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082

082
Name:	(5R)-5-(3-{[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl]methyl}phenyl)-5-methyl-1,3-oxazolidine-2,4-dione
Formula:	C26 H20 N4 O6
SMILES:	O=C1NC(=O)OC1(c2cccc(c2)CN6c3ccccc3N(c5noc4cc(OC)ccc45)C6=O)C
InChi:	InChI=1S/C26H20N4O6/c1-26(23(31)27-24(32)35-26)16-7-5-6-15(12-16)14-29-19-8-3-4-9-20(19)30(25(29)33)22-18-11-10-17(34-2)13-21(18)36-28-22/h3-13H,14H2,1-2H3,(H,27,31,32)/t26-/m1/s1
Definition date:	2011-10-10
Last modified:	2011-11-18
Identifier:	(5R)-5-(3-{[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl]methyl}phenyl)-5-methyl-1,3-oxazolidine-2,4-dione

08K

08K
Name:	8-chloro-1,4-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine
Formula:	C17 H14 Cl N5
SMILES:	Clc3ccc2n1c(nnc1C)N(N=C(c2c3)c4ccccc4)C
InChi:	InChI=1S/C17H14ClN5/c1-11-19-20-17-22(2)21-16(12-6-4-3-5-7-12)14-10-13(18)8-9-15(14)23(11)17/h3-10H,1-2H3
Definition date:	2011-10-13
Last modified:	2011-11-18
Identifier:	8-chloro-1,4-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine

JMQ

JMQ
Name:	7-(((2R,3R,4S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl)methyl)-3H-pyrrolo[3,2-d]pyrimidin-4(5H)-one
Formula:	C12 H16 N4 O4
SMILES:	O=C2NC=Nc1c(cnc12)CN3C(C(O)C(O)C3)CO
InChi:	InChI=1S/C12H16N4O4/c17-4-7-11(19)8(18)3-16(7)2-6-1-13-10-9(6)14-5-15-12(10)20/h1,5,7-8,11,13,17-19H,2-4H2,(H,14,15,20)/t7-,8+,11-/m1/s1
Definition date:	2008-10-02
Last modified:	2011-11-17
Identifier:	7-{[(2R,3R,4S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}-3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one

BZ2

BZ2
Name:	1-benzofuran-2-carboxylic acid
Formula:	C9 H6 O3
SMILES:	O=C(O)c2oc1ccccc1c2
InChi:	InChI=1S/C9H6O3/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5H,(H,10,11)
Definition date:	2009-08-11
Last modified:	2011-11-17
Identifier:	1-benzofuran-2-carboxylic acid

BPB

BPB
Name:	BACTERIOPHEOPHYTIN B
Formula:	C55 H74 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(=C/C)C5C)C)C6C
InChi:	InChI=1S/C55H74N4O6/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/h13,25,27-32,34-35,40,51,57,59H,14-24,26H2,1-12H3/b33-25+,39-13+,41-29-,42-27-,43-27-,44-28-,45-28-,46-29-,52-50-/t31-,32-,34-,35+,40+,51-/m1/s1
Definition date:	1999-07-08
Last modified:	2011-11-17
Identifier:	methyl (3S,4S,13R,14E,21R)-9-acetyl-14-ethylidene-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

GGG

GGG
Name:	glycylglycylglycine
Formula:	C6 H11 N3 O4
SMILES:	O=C(NCC(=O)O)CNC(=O)CN
InChi:	InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)
Definition date:	2009-06-09
Last modified:	2011-11-17
Identifier:	glycylglycylglycine

27U

27U
Name:	N-(4-carbamimidoylbenzyl)-1-(3-phenylpropanoyl)-L-prolinamide
Formula:	C22 H26 N4 O2
SMILES:	O=C(NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O)CCc2ccccc2)CCC3
InChi:	InChI=1S/C22H26N4O2/c23-21(24)18-11-8-17(9-12-18)15-25-22(28)19-7-4-14-26(19)20(27)13-10-16-5-2-1-3-6-16/h1-3,5-6,8-9,11-12,19H,4,7,10,13-15H2,(H3,23,24)(H,25,28)/t19-/m0/s1
Definition date:	2008-02-11
Last modified:	2011-11-17
Identifier:	N-(4-carbamimidoylbenzyl)-1-(3-phenylpropanoyl)-L-prolinamide

