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1U9
1U9
Name:6-{(E)-2-[3-(2-hydroxyethyl)phenyl]ethenyl}naphthalene-2-carboximidamide
Formula:C21 H20 N2 O
SMILES:OCCc1cccc(c1)C=Cc3cc2ccc(C(=[N@H])N)cc2cc3
InChi:InChI=1S/C21H20N2O/c22-21(23)20-9-8-18-13-17(6-7-19(18)14-20)5-4-15-2-1-3-16(12-15)10-11-24/h1-9,12-14,24H,10-11H2,(H3,22,23)/b5-4+
Definition date:2012-07-01
Last modified:2012-08-17
Identifier:6-{(E)-2-[3-(2-hydroxyethyl)phenyl]ethenyl}naphthalene-2-carboximidamide
3T1
3T1
Name:(3S,11S)-11-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-phenyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
Formula:C26 H23 Cl N2 O3
SMILES:Clc1c(O)c(OC)cc(c1)C5Nc2ccccc2NC4=C5C(=O)CC(c3ccccc3)C4
InChi:InChI=1S/C26H23ClN2O3/c1-32-23-14-17(11-18(27)26(23)31)25-24-21(28-19-9-5-6-10-20(19)29-25)12-16(13-22(24)30)15-7-3-2-4-8-15/h2-11,14,16,25,28-29,31H,12-13H2,1H3/t16-,25-/m0/s1
Definition date:2011-08-01
Last modified:2012-08-17
Identifier:(3S,11S)-11-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-phenyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
3TI
3TI
Name:1-{(E)-[(4-hydroxyphenyl)imino]methyl}naphthalen-2-ol
Formula:C17 H13 N O2
SMILES:Oc3ccc(N=Cc1c2c(ccc1O)cccc2)cc3
InChi:InChI=1S/C17H13NO2/c19-14-8-6-13(7-9-14)18-11-16-15-4-2-1-3-12(15)5-10-17(16)20/h1-11,19-20H/b18-11+
Definition date:2011-08-26
Last modified:2012-08-17
Identifier:1-{(E)-[(4-hydroxyphenyl)imino]methyl}naphthalen-2-ol
5HK
5HK
Name:2-[3-(3-methoxy-4-nitrophenyl)-11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-8-yl]-N,N-dimethylacetamide
Formula:C24 H22 N4 O5
SMILES:[O-][N+](=O)c1ccc(cc1OC)c4cc3Nc2c(cc(cc2)CC(=O)N(C)C)NC(=O)c3cc4
InChi:InChI=1S/C24H22N4O5/c1-27(2)23(29)11-14-4-8-18-20(10-14)26-24(30)17-7-5-15(12-19(17)25-18)16-6-9-21(28(31)32)22(13-16)33-3/h4-10,12-13,25H,11H2,1-3H3,(H,26,30)
Definition date:2012-07-06
Last modified:2012-08-17
Identifier:2-[3-(3-methoxy-4-nitrophenyl)-11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-8-yl]-N,N-dimethylacetamide
6HK
6HK
Name:methyl [3-(1-methyl-1H-imidazol-5-yl)-11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-8-yl]acetate
Formula:C20 H18 N4 O3
SMILES:O=C(OC)Cc3cc4NC(=O)c2c(cc(c1cncn1C)cc2)Nc4cc3
InChi:InChI=1S/C20H18N4O3/c1-24-11-21-10-18(24)13-4-5-14-16(9-13)22-15-6-3-12(8-19(25)27-2)7-17(15)23-20(14)26/h3-7,9-11,22H,8H2,1-2H3,(H,23,26)
Definition date:2012-07-06
Last modified:2012-08-17
Identifier:methyl [3-(1-methyl-1H-imidazol-5-yl)-11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-8-yl]acetate
7HK
7HK
