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3ZZ

3ZZ
Name:	PROTOPORPHYRIN IX CONTAINING INDIUM
Formula:	C34 H32 In N4 O4
SMILES:	CC1=C(CCC(O)=O)C2=Cc3n4[In]5\|6\|N2=C1C=c7n5c(=CC8=N\|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C
InChi:	InChI=1S/C34H34N4O4.In/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25
Definition date:	2012-06-08
Last modified:	2013-05-10
Release date:	2013-05-15

1ED

1ED
Name:	(3S,6S)-3-benzyl-6-(4-hydroxybenzyl)piperazine-2,5-dione
Formula:	C18 H18 N2 O3
SMILES:	O=C1NC(C(=O)NC1Cc2ccccc2)Cc3ccc(O)cc3
InChi:	InChI=1S/C18H18N2O3/c21-14-8-6-13(7-9-14)11-16-18(23)19-15(17(22)20-16)10-12-4-2-1-3-5-12/h1-9,15-16,21H,10-11H2,(H,19,23)(H,20,22)/t15-,16-/m0/s1
Definition date:	2013-01-02
Last modified:	2013-04-26
Release date:	2013-05-01
Identifier:	(3S,6S)-3-benzyl-6-(4-hydroxybenzyl)piperazine-2,5-dione

1G4

1G4
Name:	(3S,6S)-3,6-bis(4-hydroxybenzyl)piperazin-2-one
Formula:	C18 H20 N2 O3
SMILES:	O=C2NC(Cc1ccc(O)cc1)CNC2Cc3ccc(O)cc3
InChi:	InChI=1S/C18H20N2O3/c21-15-5-1-12(2-6-15)9-14-11-19-17(18(23)20-14)10-13-3-7-16(22)8-4-13/h1-8,14,17,19,21-22H,9-11H2,(H,20,23)/t14-,17-/m0/s1
Definition date:	2013-01-22
Last modified:	2013-04-26
Release date:	2013-05-01
Identifier:	(3S,6S)-3,6-bis(4-hydroxybenzyl)piperazin-2-one

1G7

1G7
Name:	(3S,6S)-3-(3,4-dihydroxybenzyl)-6-(4-hydroxybenzyl)piperazine-2,5-dione
Formula:	C18 H18 N2 O5
SMILES:	O=C1NC(C(=O)NC1Cc2ccc(O)cc2)Cc3cc(O)c(O)cc3
InChi:	InChI=1S/C18H18N2O5/c21-12-4-1-10(2-5-12)7-13-17(24)20-14(18(25)19-13)8-11-3-6-15(22)16(23)9-11/h1-6,9,13-14,21-23H,7-8H2,(H,19,25)(H,20,24)/t13-,14-/m0/s1
Definition date:	2013-01-22
Last modified:	2013-04-26
Release date:	2013-05-01
Identifier:	(3S,6S)-3-(3,4-dihydroxybenzyl)-6-(4-hydroxybenzyl)piperazine-2,5-dione

1G9

1G9
Name:	(3S,6S)-3-(4-hydroxybenzyl)-6-methylpiperazine-2,5-dione
Formula:	C12 H14 N2 O3
SMILES:	O=C1NC(C(=O)NC1C)Cc2ccc(O)cc2
InChi:	InChI=1S/C12H14N2O3/c1-7-11(16)14-10(12(17)13-7)6-8-2-4-9(15)5-3-8/h2-5,7,10,15H,6H2,1H3,(H,13,17)(H,14,16)/t7-,10-/m0/s1
Definition date:	2013-01-22
Last modified:	2013-04-26
Release date:	2013-05-01
Identifier:	(3S,6S)-3-(4-hydroxybenzyl)-6-methylpiperazine-2,5-dione

1GB

1GB
Name:	(3S,6S)-3-(4-hydroxybenzyl)-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione
Formula:	C20 H19 N3 O3
SMILES:	O=C1NC(C(=O)NC1Cc2ccc(O)cc2)Cc3cnc4ccccc34
InChi:	InChI=1S/C20H19N3O3/c24-14-7-5-12(6-8-14)9-17-19(25)23-18(20(26)22-17)10-13-11-21-16-4-2-1-3-15(13)16/h1-8,11,17-18,21,24H,9-10H2,(H,22,26)(H,23,25)/t17-,18-/m0/s1
Definition date:	2013-01-22
Last modified:	2013-04-26
Release date:	2013-05-01
Identifier:	(3S,6S)-3-(4-hydroxybenzyl)-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione

