introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a 2',3'-dideoxyribonucleoside triphosphate oxoanion obtained from 2',3'-dideoxythymidine triphosphate by deprotonation of three of the four free triphosphate OH groups; major species at pH 7.3. It is a conjugate base of a ddTTP.
IUPAC name: [[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
SMILES: Cc1cn([C@H]2CC[C@@H](COP(=O)([O-])OP(=O)(O)OP(=O)([O-])[O-])O2)c(=O)nc1[O-]
SELFIES: [C][C][=C][N][Branch2][Ring2][=Branch1][C@H1][C][C][C@@H1][Branch2][Ring1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][O][Ring2][Ring1][Ring1][C][=Branch1][C][=O][N][=C][Ring2][Ring1][#Branch2][O-1]
InChI: InChI=1S/C10H17N2O13P3/c1-6-4-12(10(14)11-9(6)13)8-3-2-7(23-8)5-22-27(18,19)25-28(20,21)24-26(15,16)17/h4,7-8H,2-3,5H2,1H3,(H,18,19)(H,20,21)(H,11,13,14)(H2,15,16,17)/p-4/t7-,8+/m0/s1
Topological polar surface area: 230.0
XLogP: -5.3
The molecule is a monocarboxylic acid anion that is the conjugate base of 9-(octadecanoyloxy)octadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 9-(octadecanoyloxy)octadecanoic acid.
IUPAC name: 9-octadecanoyloxyoctadecanoate
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCC)CCCCCCCC(=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][Branch1][#Branch2][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/C36H70O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-25-29-33-36(39)40-34(30-26-22-19-10-8-6-4-2)31-27-23-21-24-28-32-35(37)38/h34H,3-33H2,1-2H3,(H,37,38)/p-1
Topological polar surface area: 66.4
XLogP: 15.9
The molecule is a cyanine dye and an organic potassium salt. It has a role as a fluorochrome. It contains a NIR-3(2-).
IUPAC name: dipotassium;(2Z)-2-[(2E,4E,6E)-7-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate
SMILES: CC1(C)C(=CC=CC=CC=CC2=[N+](CCCCS(=O)(=O)[O-])c3ccc(C(=O)[O-])cc3C2(C)C)N(CCCCS(=O)(=O)O)c2ccc(S(=O)(=O)[O-])cc21.[K+].[K+]
SELFIES: [C][C][Branch1][C][C][C][=Branch2][Ring2][#C][=C][C][=C][C][=C][C][=C][C][=N+1][Branch1][=N][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][Ring2][Ring1][Ring2][Branch1][C][C][C][N][Branch1][=N][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][Ring2][Branch1][Ring1].[K+1].[K+1]
InChI: InChI=1S/C36H44N2O11S3.2K/c1-35(2)28-24-26(34(39)40)16-18-30(28)37(20-10-12-22-50(41,42)43)32(35)14-8-6-5-7-9-15-33-36(3,4)29-25-27(52(47,48)49)17-19-31(29)38(33)21-11-13-23-51(44,45)46;;/h5-9,14-19,24-25H,10-13,20-23H2,1-4H3,(H3-,39,40,41,42,43,44,45,46,47,48,49);;/q;2*+1/p-2
Topological polar surface area: 240.0
The molecule is a glycosyloxyflavone that is myricetin 3-O-[beta-D-glucosyl-(1->2)-alpha-L-rhamnoside] in which the terminal glucose residue has been esterified at position 6 by formal condensation with 4-coumaric acid. Identified in Fig. S21 of PMID:29967287. It is a pentahydroxyflavone, a cinnamate ester, a disaccharide derivative and a glycosyloxyflavone. It derives from a myricetin and a trans-4-coumaric acid. It is a conjugate acid of a myricetin 3-O-[(6-O-trans-4-coumaroyl-beta-D-glucosyl)-(1->2)-alpha-L-rhamnoside](2-).
