introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an N-acyl-L-arginine that is L-arginine in which one of the hydrogens attached to the alpha-amino group has been replaced by a benzoyl group. It is a N-acyl-L-arginine and a member of benzamides. It derives from a benzoic acid. It is an enantiomer of a N-benzoyl-D-arginine.
IUPAC name: (2S)-2-benzamido-5-(diaminomethylideneamino)pentanoic acid
SMILES: N=C(N)NCCC[C@H](N=C(O)c1ccccc1)C(=O)O
SELFIES: [N][=C][Branch1][C][N][N][C][C][C][C@H1][Branch1][=C][N][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C13H18N4O3/c14-13(15)16-8-4-7-10(12(19)20)17-11(18)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,17,18)(H,19,20)(H4,14,15,16)/t10-/m0/s1
Topological polar surface area: 131.0
XLogP: 0.0
The molecule is a member of the class of benzyl alcohols that is benzyl alcohol substituted at the para-position by a nitro group. It has a role as a xenobiotic metabolite. It is a member of benzyl alcohols and a C-nitro compound.
IUPAC name: (4-nitrophenyl)methanol
SMILES: O=[N+]([O-])c1ccc(CO)cc1
SELFIES: [O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][Ring1][C][O][C][=C][Ring1][Branch2]
InChI: InChI=1S/C7H7NO3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4,9H,5H2
Topological polar surface area: 66.0
XLogP: 1.3
The molecule is a sesquiterpene alkaloid that is isolated from Tripterygium hypoglaucum and Tripterygium wilfordii. It has a role as a plant metabolite. It is an acetate ester, a dihydroagarofuran sesquiterpenoid, a macrolide, a pyridine alkaloid, a sesquiterpene alkaloid and a benzoate ester.
IUPAC name: [(1S,3R,17S,18R,19R,20R,21S,22R,23R,24R,25S)-19,21,22,24-tetraacetyloxy-20-(acetyloxymethyl)-14,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-18-yl] benzoate
SMILES: CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cnccc1C(C)C(C)(O)C(=O)O[C@@H]([C@H](OC(=O)c1ccccc1)[C@@H]2OC(C)=O)[C@]4(C)O
SELFIES: [C][C][=Branch1][C][=O][O][C][C@][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@][Ring2][Ring1][C][O][C@@][Ring1][=Branch2][Branch1][C][C][C][O][C][=Branch1][C][=O][C][=C][N][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][O][C][=Branch1][C][=O][O][C@@H1][Branch2][Ring1][O][C@H1][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring2][Branch1][Ring1][O][C][Branch1][C][C][=O][C@][Ring2][Ring2][#Branch1][Branch1][C][C][O]
InChI: InChI=1S/C43H49NO19/c1-20-27-15-16-44-17-28(27)37(51)56-18-39(7)29-30(57-22(3)46)34(59-24(5)48)42(19-55-21(2)45)35(60-25(6)49)31(61-36(50)26-13-11-10-12-14-26)33(62-38(52)40(20,8)53)41(9,54)43(42,63-39)32(29)58-23(4)47/h10-17,20,29-35,53-54H,18-19H2,1-9H3/t20?,29-,30-,31+,32-,33+,34-,35+,39+,40?,41+,42-,43+/m1/s1
Topological polar surface area: 273.0
XLogP: 1.2
The molecule is a monocarboxylic acid amide. It has a role as an antiemetic, a sedative, a H1-receptor antagonist, a muscarinic antagonist and an antipsychotic agent.
IUPAC name: [3-(diethylcarbamoyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] acetate
SMILES: CCN(CC)C(=O)C1CN2CCc3cc(OC)c(OC)cc3C2CC1OC(C)=O
SELFIES: [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][N][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C][Ring1][=C][C][C][Ring2][Ring1][C][O][C][Branch1][C][C][=O]
InChI: InChI=1S/C22H32N2O5/c1-6-23(7-2)22(26)17-13-24-9-8-15-10-20(27-4)21(28-5)11-16(15)18(24)12-19(17)29-14(3)25/h10-11,17-19H,6-9,12-13H2,1-5H3
Topological polar surface area: 68.3
XLogP: 2.1
The molecule is an organic cation that is the conjugate acid of (S,S)-asenapine, obtained by protonation of the tertiary amino group. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (S,S)-asenapine. It is an enantiomer of a (R,R)-asenapine(1+).