1NQ

1NQ
Name:	N-{2-[1-(6-carbamoylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]ethyl}-N'-ethylthiophene-2,5-dicarboxamide
Formula:	C22 H26 N6 O3 S2
SMILES:	O=C(c4sc(C(=O)NCCC3CCN(c2ncnc1c2sc(C(=O)N)c1)CC3)cc4)NCC
InChi:	InChI=1S/C22H26N6O3S2/c1-2-24-21(30)15-3-4-16(32-15)22(31)25-8-5-13-6-9-28(10-7-13)20-18-14(26-12-27-20)11-17(33-18)19(23)29/h3-4,11-13H,2,5-10H2,1H3,(H2,23,29)(H,24,30)(H,25,31)
Definition date:	2013-04-05
Last modified:	2013-04-19
Release date:	2013-04-24
Identifier:	N-{2-[1-(6-carbamoylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]ethyl}-N'-ethylthiophene-2,5-dicarboxamide

1K9

1K9
Name:	1-[5-(cyclopropylsulfamoyl)-2-thiophen-3-yl-phenyl]-3-[3-(trifluoromethyl)phenyl]urea
Formula:	C21 H18 F3 N3 O3 S2
SMILES:	FC(F)(F)c1cccc(NC(=O)Nc2cc(ccc2c3cscc3)[S](=O)(=O)NC4CC4)c1
InChi:	InChI=1S/C21H18F3N3O3S2/c22-21(23,24)14-2-1-3-16(10-14)25-20(28)26-19-11-17(32(29,30)27-15-4-5-15)6-7-18(19)13-8-9-31-12-13/h1-3,6-12,15,27H,4-5H2,(H2,25,26,28)
Definition date:	2013-03-04
Last modified:	2013-04-05
Release date:	2013-04-10
Identifier:	1-[5-(cyclopropylsulfamoyl)-2-thiophen-3-yl-phenyl]-3-[3-(trifluoromethyl)phenyl]urea

1A9

1A9
Name:	3-cyclohexyl-N-{3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)-5-[(thiophen-2-ylsulfonyl)amino]phenyl}propanamide
Formula:	C22 H25 N3 O4 S3
SMILES:	O=C4SC=C(c3cc(NS(=O)(=O)c1sccc1)cc(NC(=O)CCC2CCCCC2)c3)N4
InChi:	InChI=1S/C22H25N3O4S3/c26-20(9-8-15-5-2-1-3-6-15)23-17-11-16(19-14-31-22(27)24-19)12-18(13-17)25-32(28,29)21-7-4-10-30-21/h4,7,10-15,25H,1-3,5-6,8-9H2,(H,23,26)(H,24,27)
Definition date:	2012-11-15
Last modified:	2013-03-29
Release date:	2013-04-03
Identifier:	3-cyclohexyl-N-{3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)-5-[(thiophen-2-ylsulfonyl)amino]phenyl}propanamide

BH1

BH1
Name:	BACTERIOPHEOPHYTIN
Formula:	C55 H78 N4 O6
SMILES:	O=C(OC)C3C(=O)c2c(c1C=C6NC(=Cc5nc(C=C4NC(=C3c2n1)C(C4C)CCC(=O)OCC=C(/C)CCCC(C)CCCC(C)CCCC(C)C)c(c5C(=O)C)C)C(C)C6CC)C
InChi:	InChI=1S/C55H78N4O6/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3/h25,27-32,34-35,39-40,51,56-59H,13-24,26H2,1-12H3/b33-25+,41-29-,42-27-,45-28-,52-50-/t31-,32-,34-,35+,39-,40+,51-/m1/s1
Definition date:	2004-12-07
Last modified:	2013-03-18
Identifier:	methyl (3S,4S,13R,14R,21R)-9-acetyl-14-ethyl-4,8,13,18-tetramethyl-20-oxo-3-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-13,14,24,26-tetrahydrophorbine-21-carboxylate

