1/s1
Definition date:	2011-12-14
Last modified:	2012-02-10
Identifier:	{(3R)-3-amino-4-[(3-hexylphenyl)amino]-4-oxobutyl}phosphonic acid

0KD

0KD
Name:	N-(pyridin-3-yl)-2-(thiophen-3-yl)-3H-imidazo[4,5-b]pyridine-7-carboxamide
Formula:	C16 H11 N5 O S
SMILES:	O=C(Nc1cccnc1)c2c3nc(nc3ncc2)c4ccsc4
InChi:	InChI=1S/C16H11N5OS/c22-16(19-11-2-1-5-17-8-11)12-3-6-18-15-13(12)20-14(21-15)10-4-7-23-9-10/h1-9H,(H,19,22)(H,18,20,21)
Definition date:	2012-02-01
Last modified:	2012-02-10
Identifier:	N-(pyridin-3-yl)-2-(thiophen-3-yl)-3H-imidazo[4,5-b]pyridine-7-carboxamide

HN1

HN1
Name:	(6S,8R)-3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-8-hydroxy-6-[(1S)-1-hydroxyhexyl]-4,6,7,8-tetrahydropyrimido[1,2-a]purin-10(3H)-one
Formula:	C19 H30 N5 O9 P
SMILES:	O=P(O)(O)OCC4OC(n1cnc3c1NC2=NC(C(O)CCCCC)CC(O)N2C3=O)CC4O
InChi:	InChI=1S/C19H30N5O9P/c1-2-3-4-5-11(25)10-6-14(27)24-18(28)16-17(22-19(24)21-10)23(9-20-16)15-7-12(26)13(33-15)8-32-34(29,30)31/h9-15,25-27H,2-8H2,1H3,(H,21,22)(H2,29,30,31)/t10-,11-,12-,13+,14+,15+/m0/s1
Definition date:	2011-08-12
Last modified:	2012-02-10
Identifier:	(6S,8R)-3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-8-hydroxy-6-[(1S)-1-hydroxyhexyl]-4,6,7,8-tetrahydropyrimido[1,2-a]purin-10(3H)-one

07Q

07Q
Name:	1-[(1R)-1-(3-methoxyphenyl)ethyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea
Formula:	C18 H18 N4 O2 S
SMILES:	COc1cccc(c1)[CH](C)NC(=O)Nc2scc(n2)c3ccncc3
InChi:	InChI=1S/C18H18N4O2S/c1-12(14-4-3-5-15(10-14)24-2)20-17(23)22-18-21-16(11-25-18)13-6-8-19-9-7-13/h3-12H,1-2H3,(H2,20,21,22,23)/t12-/m1/s1
Definition date:	2011-10-03
Last modified:	2012-02-10
Identifier:	1-[(1R)-1-(3-methoxyphenyl)ethyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea

0BR

0BR
Name:	(4beta,8alpha,9R)-6'-methoxy-10,11-dihydrocinchonan-9-ol
Formula:	C20 H26 N2 O2
SMILES:	O(c4cc1c(nccc1C(O)C2N3CCC(C2)C(CC)C3)cc4)C
InChi:	InChI=1S/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3/t13-,14+,19-,20+/m0/s1
Definition date:	2011-11-19
Last modified:	2012-02-10
Identifier:	(4beta,8alpha,9R)-6'-methoxy-10,11-dihydrocinchonan-9-ol

0CX

0CX
Name:	(2R,3aS,5aR,5bS,9S,13S,14R,16aS,16bR)-9-ethyl-2,13-dihydroxy-14-methyl-2,3,3a,5a,5b,6,9,10,11,12,13,14,16a,16b-tetradecahydro-1H-as-indaceno[3,2-d]oxacyclododecine-7,15-dione
Formula:	C24 H34 O5
SMILES:	O=C3OC(CCCC(O)C(C(=O)C2=CC1C4CC(O)CC4C=CC1C2C3)C)CC
InChi:	InChI=1S/C24H34O5/c1-3-16-5-4-6-22(26)13(2)24(28)21-11-19-17(20(21)12-23(27)29-16)8-7-14-9-15(25)10-18(14)19/h7-8,11,13-20,22,25-26H,3-6,9-10,12H2,1-2H3/t13-,14-,15-,16+,17-,18-,19-,20+,22+/m1/s1
Definition date:	2011-12-12
Last modified:	2012-02-10
Identifier:	(2R,3aS,5aR,5bS,9S,13S,14R,16aS,16bR)-9-ethyl-2,13-dihydroxy-14-methyl-2,3,3a,5a,5b,6,9,10,11,12,13,14,16a,16b-tetradecahydro-1H-as-indaceno[3,2-d]oxacyclododecine-7,15-dione