IUPAC name: (2S,6S)-9-chloro-4-methyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene
SMILES: C[NH+]1C[C@@H]2c3ccccc3Oc3ccc(Cl)cc3[C@H]2C1
SELFIES: [C][NH1+1][C][C@@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C@H1][Ring1][S][C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C17H16ClNO/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19/h2-8,14-15H,9-10H2,1H3/p+1/t14-,15-/m1/s1
Topological polar surface area: 13.7
XLogP: 3.8
The molecule is a 3-oxo Delta(4)-steroid that is estr-4-en-3-one substituted by a beta-hydroxy group at position 17. It has a role as a human metabolite. It is a 17beta-hydroxy steroid, a 3-oxo-Delta(4) steroid and an anabolic androgenic steroid. It derives from a hydride of an estrane.
IUPAC name: (8R,9S,10R,13S,14S,17S)-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CC[C@@H]2O
SELFIES: [C][C@][C][C][C@H1][C@@H1][Branch1][S][C][C][C][=C][C][=Branch1][C][=O][C][C][C@@H1][Ring1][#Branch1][Ring1][O][C@@H1][Ring1][#C][C][C][C@@H1][Ring2][Ring1][C][O]
InChI: InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1
Topological polar surface area: 37.3
XLogP: 2.6
The molecule is a fenchane monoterpenoid that is 3,5,5-trimethylcyclohex-2-en-1-one substituted by a hydroxy and a (1E)-3-hydroxybut-1-en-1-yl group at position 4. It has a role as a plant metabolite.
IUPAC name: 4-hydroxy-4-[(E)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one
SMILES: CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)O
SELFIES: [C][C][=C][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2][Branch1][C][O][/C][=C][/C][Branch1][C][C][O]
InChI: InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+
Topological polar surface area: 57.5
XLogP: 0.5
The molecule is a phthalate ester that is the dipentyl ester of benzene-1,2-dicarboxylic acid. It has a role as a plasticiser. It is a phthalate ester and a diester. It derives from a pentan-1-ol.
IUPAC name: dipentyl benzene-1,2-dicarboxylate
SMILES: CCCCCOC(=O)c1ccccc1C(=O)OCCCCC
SELFIES: [C][C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C][C][C]
InChI: InChI=1S/C18H26O4/c1-3-5-9-13-21-17(19)15-11-7-8-12-16(15)18(20)22-14-10-6-4-2/h7-8,11-12H,3-6,9-10,13-14H2,1-2H3
Topological polar surface area: 52.6
XLogP: 5.8
The molecule is a tertiary amino compound and a stilbenoid. It has a role as an estrogen receptor antagonist, a bone density conservation agent, an estrogen receptor modulator, an estrogen antagonist, an angiogenesis inhibitor, an EC 2.7.11.13 (protein kinase C) inhibitor, an EC 1.2.3.1 (aldehyde oxidase) inhibitor and an antineoplastic agent. It derives from a hydride of a stilbene.
IUPAC name: 2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
SMILES: CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
SELFIES: [C][C][/C][=Branch2][Ring1][=C][=C][Branch1][=Branch2][\C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch2][O][C][C][N][Branch1][C][C][C][C][=C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25-
Topological polar surface area: 12.5
XLogP: 7.1
The molecule is an apo carotenoid triterpenoid that is 4,4'-diapolycopene in which one of the terminal methyl groups has been replaced by a formyl group. It has a role as a bacterial metabolite. It is an enal and an apo carotenoid triterpenoid. It derives from a hydride of a 4,4'-diapolycopene.
IUPAC name: (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaenal
SMILES: CC(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\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][=C][Branch1][C][C][/C][=C][/C][=C][Branch1][C][C][/C][=C][/C][=C][Branch1][C][\C][C][=O]
InChI: InChI=1S/C30H38O/c1-25(2)14-10-17-28(5)20-11-18-26(3)15-8-9-16-27(4)19-12-21-29(6)22-13-23-30(7)24-31/h8-24H,1-7H3/b9-8+,17-10+,18-11+,19-12+,22-13+,26-15+,27-16+,28-20+,29-21+,30-23+
Topological polar surface area: 17.1
XLogP: 10.5
The molecule is an organic heterotetracyclic compound that is 1,6-dihydrobenzo[h]imidazo[4,5-f]isoquinolin-7-one bearing additional tert-butyl and fluoro substituents at positions 2 and 9 respectively. It has a role as an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor. It is an organic heterotetracyclic compound and an organofluorine compound.
