introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an organic disulfide that results from the formal oxidative dimerisation of N,N-diethyldithiocarbamic acid. A multi-enzyme inhibitor that is used in alcohol aversion therapy and also exhibits anticancer properties. It has a role as an EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor, an angiogenesis inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor, an EC 3.1.1.1 (carboxylesterase) inhibitor, an EC 5.99.1.2 (DNA topoisomerase) inhibitor, a fungicide, an apoptosis inducer, a NF-kappaB inhibitor and an antineoplastic agent.
IUPAC name: diethylcarbamothioylsulfanyl N,N-diethylcarbamodithioate
SMILES: CCN(CC)C(=S)SSC(=S)N(CC)CC
SELFIES: [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=S][S][S][C][=Branch1][C][=S][N][Branch1][Ring1][C][C][C][C]
InChI: InChI=1S/C10H20N2S4/c1-5-11(6-2)9(13)15-16-10(14)12(7-3)8-4/h5-8H2,1-4H3
Topological polar surface area: 121.0
XLogP: 3.9
The molecule is a sialotriaosylceramide consisting of beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc attached to the primary hydroxy function of ceramide(d18:1/20:0). It has a role as a mouse metabolite. It derives from an icosanoic acid.
IUPAC name: (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[(E,2S,3R)-3-hydroxy-2-(icosanoylamino)octadec-4-enoxy]-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](N=C(C)O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@H](O)[C@H]1O)N=C(O)CCCCCCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C@@H1][Branch1][C][O][C@H1][Branch2][#Branch1][Ring2][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Branch1][=C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][Ring2][=Branch2][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][O][Ring2][Ring1][Ring2][C@H1][Ring2][Ring1][=C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][=Branch2][O][N][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C61H112N2O21/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-35-48(71)63-42(43(68)34-32-30-28-26-24-22-17-15-13-11-9-7-5-2)40-79-58-53(75)52(74)55(47(39-66)81-58)82-59-54(76)57(51(73)46(38-65)80-59)84-61(60(77)78)36-44(69)49(62-41(3)67)56(83-61)50(72)45(70)37-64/h32,34,42-47,49-59,64-66,68-70,72-76H,4-31,33,35-40H2,1-3H3,(H,62,67)(H,63,71)(H,77,78)/b34-32+/t42-,43+,44-,45+,46+,47+,49+,50+,51-,52+,53+,54+,55+,56+,57-,58+,59-,61-/m0/s1
Topological polar surface area: 373.0
XLogP: 8.8
The molecule is the anion resulting from the removal of a proton from the carboxylic acid group of 5-dehydro-4-deoxy-D-glucuronic acid. It is a conjugate base of a 5-dehydro-4-deoxy-D-glucuronic acid.
IUPAC name: (4S,5R)-4,5-dihydroxy-2,6-dioxohexanoate
SMILES: O=C[C@H](O)[C@@H](O)CC(=O)C(=O)[O-]
SELFIES: [O][=C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C6H8O6/c7-2-5(10)3(8)1-4(9)6(11)12/h2-3,5,8,10H,1H2,(H,11,12)/p-1/t3-,5-/m0/s1
Topological polar surface area: 115.0
XLogP: -1.5
The molecule is a tricyclic diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is a cyclic terpene ketone, a tricyclic diterpenoid and a member of phenols.
IUPAC name: (1S,4aR,10aS)-4a,6-dihydroxy-1-(hydroxymethyl)-1-methyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
SMILES: CC(C)c1cc2c(cc1O)[C@@]1(O)CCC[C@](C)(CO)[C@@H]1CC2=O
SELFIES: [C][C][Branch1][C][C][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][C@@][Branch1][C][O][C][C][C][C@][Branch1][C][C][Branch1][Ring1][C][O][C@@H1][Ring1][#Branch2][C][C][Ring1][P][=O]
InChI: InChI=1S/C19H26O4/c1-11(2)12-7-13-14(8-15(12)21)19(23)6-4-5-18(3,10-20)17(19)9-16(13)22/h7-8,11,17,20-21,23H,4-6,9-10H2,1-3H3/t17-,18+,19-/m0/s1
Topological polar surface area: 77.8
XLogP: 2.2
The molecule is a monocarboxylic acid anion that is the conjugate base of 2,4,5-trihydroxyphenylacetic acid, obtained by deprotonation of the carboxy group; major microspecies at pH 7.3. It derives from a phenylacetate. It is a conjugate base of a 2,4,5-trihydroxyphenylacetic acid.