1FC

1FC
Name:	4-amino-1-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranosyl)-2-oxo-1,2-dihydropyrimidine-5-carboxylic acid
Formula:	C10 H13 F N3 O9 P
SMILES:	O=C(O)C=1C(=NC(=O)N(C=1)C2OC(C(O)C2F)COP(=O)(O)O)N
InChi:	InChI=1S/C10H13FN3O9P/c11-5-6(15)4(2-22-24(19,20)21)23-8(5)14-1-3(9(16)17)7(12)13-10(14)18/h1,4-6,8,15H,2H2,(H,16,17)(H2,12,13,18)(H2,19,20,21)/t4-,5+,6-,8-/m1/s1
Definition date:	2011-11-17
Last modified:	2012-02-10
Identifier:	4-amino-1-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranosyl)-2-oxo-1,2-dihydropyrimidine-5-carboxylic acid

MC1

MC1
Name:	METHICILLIN ACYL-SERINE
Formula:	C20 H25 N3 O9 S
SMILES:	O=C(NC(C(=O)OCC(C([O-])=O)N)C1SC(C(N1)C([O-])=O)(C)C)c2c(OC)cccc2OC
InChi:	InChI=1S/C20H27N3O9S/c1-20(2)14(18(27)28)23-16(33-20)13(19(29)32-8-9(21)17(25)26)22-15(24)12-10(30-3)6-5-7-11(12)31-4/h5-7,9,13-14,16,23H,8,21H2,1-4H3,(H,22,24)(H,25,26)(H,27,28)/p-2/t9-,13-,14-,16+/m0/s1
Definition date:	2002-10-07
Last modified:	2012-02-07
Identifier:	(2R,4S)-2-{(1R)-2-[(2S)-2-amino-2-carboxylatoethoxy]-1-[(2,6-dimethoxybenzoyl)amino]-2-oxoethyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxylate

VXQ

VXQ
Name:	1-(2,3-dihydro-1-benzofuran-5-yl)methanamine
Formula:	C9 H11 N O
SMILES:	O2c1ccc(cc1CC2)CN
InChi:	InChI=1S/C9H11NO/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-2,5H,3-4,6,10H2
Definition date:	2011-12-09
Last modified:	2012-02-03
Identifier:	1-(2,3-dihydro-1-benzofuran-5-yl)methanamine

YCO

YCO
Name:	3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-1H-pyrimido[5,4-b][1,4]benzoxazin-2(3H)-one
Formula:	C15 H16 N3 O8 P
SMILES:	O=P(O)(O)OCC4OC(N2C(=O)NC1=Nc3ccccc3OC1=C2)CC4O
InChi:	InChI=1S/C15H16N3O8P/c19-9-5-13(26-12(9)7-24-27(21,22)23)18-6-11-14(17-15(18)20)16-8-3-1-2-4-10(8)25-11/h1-4,6,9,12-13,19H,5,7H2,(H,16,17,20)(H2,21,22,23)/t9-,12+,13+/m0/s1
Definition date:	2011-02-10
Last modified:	2012-02-03
Identifier:	3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-1H-pyrimido[5,4-b][1,4]benzoxazin-2(3H)-one

CFI

CFI
Name:	1-hydroxy-2-oxo-1-phenylhydrazine
Formula:	C6 H6 N2 O2
SMILES:	O=NN(O)c1ccccc1
InChi:	InChI=1S/C6H6N2O2/c9-7-8(10)6-4-2-1-3-5-6/h1-5,10H
Definition date:	2011-12-19
Last modified:	2012-02-03
Identifier:	1-hydroxy-2-oxo-1-phenylhydrazine

0H4

0H4
Name:	(2S)-3-cyclopentyl-N-(5-methylpyridin-2-yl)-2-[2-oxo-4-(trifluoromethyl)pyridin-1(2H)-yl]propanamide
Formula:	C20 H22 F3 N3 O2
SMILES:	FC(F)(F)C=1C=CN(C(=O)C=1)C(C(=O)Nc2ncc(cc2)C)CC3CCCC3
InChi:	InChI=1S/C20H22F3N3O2/c1-13-6-7-17(24-12-13)25-19(28)16(10-14-4-2-3-5-14)26-9-8-15(11-18(26)27)20(21,22)23/h6-9,11-12,14,16H,2-5,10H2,1H3,(H,24,25,28)/t16-/m0/s1
Definition date:	2012-01-17
Last modified:	2012-02-03
Identifier:	(2S)-3-cyclopentyl-N-(5-methylpyridin-2-yl)-2-[2-oxo-4-(trifluoromethyl)pyridin-1(2H)-yl]propanamide