IUPAC name: [(2R,3S,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILES: C[C@@H]1O[C@@H](Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Ring2][N][O][C][=C][Branch2][Ring1][C][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][Ring2][Ring1][Branch1][=O][C@H1][Branch2][Ring2][Branch2][O][C@@H1][O][C@H1][Branch2][Ring1][Ring2][C][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][O][C@H1][Branch1][C][O][C@H1][Ring2][Branch1][Branch1][O]
InChI: InChI=1S/C36H36O19/c1-13-25(43)30(48)34(55-35-31(49)29(47)27(45)22(53-35)12-50-23(42)7-4-14-2-5-16(37)6-3-14)36(51-13)54-33-28(46)24-18(39)10-17(38)11-21(24)52-32(33)15-8-19(40)26(44)20(41)9-15/h2-11,13,22,25,27,29-31,34-41,43-45,47-49H,12H2,1H3/b7-4+/t13-,22+,25-,27+,29-,30+,31+,34+,35-,36-/m0/s1
Topological polar surface area: 312.0
XLogP: 0.7
The molecule is the conjugate base of (Z)-3-aminoacrylic acid - major species at pH 7.3. It is a conjugate base of a (Z)-3-aminoacrylic acid.
IUPAC name: (Z)-3-aminoprop-2-enoate
SMILES: N/C=C\C(=O)[O-]
SELFIES: [N][/C][=C][\C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C3H5NO2/c4-2-1-3(5)6/h1-2H,4H2,(H,5,6)/p-1/b2-1-
Topological polar surface area: 66.2
XLogP: 0.5
The molecule is a linear oligosaccharide phosphate comprising an N-acetyl-alpha-D-glucosamine residue,an L-glycero-alpha-D-manno-heptose residue phosphoethanolamine-substituted on O-3, another L-glycero-alpha-D-manno-heptose residue and a 3-deoxy-D-manno-oct-2-ulosonic acid (2-keto-3-deoxy-D-mannooctanoic acid, Kdo) in a (1->2), (1->3), (1->5) sequence. Corresponds to the icsb mutant of the core oligosaccharide of Neisseria meningitidis. It is an oligosaccharide phosphate and an amino tetrasaccharide.
IUPAC name: (4R,5R,6R)-5-[(2R,3S,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[2-aminoethoxy(hydroxy)phosphoryl]oxy-6-[(1S)-1,2-dihydroxyethyl]-5-hydroxyoxan-2-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-3,5-dihydroxyoxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-2,4-dihydroxyoxane-2-carboxylic acid
SMILES: CC(O)=N[C@H]1[C@@H](O[C@@H]2[C@@H](O[C@@H]3[C@H](O)[C@@H](O[C@H]4[C@@H]([C@H](O)CO)OC(O)(C(=O)O)C[C@H]4O)O[C@H]([C@@H](O)CO)[C@H]3O)O[C@H]([C@@H](O)CO)[C@@H](O)[C@@H]2OP(=O)(O)OCCN)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@@H1][Branch2][#Branch1][#Branch2][O][C@@H1][C@@H1][Branch2][Branch1][=Branch1][O][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch2][Ring1][=N][O][C@H1][C@@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][O][C][Branch1][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Ring1][=C][O][O][C@H1][Branch1][#Branch1][C@@H1][Branch1][C][O][C][O][C@H1][Ring2][Ring1][O][O][O][C@H1][Branch1][#Branch1][C@@H1][Branch1][C][O][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Branch1][#Branch2][O]
InChI: InChI=1S/C32H57N2O28P/c1-9(39)34-15-17(45)16(44)14(8-38)55-28(15)60-27-26(62-63(52,53)54-3-2-33)19(47)22(12(42)6-36)57-30(27)59-25-18(46)21(11(41)5-35)56-29(20(25)48)58-23-10(40)4-32(51,31(49)50)61-24(23)13(43)7-37/h10-30,35-38,40-48,51H,2-8,33H2,1H3,(H,34,39)(H,49,50)(H,52,53)/t10-,11+,12+,13-,14-,15-,16-,17-,18-,19-,20+,21-,22-,23-,24-,25+,26+,27+,28-,29-,30-,32?/m1/s1
Topological polar surface area: 496.0
XLogP: -13.2
The molecule is a methyl lactate that has R configuration. It derives from a (R)-lactic acid. It is an enantiomer of a methyl (S)-lactate.
IUPAC name: methyl (2R)-2-hydroxypropanoate
SMILES: COC(=O)[C@@H](C)O
SELFIES: [C][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][O]
InChI: InChI=1S/C4H8O3/c1-3(5)4(6)7-2/h3,5H,1-2H3/t3-/m1/s1
Topological polar surface area: 46.5
XLogP: -0.1
The molecule is a member of the class of benzaldehydes carrying 2-(diethylamino)ethoxy and allyl substituents at positions 2 and 3 respectively. It is a member of benzaldehydes, a tertiary amino compound, an aromatic ether and an olefinic compound.