NLD

NLD
Name:	NICOTINE-11-YL-METHYL-(4-ETHYLAMINO-4-OXO)-BUTANOATE
Formula:	C17 H25 N3 O3
SMILES:	O=C(NCC)CCC(=O)OCC2C(c1cccnc1)N(C)CC2
InChi:	InChI=1S/C17H25N3O3/c1-3-19-15(21)6-7-16(22)23-12-14-8-10-20(2)17(14)13-5-4-9-18-11-13/h4-5,9,11,14,17H,3,6-8,10,12H2,1-2H3,(H,19,21)/t14-,17-/m0/s1
Definition date:	2011-05-27
Last modified:	2011-11-11
Identifier:	[(2R,3R)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl 4-(ethylamino)-4-oxobutanoate

13C

13C
Name:	(5E)-13-CHLORO-14,16-DIHYDROXY-3,4,7,8,9,10-HEXAHYDRO-2-BENZAZACYCLOTETRADECINE-1,11(2H,12H)-DIONE
Formula:	C17 H20 Cl N O4
SMILES:	Oc1cc(O)c2C(=O)NCCC=CCCCCC(=O)Cc2c1Cl
InChi:	InChI=1S/C17H20ClNO4/c18-16-12-9-11(20)7-5-3-1-2-4-6-8-19-17(23)15(12)13(21)10-14(16)22/h2,4,10,21-22H,1,3,5-9H2,(H,19,23)/b4-2+
Definition date:	2010-11-08
Last modified:	2011-11-11
Identifier:	15-chloro-16,18-dihydroxy-3-azabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,12-dione

13N

13N
Name:	(5E,10R)-N-BENZYL-13-CHLORO-14,16-DIHYDROXY-1,11-DIOXO-1,2,3,4,7,8,9,10,11,12-DECAHYDRO-2-BENZAZACYCLOTETRADECINE-10-CARBOXAMIDE
Formula:	C25 H27 Cl N2 O5
SMILES:	Oc1cc(O)c2C(=O)NCCC=CCCC[CH](C(=O)Cc2c1Cl)C(=O)NCc3ccccc3
InChi:	InChI=1S/C25H27ClN2O5/c26-23-18-13-19(29)17(24(32)28-15-16-9-5-4-6-10-16)11-7-2-1-3-8-12-27-25(33)22(18)20(30)14-21(23)31/h1,3-6,9-10,14,17,30-31H,2,7-8,11-13,15H2,(H,27,33)(H,28,32)/b3-1+/t17-/m1/s1
Definition date:	2010-11-08
Last modified:	2011-11-11
Identifier:	(6E,11R)-15-chloro-16,18-dihydroxy-2,12-dioxo-N-(phenylmethyl)-3-azabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-11-carboxamide

3RW

3RW
Name:	[4-amino-7-(propan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl](6-{[2-(pyridin-3-yl)ethyl]amino}pyrazin-2-yl)methanone
Formula:	C21 H22 N8 O
SMILES:	O=C(c2c1c(ncnc1n(c2)C(C)C)N)c4nc(NCCc3cccnc3)cnc4
InChi:	InChI=1S/C21H22N8O/c1-13(2)29-11-15(18-20(22)26-12-27-21(18)29)19(30)16-9-24-10-17(28-16)25-7-5-14-4-3-6-23-8-14/h3-4,6,8-13H,5,7H2,1-2H3,(H,25,28)(H2,22,26,27)
Definition date:	2011-05-11
Last modified:	2011-11-11
Identifier:	[4-amino-7-(propan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl](6-{[2-(pyridin-3-yl)ethyl]amino}pyrazin-2-yl)methanone