0H5

0H5
Name:	6-methoxy-N-(1-methyl-1H-pyrazol-3-yl)quinazolin-4-amine
Formula:	C13 H13 N5 O
SMILES:	n2c(Nc1nn(cc1)C)c3cc(OC)ccc3nc2
InChi:	InChI=1S/C13H13N5O/c1-18-6-5-12(17-18)16-13-10-7-9(19-2)3-4-11(10)14-8-15-13/h3-8H,1-2H3,(H,14,15,16,17)
Definition date:	2012-01-17
Last modified:	2012-02-03
Identifier:	6-methoxy-N-(1-methyl-1H-pyrazol-3-yl)quinazolin-4-amine

0H6

0H6
Name:	6-({(2S)-3-cyclopentyl-2-[4-(trifluoromethyl)-1H-imidazol-1-yl]propanoyl}amino)pyridine-3-carboxylic acid
Formula:	C18 H19 F3 N4 O3
SMILES:	O=C(O)c1ccc(nc1)NC(=O)C(n2cc(nc2)C(F)(F)F)CC3CCCC3
InChi:	InChI=1S/C18H19F3N4O3/c19-18(20,21)14-9-25(10-23-14)13(7-11-3-1-2-4-11)16(26)24-15-6-5-12(8-22-15)17(27)28/h5-6,8-11,13H,1-4,7H2,(H,27,28)(H,22,24,26)/t13-/m0/s1
Definition date:	2012-01-17
Last modified:	2012-02-03
Identifier:	6-({(2S)-3-cyclopentyl-2-[4-(trifluoromethyl)-1H-imidazol-1-yl]propanoyl}amino)pyridine-3-carboxylic acid

0HD

0HD
Name:	1-(1H-indazol-5-yl)-3-(2-phenylethyl)urea
Formula:	C16 H16 N4 O
SMILES:	O=C(NCCc1ccccc1)Nc2cc3c(cc2)nnc3
InChi:	InChI=1S/C16H16N4O/c21-16(17-9-8-12-4-2-1-3-5-12)19-14-6-7-15-13(10-14)11-18-20-15/h1-7,10-11H,8-9H2,(H,18,20)(H2,17,19,21)
Definition date:	2012-01-18
Last modified:	2012-02-03
Identifier:	1-(1H-indazol-5-yl)-3-(2-phenylethyl)urea

0JF

0JF
Name:	(3S)-N-(4-methylbenzyl)-1-{2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}piperidine-3-carboxamide
Formula:	C27 H33 N5 O4
SMILES:	O=C(NCc1ccc(cc1)C)C4CCCN(c2nc(ncc2)Nc3cc(OC)c(OC)c(OC)c3)C4
InChi:	InChI=1S/C27H33N5O4/c1-18-7-9-19(10-8-18)16-29-26(33)20-6-5-13-32(17-20)24-11-12-28-27(31-24)30-21-14-22(34-2)25(36-4)23(15-21)35-3/h7-12,14-15,20H,5-6,13,16-17H2,1-4H3,(H,29,33)(H,28,30,31)/t20-/m0/s1
Definition date:	2012-01-23
Last modified:	2012-02-03
Identifier:	(3S)-N-(4-methylbenzyl)-1-{2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}piperidine-3-carboxamide

F5H

F5H
Name:	3,7-anhydro-1,5,6-trideoxy-5-fluoro-6-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-2-O-phosphono-D-glycero-L-altro-heptitol
Formula:	C12 H18 F N2 O8 P
SMILES:	O=P(O)(O)OC(C2OCC(N1C(=O)NC(=O)C(=C1)C)C(F)C2O)C
InChi:	InChI=1S/C12H18FN2O8P/c1-5-3-15(12(18)14-11(5)17)7-4-22-10(9(16)8(7)13)6(2)23-24(19,20)21/h3,6-10,16H,4H2,1-2H3,(H,14,17,18)(H2,19,20,21)/t6-,7+,8-,9-,10+/m0/s1
Definition date:	2012-01-11
Last modified:	2012-02-03
Identifier:	3,7-anhydro-1,5,6-trideoxy-5-fluoro-6-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-2-O-phosphono-D-glycero-L-altro-heptitol

F6H

F6H
Name:	3,7-anhydro-1,5,6-trideoxy-5-fluoro-6-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-2-O-phosphono-D-glycero-L-allo-heptitol
Formula:	C12 H18 F N2 O8 P
SMILES:	O=P(O)(O)OC(C2OCC(N1C(=O)NC(=O)C(=C1)C)C(F)C2O)C
InChi:	InChI=1S/C12H18FN2O8P/c1-5-3-15(12(18)14-11(5)17)7-4-22-10(9(16)8(7)13)6(2)23-24(19,20)21/h3,6-10,16H,4H2,1-2H3,(H,14,17,18)(H2,19,20,21)/t6-,7-,8+,9+,10-/m1/s1
Definition date:	2012-01-11
Last modified:	2012-02-03
Identifier:	3,7-anhydro-1,5,6-trideoxy-5-fluoro-6-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-2-O-phosphono-D-glycero-L-allo-heptitol

