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1SB
1SB
Name:N'-[(1E)-(4-hydroxyphenyl)methylidene]-2-(3-methoxyphenyl)acetohydrazide
Formula:C16 H16 N2 O3
SMILES:O=C(N/N=C/c1ccc(O)cc1)Cc2cc(OC)ccc2
InChi:InChI=1S/C16H16N2O3/c1-21-15-4-2-3-13(9-15)10-16(20)18-17-11-12-5-7-14(19)8-6-12/h2-9,11,19H,10H2,1H3,(H,18,20)/b17-11+
Definition date:2010-09-20
Last modified:2011-09-16
Identifier:N'-[(E)-(4-hydroxyphenyl)methylidene]-2-(3-methoxyphenyl)acetohydrazide
2SB
2SB
Name:(2S)-2-amino-N'-[(1E)-(3-bromo-4-hydroxyphenyl)methylidene]-2-phenylethanehydrazide
Formula:C15 H14 Br N3 O2
SMILES:Brc2cc(/C=N/NC(=O)C(c1ccccc1)N)ccc2O
InChi:InChI=1S/C15H14BrN3O2/c16-12-8-10(6-7-13(12)20)9-18-19-15(21)14(17)11-4-2-1-3-5-11/h1-9,14,20H,17H2,(H,19,21)/b18-9+/t14-/m0/s1
Definition date:2010-09-22
Last modified:2011-09-16
Identifier:(2S)-2-amino-N'-[(E)-(3-bromo-4-hydroxyphenyl)methylidene]-2-phenylethanehydrazide
YIQ
YIQ
Name:(E)-5-(1-(2-CARBAMIMIDOYLHYDRAZONO)ETHYL)-N-(1H-INDOL-6-YL)-1H-INDOLE-2-CARBOXAMIDE
Formula:C20 H19 N7 O
SMILES:O=C(c2cc1cc(C(=NNC(=[N@H])N)C)ccc1n2)Nc3ccc4c(c3)ncc4
InChi:InChI=1S/C20H19N7O/c1-11(26-27-20(21)22)13-3-5-16-14(8-13)9-18(25-16)19(28)24-15-4-2-12-6-7-23-17(12)10-15/h2-10,23,25H,1H3,(H,24,28)(H4,21,22,27)/b26-11+
Definition date:2011-05-16
Last modified:2011-09-02
Identifier:5-[(1E)-N-carbamimidoylethanehydrazonoyl]-N-1H-indol-6-yl-1H-indole-2-carboxamide
YIR
YIR
Name:(E)-N-(5-(2-CARBAMIMIDOYLHYDRAZONO)-5,6,7,8-TETRAHYDRONAPHTHALEN-2-YL)-7-NITRO-1H-INDOLE-2-CARBOXAMIDE
Formula:C20 H19 N7 O3
SMILES:[O-][N+](=O)c1cccc2c1nc(c2)C(=O)Nc4ccc3C(=NNC(=[N@H])N)CCCc3c4
InChi:InChI=1S/C20H19N7O3/c21-20(22)26-25-15-5-1-3-11-9-13(7-8-14(11)15)23-19(28)16-10-12-4-2-6-17(27(29)30)18(12)24-16/h2,4,6-10,24H,1,3,5H2,(H,23,28)(H4,21,22,26)/b25-15+
Definition date:2011-05-16
Last modified:2011-09-02
Identifier:N-[(5E)-5-(carbamimidoylhydrazono)-5,6,7,8-tetrahydronaphthalen-2-yl]-7-nitro-1H-indole-2-carboxamide
YIT
YIT
Name:N-{4-[(1E)-N-carbamimidoylbutanehydrazonoyl]phenyl}-5-methoxy-1H-indole-2-carboxamide
Formula:C21 H24 N6 O2
SMILES:O=C(c2cc1cc(OC)ccc1n2)Nc3ccc(C(=NNC(=[N@H])N)CCC)cc3
InChi:InChI=1S/C21H24N6O2/c1-3-4-18(26-27-21(22)23)13-5-7-15(8-6-13)24-20(28)19-12-14-11-16(29-2)9-10-17(14)25-19/h5-12,25H,3-4H2,1-2H3,(H,24,28)(H4,22,23,27)/b26-18+
Definition date:2011-05-16
Last modified:2011-09-02
Identifier:N-{4-[(1E)-N-carbamimidoylbutanehydrazonoyl]phenyl}-5-methoxy-1H-indole-2-carboxamide
S89
S89
Name:N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-Nalpha-[(2E)-3-phenylprop-2-enoyl]-L-phenylalaninamide