3T8

3T8
Name:	N~2~-{2-chloro-4-[(4-methylpiperazin-1-yl)carbonyl]phenyl}-N~2~,N~8~-dimethyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2,8-dicarboxamide
Formula:	C28 H29 Cl N4 O4 S
SMILES:	O=C(N1CCN(C)CC1)c2ccc(c(Cl)c2)N(C(=O)c4sc3c5ccc(C(=O)NC)cc5OCCc3c4)C
InChi:	InChI=1S/C28H29ClN4O4S/c1-30-26(34)18-4-6-20-23(15-18)37-13-8-17-16-24(38-25(17)20)28(36)32(3)22-7-5-19(14-21(22)29)27(35)33-11-9-31(2)10-12-33/h4-7,14-16H,8-13H2,1-3H3,(H,30,34)
Definition date:	2011-08-08
Last modified:	2011-11-11
Identifier:	N~2~-{2-chloro-4-[(4-methylpiperazin-1-yl)carbonyl]phenyl}-N~2~,N~8~-dimethyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2,8-dicarboxamide

ABQ

ABQ
Name:	[4-amino-7-(propan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl](6-{[(3S,4R)-4-(4-fluorophenyl)tetrahydrofuran-3-yl]amino}pyrazin-2-yl)methanone
Formula:	C24 H24 F N7 O2
SMILES:	Fc1ccc(cc1)C5COCC5Nc4nc(C(=O)c3c2c(ncnc2n(c3)C(C)C)N)cnc4
InChi:	InChI=1S/C24H24FN7O2/c1-13(2)32-9-16(21-23(26)28-12-29-24(21)32)22(33)18-7-27-8-20(30-18)31-19-11-34-10-17(19)14-3-5-15(25)6-4-14/h3-9,12-13,17,19H,10-11H2,1-2H3,(H,30,31)(H2,26,28,29)/t17-,19-/m1/s1
Definition date:	2011-05-10
Last modified:	2011-11-11
Identifier:	[4-amino-7-(propan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl](6-{[(3S,4R)-4-(4-fluorophenyl)tetrahydrofuran-3-yl]amino}pyrazin-2-yl)methanone

03U

03U
Name:	methyl 4-{[(2Z)-2-cyano-3-hydroxypent-2-enoyl]amino}-4'-fluorobiphenyl-2-carboxylate
Formula:	C20 H17 F N2 O4
SMILES:	O=C(Nc1cc(c(cc1)c2ccc(F)cc2)C(=O)OC)C(/C#N)=C(O)CC
InChi:	InChI=1S/C20H17FN2O4/c1-3-18(24)17(11-22)19(25)23-14-8-9-15(16(10-14)20(26)27-2)12-4-6-13(21)7-5-12/h4-10,24H,3H2,1-2H3,(H,23,25)/b18-17-
Definition date:	2011-10-05
Last modified:	2011-11-11
Identifier:	methyl 4-{[(2Z)-2-cyano-3-hydroxypent-2-enoyl]amino}-4'-fluorobiphenyl-2-carboxylate

07N

07N
Name:	2-[(3S,4R)-4-{[(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)carbonyl]amino}-3-fluoropiperidin-1-yl]-1,3-thiazole-5-carboxylic acid
Formula:	C15 H15 Cl2 F N4 O3 S
SMILES:	Clc1c(Cl)c(nc1C(=O)NC3C(F)CN(c2ncc(s2)C(=O)O)CC3)C
InChi:	InChI=1S/C15H15Cl2FN4O3S/c1-6-10(16)11(17)12(20-6)13(23)21-8-2-3-22(5-7(8)18)15-19-4-9(26-15)14(24)25/h4,7-8,20H,2-3,5H2,1H3,(H,21,23)(H,24,25)/t7-,8+/m0/s1
Definition date:	2011-09-30
Last modified:	2011-11-11
Identifier:	2-[(3S,4R)-4-{[(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)carbonyl]amino}-3-fluoropiperidin-1-yl]-1,3-thiazole-5-carboxylic acid