Name:methyl [11-oxo-3-(pyridin-4-ylamino)-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-8-yl]acetate
Formula:C21 H18 N4 O3
SMILES:O=C(OC)Cc4cc1c(Nc3c(C(=O)N1)ccc(Nc2ccncc2)c3)cc4
InChi:InChI=1S/C21H18N4O3/c1-28-20(26)11-13-2-5-17-19(10-13)25-21(27)16-4-3-15(12-18(16)24-17)23-14-6-8-22-9-7-14/h2-10,12,24H,11H2,1H3,(H,22,23)(H,25,27)
Definition date:2012-07-06
Last modified:2012-08-17
Identifier:methyl [11-oxo-3-(pyridin-4-ylamino)-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-8-yl]acetate
TC6
TC6
Name:(2E)-Hexenoyl-CoA
Formula:C27 H40 N7 O17 P3 S
SMILES:CCCC=CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P]([O-])(=O)O[P]([O-])(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P]([O-])([O-])=O)n2cnc3c(N)ncnc23
InChi:InChI=1S/C27H44N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h6-7,14-16,20-22,26,37-38H,4-5,8-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/p-4/b7-6+/t16-,20-,21-,22+,26-/m1/s1
Definition date:2011-07-29
Last modified:2012-08-03
Identifier:[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[(E)-hex-2-enoyl]sulfanylethylamino]-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butoxy]-oxidanidyl-phosphoryl]oxy-oxidanidyl-phosphoryl]oxymethyl]-4-oxidanyl-oxolan-3-yl] phosphate
FMR
FMR
Name:FUMARATE
Formula:C4 H2 O4
SMILES:[O-]C(=O)C=CC([O-])=O
InChi:InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/p-2/b2-1+
Definition date:1999-11-17
Last modified:2012-08-01
Identifier:(2E)-but-2-enedioate
0JW
0JW
Name:(2E)-2-[(R)-amino(hydroxy)methyl]-3-(3,4-dihydroxyphenyl)prop-2-enenitrile
Formula:C10 H10 N2 O3
SMILES:N#C/C(=Cc1cc(O)c(O)cc1)C(O)N
InChi:InChI=1S/C10H10N2O3/c11-5-7(10(12)15)3-6-1-2-8(13)9(14)4-6/h1-4,10,13-15H,12H2/b7-3+/t10-/m1/s1
Definition date:2012-01-27
Last modified:2012-07-27
Identifier:(2E)-2-[(R)-amino(hydroxy)methyl]-3-(3,4-dihydroxyphenyl)prop-2-enenitrile
7SP
7SP
Name:(2R)-2-amino-N'-[(E)-(4-hydroxynaphthalen-1-yl)methylidene]-2-phenylethanehydrazide
Formula:C19 H17 N3 O2
SMILES:O=C(NN=Cc2c1ccccc1c(O)cc2)C(c3ccccc3)N
InChi:InChI=1S/C19H17N3O2/c20-18(13-6-2-1-3-7-13)19(24)22-21-12-14-10-11-17(23)16-9-5-4-8-15(14)16/h1-12,18,23H,20H2,(H,22,24)/b21-12+/t18-/m1/s1
Definition date:2011-08-11
Last modified:2012-07-27
Identifier:(2R)-2-amino-N'-[(E)-(4-hydroxynaphthalen-1-yl)methylidene]-2-phenylethanehydrazide
Y0X
Y0X
Name:6,6'-[(3,3'-dimethoxybiphenyl-4,4'-diyl)di(E)diazene-2,1-diyl]bis(4-amino-5-hydroxynaphthalene-1,3-disulfonic acid)
Formula:C34 H28 N6 O16 S4
SMILES:O=S(=O)(O)c6c5ccc(/N=N/c1ccc(cc1OC)c4ccc(/N=N/c3ccc2c(cc(c(c2c3O)N)S(=O)(=O)O)S(=O)(=O)O)c(OC)c4)c(O)c5c(N)c(c6)S(=O)(=O)O