IUPAC name: 2-[2-(diethylamino)ethoxy]-3-prop-2-enylbenzaldehyde
SMILES: C=CCc1cccc(C=O)c1OCCN(CC)CC
SELFIES: [C][=C][C][C][=C][C][=C][C][Branch1][Ring1][C][=O][=C][Ring1][Branch2][O][C][C][N][Branch1][Ring1][C][C][C][C]
InChI: InChI=1S/C16H23NO2/c1-4-8-14-9-7-10-15(13-18)16(14)19-12-11-17(5-2)6-3/h4,7,9-10,13H,1,5-6,8,11-12H2,2-3H3
Topological polar surface area: 29.5
XLogP: 3.2
The molecule is a 3beta-sterol that is methyl-5alpha-ergosta-8,14,24(28)-trien-3beta-ol carrying an additional 4alpha-methyl substituent. It has a role as a mouse metabolite. It is a 3beta-sterol and a Delta(14) steroid. It derives from a hydride of a 5alpha-ergostane.
IUPAC name: (3S,4S,5S,10S,13R,17R)-4,10,13-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILES: C=C(CC[C@@H](C)[C@H]1CC=C2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@@H]1CC3)C(C)C
SELFIES: [C][=C][Branch2][Ring2][N][C][C][C@@H1][Branch1][C][C][C@H1][C][C][=C][C][=C][Branch1][=Branch2][C][C][C@@][Ring1][=Branch1][Ring1][=Branch2][C][C@@][Branch1][C][C][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@@H1][Ring1][=Branch2][C][C][Ring1][P][C][Branch1][C][C][C]
InChI: InChI=1S/C29H46O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h13,18,20-21,23-24,27,30H,3,8-12,14-17H2,1-2,4-7H3/t20-,21+,23-,24+,27+,28-,29+/m1/s1
Topological polar surface area: 20.2
XLogP: 7.9
The molecule is a 2',3'-cyclic nucleotide(1-) which is obtained from 2',3'-cyclic UMP by removal of a proton from the cyclic phosphate group. It has a role as a human metabolite. It is a conjugate base of a 2',3'-cyclic UMP.
IUPAC name: 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-oxido-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]pyrimidine-2,4-dione
SMILES: O=c1nc([O-])ccn1[C@@H]1O[C@H](CO)[C@H]2OP(=O)(O)O[C@H]21
SELFIES: [O][=C][N][=C][Branch1][C][O-1][C][=C][N][Ring1][#Branch1][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Ring1][#Branch1][Ring1][N]
InChI: InChI=1S/C9H11N2O8P/c12-3-4-6-7(19-20(15,16)18-6)8(17-4)11-2-1-5(13)10-9(11)14/h1-2,4,6-8,12H,3H2,(H,15,16)(H,10,13,14)/p-1/t4-,6-,7-,8-/m1/s1
Topological polar surface area: 138.0
XLogP: -3.0
The molecule is a carbotricyclic compound obtained from the pathogenic fungi Aspergillus fumigatus and Neosartorya fischeri following activation of their polycyclic polyketide prenyltransferase (pcPTase)-containing silent clusters. It exhibits T-cell antiproliferative activity with an IC50 of 3 muM, suggesting a possible physiological role as an immunosuppressive agent. It has a role as an immunosuppressive agent and a fungal metabolite. It is a member of anthracenes, a tertiary alcohol, a cyclic ketone, an acetate ester, a member of phenols, a carbotricyclic compound and a polyketide. It contains a prenyl group.
IUPAC name: [(2S,3R)-3,6,8,9-tetrahydroxy-3-[(Z)-2-hydroxy-4-oxopent-2-enyl]-10-(3-methylbut-2-enyl)-1-oxo-2,4-dihydroanthracen-2-yl] acetate
SMILES: CC(=O)/C=C(\O)C[C@]1(O)Cc2c(c(O)c3c(O)cc(O)cc3c2CC=C(C)C)C(=O)[C@H]1OC(C)=O
SELFIES: [C][C][=Branch1][C][=O][/C][=C][Branch1][C][\O][C][C@][Branch1][C][O][C][C][=C][Branch2][Ring1][=N][C][Branch1][C][O][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][C][Ring1][Branch2][=C][Ring1][=N][C][C][=C][Branch1][C][C][C][C][=Branch1][C][=O][C@H1][Ring2][Ring1][Branch2][O][C][Branch1][C][C][=O]
InChI: InChI=1S/C26H28O9/c1-12(2)5-6-17-18-8-15(29)9-20(31)21(18)23(32)22-19(17)11-26(34,10-16(30)7-13(3)27)25(24(22)33)35-14(4)28/h5,7-9,25,29-32,34H,6,10-11H2,1-4H3/b16-7-/t25-,26+/m1/s1
Topological polar surface area: 162.0
XLogP: 4.0
The molecule is an S-hydrocarbyl-L-cysteine that is L-cysteine in which the hydrogen attached to the sulphur is replaced by a prop-2-enyl group. It commonly occurs in garlic and has been found to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a tautomer of a S-allylcysteine zwitterion.