BPH

BPH
Name:	BACTERIOPHEOPHYTIN A
Formula:	C55 H76 N4 O6
SMILES:	O=C(OCC=C(/C)CCCC(C)CCCC(C)CCCC(C)C)CCC6c4nc(cc1c(c(C(=O)C)c(n1)cc5nc(cc3c(c2C(=O)C(c4c2n3)C(=O)OC)C)C(CC)C5C)C)C6C
InChi:	InChI=1S/C55H76N4O6/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3/h25,27-32,34-35,39-40,51,57,59H,13-24,26H2,1-12H3/b33-25+,41-29-,42-27-,43-27-,44-28-,45-28-,46-29-,52-50-/t31-,32-,34-,35+,39-,40+,51-/m1/s1
Definition date:	2004-12-07
Last modified:	2013-03-11
Identifier:	methyl (3S,4S,13R,14R,21R)-9-acetyl-14-ethyl-4,8,13,18-tetramethyl-20-oxo-3-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-13,14-dihydrophorbine-21-carboxylate

18W

18W
Name:	3-[(5Z)-5-{[3-(2-carboxyethyl)-4-(carboxymethyl)-5-methyl-1H-pyrrol-2-yl]methylidene}-4-(carboxymethyl)-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]propanoic acid
Formula:	C20 H22 N2 O9
SMILES:	O=C2C(=C(C(=Cc1c(c(c(n1)C)CC(=O)O)CCC(=O)O)N2)CC(=O)O)CCC(=O)O
InChi:	InChI=1S/C20H22N2O9/c1-9-12(6-18(27)28)10(2-4-16(23)24)14(21-9)8-15-13(7-19(29)30)11(20(31)22-15)3-5-17(25)26/h8,21H,2-7H2,1H3,(H,22,31)(H,23,24)(H,25,26)(H,27,28)(H,29,30)/b15-8-
Definition date:	2012-11-08
Last modified:	2013-02-22
Release date:	2013-02-22
Identifier:	3-[(5Z)-5-{[3-(2-carboxyethyl)-4-(carboxymethyl)-5-methyl-1H-pyrrol-2-yl]methylidene}-4-(carboxymethyl)-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]propanoic acid

DC3

DC3
Name:	(2R)-4-[4-(3-methylphenyl)-1H-1,2,3-triazol-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine
Formula:	C19 H19 F3 N4
SMILES:	Fc1cc(c(F)cc1F)CC(N)CCn2nnc(c2)c3cccc(c3)C
InChi:	InChI=1S/C19H19F3N4/c1-12-3-2-4-13(7-12)19-11-26(25-24-19)6-5-15(23)8-14-9-17(21)18(22)10-16(14)20/h2-4,7,9-11,15H,5-6,8,23H2,1H3/t15-/m0/s1
Definition date:	2012-02-21
Last modified:	2013-02-22
Release date:	2013-02-22
Identifier:	(2R)-4-[4-(3-methylphenyl)-1H-1,2,3-triazol-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine

6RG

6RG
Name:	2-phenyl-N~4~-(2-phenylethyl)quinazoline-4,7-diamine
Formula:	C22 H20 N4
SMILES:	n2c1c(ccc(c1)N)c(nc2c3ccccc3)NCCc4ccccc4
InChi:	InChI=1S/C22H20N4/c23-18-11-12-19-20(15-18)25-21(17-9-5-2-6-10-17)26-22(19)24-14-13-16-7-3-1-4-8-16/h1-12,15H,13-14,23H2,(H,24,25,26)
Definition date:	2012-02-08
Last modified:	2013-01-18
Release date:	2013-01-18
Identifier:	2-phenyl-N~4~-(2-phenylethyl)quinazoline-4,7-diamine

32G

32G
Name:	(3aS,4S,6aR)-4-(5-{1-[4-(6-amino-9H-purin-9-yl)butyl]-1H-1,2,3-triazol-4-yl}pentyl)tetrahydro-1H-thieno[3,4-d]imidazol-2(3H)-one
Formula:	C21 H30 N10 O S
SMILES:	O=C1NC2C(SCC2N1)CCCCCc3nnn(c3)CCCCn4c5ncnc(N)c5nc4
InChi:	InChI=1S/C21H30N10OS/c22-19-18-20(24-12-23-19)30(13-25-18)8-4-5-9-31-10-14(28-29-31)6-2-1-3-7-16-17-15(11-33-16)26-21(32)27-17/h10,12-13,15-17H,1-9,11H2,(H2,22,23,24)(H2,26,27,32)/t15-,16-,17-/m0/s1
Definition date:	2012-01-19
Last modified:	2012-12-21
Release date:	2012-12-21
Identifier:	(3aS,4S,6aR)-4-(5-{1-[4-(6-amino-9H-purin-9-yl)butyl]-1H-1,2,3-triazol-4-yl}pentyl)tetrahydro-1H-thieno[3,4-d]imidazol-2(3H)-one