IUPAC name: 2-(2,4,5-trihydroxyphenyl)acetate
SMILES: O=C(O)Cc1cc(O)c(O)cc1[O-]
SELFIES: [O][=C][Branch1][C][O][C][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][=C][Ring1][Branch2][O-1]
InChI: InChI=1S/C8H8O5/c9-5-3-7(11)6(10)1-4(5)2-8(12)13/h1,3,9-11H,2H2,(H,12,13)/p-1
Topological polar surface area: 101.0
XLogP: 1.0
The molecule is a branched amino octasaccharide that consists of the linear tetrasaccharide beta-D-Xyl-(1->2)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-GlcNAc in which the Man residue is substituted at positions 3 and 6 by beta-D-GlcNAc-(1->2)-alpha-D-Man groups. It is a glucosamine oligosaccharide, an oligosaccharide derivative and an amino octasaccharide.
IUPAC name: N-[(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4S,5R,6R)-4-[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](N=C(C)O)C(O)O[C@@H]2CO)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N=C(C)O)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N=C(C)O)[C@@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Ring1][#Branch2][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C][Branch1][C][O][O][C@@H1][Ring1][N][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][=Branch2][=N][O][C@@H1][O][C@H1][Branch2][Ring2][=C][C][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][N][=C][Branch1][C][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring2][=N][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][N][=C][Branch1][C][C][O][C@@H1][Ring2][Branch1][N][O][C@@H1][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C@@H1][Ring2][#Branch1][=C][O]
InChI: InChI=1S/C55H92N4O40/c1-13(66)56-25-37(79)42(22(9-64)87-48(25)84)94-51-28(59-16(4)69)38(80)43(23(10-65)92-51)95-55-47(99-52-41(83)29(71)17(70)11-85-52)44(96-54-46(40(82)33(75)21(8-63)91-54)98-50-27(58-15(3)68)36(78)31(73)19(6-61)89-50)34(76)24(93-55)12-86-53-45(39(81)32(74)20(7-62)90-53)97-49-26(57-14(2)67)35(77)30(72)18(5-60)88-49/h17-55,60-65,70-84H,5-12H2,1-4H3,(H,56,66)(H,57,67)(H,58,68)(H,59,69)/t17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29+,30-,31-,32-,33-,34-,35-,36-,37-,38-,39+,40+,41-,42-,43-,44+,45+,46+,47+,48?,49+,50+,51+,52+,53+,54-,55+/m1/s1
Topological polar surface area: 680.0
XLogP: -15.3
The molecule is a cephalosporin carboxylic acid anion that is the conjugate base of deacetylcephalosporin C, arising from deprotonation of both carboxy groups and protonation of the amino group; major species at pH 7.3. It is a conjugate base of a deacetylcephalosporin C.
IUPAC name: (6R,7R)-7-[[(5R)-5-azaniumyl-5-carboxylatopentanoyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILES: N[C@H](CCCC([O-])=N[C@@H]1C(=O)N2C(C(=O)O)=C(CO)CS[C@H]12)C(=O)O
SELFIES: [N][C@H1][Branch2][Ring2][Ring1][C][C][C][C][Branch1][C][O-1][=N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][Ring1][C][O][C][S][C@H1][Ring1][=C][Ring1][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C14H19N3O7S/c15-7(13(21)22)2-1-3-8(19)16-9-11(20)17-10(14(23)24)6(4-18)5-25-12(9)17/h7,9,12,18H,1-5,15H2,(H,16,19)(H,21,22)(H,23,24)/p-1/t7-,9-,12-/m1/s1
Topological polar surface area: 203.0
XLogP: -3.7
The molecule is a 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphate in which the alk-1-enyl and acyl groups are specified as (1Z)-octadecenyl and oleoyl respectively. It derives from an oleic acid. It is a conjugate acid of a 1-[(1Z)-octadecenyl]-2-oleoyl-sn-glycero-3-phosphate(2-).