IUPAC name: (2R)-2-amino-3-prop-2-enylsulfanylpropanoic acid
SMILES: C=CCSC[C@H](N)C(=O)O
SELFIES: [C][=C][C][S][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H11NO2S/c1-2-3-10-4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-/m0/s1
Topological polar surface area: 88.6
XLogP: -2.1
The molecule is a triazene derivative that is triazene in which each of the terminal nitrogens is substituted by a 4-carbamimidoylphenyl group. It has a role as an antiparasitic agent and a trypanocidal drug. It is a triazene derivative and a carboxamidine. It is a conjugate base of a diminazene(2+).
IUPAC name: 4-[2-(4-carbamimidoylphenyl)iminohydrazinyl]benzenecarboximidamide
SMILES: N=C(N)c1ccc(N=NNc2ccc(C(=N)N)cc2)cc1
SELFIES: [N][=C][Branch1][C][N][C][=C][C][=C][Branch2][Ring1][Ring1][N][=N][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=N][N][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][C]
InChI: InChI=1S/C14H15N7/c15-13(16)9-1-5-11(6-2-9)19-21-20-12-7-3-10(4-8-12)14(17)18/h1-8H,(H3,15,16)(H3,17,18)(H,19,20)
Topological polar surface area: 137.0
XLogP: 1.9
The molecule is a hydroxycalciol that consists of vitamin D3 (calciol) carrying additional hydroxy groups at positions 20 (with S-configuration), 23 and 24. It has a role as a human metabolite and a rat metabolite. It is a hydroxycalciol, a member of D3 vitamins and a tetrol.
IUPAC name: (2S)-2-[(1S,3aS,4E,7aS)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-6-methylheptane-2,4,5-triol
SMILES: C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@@](C)(O)CC(O)C(O)C(C)C
SELFIES: [C][=C][C][C][C@H1][Branch1][C][O][C][/C][Ring1][#Branch1][=C][/C][=C][\C][C][C][C@@][Branch1][C][C][C@H1][Ring1][#Branch1][C][C][C@@H1][Ring1][=Branch1][C@@][Branch1][C][C][Branch1][C][O][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][C][C]
InChI: InChI=1S/C27H44O4/c1-17(2)25(30)23(29)16-27(5,31)24-13-12-22-19(7-6-14-26(22,24)4)9-10-20-15-21(28)11-8-18(20)3/h9-10,17,21-25,28-31H,3,6-8,11-16H2,1-2,4-5H3/b19-9+,20-10-/t21-,22-,23?,24-,25?,26-,27-/m0/s1
Topological polar surface area: 80.9
XLogP: 4.0
The molecule is an N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate(2-) in which the anomeric centre connected to the diphosphate group has alpha-configuration. It is a conjugate base of a N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate.
IUPAC name: [(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] [oxido-[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl] phosphate
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\COP(=O)(O)OP(=O)(O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-]
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][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-1][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch2][N][=C][Branch1][C][C][O-1]
InChI: InChI=1S/C71H118N2O17P2/c1-49(2)25-15-26-50(3)27-16-28-51(4)29-17-30-52(5)31-18-32-53(6)33-19-34-54(7)35-20-36-55(8)37-21-38-56(9)39-22-40-57(10)41-23-42-58(11)43-24-44-59(12)45-46-85-91(81,82)90-92(83,84)89-71-65(73-61(14)77)68(80)69(63(48-75)87-71)88-70-64(72-60(13)76)67(79)66(78)62(47-74)86-70/h25,27,29,31,33,35,37,39,41,43,45,62-71,74-75,78-80H,15-24,26,28,30,32,34,36,38,40,42,44,46-48H2,1-14H3,(H,72,76)(H,73,77)(H,81,82)(H,83,84)/p-2/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-/t62-,63-,64+,65-,66-,67-,68-,69-,70+,71-/m1/s1
Topological polar surface area: 295.0
XLogP: 13.5
The molecule is an aminoalkylindole that is indole carrying a methylaminomethyl substituent at postion 3. It has a role as a plant metabolite. It is an aminoalkylindole, a secondary amino compound and an indole alkaloid.