Formula:C27 H28 N2 O3
SMILES:O=C(C=Cc1ccccc1)NC(C(=O)NC(Cc2ccccc2)CO)Cc3ccccc3
InChi:InChI=1S/C27H28N2O3/c30-20-24(18-22-12-6-2-7-13-22)28-27(32)25(19-23-14-8-3-9-15-23)29-26(31)17-16-21-10-4-1-5-11-21/h1-17,24-25,30H,18-20H2,(H,28,32)(H,29,31)/b17-16+/t24-,25-/m0/s1
Definition date:2011-07-18
Last modified:2011-09-02
Identifier:N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-Nalpha-[(2E)-3-phenylprop-2-enoyl]-L-phenylalaninamide
659
659
Name:N-[(E)-3-[(2R,3R,4S,5R)-3-fluoro-4-hydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxy-benzamide
Formula:C26 H24 F2 N6 O5
SMILES:Fc1ccc(cc1)c2cc(c(O)c(O)c2)C(=O)NC/C=C/C5OC(n4cnc3c(ncnc34)NC)C(O)C5F
InChi:InChI=1S/C26H24F2N6O5/c1-29-23-20-24(32-11-31-23)34(12-33-20)26-22(37)19(28)18(39-26)3-2-8-30-25(38)16-9-14(10-17(35)21(16)36)13-4-6-15(27)7-5-13/h2-7,9-12,18-19,22,26,35-37H,8H2,1H3,(H,30,38)(H,29,31,32)/b3-2+/t18-,19+,22-,26-/m1/s1
Definition date:2010-07-23
Last modified:2011-07-29
Identifier:N-methyl-9-[(5E)-3,5,6,7-tetradeoxy-3-fluoro-7-{[(4'-fluoro-4,5-dihydroxybiphenyl-3-yl)carbonyl]amino}-beta-D-xylo-hept-5-enofuranosyl]-9H-purin-6-amine
662
662
Name:5-(4-fluorophenyl)-2,3-dihydroxy-N-[(E)-3-[(2R,3R,4R,5R)-4-hydroxy-3-methyl-5-[6-(propylamino)purin-9-yl]oxolan-2-yl]prop-2-enyl]benzamide
Formula:C29 H31 F N6 O5
SMILES:Fc1ccc(cc1)c2cc(c(O)c(O)c2)C(=O)NC/C=C/C5OC(n4cnc3c(ncnc34)NCCC)C(O)C5C
InChi:InChI=1S/C29H31FN6O5/c1-3-10-31-26-23-27(34-14-33-26)36(15-35-23)29-24(38)16(2)22(41-29)5-4-11-32-28(40)20-12-18(13-21(37)25(20)39)17-6-8-19(30)9-7-17/h4-9,12-16,22,24,29,37-39H,3,10-11H2,1-2H3,(H,32,40)(H,31,33,34)/b5-4+/t16-,22+,24+,29+/m0/s1
Definition date:2010-07-23
Last modified:2011-07-29
Identifier:N-propyl-9-[(5E)-3,5,6,7-tetradeoxy-7-{[(4'-fluoro-4,5-dihydroxybiphenyl-3-yl)carbonyl]amino}-3-methyl-beta-D-xylo-hept-5-enofuranosyl]-9H-purin-6-amine
3OS
3OS
Name:2-[(4-ethynyl-2-fluorophenyl)amino]-3,4-difluoro-N-(2-hydroxyethoxy)-5-{[(2-hydroxyethoxy)imino]methyl}benzamide
Formula:C20 H18 F3 N3 O5
SMILES:O=C(NOCCO)c1c(c(F)c(F)c(C=NOCCO)c1)Nc2ccc(C#C)cc2F
InChi:InChI=1S/C20H18F3N3O5/c1-2-12-3-4-16(15(21)9-12)25-19-14(20(29)26-31-8-6-28)10-13(17(22)18(19)23)11-24-30-7-5-27/h1,3-4,9-11,25,27-28H,5-8H2,(H,26,29)/b24-11+
Definition date:2010-09-14
Last modified:2011-07-22
Identifier:2-[(4-ethynyl-2-fluorophenyl)amino]-3,4-difluoro-N-(2-hydroxyethoxy)-5-{(E)-[(2-hydroxyethoxy)imino]methyl}benzamide
LCS
LCS
Name:[5-hydroxy-6-methyl-4-({[(4E)-3-oxo-1,2-oxazolidin-4-ylidene]amino}methyl)pyridin-3-yl]methyl dihydrogen phosphate
Formula:C11 H14 N3 O7 P
SMILES:O=C2/C(=N/Cc1c(cnc(c1O)C)COP(=O)(O)O)CON2