IUPAC name: [(2R)-1-[(Z)-octadec-1-enoxy]-3-phosphonooxypropan-2-yl] (Z)-octadec-9-enoate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](CO/C=C\CCCCCCCCCCCCCCCC)COP(=O)(O)O
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][Branch1][C][O][/C][=C][\C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C39H75O7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-44-36-38(37-45-47(41,42)43)46-39(40)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,33,35,38H,3-17,19,21-32,34,36-37H2,1-2H3,(H2,41,42,43)/b20-18-,35-33-/t38-/m1/s1
Topological polar surface area: 102.0
XLogP: 14.7
The molecule is a hydroxy monocarboxylic acid anion and a phenylpyruvate. It derives from a propionate. It is a conjugate base of an enol-phenylpyruvic acid.
IUPAC name: 3-hydroxy-3-oxo-1-phenylprop-1-en-2-olate
SMILES: O=C(O)C([O-])=Cc1ccccc1
SELFIES: [O][=C][Branch1][C][O][C][Branch1][C][O-1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-6,10H,(H,11,12)/p-1
Topological polar surface area: 60.4
XLogP: 2.4
The molecule is the L-enantiomer of 2-aminoadipic acid. It has a role as an Escherichia coli metabolite and a human metabolite. It derives from an adipic acid. It is a conjugate acid of a L-2-aminoadipate(1-) and a L-2-aminoadipate(2-). It is an enantiomer of a D-2-aminoadipic acid.
IUPAC name: (2S)-2-aminohexanedioic acid
SMILES: N[C@@H](CCCC(=O)O)C(=O)O
SELFIES: [N][C@@H1][Branch1][=Branch2][C][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m0/s1
Topological polar surface area: 101.0
XLogP: -3.1
The molecule is the mesylate salt of gemifloxacin. It has a role as an antimicrobial agent and a topoisomerase IV inhibitor. It contains a gemifloxacin.
IUPAC name: 7-[(4Z)-3-(aminomethyl)-4-methoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid
SMILES: CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CN.CS(=O)(=O)O
SELFIES: [C][O][/N][=C][\C][N][Branch2][Ring1][P][C][=N][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][N][Ring1][=N][C][C][C][Ring1][Ring1][C][C][Ring2][Ring1][#Branch1][C][N].[C][S][=Branch1][C][=O][=Branch1][C][=O][O]
InChI: InChI=1S/C18H20FN5O4.CH4O3S/c1-28-22-14-8-23(6-9(14)5-20)17-13(19)4-11-15(25)12(18(26)27)7-24(10-2-3-10)16(11)21-17;1-5(2,3)4/h4,7,9-10H,2-3,5-6,8,20H2,1H3,(H,26,27);1H3,(H,2,3,4)/b22-14+;
Topological polar surface area: 184.0
The molecule is an L-tyrosine derivative obtained by trimethylation of the amino function of L-tyrosine. It is a tyrosine betaine and a L-tyrosine derivative. It is an enantiomer of a D-tyrosine betaine.
IUPAC name: (2S)-3-(4-hydroxyphenyl)-2-(trimethylazaniumyl)propanoate
SMILES: C[N+](C)(C)[C@@H](Cc1ccc(O)cc1)C(=O)[O-]
SELFIES: [C][N+1][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C12H17NO3/c1-13(2,3)11(12(15)16)8-9-4-6-10(14)7-5-9/h4-7,11H,8H2,1-3H3,(H-,14,15,16)/t11-/m0/s1
Topological polar surface area: 60.4
XLogP: 2.2
The molecule is a docosanoid anion that is the conjugate base of resolvin T1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion and a docosanoid anion. It is a conjugate base of a resolvin T1.