IUPAC name: 1-(1H-indol-3-yl)-N-methylmethanamine
SMILES: CNCc1c[nH]c2ccccc12
SELFIES: [C][N][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]
InChI: InChI=1S/C10H12N2/c1-11-6-8-7-12-10-5-3-2-4-9(8)10/h2-5,7,11-12H,6H2,1H3
Topological polar surface area: 27.8
XLogP: 1.3
The molecule is the furanose form of 2-deoxy-D-ribose 5-phosphate. It derives from a D-ribose. It is a conjugate acid of a 2-deoxy-D-ribofuranose 5-phosphate(2-).
IUPAC name: [(2R,3S)-3,5-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILES: O=P(O)(O)OC[C@H]1OC(O)C[C@@H]1O
SELFIES: [O][=P][Branch1][C][O][Branch1][C][O][O][C][C@H1][O][C][Branch1][C][O][C][C@@H1][Ring1][=Branch1][O]
InChI: InChI=1S/C5H11O7P/c6-3-1-5(7)12-4(3)2-11-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/t3-,4+,5?/m0/s1
Topological polar surface area: 116.0
XLogP: -2.6
The molecule is a secoiridoid glycoside that is [(2R,3R,4S)-2-hydroxy-5-(methoxycarbonyl)-3-vinyl-3,4-dihydro-2H-pyran-4-yl]acetic acid in which the anometric hydroxy group has been converted to the corresponding beta-D-glucoside. It has been isolated from several plant species and exhibits antioxidant and anti-allergic properties. It has a role as a plant metabolite, an antioxidant and an anti-allergic agent. It is a methyl ester, a member of pyrans, an enoate ester, a beta-D-glucoside, a monosaccharide derivative, a dicarboxylic acid monoester and a secoiridoid glycoside.
IUPAC name: 2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]acetic acid
SMILES: C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)O
SELFIES: [C][=C][C@H1][C@H1][Branch2][Ring1][Branch1][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][O][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C@H1][Ring2][Ring1][=Branch1][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C17H24O11/c1-3-7-8(4-11(19)20)9(15(24)25-2)6-26-16(7)28-17-14(23)13(22)12(21)10(5-18)27-17/h3,6-8,10,12-14,16-18,21-23H,1,4-5H2,2H3,(H,19,20)/t7-,8+,10-,12-,13+,14-,16+,17+/m1/s1
Topological polar surface area: 172.0
XLogP: -1.6
The molecule is a hydrate that is the dihydrate of amiloride hydrochloride. It has a role as a diuretic and a sodium channel blocker. It contains an amiloride hydrochloride.
IUPAC name: 3,5-diamino-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;dihydrate;hydrochloride
SMILES: Cl.N=C(N)N=C(O)c1nc(Cl)c(N)nc1N.O.O
SELFIES: [Cl].[N][=C][Branch1][C][N][N][=C][Branch1][C][O][C][=N][C][Branch1][C][Cl][=C][Branch1][C][N][N][=C][Ring1][Branch2][N].[O].[O]
InChI: InChI=1S/C6H8ClN7O.ClH.2H2O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11;;;/h(H4,8,9,13)(H4,10,11,14,15);1H;2*1H2
Topological polar surface area: 161.0
The molecule is a HETE that is icosa-5,8,10,14-tetraenoic acid substituted by a hydroxy group at position 12. It is a metabolite of arachidonic acid. It has a role as a human metabolite. It derives from an icosa-5,8,10,14-tetraenoic acid.
IUPAC name: (5E,8E,10E,14E)-12-hydroxyicosa-5,8,10,14-tetraenoic acid
SMILES: CCCCC/C=C/CC(O)/C=C/C=C/C/C=C/CCCC(=O)O
SELFIES: [C][C][C][C][C][/C][=C][/C][C][Branch1][C][O][/C][=C][/C][=C][/C][/C][=C][/C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7+,11-8+,13-10+,17-14+
Topological polar surface area: 57.5
XLogP: 5.2
The molecule is a member of the class of cyclopropenes that is cyclopropene in which the hydrogen at position 1 has been replaced by a methyl group. A gas at room temperture and pressure, it is a (synthetic) ethylene perception inhibitor and is used to prolong the life of cut and potted flowers, other ornamental plants, and fruit. It has a role as a plant growth regulator and an agrochemical. It is a member of cyclopropenes and a cycloalkene.
