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PMJ

PMJ
Name:	N~2~-(benzylsulfonyl)-D-arginyl-N-(4-carbamimidoylbenzyl)glycinamide
Formula:	C23 H32 N8 O4 S
SMILES:	O=S(=O)(NC(C(=O)NCC(=O)NCc1ccc(C(=[N@H])N)cc1)CCCNC(=[N@H])N)Cc2ccccc2
InChi:	InChI=1S/C23H32N8O4S/c24-21(25)18-10-8-16(9-11-18)13-29-20(32)14-30-22(33)19(7-4-12-28-23(26)27)31-36(34,35)15-17-5-2-1-3-6-17/h1-3,5-6,8-11,19,31H,4,7,12-15H2,(H3,24,25)(H,29,32)(H,30,33)(H4,26,27,28)/t19-/m1/s1
Definition date:	2010-11-22
Last modified:	2011-11-18
Identifier:	N~2~-(benzylsulfonyl)-D-arginyl-N-(4-carbamimidoylbenzyl)glycinamide

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

VXX

VXX
Name:	METHYL VANILLATE
Formula:	C9 H10 O4
SMILES:	O=C(OC)c1cc(OC)c(O)cc1
InChi:	InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3
Definition date:	2006-10-19
Last modified:	2011-11-17
Identifier:	methyl 4-hydroxy-3-methoxybenzoate

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

JM7

JM7
Name:	N~5~-[2-(ethylsulfanyl)ethanimidoyl]-L-ornithine
Formula:	C9 H19 N3 O2 S
SMILES:	O=C(O)C(N)CCCNC(=[N@H])CSCC
InChi:	InChI=1S/C9H19N3O2S/c1-2-15-6-8(11)12-5-3-4-7(10)9(13)14/h7H,2-6,10H2,1H3,(H2,11,12)(H,13,14)/t7-/m0/s1
Definition date:	2009-09-15
Last modified:	2011-11-17
Identifier:	N~5~-[(1E)-2-(ethylsulfanyl)ethanimidoyl]-L-ornithine

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

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

YCF

YCF
Name:	(2E)-N-hydroxy-2-[1-(4-{[(4-{(1E)-1-[2-(N'-hydroxycarbamimidoyl)hydrazinylidene]ethyl}phenyl)carbamoyl]amino}phenyl)ethylidene]hydrazinecarboximidamide
Formula:	C19 H24 N10 O3
SMILES:	O=C(Nc1ccc(cc1)C(=NNC(=NO)N)C)Nc2ccc(C(=NNC(=[N@H])NO)C)cc2
InChi:	InChI=1S/C19H24N10O3/c1-11(24-26-17(20)28-31)13-3-7-15(8-4-13)22-19(30)23-16-9-5-14(6-10-16)12(2)25-27-18(21)29-32/h3-10,31-32H,1-2H3,(H3,20,26,28)(H3,21,27,29)(H2,22,23,30)/b24-11+,25-12+
Definition date:	2011-03-14
Last modified:	2011-11-11
Identifier:	(2E)-N-hydroxy-2-(1-{4-[({4-[(1E)-N-(N'-hydroxycarbamimidoyl)ethanehydrazonoyl]phenyl}carbamoyl)amino]phenyl}ethylidene)hydrazinecarboximidamide

UPX

UPX
Name:	N-{4-[(1E)-N-1H-IMIDAZOL-2-YLETHANEHYDRAZONOYL]PHENYL}-7-NITRO-1H-INDOLE-2-CARBOXAMIDE
Formula:	C20 H17 N7 O3
SMILES:	[O-][N+](=O)c2cccc1cc(nc12)C(=O)Nc4ccc(/C(=N/Nc3nccn3)C)cc4
InChi:	InChI=1S/C20H17N7O3/c1-12(25-26-20-21-9-10-22-20)13-5-7-15(8-6-13)23-19(28)16-11-14-3-2-4-17(27(29)30)18(14)24-16/h2-11,24H,1H3,(H,23,28)(H2,21,22,26)/b25-12+
Definition date:	2011-03-16
Last modified:	2011-11-11
Identifier:	N-{4-[(1E)-N-1H-imidazol-2-ylethanehydrazonoyl]phenyl}-7-nitro-1H-indole-2-carboxamide

S69

S69
Name:	N'-[(E)-(2,4-dihydroxy-6-methylphenyl)methylidene]-2-(3-methoxyphenyl)acetohydrazide
Formula:	C17 H18 N2 O4
SMILES:	O=C(N/N=C/c1c(cc(O)cc1O)C)Cc2cccc(OC)c2
InChi:	InChI=1S/C17H18N2O4/c1-11-6-13(20)9-16(21)15(11)10-18-19-17(22)8-12-4-3-5-14(7-12)23-2/h3-7,9-10,20-21H,8H2,1-2H3,(H,19,22)/b18-10+
Definition date:	2010-12-03
Last modified:	2011-11-11
Identifier:	N'-[(E)-(2,4-dihydroxy-6-methylphenyl)methylidene]-2-(3-methoxyphenyl)acetohydrazide