0F4

0F4
Name:	1-(3-{[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-2,3-dihydro-1H-indol-6-yl]amino}phenyl)-3-[3-(trifluoromethyl)phenyl]urea
Formula:	C27 H20 F3 N5 O2
SMILES:	FC(F)(F)c1cc(ccc1)NC(=O)Nc2cccc(c2)Nc3ccc4c(c3)NC(=O)C/4=C/c5cccn5
InChi:	InChI=1S/C27H20F3N5O2/c28-27(29,30)16-4-1-5-18(12-16)33-26(37)34-20-7-2-6-19(13-20)32-21-9-10-22-23(14-17-8-3-11-31-17)25(36)35-24(22)15-21/h1-15,31-32H,(H,35,36)(H2,33,34,37)/b23-14-
Definition date:	2012-01-03
Last modified:	2012-02-03
Identifier:	1-(3-{[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-2,3-dihydro-1H-indol-6-yl]amino}phenyl)-3-[3-(trifluoromethyl)phenyl]urea

LU1

LU1
Name:	4'-fluoro-4,5-dihydroxy-N-{(2E)-3-[(2S,4R,5R)-4-hydroxy-5-(6-methyl-9H-purin-9-yl)tetrahydrofuran-2-yl]prop-2-en-1-yl}biphenyl-3-carboxamide
Formula:	C26 H24 F N5 O5
SMILES:	Fc1ccc(cc1)c2cc(c(O)c(O)c2)C(=O)NC/C=C/C5OC(n4cnc3c(ncnc34)C)C(O)C5
InChi:	InChI=1S/C26H24FN5O5/c1-14-22-24(30-12-29-14)32(13-31-22)26-21(34)11-18(37-26)3-2-8-28-25(36)19-9-16(10-20(33)23(19)35)15-4-6-17(27)7-5-15/h2-7,9-10,12-13,18,21,26,33-35H,8,11H2,1H3,(H,28,36)/b3-2+/t18-,21-,26-/m1/s1
Definition date:	2011-04-21
Last modified:	2012-01-27
Identifier:	4'-fluoro-4,5-dihydroxy-N-{(2E)-3-[(2S,4R,5R)-4-hydroxy-5-(6-methyl-9H-purin-9-yl)tetrahydrofuran-2-yl]prop-2-en-1-yl}biphenyl-3-carboxamide

NI7

NI7
Name:	(4aS,7aS)-1,4-bis(3-hydroxybenzyl)hexahydro-1H-pyrrolo[3,4-b]pyrazine-2,3-dione
Formula:	C20 H21 N3 O4
SMILES:	O=C1C(=O)N(C3CNCC3N1Cc2cccc(O)c2)Cc4cccc(O)c4
InChi:	InChI=1S/C20H21N3O4/c24-15-5-1-3-13(7-15)11-22-17-9-21-10-18(17)23(20(27)19(22)26)12-14-4-2-6-16(25)8-14/h1-8,17-18,21,24-25H,9-12H2/t17-,18-/m0/s1
Definition date:	2011-02-08
Last modified:	2012-01-27
Identifier:	(4aS,7aS)-1,4-bis(3-hydroxybenzyl)hexahydro-1H-pyrrolo[3,4-b]pyrazine-2,3-dione

NK0

NK0
Name:	3-[(6-benzoyl-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-N-cyclopropyl-4-methylbenzamide
Formula:	C25 H23 N5 O2
SMILES:	O=C(NC1CC1)c2cc(c(cc2)C)Nc3ncnn4cc(c(c34)C)C(=O)c5ccccc5
InChi:	InChI=1S/C25H23N5O2/c1-15-8-9-18(25(32)28-19-10-11-19)12-21(15)29-24-22-16(2)20(13-30(22)27-14-26-24)23(31)17-6-4-3-5-7-17/h3-9,12-14,19H,10-11H2,1-2H3,(H,28,32)(H,26,27,29)
Definition date:	2011-06-02
Last modified:	2012-01-27
Identifier:	3-[(6-benzoyl-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-N-cyclopropyl-4-methylbenzamide

QNB

QNB
Name:	(3R)-1-azabicyclo[2.2.2]oct-3-yl hydroxy(diphenyl)acetate
Formula:	C21 H23 N O3
SMILES:	O=C(OC2C1CCN(CC1)C2)C(O)(c3ccccc3)c4ccccc4
InChi:	InChI=1S/C21H23NO3/c23-20(25-19-15-22-13-11-16(19)12-14-22)21(24,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,16,19,24H,11-15H2/t19-/m0/s1
Definition date:	2011-11-17
Last modified:	2012-01-27
Identifier:	(3R)-1-azabicyclo[2.2.2]oct-3-yl hydroxy(diphenyl)acetate

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