IUPAC name: (8E,10Z,14E,16Z,18E)-7,13,20-trihydroxydocosa-8,10,14,16,18-pentaenoate
SMILES: CCC(O)/C=C/C=C\C=C\C(O)C/C=C\C=C\C(O)CCCCCC(=O)[O-]
SELFIES: [C][C][C][Branch1][C][O][/C][=C][/C][=C][\C][=C][\C][Branch1][C][O][C][/C][=C][\C][=C][\C][Branch1][C][O][C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C22H34O5/c1-2-19(23)13-7-3-4-8-14-20(24)15-9-5-10-16-21(25)17-11-6-12-18-22(26)27/h3-5,7-10,13-14,16,19-21,23-25H,2,6,11-12,15,17-18H2,1H3,(H,26,27)/p-1/b4-3-,9-5-,13-7+,14-8+,16-10+
Topological polar surface area: 101.0
XLogP: 3.9
The molecule is an epoxy(hydroxy)icosatrienoic acid consisting of (5Z,8Z,11Z)-icosa-5,9,14-trienoic acid having additional (13R)-hydroxy- and (14S,15S)-epoxy groups. It derives from a (5Z,8Z,11Z)-icosatrienoic acid. It is a conjugate acid of a (13R)-hydroxy-(14S,15S)-epoxyicosa-(5Z,8Z,11Z)-trienoate.
IUPAC name: (5Z,8Z,11Z,13R)-13-hydroxy-13-[(2S,3S)-3-pentyloxiran-2-yl]trideca-5,8,11-trienoic acid
SMILES: CCCCC[C@@H]1O[C@H]1[C@H](O)/C=C\C/C=C\C/C=C\CCCC(=O)O
SELFIES: [C][C][C][C][C][C@@H1][O][C@H1][Ring1][Ring1][C@H1][Branch1][C][O][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H32O4/c1-2-3-11-15-18-20(24-18)17(21)14-12-9-7-5-4-6-8-10-13-16-19(22)23/h5-8,12,14,17-18,20-21H,2-4,9-11,13,15-16H2,1H3,(H,22,23)/b7-5-,8-6-,14-12-/t17-,18+,20+/m1/s1
Topological polar surface area: 70.1
XLogP: 4.2
The molecule is a farnesane sesquiterpenoid obtained by hydroxylation of one of the terminal methyl groups of farnesol. It has a role as a mammalian metabolite. It is a farnesane sesquiterpenoid, a glycol and a polyprenol. It derives from a (2-trans,6-trans)-farnesol.
IUPAC name: (2E,6E,10E)-2,6,10-trimethyldodeca-2,6,10-triene-1,12-diol
SMILES: C/C(=C\CC/C(C)=C/CC/C(C)=C/CO)CO
SELFIES: [C][/C][=Branch2][Ring1][C][=C][\C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][O][C][O]
InChI: InChI=1S/C15H26O2/c1-13(7-5-9-15(3)12-17)6-4-8-14(2)10-11-16/h6,9-10,16-17H,4-5,7-8,11-12H2,1-3H3/b13-6+,14-10+,15-9+
Topological polar surface area: 40.5
XLogP: 3.5
The molecule is a 2-monolysocardiolipin(2-) obtained by deprotonation of the phosphate OH groups of trilinoleoyl 2-monolysocardiolipin; major species at pH 7.3. It is a conjugate base of a trilinoleoyl 2-monolysocardiolipin.
IUPAC name: [3-[[(2R)-2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propoxy]-oxidophosphoryl]oxy-2-hydroxypropyl] [(2R)-2-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] phosphate
SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC(O)COP(=O)([O-])OC[C@@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@@H1][Branch2][Ring1][Branch2][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][/C][=C][\C][/C][=C][\C][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][/C][=C][\C][/C][=C][\C][C][C][C][C]
InChI: InChI=1S/C63H112O16P2/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-61(66)73-52-58(64)53-75-80(69,70)76-54-59(65)55-77-81(71,72)78-57-60(79-63(68)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)56-74-62(67)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16-21,25-30,58-60,64-65H,4-15,22-24,31-57H2,1-3H3,(H,69,70)(H,71,72)/p-2/b19-16-,20-17-,21-18-,28-25-,29-26-,30-27-/t58-,59?,60-/m1/s1
Topological polar surface area: 237.0
XLogP: 16.5
The molecule is an indole alkaloid that is (16alpha)-curan substituted by a hydroxy group at position 17. It has a role as an antiplasmodial drug and a metabolite. It is an indole alkaloid, a primary alcohol and an organic heteropentacyclic compound.