IUPAC name: 1-methylcyclopropene
SMILES: CC1=CC1
SELFIES: [C][C][=C][C][Ring1][Ring1]
InChI: InChI=1S/C4H6/c1-4-2-3-4/h2H,3H2,1H3
Topological polar surface area: 0.0
XLogP: 1.0
The molecule is an inorganic radical anion, a phosphorus oxoanion and a divalent inorganic anion. It is a conjugate base of a (dioxido)hydroxidodioxidophosphate(.1-).
SMILES: [O]OP(=O)([O-])[O-]
SELFIES: [OH0][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/H2O5P/c1-5-6(2,3)4/h(H2,2,3,4)/p-2
Topological polar surface area: 73.4
XLogP: -2.2
The molecule is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a tetradecanoyl group attached to the nitrogen. It derives from an alpha-D-galactose and a tetradecanoic acid.
IUPAC name: N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]tetradecanamide
SMILES: CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)N=C(O)CCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][=Branch1][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][N][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C38H75NO9/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-31(41)34(43)30(29-47-38-37(46)36(45)35(44)32(28-40)48-38)39-33(42)27-25-23-21-19-16-14-12-10-8-6-4-2/h30-32,34-38,40-41,43-46H,3-29H2,1-2H3,(H,39,42)/t30-,31+,32+,34-,35-,36-,37+,38-/m0/s1
Topological polar surface area: 169.0
XLogP: 9.5
The molecule is a fatty acid ester that is egonol oleate in which the methoxy group at position 7 is replaced by a hydrogen. Isolated from the fruits of Styrax agrestis, it exhibits inhibitory activity against acetylcholinesterase. It has a role as a plant metabolite and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is a member of 1-benzofurans, a member of benzodioxoles and a fatty acid ester. It derives from an egonol oleate. It derives from a hydride of a 1-benzofuran.
IUPAC name: 3-[2-(1,3-benzodioxol-5-yl)-1-benzofuran-5-yl]propyl (Z)-octadec-9-enoate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OCCCc1ccc2oc(-c3ccc4c(c3)OCO4)cc2c1
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][C][C][=C][C][=C][O][C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=C][C][Ring1][=C][=C][Ring2][Ring1][C]
InChI: InChI=1S/C36H48O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-36(37)38-24-17-18-29-20-22-32-31(25-29)27-34(41-32)30-21-23-33-35(26-30)40-28-39-33/h9-10,20-23,25-27H,2-8,11-19,24,28H2,1H3/b10-9-
Topological polar surface area: 57.9
XLogP: 11.8
The molecule is a member of the class of pyrimidone, which is (as the monohydrate of its sodium salt) in combination with ombitasvir, paritaprevir and ritonavir (under the trade name Viekira Pak) for treatment of chronic hepatitis C virus genotype 1 infection as well as cirrhosis of the liver. It has a role as an antiviral drug and a nonnucleoside hepatitis C virus polymerase inhibitor. It is a member of naphthalenes, a sulfonamide, an aromatic ether and a pyrimidone. It derives from a uracil.
IUPAC name: N-[6-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl]methanesulfonamide
SMILES: COc1c(-c2ccc3cc(NS(C)(=O)=O)ccc3c2)cc(-n2ccc(O)nc2=O)cc1C(C)(C)C
SELFIES: [C][O][C][=C][Branch2][Ring1][#Branch2][C][=C][C][=C][C][=C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][C][Ring1][O][=C][Ring1][#C][C][=C][Branch1][=N][N][C][=C][C][Branch1][C][O][=N][C][Ring1][#Branch1][=O][C][=C][Ring2][Ring1][=N][C][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C26H27N3O5S/c1-26(2,3)22-15-20(29-11-10-23(30)27-25(29)31)14-21(24(22)34-4)18-7-6-17-13-19(28-35(5,32)33)9-8-16(17)12-18/h6-15,28H,1-5H3,(H,27,30,31)
Topological polar surface area: 113.0
XLogP: 4.3