InChi:InChI=1S/C34H28N6O16S4/c1-55-23-11-15(3-7-19(23)37-39-21-9-5-17-25(57(43,44)45)13-27(59(49,50)51)31(35)29(17)33(21)41)16-4-8-20(24(12-16)56-2)38-40-22-10-6-18-26(58(46,47)48)14-28(60(52,53)54)32(36)30(18)34(22)42/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/b39-37+,40-38+
Definition date:2011-10-06
Last modified:2012-07-13
Identifier:6,6'-[(3,3'-dimethoxybiphenyl-4,4'-diyl)di(E)diazene-2,1-diyl]bis(4-amino-5-hydroxynaphthalene-1,3-disulfonic acid)
H5W
H5W
Name:6-{[(3R,4R)-4-{[(3E)-4-(3-fluorophenyl)but-3-en-1-yl]oxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
Formula:C21 H26 F N3 O
SMILES:Fc1cccc(c1)/C=C/CCOC2C(CNC2)Cc3nc(N)cc(c3)C
InChi:InChI=1S/C21H26FN3O/c1-15-9-19(25-21(23)10-15)12-17-13-24-14-20(17)26-8-3-2-5-16-6-4-7-18(22)11-16/h2,4-7,9-11,17,20,24H,3,8,12-14H2,1H3,(H2,23,25)/b5-2+/t17-,20+/m1/s1
Definition date:2011-11-23
Last modified:2012-07-06
Identifier:6-{[(3R,4R)-4-{[(3E)-4-(3-fluorophenyl)but-3-en-1-yl]oxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
RQX
RQX
Name:2-amino-3-methoxy-6-methyl-5-[(2E)-3-methylhex-2-en-1-yl]cyclohexa-2,5-diene-1,4-dione
Formula:C15 H21 N O3
SMILES:O=C1C(=C(C(=O)C(=C1OC)N)C)CC=C(/C)CCC
InChi:InChI=1S/C15H21NO3/c1-5-6-9(2)7-8-11-10(3)13(17)12(16)15(19-4)14(11)18/h7H,5-6,8,16H2,1-4H3/b9-7+
Definition date:2012-04-25
Last modified:2012-07-06
Identifier:2-amino-3-methoxy-6-methyl-5-[(2E)-3-methylhex-2-en-1-yl]cyclohexa-2,5-diene-1,4-dione
WF3
WF3
Name:methyl (2E)-3-methoxy-2-[2-({[6-methyl-3-(trifluoromethyl)quinoxalin-2-yl]oxy}methyl)phenyl]prop-2-enoate
Formula:C22 H19 F3 N2 O4
SMILES:O=C(OC)C(=COC)c1ccccc1COc2nc3ccc(cc3nc2C(F)(F)F)C
InChi:InChI=1S/C22H19F3N2O4/c1-13-8-9-17-18(10-13)26-19(22(23,24)25)20(27-17)31-11-14-6-4-5-7-15(14)16(12-29-2)21(28)30-3/h4-10,12H,11H2,1-3H3/b16-12+
Definition date:2011-08-30
Last modified:2012-06-29
Identifier:methyl (2E)-3-methoxy-2-[2-({[6-methyl-3-(trifluoromethyl)quinoxalin-2-yl]oxy}methyl)phenyl]prop-2-enoate
02I
02I
Name:(6S,7S,8S,10R)-4-amino-8-hydroxy-7,8,9,10-tetrahydro-6H-7,10-epoxyazepino[1,2-e]purin-6-yl dihydrogen phosphate
Formula:C10 H12 N5 O6 P
SMILES:O=P(O)(O)OC3c2nc1c(ncnc1N)n2C4OC3C(O)C4
InChi:InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15-4-1-3(16)6(20-4)7(10(15)14-5)21-22(17,18)19/h2-4,6-7,16H,1H2,(H2,11,12,13)(H2,17,18,19)/t3-,4+,6-,7+/m0/s1
Definition date:2011-07-27
Last modified:2012-06-22
Identifier:(6S,7S,8S,10R)-4-amino-8-hydroxy-7,8,9,10-tetrahydro-6H-7,10-epoxyazepino[1,2-e]purin-6-yl dihydrogen phosphate