FGM

FGM
Name:	(2R,3R)-2-hexyl-3-hydroxytridecanoic acid
Formula:	C19 H38 O3
SMILES:	O=C(O)C(CCCCCC)C(O)CCCCCCCCCC
InChi:	InChI=1S/C19H38O3/c1-3-5-7-9-10-11-12-14-16-18(20)17(19(21)22)15-13-8-6-4-2/h17-18,20H,3-16H2,1-2H3,(H,21,22)/t17-,18-/m1/s1
Definition date:	2011-11-01
Last modified:	2011-11-11
Identifier:	(2R,3R)-2-hexyl-3-hydroxytridecanoic acid

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

13I

13I
Name:	(E)-ETHYL 13-CHLORO-14,16-DIHYDROXY-1,11-DIOXO-1,2,3,4,7,8,9,10,11,12-DECAHYDROBENZO[C][1]AZACYCLOTETRADECINE-10-CARBOXYLATE
Formula:	C20 H26 Cl N O6
SMILES:	CCO[CH](O)[CH]1CCCC=CCCNC(=O)c2c(O)cc(O)c(Cl)c2CC1=O
InChi:	InChI=1S/C20H26ClNO6/c1-2-28-20(27)12-8-6-4-3-5-7-9-22-19(26)17-13(10-14(12)23)18(21)16(25)11-15(17)24/h3,5,11-12,20,24-25,27H,2,4,6-10H2,1H3,(H,22,26)/b5-3+/t12-,20+/m0/s1
Definition date:	2010-11-08
Last modified:	2011-11-11
Identifier:	(4R,8E)-18-chloro-4-[(R)-ethoxy-hydroxy-methyl]-15,17-dihydroxy-12-azabicyclo[12.4.0]octadeca-1(18),8,14,16-tetraene-3,13-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

HCW

HCW
Name:	1,3-BIS{4-[(1E)-N-(4,5-DIHYDRO-1H-IMIDAZOL-2-YL)ETHANEHYDRAZONOYL]PHENYL}UREA
Formula:	C23 H28 N10 O
SMILES:	O=C(Nc2ccc(C(=NNC1=NCCN1)C)cc2)Nc4ccc(/C(=N/NC3=NCCN3)C)cc4
InChi:	InChI=1S/C23H28N10O/c1-15(30-32-21-24-11-12-25-21)17-3-7-19(8-4-17)28-23(34)29-20-9-5-18(6-10-20)16(2)31-33-22-26-13-14-27-22/h3-10H,11-14H2,1-2H3,(H2,24,25,32)(H2,26,27,33)(H2,28,29,34)/b30-15+,31-16+
Definition date:	2011-03-16
Last modified:	2011-11-11
Identifier:	1,3-bis{4-[(1E)-N-(4,5-dihydro-1H-imidazol-2-yl)ethanehydrazonoyl]phenyl}urea

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

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

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

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

NPU

NPU
Name:	(1R,2R)-2-amino-1-phenylpropan-1-ol
Formula:	C9 H13 N O
SMILES:	OC(c1ccccc1)C(N)C
InChi:	InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/t7-,9+/m1/s1
Definition date:	2011-10-24
Last modified:	2011-11-11
Identifier:	(1R,2R)-2-amino-1-phenylpropan-1-ol

NXP

NXP
Name:	N-{4-[(1E)-N-CARBAMIMIDOYLETHANEHYDRAZONOYL]PHENYL}-1H-INDOLE-3-CARBOXAMIDE
Formula:	C18 H18 N6 O
SMILES:	O=C(c2c1ccccc1nc2)Nc3ccc(C(=NNC(=[N@H])N)C)cc3
InChi:	InChI=1S/C18H18N6O/c1-11(23-24-18(19)20)12-6-8-13(9-7-12)22-17(25)15-10-21-16-5-3-2-4-14(15)16/h2-10,21H,1H3,(H,22,25)(H4,19,20,24)/b23-11+
Definition date:	2011-03-16
Last modified:	2011-11-11
Identifier:	N-{4-[(1E)-N-carbamimidoylethanehydrazonoyl]phenyl}-1H-indole-3-carboxamide

LX8

LX8
Name:	2-[(2S)-6-(2-methylbut-3-en-2-yl)-7-oxo-2,3-dihydro-7H-furo[3,2-g]chromen-2-yl]propan-2-yl acetate
Formula:	C21 H24 O5
SMILES:	O=C(OC(C)(C)C3Oc2cc1OC(=O)C(=Cc1cc2C3)C(/C=C)(C)C)C
InChi:	InChI=1S/C21H24O5/c1-7-20(3,4)15-9-13-8-14-10-18(21(5,6)26-12(2)22)24-16(14)11-17(13)25-19(15)23/h7-9,11,18H,1,10H2,2-6H3/t18-/m0/s1
Definition date:	2010-11-11
Last modified:	2011-11-11
Identifier:	2-[(2S)-6-(2-methylbut-3-en-2-yl)-7-oxo-2,3-dihydro-7H-furo[3,2-g]chromen-2-yl]propan-2-yl acetate

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

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