IUPAC name: [(1S,9S,10S,11S,12S,17S)-12-ethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-10-yl]methanol
SMILES: CC[C@@H]1CN2CC[C@]34c5ccccc5N[C@H]3[C@@H](CO)[C@H]1C[C@H]24
SELFIES: [C][C][C@@H1][C][N][C][C][C@][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@H1][Ring1][=Branch2][C@@H1][Branch1][Ring1][C][O][C@H1][Ring2][Ring1][C][C][C@H1][Ring2][Ring1][C][Ring1][#C]
InChI: InChI=1S/C19H26N2O/c1-2-12-10-21-8-7-19-15-5-3-4-6-16(15)20-18(19)14(11-22)13(12)9-17(19)21/h3-6,12-14,17-18,20,22H,2,7-11H2,1H3/t12-,13+,14+,17+,18+,19-/m1/s1
Topological polar surface area: 35.5
XLogP: 2.9
The molecule is a dithiocarbamate salt that is the disodium salt of ethylenebis(dithiocarbamic acid). A fungicide, algicide and bactericide used on various crops including on cotton, capsicums, onions and rice crops, it is considered to be a carcinogen, so is not licensed for use within the European Union. Mixing nabam with zinc sulfate affords the fungicide zineb. It has a role as an antifungal agrochemical. It is a dithiocarbamate salt and an organic sodium salt. It contains an ethylenebis(dithiocarbamate).
IUPAC name: disodium;N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate
SMILES: [Na+].[Na+].[S-]C([S-])=NCCN=C(S)S
SELFIES: [Na+1].[Na+1].[S-1][C][Branch1][C][S-1][=N][C][C][N][=C][Branch1][C][S][S]
InChI: InChI=1S/C4H8N2S4.2Na/c7-3(8)5-1-2-6-4(9)10;;/h1-2H2,(H2,5,7,8)(H2,6,9,10);;/q;2*+1/p-2
Topological polar surface area: 90.2
The molecule is a C-nitro compound in which the nitro compound is meta to the amino group and para to the methyl group of o-toluidine. It derives from an o-toluidine.
IUPAC name: 2-methyl-5-nitroaniline
SMILES: Cc1ccc([N+](=O)[O-])cc1N
SELFIES: [C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N]
InChI: InChI=1S/C7H8N2O2/c1-5-2-3-6(9(10)11)4-7(5)8/h2-4H,8H2,1H3
Topological polar surface area: 71.8
XLogP: 1.9
The molecule is a member of the class of hydroxyanthraquinones isolated from the bark of Scutia myrtina. It has been shown to exhibit antiproliferative and antimalarial activities. It has a role as a metabolite, an antineoplastic agent and an antimalarial. It is a dihydroxyanthraquinone, a methyl ester and a ring assembly.
IUPAC name: methyl 7-[2,5-dihydroxy-3-methoxycarbonyl-4-methyl-9-(2-methylbutanoyloxy)-10-oxoanthracen-9-yl]-3,8-dihydroxy-1-methyl-9,10-dioxoanthracene-2-carboxylate
SMILES: CCC(C)C(=O)OC1(c2ccc3c(c2O)C(=O)c2c(cc(O)c(C(=O)OC)c2C)C3=O)c2cccc(O)c2C(=O)c2c1cc(O)c(C(=O)OC)c2C
SELFIES: [C][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch2][Ring2][N][C][=C][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Ring1][C][=C][Branch1][C][O][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][O][C][C][Ring2][Ring1][Ring1][=O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][Ring2][Ring2][Ring1][C][=C][Branch1][C][O][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][O][C]
InChI: InChI=1S/C39H32O13/c1-7-15(2)36(47)52-39(20-9-8-10-23(40)31(20)35(46)27-17(4)29(38(49)51-6)25(42)14-22(27)39)21-12-11-18-30(33(21)44)34(45)26-16(3)28(37(48)50-5)24(41)13-19(26)32(18)43/h8-15,40-42,44H,7H2,1-6H3
Topological polar surface area: 211.0
XLogP: 7.9
The molecule is a pyranone that is a carboxylic ester of cis-4-coumaric acid. It is isolated from the whole plant of Hyptis brevipes and has been found to exhibit cytotoxicity against HT-29 and MCF-7 cancer cells. It has a role as a metabolite and an antineoplastic agent. It is an acetate ester, a member of cyclopropanes, a member of phenols and a member of 2-pyranones. It derives from a cis-4-coumaric acid.