FI1

FI1
Name:	6-chloro-N-((3S)-2-oxo-1-(2-oxo-2-((5S)-8-oxo-5,6-dihydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(2H,4H,8H)-yl)ethyl)piperidin-3-yl)naphthalene-2-sulfonamide
Formula:	C28 H29 Cl N4 O5 S
SMILES:	Clc2ccc1cc(ccc1c2)S(=O)(=O)NC3C(=O)N(CCC3)CC(=O)N6CC5CN4C(=O)C=CC=C4C(C5)C6
InChi:	InChI=1S/C28H29ClN4O5S/c29-22-8-6-20-13-23(9-7-19(20)12-22)39(37,38)30-24-3-2-10-31(28(24)36)17-27(35)32-14-18-11-21(16-32)25-4-1-5-26(34)33(25)15-18/h1,4-9,12-13,18,21,24,30H,2-3,10-11,14-17H2/t18-,21+,24-/m0/s1
Definition date:	2011-07-15
Last modified:	2011-11-11
Identifier:	6-chloro-N-[(3S)-2-oxo-1-{2-oxo-2-[(1R,5S)-8-oxo-1,5,6,8-tetrahydro-2H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(4H)-yl]ethyl}piperidin-3-yl]naphthalene-2-sulfonamide

QUL

QUL
Name:	N,N-diethyl-N'-(10H-indolo[3,2-b]quinolin-11-yl)ethane-1,2-diamine
Formula:	C21 H24 N4
SMILES:	n2c1ccccc1c(c4c2c3ccccc3n4)NCCN(CC)CC
InChi:	InChI=1S/C21H24N4/c1-3-25(4-2)14-13-22-19-15-9-5-7-11-17(15)23-20-16-10-6-8-12-18(16)24-21(19)20/h5-12,24H,3-4,13-14H2,1-2H3,(H,22,23)
Definition date:	2011-01-12
Last modified:	2011-11-04
Identifier:	N,N-diethyl-N'-(10H-indolo[3,2-b]quinolin-11-yl)ethane-1,2-diamine

TGE

TGE
Name:	7-(6-methoxypyridin-3-yl)-3-{[2-(morpholin-4-yl)ethyl]amino}-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2(1H)-one
Formula:	C24 H32 N6 O4
SMILES:	O=C2N(c3cc(ncc3N=C2NCCN1CCOCC1)c4ccc(OC)nc4)CCOCCC
InChi:	InChI=1S/C24H32N6O4/c1-3-11-33-14-10-30-21-15-19(18-4-5-22(32-2)27-16-18)26-17-20(21)28-23(24(30)31)25-6-7-29-8-12-34-13-9-29/h4-5,15-17H,3,6-14H2,1-2H3,(H,25,28)
Definition date:	2011-08-25
Last modified:	2011-11-04
Identifier:	7-(6-methoxypyridin-3-yl)-3-{[2-(morpholin-4-yl)ethyl]amino}-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2(1H)-one

5OC

5OC
Name:	2'-deoxy-5-hydroxycytidine 5'-(dihydrogen phosphate)
Formula:	C9 H14 N3 O8 P
SMILES:	O=P(O)(O)OCC2OC(N1C(=O)N=C(N)C(O)=C1)CC2O
InChi:	InChI=1S/C9H14N3O8P/c10-8-5(14)2-12(9(15)11-8)7-1-4(13)6(20-7)3-19-21(16,17)18/h2,4,6-7,13-14H,1,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6+,7+/m0/s1
Definition date:	2011-08-15
Last modified:	2011-11-04
Identifier:	2'-deoxy-5-hydroxycytidine 5'-(dihydrogen phosphate)

X95

X95
Name:	(S)-1-N2-(1-CARBOXY-3-PHENYLPROPYL)-L-LYSYL-L-TRYPTOPHAN
Formula:	C27 H34 N4 O5
SMILES:	O=C(O)C(NC(C(=O)NC(C(=O)O)Cc2c1ccccc1nc2)CCCCN)CCc3ccccc3
InChi:	InChI=1S/C27H34N4O5/c28-15-7-6-12-22(30-23(26(33)34)14-13-18-8-2-1-3-9-18)25(32)31-24(27(35)36)16-19-17-29-21-11-5-4-10-20(19)21/h1-5,8-11,17,22-24,29-30H,6-7,12-16,28H2,(H,31,32)(H,33,34)(H,35,36)/t22-,23-,24+/m0/s1
Definition date:	2010-03-14
Last modified:	2011-11-03
Identifier:	N~2~-[(1S)-1-carboxy-3-phenylpropyl]-L-lysyl-D-tryptophan