IUPAC name: 4-tert-butyl-15-fluoro-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one
SMILES: CC(C)(C)c1nc2c3ccc(F)cc3c3c(O)nccc3c2[nH]1
SELFIES: [C][C][Branch1][C][C][Branch1][C][C][C][=N][C][=C][C][=C][C][Branch1][C][F][=C][C][Ring1][#Branch1][=C][C][Branch1][C][O][=N][C][=C][C][Ring1][#Branch1][=C][Ring1][S][NH1][Ring2][Ring1][Ring1]
InChI: InChI=1S/C18H16FN3O/c1-18(2,3)17-21-14-10-5-4-9(19)8-12(10)13-11(15(14)22-17)6-7-20-16(13)23/h4-8H,1-3H3,(H,20,23)(H,21,22)
Topological polar surface area: 57.8
XLogP: 4.0
The molecule is a cembrane diterpenoid that is cembra-2E,7E,11Z-trien-20,10-olide substituted by a hydroxy group at position 4. It has been isolated from the leaves of Croton gratissimus. It has a role as a metabolite. It is a cembrane diterpenoid, a diterpene lactone, a macrocycle and a tertiary alcohol.
IUPAC name: (4R,5E,7S,10E,13R)-7-hydroxy-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,10-trien-15-one
SMILES: C/C1=C\CC[C@](C)(O)/C=C/[C@@H](C(C)C)CCC2=C[C@@H](C1)OC2=O
SELFIES: [C][/C][=C][\C][C][C@][Branch1][C][C][Branch1][C][O][/C][=C][/C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][C][C][=C][C@@H1][Branch1][Branch1][C][Ring2][Ring1][Ring1][O][C][Ring1][=Branch1][=O]
InChI: InChI=1S/C20H30O3/c1-14(2)16-7-8-17-13-18(23-19(17)21)12-15(3)6-5-10-20(4,22)11-9-16/h6,9,11,13-14,16,18,22H,5,7-8,10,12H2,1-4H3/b11-9+,15-6+/t16-,18+,20-/m0/s1
Topological polar surface area: 46.5
XLogP: 4.1
The molecule is an omega-oxo fatty acid derived from hexadecanoic acid. It has a role as a plant metabolite. It is an omega-oxo fatty acid, an aldehydic acid and a long-chain fatty acid. It derives from a hexadecanoic acid. It is a conjugate acid of a 16-oxohexadecanoate.
IUPAC name: 16-oxohexadecanoic acid
SMILES: O=CCCCCCCCCCCCCCCC(=O)O
SELFIES: [O][=C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C16H30O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h15H,1-14H2,(H,18,19)
Topological polar surface area: 54.4
XLogP: 4.5
The molecule is a nine-carbon straight-chain (2R)-2-hydroxy monocarboxylic acid. It is a (2R)-2-hydroxy monocarboxylic acid and a 2-hydroxy fatty acid. It derives from a nonanoic acid. It is a conjugate acid of a (R)-2-hydroxynonanoate.
IUPAC name: (2R)-2-hydroxynonanoic acid
SMILES: CCCCCCC[C@@H](O)C(=O)O
SELFIES: [C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H18O3/c1-2-3-4-5-6-7-8(10)9(11)12/h8,10H,2-7H2,1H3,(H,11,12)/t8-/m1/s1
Topological polar surface area: 57.5
XLogP: 2.6
The molecule is a mogroside that is mogrol in which the hydroxyl hydrogen at position 3 has been replaced by a beta-D-glucosyl residue. It has a role as a plant metabolite. It is a mogroside, a beta-D-glucoside and a monosaccharide derivative. It derives from a mogrol.