IUPAC name: [1-[(1S,2S)-2-[(S)-acetyloxy-[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]cyclopropyl]-1-oxopropan-2-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate
SMILES: CC(=O)O[C@@H]([C@H]1C[C@@H]1C(=O)C(C)OC(=O)/C=C\c1ccc(O)cc1)[C@H]1CC=CC(=O)O1
SELFIES: [C][C][=Branch1][C][=O][O][C@@H1][Branch2][Ring1][S][C@H1][C][C@@H1][Ring1][Ring1][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=Branch1][C][=O][/C][=C][\C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@H1][C][C][=C][C][=Branch1][C][=O][O][Ring1][#Branch1]
InChI: InChI=1S/C23H24O8/c1-13(29-21(27)11-8-15-6-9-16(25)10-7-15)22(28)17-12-18(17)23(30-14(2)24)19-4-3-5-20(26)31-19/h3,5-11,13,17-19,23,25H,4,12H2,1-2H3/b11-8-/t13?,17-,18-,19+,23-/m0/s1
Topological polar surface area: 116.0
XLogP: 2.8
The molecule is an icosapentaenoate that is the conjugate base of all-cis-5,8,11,14,17-icosapentaenoic acid, arising from deprotonation of the carboxylic acid group. It has a role as a human metabolite. It is a conjugate base of an all-cis-5,8,11,14,17-icosapentaenoic acid.
IUPAC name: (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-]
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/p-1/b4-3-,7-6-,10-9-,13-12-,16-15-
Topological polar surface area: 40.1
XLogP: 6.3
The molecule is an aromatic ketone that is cyclohexa-1,3-dione in which one of the hydrogens at position 2 is substituted by a 4-(methanesulfonyl)-2-nitrobenzoyl group. It has a role as a herbicide, an EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor, a xenobiotic, an environmental contaminant and a carotenoid biosynthesis inhibitor. It is a sulfone, a C-nitro compound, an aromatic ketone and a beta-triketone. It derives from a benzophenone.
IUPAC name: 2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione
SMILES: CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c([N+](=O)[O-])c1
SELFIES: [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][C][C][C][Ring1][#Branch1][=O][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3
Topological polar surface area: 140.0
XLogP: 0.7
The molecule is a C18 straight-chain saturated fatty acid component of many animal and vegetable lipids. As well as in the diet, it is used in hardening soaps, softening plastics and in making cosmetics, candles and plastics. It has a role as a plant metabolite, a human metabolite, a Daphnia magna metabolite and an algal metabolite. It is a long-chain fatty acid, a straight-chain saturated fatty acid and a saturated fatty acid. It is a conjugate acid of an octadecanoate. It derives from a hydride of an octadecane.
IUPAC name: octadecanoic acid
SMILES: CCCCCCCCCCCCCCCCCC(=O)O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)
Topological polar surface area: 37.3
XLogP: 7.4
The molecule is a 1-octadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol in which the 2-acyl group is specified as linoleoyl. It has a role as a mouse metabolite. It is a 1-octadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol and a phosphatidylinositol(18:0/18:2). It derives from a linoleic acid. It is a conjugate acid of a 1-stearoyl-2-linoleoyl-sn-glycero-3-phospho-1D-myo-inositol(1-).
IUPAC name: [(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] octadecanoate
SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][Branch2][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O]
InChI: InChI=1S/C45H83O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,37,40-45,48-52H,3-11,13,15-17,19,21-36H2,1-2H3,(H,53,54)/b14-12-,20-18-/t37-,40?,41-,42+,43-,44-,45?/m1/s1
Topological polar surface area: 210.0
XLogP: 10.8