VNR

VNR
Name:	1-deoxy-1-[(4aR)-4a-[(2Z)-2-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)but-2-en-1-yl]-7,8-dimethyl-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-5-O-phosphono-D-ribitol
Formula:	C23 H35 N4 O16 P3
SMILES:	O=P(O)(O)OCC(O)C(O)C(O)CN2C3=NC(=O)NC(=O)C3(Nc1cc(c(cc12)C)C)CC(=C/C)/CCOP(=O)(O)OP(=O)(O)O
InChi:	InChI=1S/C23H35N4O16P3/c1-4-14(5-6-41-46(39,40)43-45(36,37)38)9-23-20(24-22(32)25-21(23)31)27(16-8-13(3)12(2)7-15(16)26-23)10-17(28)19(30)18(29)11-42-44(33,34)35/h4,7-8,17-19,26,28-30H,5-6,9-11H2,1-3H3,(H,39,40)(H,25,31,32)(H2,33,34,35)(H2,36,37,38)/b14-4+/t17-,18+,19-,23+/m0/s1
Definition date:	2011-06-15
Last modified:	2011-10-28
Identifier:	1-deoxy-1-[(4aR)-4a-[(2Z)-2-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)but-2-en-1-yl]-7,8-dimethyl-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-5-O-phosphono-D-ribitol

79W

79W
Name:	3-[(2S)-1,1-DIOXIDO-4-OXOTETRAHYDROTHIOPHEN-2-YL]BENZALDEHYDE
Formula:	C11 H10 O4 S
SMILES:	O=S2(=O)CC(=O)CC2c1cc(C=O)ccc1
InChi:	InChI=1S/C11H10O4S/c12-6-8-2-1-3-9(4-8)11-5-10(13)7-16(11,14)15/h1-4,6,11H,5,7H2/t11-/m0/s1
Definition date:	2011-03-24
Last modified:	2011-10-28
Identifier:	3-[(2S)-1,1-dioxido-4-oxotetrahydrothiophen-2-yl]benzaldehyde

41L

41L
Name:	N-(1H-benzimidazol-1-yl)-2-phenylacetamide
Formula:	C15 H13 N3 O
SMILES:	O=C(Nn1c2ccccc2nc1)Cc3ccccc3
InChi:	InChI=1S/C15H13N3O/c19-15(10-12-6-2-1-3-7-12)17-18-11-16-13-8-4-5-9-14(13)18/h1-9,11H,10H2,(H,17,19)
Definition date:	2010-11-19
Last modified:	2011-10-28
Identifier:	N-(1H-benzimidazol-1-yl)-2-phenylacetamide

AA
Name:	9-AMINOACRIDINE
Formula:	C13 H11 N2
SMILES:	Nc1c2ccccc2[nH+]c3ccccc13
InChi:	InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15)/p+1
Definition date:	1999-07-08
Last modified:	2011-10-28
Identifier:	acridin-10-ium-9-amine

OOP

OOP
Name:	1-deoxy-1-[(4aR)-4a-[(2R)-1-hydroxy-5-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}-3-methylidenepentan-2-yl]-7,8-dimethyl-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-5-O-phosphono-D-ribitol
Formula:	C23 H35 N4 O17 P3
SMILES:	O=P(O)(O)OCC(O)C(O)C(O)CN2C3=NC(=O)NC(=O)C3(Nc1cc(c(cc12)C)C)C(C(=C)/CCOP(=O)(O)OP(=O)(O)O)CO
InChi:	InChI=1S/C23H35N4O17P3/c1-11(4-5-42-47(40,41)44-46(37,38)39)14(9-28)23-20(24-22(33)25-21(23)32)27(16-7-13(3)12(2)6-15(16)26-23)8-17(29)19(31)18(30)10-43-45(34,35)36/h6-7,14,17-19,26,28-31H,1,4-5,8-10H2,2-3H3,(H,40,41)(H,25,32,33)(H2,34,35,36)(H2,37,38,39)/t14-,17+,18-,19+,23-/m1/s1
Definition date:	2011-06-17
Last modified:	2011-10-28
Identifier:	1-deoxy-1-[(4aR)-4a-[(2R)-1-hydroxy-5-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}-3-methylidenepentan-2-yl]-7,8-dimethyl-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-5-O-phosphono-D-ribitol

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