IUPAC name: (2R,3R,4S,5S,6R)-2-[[(3S,8S,9R,10R,11R,13R,14S,17R)-17-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-11-hydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: C[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C
SELFIES: [C][C@H1][Branch1][#C][C][C][C@@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][O][C@H1][C][C][C@@][Branch1][C][C][C@@H1][C][C][=C][C@@H1][Branch2][Ring2][Ring1][C][C][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][C][Ring2][Ring1][C][Branch1][C][C][C][C@][Ring2][Ring1][Branch2][Branch1][C][C][C@H1][Branch1][C][O][C][C@][Ring2][Ring2][C][Ring2][Ring1][#C][C]
InChI: InChI=1S/C36H62O9/c1-19(9-13-25(38)33(4,5)43)20-15-16-34(6)24-12-10-21-22(36(24,8)26(39)17-35(20,34)7)11-14-27(32(21,2)3)45-31-30(42)29(41)28(40)23(18-37)44-31/h10,19-20,22-31,37-43H,9,11-18H2,1-8H3/t19-,20-,22-,23-,24+,25-,26-,27+,28-,29+,30-,31+,34+,35-,36+/m1/s1
Topological polar surface area: 160.0
XLogP: 3.8
The molecule is a 9,10-epoxyoctadecanoate that is the conjugate base of (9R,10S)-9,10-epoxyoctadecanoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a conjugate base of a (9R,10S)-9,10-epoxyoctadecanoic acid. It is an enantiomer of a (9S,10R)-epoxyoctadecanoate.
IUPAC name: 8-[(2R,3S)-3-octyloxiran-2-yl]octanoate
SMILES: CCCCCCCC[C@@H]1O[C@@H]1CCCCCCCC(=O)[O-]
SELFIES: [C][C][C][C][C][C][C][C][C@@H1][O][C@@H1][Ring1][Ring1][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C18H34O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)/p-1/t16-,17+/m0/s1
Topological polar surface area: 52.7
XLogP: 6.8
The molecule is a monothioglycerolipid in which the parent monothioglycerol is esterified on O-1 and O-2 by stearoyl groups and on S-3 by a 2-[(2-{beta-D-Glcp-(1->4)-[beta-D-Glcp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc-1-O-yl}ethyl)amino]-2-oxoethyl group It is a glycerolipid, an amino tetrasaccharide, a monothioglycerolipid, a carboxylic ester and an organosulfur compound.
IUPAC name: [3-[2-[2-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethylamino]-2-oxoethyl]sulfanyl-2-octadecanoyloxypropyl] octadecanoate
SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(CSCC(O)=NCCO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1N=C(C)O)OC(=O)CCCCCCCCCCCCCCCCC
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][Branch2][Branch2][C][C][S][C][C][Branch1][C][O][=N][C][C][O][C@@H1][O][C@H1][Branch2][Ring2][O][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][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][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][O][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][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][O][N][=C][Branch1][C][C][O][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/C69H126N2O26S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-52(77)89-41-46(91-53(78)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)43-98-44-51(76)70-36-37-88-66-54(71-45(3)75)57(81)65(97-69-62(86)59(83)56(80)48(39-73)93-69)50(95-66)42-90-67-63(87)60(84)64(49(40-74)94-67)96-68-61(85)58(82)55(79)47(38-72)92-68/h46-50,54-69,72-74,79-87H,4-44H2,1-3H3,(H,70,76)(H,71,75)/t46?,47-,48-,49-,50-,54-,55-,56-,57-,58+,59+,60-,61-,62-,63-,64-,65-,66-,67-,68+,69+/m1/s1
Topological polar surface area: 453.0
XLogP: 8.7
The molecule is a pyrimidine that is a derivative of cytosine, having a methyl group at the 5-position. It has a role as a human metabolite. It is a member of pyrimidines and a methylcytosine. It derives from a cytosine.
IUPAC name: 6-amino-5-methyl-1H-pyrimidin-2-one
SMILES: Cc1cnc(O)[nH]c1=N
SELFIES: [C][C][=C][N][=C][Branch1][C][O][NH1][C][Ring1][#Branch1][=N]
InChI: InChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9)
Topological polar surface area: 67.5
XLogP: -0.8
The molecule is a quaternary ammonium salt that is the monoiodide salt of acetyl-beta-methylthiocholine. It is a quaternary ammonium salt, an organic iodide salt and a thioester. It contains an acetyl-beta-methylthiocholine.