GTZ

GTZ
Name:	(5R, 6S, 7S, 8S)-5-HYDROXYMETHYL-6,7,8-TRIHYDROXY-TETRAZOLO[1,5-A]PIPERIDINE
Formula:	C6 H10 N4 O4
SMILES:	n1nnn2c1C(O)C(O)C(O)C2CO
InChi:	InChI=1S/C6H10N4O4/c11-1-2-3(12)4(13)5(14)6-7-8-9-10(2)6/h2-5,11-14H,1H2/t2-,3+,4+,5-/m1/s1
Definition date:	2001-10-02
Last modified:	2012-12-21
Identifier:	(5R,6S,7S,8S)-5-(hydroxymethyl)-5,6,7,8-tetrahydrotetrazolo[1,5-a]pyridine-6,7,8-triol

506

506
Name:	(2E)-3-(3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-fluorophenoxy}-5-fluorophenyl)prop-2-enenitrile
Formula:	C21 H15 F2 N3 O4
SMILES:	N#CC=Cc3cc(Oc2ccc(F)cc2OCCN1C=CC(=O)NC1=O)cc(F)c3
InChi:	InChI=1S/C21H15F2N3O4/c22-15-3-4-18(30-17-11-14(2-1-6-24)10-16(23)12-17)19(13-15)29-9-8-26-7-5-20(27)25-21(26)28/h1-5,7,10-13H,8-9H2,(H,25,27,28)/b2-1+
Definition date:	2012-09-19
Last modified:	2012-11-30
Release date:	2012-11-30
Identifier:	(2E)-3-(3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-fluorophenoxy}-5-fluorophenyl)prop-2-enenitrile

048

048
Name:	N-{2-fluoro-5-[(5-oxo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)amino]phenyl}benzamide
Formula:	C24 H21 F N2 O2
SMILES:	Fc2ccc(cc2NC(=O)c1ccccc1)Nc4cc3c(C(=O)CCCC3)cc4
InChi:	InChI=1S/C24H21FN2O2/c25-21-13-11-19(15-22(21)27-24(29)16-6-2-1-3-7-16)26-18-10-12-20-17(14-18)8-4-5-9-23(20)28/h1-3,6-7,10-15,26H,4-5,8-9H2,(H,27,29)
Definition date:	2011-12-14
Last modified:	2012-11-02
Release date:	2012-11-02
Identifier:	N-{2-fluoro-5-[(5-oxo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)amino]phenyl}benzamide

0QJ

0QJ
Name:	5'-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)(methyl)amino]-5'-deoxyadenosine
Formula:	C25 H36 N8 O4
SMILES:	O=C(Nc1ccc(cc1)C(C)(C)C)NCCCN(C)CC4OC(n3cnc2c(ncnc23)N)C(O)C4O
InChi:	InChI=1S/C25H36N8O4/c1-25(2,3)15-6-8-16(9-7-15)31-24(36)27-10-5-11-32(4)12-17-19(34)20(35)23(37-17)33-14-30-18-21(26)28-13-29-22(18)33/h6-9,13-14,17,19-20,23,34-35H,5,10-12H2,1-4H3,(H2,26,28,29)(H2,27,31,36)/t17-,19-,20-,23-/m1/s1
Definition date:	2012-04-12
Last modified:	2012-10-12
Release date:	2012-10-12
Identifier:	5'-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)(methyl)amino]-5'-deoxyadenosine

0J8

0J8
Name:	N-(3-nitrobenzyl)-6-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-2-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-amine
Formula:	C23 H21 F3 N8 O2
SMILES:	[O-][N+](=O)c1cccc(c1)CNc4nc(nc5ncc(c2cn(nc2)C3CCNCC3)cc45)C(F)(F)F
InChi:	InChI=1S/C23H21F3N8O2/c24-23(25,26)22-31-20(28-10-14-2-1-3-18(8-14)34(35)36)19-9-15(11-29-21(19)32-22)16-12-30-33(13-16)17-4-6-27-7-5-17/h1-3,8-9,11-13,17,27H,4-7,10H2,(H,28,29,31,32)
Definition date:	2012-08-10
Last modified:	2012-09-28
Release date:	2012-09-28
Identifier:	N-(3-nitrobenzyl)-6-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-2-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-amine