Y08
Y08
Name:(E,2R,3R,4S,5R)-N-[[(3S)-1-cyclopropylcarbonylpiperidin-3-yl]methyl]-2-methoxy-8,8-dimethyl-3,4,5-tris(oxidanyl)non-6-enamide
Formula:C22 H38 N2 O6
SMILES:O=C(N1CCCC(CNC(=O)C(OC)C(O)C(O)C(O)/C=C/C(C)(C)C)C1)C2CC2
InChi:InChI=1S/C22H38N2O6/c1-22(2,3)10-9-16(25)17(26)18(27)19(30-4)20(28)23-12-14-6-5-11-24(13-14)21(29)15-7-8-15/h9-10,14-19,25-27H,5-8,11-13H2,1-4H3,(H,23,28)/b10-9+/t14-,16+,17-,18+,19+/m0/s1
Definition date:2010-11-15
Last modified:2012-06-17
Identifier:(2R,3R,4S,5R,6E)-N-{[(3S)-1-(cyclopropylcarbonyl)piperidin-3-yl]methyl}-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide (non-preferred name)
Y10
Y10
Name:(E,2R,3R,4S,5R)-N-(2,3-dihydro-1H-inden-2-yl)-2-methoxy-8,8-dimethyl-3,4,5-tris(oxidanyl)non-6-enamide
Formula:C21 H31 N O5
SMILES:O=C(NC2Cc1ccccc1C2)C(OC)C(O)C(O)C(O)/C=C/C(C)(C)C
InChi:InChI=1S/C21H31NO5/c1-21(2,3)10-9-16(23)17(24)18(25)19(27-4)20(26)22-15-11-13-7-5-6-8-14(13)12-15/h5-10,15-19,23-25H,11-12H2,1-4H3,(H,22,26)/b10-9+/t16-,17+,18-,19-/m1/s1
Definition date:2010-11-15
Last modified:2012-06-17
Identifier:(2R,3R,4S,5R,6E)-N-(2,3-dihydro-1H-inden-2-yl)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide (non-preferred name)
Y16
Y16
Name:(E,2R,3R,4S,5R)-N-(2-azanyl-2-oxidanylidene-ethyl)-2-methoxy-8,8-dimethyl-3,4,5-tris(oxidanyl)non-6-enamide
Formula:C14 H26 N2 O6
SMILES:O=C(NCC(=O)N)C(OC)C(O)C(O)C(O)/C=C/C(C)(C)C
InChi:InChI=1S/C14H26N2O6/c1-14(2,3)6-5-8(17)10(19)11(20)12(22-4)13(21)16-7-9(15)18/h5-6,8,10-12,17,19-20H,7H2,1-4H3,(H2,15,18)(H,16,21)/b6-5+/t8-,10+,11-,12-/m1/s1
Definition date:2010-11-15
Last modified:2012-06-17
Identifier:(2R,3R,4S,5R,6E)-N-(2-amino-2-oxoethyl)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide (non-preferred name)
I30
I30
Name:N'-[(1E)-1-(1H-benzimidazol-2-yl)ethylidene]-5-bromo-2-hydroxybenzohydrazide
Formula:C16 H13 Br N4 O2
SMILES:Brc1cc(c(O)cc1)C(=O)NN=C(c3nc2ccccc2n3)C
InChi:InChI=1S/C16H13BrN4O2/c1-9(15-18-12-4-2-3-5-13(12)19-15)20-21-16(23)11-8-10(17)6-7-14(11)22/h2-8,22H,1H3,(H,18,19)(H,21,23)/b20-9+
Definition date:2011-07-26
Last modified:2012-06-01
Identifier:N'-[(1E)-1-(1H-benzimidazol-2-yl)ethylidene]-5-bromo-2-hydroxybenzohydrazide
VAE
VAE
Name:3-{[(E)-1-carboxy-2-phenylethenyl]oxy}-2-hydroxybenzoic acid
Formula:C16 H12 O6
SMILES:O=C(O)c2cccc(O/C(C(=O)O)=C/c1ccccc1)c2O
InChi:InChI=1S/C16H12O6/c17-14-11(15(18)19)7-4-8-12(14)22-13(16(20)21)9-10-5-2-1-3-6-10/h1-9,17H,(H,18,19)(H,20,21)/b13-9+
Definition date:2011-05-23
Last modified:2012-05-10