IUPAC name: 2-acetylsulfanylpropyl(trimethyl)azanium;iodide
SMILES: CC(=O)SC(C)C[N+](C)(C)C.[I-]
SELFIES: [C][C][=Branch1][C][=O][S][C][Branch1][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C].[I-1]
InChI: InChI=1S/C8H18NOS.HI/c1-7(11-8(2)10)6-9(3,4)5;/h7H,6H2,1-5H3;1H/q+1;/p-1
Topological polar surface area: 42.4
The molecule is a butan-4-olide that is dihydrofuran-2-one substituted at C-3 and C-4 by hydroxy groups (the 3R,4R-diastereomer). It is a butan-4-olide and a diol.
IUPAC name: (3R,4R)-3,4-dihydroxyoxolan-2-one
SMILES: O=C1OC[C@@H](O)[C@H]1O
SELFIES: [O][=C][O][C][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch1][O]
InChI: InChI=1S/C4H6O4/c5-2-1-8-4(7)3(2)6/h2-3,5-6H,1H2/t2-,3-/m1/s1
Topological polar surface area: 66.8
XLogP: -1.3
The molecule is a fatty amide obtained by formal condensation of the carboxy group of arachidonic acid with the amino group of 2-oxoserotonin. It has a role as a human metabolite. It is a fatty amide, a member of hydroxyindoles, a member of phenols and a member of oxindoles. It derives from a serotonin and an arachidonic acid.
IUPAC name: (5Z,8Z,11Z,14Z)-N-[2-(5-hydroxy-2-oxo-1,3-dihydroindol-3-yl)ethyl]icosa-5,8,11,14-tetraenamide
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(O)=NCCC1C(O)=Nc2ccc(O)cc21
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][Branch1][C][O][=N][C][C][C][C][Branch1][C][O][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][Ring1][O]
InChI: InChI=1S/C30H42N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(34)31-23-22-26-27-24-25(33)20-21-28(27)32-30(26)35/h6-7,9-10,12-13,15-16,20-21,24,26,33H,2-5,8,11,14,17-19,22-23H2,1H3,(H,31,34)(H,32,35)/b7-6-,10-9-,13-12-,16-15-
Topological polar surface area: 78.4
XLogP: 6.6
The molecule is a methyl ketone that is acetophenone substituted by an acetoxy group at position 4. It is a member of acetophenones and a member of phenyl acetates. It derives from an acetophenone.
IUPAC name: (4-acetylphenyl) acetate
SMILES: CC(=O)Oc1ccc(C(C)=O)cc1
SELFIES: [C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2]
InChI: InChI=1S/C10H10O3/c1-7(11)9-3-5-10(6-4-9)13-8(2)12/h3-6H,1-2H3
Topological polar surface area: 43.4
XLogP: 1.3
The molecule is a 2-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as (15R)-hydroxy-(5Z,8Z,11Z,13E)-icosatetraenoyl. It has a role as a human xenobiotic metabolite and a mouse metabolite.
IUPAC name: [(2R)-3-hydroxy-2-[(5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCC[C@@H](O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C
SELFIES: [C][C][C][C][C][C@@H1][Branch1][C][O][/C][=C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O][C@H1][Branch1][Ring1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C28H50NO8P/c1-5-6-16-19-26(31)20-17-14-12-10-8-7-9-11-13-15-18-21-28(32)37-27(24-30)25-36-38(33,34)35-23-22-29(2,3)4/h7-8,11-14,17,20,26-27,30-31H,5-6,9-10,15-16,18-19,21-25H2,1-4H3/b8-7-,13-11-,14-12-,20-17+/t26-,27-/m1/s1
Topological polar surface area: 125.0
XLogP: 3.5
The molecule is a tryptamine derivative that consists of serotonin bearing an additional O-nonyl substituent. 5-HT1B selective agonist, several times more potent than sumatriptan and inactive as a 5-HT1A agonist (Ki at 5-HT1B = 1 nM, selectivity over 5-HT1A > 300-fold). It has a role as a serotonergic agonist. It is a member of tryptamines, a primary amino compound and an aromatic ether. It derives from a serotonin. It is a conjugate base of a 5-nonyloxytryptaminium(1+).