InChi:InChI=1S/C11H14N3O7P/c1-6-10(15)8(3-13-9-5-20-14-11(9)16)7(2-12-6)4-21-22(17,18)19/h2,15H,3-5H2,1H3,(H,14,16)(H2,17,18,19)/b13-9+
Definition date:1999-11-17
Last modified:2011-07-21
Identifier:[5-hydroxy-6-methyl-4-({[(4E)-3-oxo-1,2-oxazolidin-4-ylidene]amino}methyl)pyridin-3-yl]methyl dihydrogen phosphate
IL2
IL2
Name:(5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(1E,3S,4R)-3-hydroxy-4-methyloct-1-en-6-yn-1-yl]hexahydropentalen-2(1H)-ylidene]pentanoic acid
Formula:C22 H32 O4
SMILES:O=C(O)CCCC=C1/CC2CC(O)C(/C=C/C(O)C(C)CC#CC)C2C1
InChi:InChI=1S/C22H32O4/c1-3-4-7-15(2)20(23)11-10-18-19-13-16(8-5-6-9-22(25)26)12-17(19)14-21(18)24/h8,10-11,15,17-21,23-24H,5-7,9,12-14H2,1-2H3,(H,25,26)/b11-10+,16-8+/t15-,17+,18-,19+,20-,21-/m1/s1
Definition date:2011-07-08
Last modified:2011-07-15
Identifier:(5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(1E,3S,4R)-3-hydroxy-4-methyloct-1-en-6-yn-1-yl]hexahydropentalen-2(1H)-ylidene]pentanoic acid
TIR
TIR
Name:TIRANDAMYCIN E
Formula:C22 H29 N O6
SMILES:C[CH](C=C(C)C=CC(O)=C1C(=O)CNC1=O)[CH]2O[C]3(C)O[CH]([CH]2C)[CH](O)C=C3C
InChi:InChI=1S/C22H29NO6/c1-11(6-7-15(24)18-17(26)10-23-21(18)27)8-12(2)19-14(4)20-16(25)9-13(3)22(5,28-19)29-20/h6-9,12,14,16,19-20,24-25H,10H2,1-5H3,(H,23,27)/b7-6+,11-8+,18-15-/t12-,14-,16+,19-,20+,22+/m1/s1
Definition date:2010-12-23
Last modified:2011-06-24
Identifier:(3Z)-3-[(2E,4E,6R)-1-hydroxy-6-[(1S,4S,5S,6R,7R)-4-hydroxy-1,2,6-trimethyl-8,9-dioxabicyclo[3.3.1]non-2-en-7-yl]-4-methyl-hepta-2,4-dienylidene]pyrrolidine-2,4-dione
5EH
5EH
Name:(3E)-3-(dibenzo[b,e]oxepin-11(6H)-ylidene)-N,N-dimethylpropan-1-amine
Formula:C19 H21 N O
SMILES:O3c1ccccc1/C(c2c(cccc2)C3)=C/CCN(C)C
InChi:InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11+
Definition date:2011-05-25
Last modified:2011-06-10
Identifier:(3E)-3-(dibenzo[b,e]oxepin-11(6H)-ylidene)-N,N-dimethylpropan-1-amine
3QP
3QP
Name:(E)-N-{2-hydroxy-3-methyl-6-[(phosphonooxy)methyl]benzylidene}-L-aspartic acid
Formula:C13 H16 N O9 P
SMILES:O=C(O)C(/N=C/c1c(ccc(c1O)C)COP(=O)(O)O)CC(=O)O
InChi:InChI=1S/C13H16NO9P/c1-7-2-3-8(6-23-24(20,21)22)9(12(7)17)5-14-10(13(18)19)4-11(15)16/h2-3,5,10,17H,4,6H2,1H3,(H,15,16)(H,18,19)(H2,20,21,22)/b14-5+/t10-/m0/s1
Definition date:2011-02-15
Last modified:2011-06-10
Identifier:(E)-N-{2-hydroxy-3-methyl-6-[(phosphonooxy)methyl]benzylidene}-L-aspartic acid
D7V
D7V
Name:(3Z)-3-(dibenzo[b,e]oxepin-11(6H)-ylidene)-N,N-dimethylpropan-1-amine
Formula:C19 H21 N O
SMILES:O3c1ccccc1/C(c2c(cccc2)C3)=CCCN(C)C
InChi:InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11-