CD6

CD6
Name:	(2R)-5-methylidene-2-{(1R)-2-oxo-1-[(phenylacetyl)amino]ethyl}-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
Formula:	C16 H16 N2 O4 S
SMILES:	O=CC(NC(=O)Cc1ccccc1)C2N=C(C(=O)O)C(=C)CS2
InChi:	InChI=1S/C16H16N2O4S/c1-10-9-23-15(18-14(10)16(21)22)12(8-19)17-13(20)7-11-5-3-2-4-6-11/h2-6,8,12,15H,1,7,9H2,(H,17,20)(H,21,22)/t12-,15-/m1/s1
Definition date:	2012-01-19
Last modified:	2012-09-14
Release date:	2012-09-14
Identifier:	(2R)-5-methylidene-2-{(1R)-2-oxo-1-[(phenylacetyl)amino]ethyl}-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid

CD8

CD8
Name:	(2R)-2-[(1S)-1-(benzoylamino)-1-methoxy-2-oxoethyl]-5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
Formula:	C16 H16 N2 O5 S
SMILES:	O=CC(OC)(NC(=O)c1ccccc1)C2N=C(C(=O)O)C(=C)CS2
InChi:	InChI=1S/C16H16N2O5S/c1-10-8-24-15(17-12(10)14(21)22)16(9-19,23-2)18-13(20)11-6-4-3-5-7-11/h3-7,9,15H,1,8H2,2H3,(H,18,20)(H,21,22)/t15-,16+/m1/s1
Definition date:	2012-01-12
Last modified:	2012-09-14
Release date:	2012-09-14
Identifier:	(2R)-2-[(1S)-1-(benzoylamino)-1-methoxy-2-oxoethyl]-5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid

5EO

5EO
Name:	6-ethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one
Formula:	C20 H28 N4 O4 S
SMILES:	O=S(=O)(c2cc(C1=NC(=CC(=O)N1)CC)c(OCCC)cc2)N3CCN(C)CC3
InChi:	InChI=1S/C20H28N4O4S/c1-4-12-28-18-7-6-16(29(26,27)24-10-8-23(3)9-11-24)14-17(18)20-21-15(5-2)13-19(25)22-20/h6-7,13-14H,4-5,8-12H2,1-3H3,(H,21,22,25)
Definition date:	2011-10-04
Last modified:	2012-09-14
Release date:	2012-09-14
Identifier:	6-ethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one

5IO

5IO
Name:	6-ethyl-5-iodo-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one
Formula:	C20 H27 I N4 O4 S
SMILES:	O=S(=O)(c2cc(C1=NC(=C(I)C(=O)N1)CC)c(OCCC)cc2)N3CCN(C)CC3
InChi:	InChI=1S/C20H27IN4O4S/c1-4-12-29-17-7-6-14(30(27,28)25-10-8-24(3)9-11-25)13-15(17)19-22-16(5-2)18(21)20(26)23-19/h6-7,13H,4-5,8-12H2,1-3H3,(H,22,23,26)
Definition date:	2011-10-04
Last modified:	2012-09-14
Release date:	2012-09-14
Identifier:	6-ethyl-5-iodo-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one

0OT

0OT
Name:	2-({3-[(3,5-dibromo-2-ethoxybenzyl)amino]propyl}amino)quinolin-4(1H)-one
Formula:	C21 H23 Br2 N3 O2
SMILES:	Brc1cc(c(OCC)c(Br)c1)CNCCCNC3=CC(=O)c2c(cccc2)N3
InChi:	InChI=1S/C21H23Br2N3O2/c1-2-28-21-14(10-15(22)11-17(21)23)13-24-8-5-9-25-20-12-19(27)16-6-3-4-7-18(16)26-20/h3-4,6-7,10-12,24H,2,5,8-9,13H2,1H3,(H2,25,26,27)
Definition date:	2012-04-04
Last modified:	2012-09-07
Release date:	2012-09-07
Identifier:	2-({3-[(3,5-dibromo-2-ethoxybenzyl)amino]propyl}amino)quinolin-4(1H)-one

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