IUPAC name: 2-(5-nonoxy-1H-indol-3-yl)ethanamine
SMILES: CCCCCCCCCOc1ccc2[nH]cc(CCN)c2c1
SELFIES: [C][C][C][C][C][C][C][C][C][O][C][=C][C][=C][NH1][C][=C][Branch1][Ring2][C][C][N][C][Ring1][Branch2][=C][Ring1][N]
InChI: InChI=1S/C19H30N2O/c1-2-3-4-5-6-7-8-13-22-17-9-10-19-18(14-17)16(11-12-20)15-21-19/h9-10,14-15,21H,2-8,11-13,20H2,1H3
Topological polar surface area: 51.0
XLogP: 4.5
The molecule is a monocarboxylic acid that is propanoic acid substituted by a 3,4-dimethoxyphenyl group at position 3. It is a monocarboxylic acid and a dimethoxybenzene. It derives from a propionic acid.
IUPAC name: 3-(3,4-dimethoxyphenyl)propanoic acid
SMILES: COc1ccc(CCC(=O)O)cc1OC
SELFIES: [C][O][C][=C][C][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=C][Ring1][O][O][C]
InChI: InChI=1S/C11H14O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3,5,7H,4,6H2,1-2H3,(H,12,13)
Topological polar surface area: 55.8
XLogP: 1.2
The molecule is an L-isoleucine derivative resulting from the formal condensation of the carboxy group of (3R)-12-hydroxyjasmonic acid with the amino group of L-isoleucine. It is a N-acyl-L-alpha-amino acid, a L-isoleucine derivative, a fatty amide and a homoallylic alcohol. It is a conjugate acid of a N-[(3R)-12-hydroxyjasmonyl]-L-isoleucinate.
IUPAC name: (2S,3S)-2-[[2-[(1R)-2-[(Z)-5-hydroxypent-2-enyl]-3-oxocyclopentyl]acetyl]amino]-3-methylpentanoic acid
SMILES: CC[C@H](C)[C@H](N=C(O)C[C@H]1CCC(=O)C1C/C=C\CCO)C(=O)O
SELFIES: [C][C][C@H1][Branch1][C][C][C@H1][Branch2][Ring1][#Branch1][N][=C][Branch1][C][O][C][C@H1][C][C][C][=Branch1][C][=O][C][Ring1][=Branch1][C][/C][=C][\C][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C18H29NO5/c1-3-12(2)17(18(23)24)19-16(22)11-13-8-9-15(21)14(13)7-5-4-6-10-20/h4-5,12-14,17,20H,3,6-11H2,1-2H3,(H,19,22)(H,23,24)/b5-4-/t12-,13+,14?,17-/m0/s1
Topological polar surface area: 104.0
XLogP: 1.4
The molecule is a member of the class of muramic acids that is N-acetyl-alpha-D-muramic acid in which the anomeric hydroxy hydrogen has been replaced by a phospho group. It is a member of muramic acids and a carbohydrate phosphate. It derives from a N-acetyl-alpha-D-muramic acid. It is a conjugate acid of a N-acetyl-alpha-D-muramate 1-phosphate(3-).
IUPAC name: (2R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phosphonooxyoxan-4-yl]oxypropanoic acid
SMILES: CC(O)=N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=C][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C11H20NO11P/c1-4(10(16)17)21-9-7(12-5(2)14)11(23-24(18,19)20)22-6(3-13)8(9)15/h4,6-9,11,13,15H,3H2,1-2H3,(H,12,14)(H,16,17)(H2,18,19,20)/t4-,6-,7-,8-,9-,11-/m1/s1
Topological polar surface area: 192.0
XLogP: -3.2
The molecule is a cisplatin-modified (di)nucleotide in which cisplatin has formed an adduct with one molecule of dGMP and one molecule of ammonia.
IUPAC name: [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate;azane;platinum
SMILES: N.N.N.N=c1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)O)O3)c2[nH]1.[Pt]
SELFIES: [N].[N].[N].[N][=C][N][=C][Branch1][C][O][C][N][=C][N][Branch2][Ring1][#Branch1][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][Ring1][N][C][=Ring1][P][NH1][Ring2][Ring1][=Branch1].[Pt]
InChI: InChI=1S/C10H14N5O7P.3H3N.Pt/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20;;;;/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17);3*1H3;/t4-,5+,6+;;;;/m0..../s1
Topological polar surface area: 185.0