Definition date:2011-05-25
Last modified:2011-06-10
Identifier:(3Z)-3-(dibenzo[b,e]oxepin-11(6H)-ylidene)-N,N-dimethylpropan-1-amine
XD9
XD9
Name:(4R,6R,7S)-4,6,7-TRIHYDROXY-2-[(1E)-PROP-1-EN-1-YL]-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-4-CARBOXYLIC ACID
Formula:C12 H14 O5 S
SMILES:O=C(O)C2(O)c1c(sc(c1)/C=C/C)C(O)C(O)C2
InChi:InChI=1S/C12H14O5S/c1-2-3-6-4-7-10(18-6)9(14)8(13)5-12(7,17)11(15)16/h2-4,8-9,13-14,17H,5H2,1H3,(H,15,16)/b3-2+/t8-,9+,12-/m1/s1
Definition date:2010-04-30
Last modified:2011-06-04
Identifier:(4R,6R,7S)-4,6,7-trihydroxy-2-[(1E)-prop-1-en-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid
PFP
PFP
Name:2-[5,6-BIS-(4-METHOXY-PHENYL)-FURO[2,3-D]PYRIMIDIN-4-YLAMINO]-ETHANOL
Formula:C22 H21 N3 O4
SMILES:n1c(c2c(nc1)oc(c2c3ccc(OC)cc3)c4ccc(OC)cc4)NCCO
InChi:InChI=1S/C22H21N3O4/c1-27-16-7-3-14(4-8-16)18-19-21(23-11-12-26)24-13-25-22(19)29-20(18)15-5-9-17(28-2)10-6-15/h3-10,13,26H,11-12H2,1-2H3,(H,23,24,25)
Definition date:2005-04-29
Last modified:2011-06-04
Identifier:2-{[5,6-bis(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino}ethanol
PFQ
PFQ
Name:2-[(5,6-DIPHENYLFURO[2,3-D]PYRIMIDIN-4-YL)AMINO]ETHANOL
Formula:C20 H17 N3 O2
SMILES:n1c(c2c(nc1)oc(c2c3ccccc3)c4ccccc4)NCCO
InChi:InChI=1S/C20H17N3O2/c24-12-11-21-19-17-16(14-7-3-1-4-8-14)18(15-9-5-2-6-10-15)25-20(17)23-13-22-19/h1-10,13,24H,11-12H2,(H,21,22,23)
Definition date:2005-05-04
Last modified:2011-06-04
Identifier:2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]ethanol
SOO
SOO
Name:S-[2-[3-[[(2S)-2-hydroxy-3,3-dimethyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] (E)-oct-2-enethioate
Formula:C19 H35 N2 O8 P S
SMILES:O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O)/C=C/CCCCC
InChi:InChI=1S/C19H35N2O8PS/c1-4-5-6-7-8-9-16(23)31-13-12-20-15(22)10-11-21-18(25)17(24)19(2,3)14-29-30(26,27)28/h8-9,17,24H,4-7,10-14H2,1-3H3,(H,20,22)(H,21,25)(H2,26,27,28)/b9-8+/t17-/m1/s1
Definition date:2009-10-15
Last modified:2011-06-04
Identifier:S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] (2E)-oct-2-enethioate
ZY5
ZY5
Name:4-[(E)-5,6-DIHYDRO-2,3'-BIPYRIDIN-3(4H)-YLIDENEMETHYL]-3-METHOXYPHENOL
Formula:C18 H18 N2 O2
SMILES:Oc1ccc(c(OC)c1)C=C2C(=NCCC2)c3cccnc3
InChi:InChI=1S/C18H18N2O2/c1-22-17-11-16(21)7-6-13(17)10-14-4-3-9-20-18(14)15-5-2-8-19-12-15/h2,5-8,10-12,21H,3-4,9H2,1H3/b14-10+
Definition date:2009-07-07
Last modified:2011-06-04
Identifier:4-[(E)-5,6-dihydro-2,3'-bipyridin-3(4H)-ylidenemethyl]-3-methoxyphenol
NS3
NS3
Name:(3S)-3-cyclopentyl-6-methyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide
Formula:C18 H28 N4 O4 S2
SMILES:O=S(=O)(c1c(cc2c(c1)S(=O)(=O)NC(N2)C3CCCC3)C)N4CCN(C)CC4
InChi:InChI=1S/C18H28N4O4S2/c1-13-11-15-17(27(23,24)20-18(19-15)14-5-3-4-6-14)12-16(13)28(25,26)22-9-7-21(2)8-10-22/h11-12,14,18-20H,3-10H2,1-2H3/t18-/m0/s1
Definition date:2009-04-27
Last modified:2011-06-04
Identifier:(3S)-3-cyclopentyl-6-methyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide
003
003
Name:5-METHYL-7-(2-METHYLPROPYL)-2-(NAPHTHALEN-1-YLMETHYL)-3-PYRIDIN-4-YL-2H-PYRAZOLO[3,4-D]PYRIMIDINE-4,6(5H,7H)-DIONE
Formula:C26 H25 N5 O2
SMILES:O=C3c2c(c1ccncc1)n(nc2N(C(=O)N3C)CC(C)C)Cc5c4ccccc4ccc5
InChi:InChI=1S/C26H25N5O2/c1-17(2)15-30-24-22(25(32)29(3)26(30)33)23(19-11-13-27-14-12-19)31(28-24)16-20-9-6-8-18-7-4-5-10-21(18)20/h4-14,17H,15-16H2,1-3H3
Definition date:2007-02-06
Last modified:2011-06-04
Identifier:5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)-3-pyridin-4-yl-2H-pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione
NS6
NS6
Name:(3R)-3-cyclopentyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2H-1,2-benzothiazine 1,1-dioxide
Formula:C18 H27 N3 O4 S2
SMILES:O=S(=O)(c1ccc2c(c1)S(=O)(=O)NC(C2)C3CCCC3)N4CCN(C)CC4
InChi:InChI=1S/C18H27N3O4S2/c1-20-8-10-21(11-9-20)27(24,25)16-7-6-15-12-17(14-4-2-3-5-14)19-26(22,23)18(15)13-16/h6-7,13-14,17,19H,2-5,8-12H2,1H3/t17-/m1/s1
Definition date:2009-04-27
Last modified:2011-06-04
Identifier:(3R)-3-cyclopentyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2H-1,2-benzothiazine 1,1-dioxide
NS7
NS7
Name:(3R)-3-cyclopentyl-6-methyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2H-1,2-benzothiazine 1,1-dioxide
Formula:C19 H29 N3 O4 S2
SMILES:O=S(=O)(c1c(cc2c(c1)S(=O)(=O)NC(C2)C3CCCC3)C)N4CCN(C)CC4
InChi:InChI=1S/C19H29N3O4S2/c1-14-11-16-12-17(15-5-3-4-6-15)20-27(23,24)19(16)13-18(14)28(25,26)22-9-7-21(2)8-10-22/h11,13,15,17,20H,3-10,12H2,1-2H3/t17-/m1/s1
Definition date:2009-04-27
Last modified:2011-06-04
Identifier:(3R)-3-cyclopentyl-6-methyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2H-1,2-benzothiazine 1,1-dioxide
SPC
SPC
Name:N-HYDROXY 1N(4-METHOXYPHENYL)SULFONYL-4-(Z,E-N-METHOXYIMINO)PYRROLIDINE-2R-CARBOXAMIDE
Formula:C13 H19 N3 O6 S
SMILES:O=S(=O)(c1ccc(OC)cc1)N2C(C(=O)NO)CC(NOC)C2
InChi:InChI=1S/C13H19N3O6S/c1-21-10-3-5-11(6-4-10)23(19,20)16-8-9(15-22-2)7-12(16)13(17)14-18/h3-6,9,12,15,18H,7-8H2,1-2H3,(H,14,17)/t9-,12+/m0/s1
Definition date:1999-10-26
Last modified:2011-06-04
Identifier:(4S)-N-hydroxy-4-(methoxyamino)-1-[(4-methoxyphenyl)sulfonyl]-D-prolinamide

223532

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