Identifier:3-{[(E)-1-carboxy-2-phenylethenyl]oxy}-2-hydroxybenzoic acid
VCE
VCE
Name:3-{[(E)-1-carboxy-2-cyclopropylethenyl]oxy}-2-hydroxybenzoic acid
Formula:C13 H12 O6
SMILES:O=C(O)c2c(O)c(OC(=CC1CC1)C(=O)O)ccc2
InChi:InChI=1S/C13H12O6/c14-11-8(12(15)16)2-1-3-9(11)19-10(13(17)18)6-7-4-5-7/h1-3,6-7,14H,4-5H2,(H,15,16)(H,17,18)/b10-6+
Definition date:2011-05-23
Last modified:2012-05-10
Identifier:3-{[(E)-1-carboxy-2-cyclopropylethenyl]oxy}-2-hydroxybenzoic acid
0JO
0JO
Name:2-{[(E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}prop-2-enoic acid
Formula:C11 H13 N2 O7 P
SMILES:O=P(O)(O)OCc1cnc(c(O)c1/C=N/C(=C)C(=O)O)C
InChi:InChI=1S/C11H13N2O7P/c1-6-10(14)9(4-13-7(2)11(15)16)8(3-12-6)5-20-21(17,18)19/h3-4,14H,2,5H2,1H3,(H,15,16)(H2,17,18,19)/b13-4+
Definition date:2012-01-24
Last modified:2012-04-20
Identifier:2-{[(E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}prop-2-enoic acid
LSC
LSC
Name:(4R,7R,18E)-4,7-dihydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphaheptacos-18-en-1-aminium 4-oxide
Formula:C26 H53 N O7 P
SMILES:O=C(OCC(O)COP(=O)(OCC[N+](C)(C)C)O)CCCCCCC/C=C/CCCCCCCC
InChi:InChI=1S/C26H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h12-13,25,28H,5-11,14-24H2,1-4H3/p+1/b13-12+/t25-/m1/s1
Definition date:2011-10-14
Last modified:2012-04-20
Identifier:(4R,7R,18E)-4,7-dihydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphaheptacos-18-en-1-aminium 4-oxide
33B
33B
Name:3,3'-(E)-diazene-1,2-diylbis{6-[(chloroacetyl)amino]benzenesulfonic acid}
Formula:C16 H14 Cl2 N4 O8 S2
SMILES:ClCC(=O)Nc2ccc(/N=N/c1cc(c(NC(=O)CCl)cc1)S(=O)(=O)O)cc2S(=O)(=O)O
InChi:InChI=1S/C16H14Cl2N4O8S2/c17-7-15(23)19-11-3-1-9(5-13(11)31(25,26)27)21-22-10-2-4-12(20-16(24)8-18)14(6-10)32(28,29)30/h1-6H,7-8H2,(H,19,23)(H,20,24)(H,25,26,27)(H,28,29,30)/b22-21+
Definition date:2012-02-27
Last modified:2012-04-13
Identifier:3,3'-(E)-diazene-1,2-diylbis{6-[(chloroacetyl)amino]benzenesulfonic acid}
SR3
SR3
Name:(2S,3R)-4-(2-amino-2-oxoethoxy)-3-(dihydroxy-lambda~4~-sulfanyl)-3-methyl-4-oxo-2-{[(1E)-3-oxoprop-1-en-1-yl]amino}butanoic acid
Formula:C10 H16 N2 O8 S
SMILES:O=C(O)C(NC=CC=O)C(C(=O)OCC(=O)N)(C)S(O)O
InChi:InChI=1S/C10H16N2O8S/c1-10(21(18)19,9(17)20-5-6(11)14)7(8(15)16)12-3-2-4-13/h2-4,7,12,18-19,21H,5H2,1H3,(H2,11,14)(H,15,16)/b3-2+/t7-,10+/m0/s1
Definition date:2011-05-12
Last modified:2012-03-16
Identifier:(2S,3R)-4-(2-amino-2-oxoethoxy)-3-(dihydroxy-lambda~4~-sulfanyl)-3-methyl-4-oxo-2-{[(1E)-3-oxoprop-1-en-1-yl]amino}butanoic acid (non-preferred name)

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