introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a disaccharide consisting of beta-D-glucopyranose and beta-D-arabinopyranose residues joined in sequence by a (1->3) glycosidic bond. It derives from a beta-D-glucose and a beta-D-arabinopyranose.
IUPAC name: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-2,3,5-trihydroxyoxan-4-yl]oxyoxane-3,4,5-triol
SMILES: OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O)OC[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@@H1][Branch1][P][O][C@H1][C@H1][Branch1][C][O][C@H1][Branch1][C][O][O][C][C@H1][Ring1][Branch2][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][C][O]
InChI: InChI=1S/C11H20O10/c12-1-4-5(14)6(15)7(16)11(20-4)21-9-3(13)2-19-10(18)8(9)17/h3-18H,1-2H2/t3-,4-,5-,6+,7-,8+,9-,10-,11+/m1/s1
Topological polar surface area: 169.0
XLogP: -4.1
The molecule is an imidazopyrazine that is imidazo[1,2-a]pyrazin-3(7H)-one in which positions 2, 6, and 8 are substituted by 4-hydroxybenzyl, 4-hydroxyphenyl, and benzyl groups, respectively. It has a role as a luciferin. It is a member of phenols and an imidazopyrazine. It derives from a hydride of an imidazo[1,2-a]pyrazine.
IUPAC name: 8-benzyl-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-ol
SMILES: Oc1ccc(Cc2nc3c(Cc4ccccc4)nc(-c4ccc(O)cc4)cn3c2O)cc1
SELFIES: [O][C][=C][C][=C][Branch2][Ring2][#Branch2][C][C][N][=C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][N][Ring2][Ring1][Ring2][C][=Ring2][Ring1][#Branch1][O][C][=C][Ring2][Ring1][#C]
InChI: InChI=1S/C26H21N3O3/c30-20-10-6-18(7-11-20)15-23-26(32)29-16-24(19-8-12-21(31)13-9-19)27-22(25(29)28-23)14-17-4-2-1-3-5-17/h1-13,16,30-32H,14-15H2
Topological polar surface area: 90.9
XLogP: 5.5
The molecule is a primary alcohol that is hexan-1-ol substituted by an ethyl group at position 2. It has a role as a volatile oil component and a plant metabolite.
IUPAC name: 2-ethylhexan-1-ol
SMILES: CCCCC(CC)CO
SELFIES: [C][C][C][C][C][Branch1][Ring1][C][C][C][O]
InChI: InChI=1S/C8H18O/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3
Topological polar surface area: 20.2
XLogP: 3.1
The molecule is a sesquiterpene lactone that is butan-4-olide substituted by geminal methyl groups at position 5 and a 4-hydroxy-2,6-dimethylbenzyl group at position 4. Isolated from Solanum lyratum, it exhibits cytotoxicity against human cancer cell lines. It has a role as a metabolite and an antineoplastic agent. It is a butan-4-olide, a member of phenols and a sesquiterpene lactone.
IUPAC name: (4R)-4-[(4-hydroxy-2,6-dimethylphenyl)methyl]-5,5-dimethyloxolan-2-one
SMILES: Cc1cc(O)cc(C)c1C[C@@H]1CC(=O)OC1(C)C
SELFIES: [C][C][=C][C][Branch1][C][O][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][C@@H1][C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][Branch1][C][C][C]
InChI: InChI=1S/C15H20O3/c1-9-5-12(16)6-10(2)13(9)7-11-8-14(17)18-15(11,3)4/h5-6,11,16H,7-8H2,1-4H3/t11-/m1/s1
Topological polar surface area: 46.5
XLogP: 3.0
The molecule is an amino trisaccharide that is 2-acetamido-2-deoxy-beta-D-glucopyranose in which the hydroxy groups at positions 3 and 4 have been converted to the corresponding beta-D-galactopyranosyl and 4,6-dideoxy-alpha-L-xylo-hexopyranosyl derivatives, respectively. It is a member of acetamides and an amino trisaccharide. It derives from a beta-D-Galp-(1->3)-beta-D-GlcpNAc.
IUPAC name: N-[(2R,3R,4R,5S,6R)-5-[(2S,3S,4R,6S)-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
SMILES: CC(O)=N[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@@H](C)C[C@@H](O)[C@@H]2O)[C@@H](CO)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][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][C@H1][Branch1][P][O][C@@H1][O][C@@H1][Branch1][C][C][C][C@@H1][Branch1][C][O][C@@H1][Ring1][Branch2][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring2][Ring1][=C][O]
InChI: InChI=1S/C20H35NO14/c1-6-3-8(25)12(26)19(31-6)34-16-10(5-23)32-18(30)11(21-7(2)24)17(16)35-20-15(29)14(28)13(27)9(4-22)33-20/h6,8-20,22-23,25-30H,3-5H2,1-2H3,(H,21,24)/t6-,8+,9+,10+,11+,12-,13-,14-,15+,16+,17+,18+,19-,20-/m0/s1
Topological polar surface area: 237.0
XLogP: -4.9
The molecule is a member of the class of agrocinopines that consists of beta-D-fructose and L-arabinose units joined via a phosphodiester linkage between position 4 of fructose and position 2 of arabinose. It has a role as a plant metabolite. It derives from a beta-D-fructofuranose and a L-arabinopyranose.
IUPAC name: [(2R,3S,4S,5R)-4,5-dihydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] [(3R,4S,5S)-2,4,5-trihydroxyoxan-3-yl] hydrogen phosphate
SMILES: O=P(O)(O[C@@H]1[C@@H](CO)O[C@](O)(CO)[C@H]1O)O[C@H]1C(O)OC[C@H](O)[C@@H]1O
SELFIES: [O][=P][Branch1][C][O][Branch2][Ring1][Branch1][O][C@@H1][C@@H1][Branch1][Ring1][C][O][O][C@][Branch1][C][O][Branch1][Ring1][C][O][C@H1][Ring1][#Branch2][O][O][C@H1][C][Branch1][C][O][O][C][C@H1][Branch1][C][O][C@@H1][Ring1][Branch2][O]
InChI: InChI=1S/C11H21O13P/c12-1-5-7(9(16)11(18,3-13)22-5)23-25(19,20)24-8-6(15)4(14)2-21-10(8)17/h4-10,12-18H,1-3H2,(H,19,20)/t4-,5+,6-,7+,8+,9-,10?,11+/m0/s1
Topological polar surface area: 216.0
XLogP: -5.5
The molecule is a branched amino tetrasaccharide consisting of a beta-D-galactose residue (1->3)-linked to the reducing-end GalNAc residue of a linear chain of beta-D-galactose, N-acetyl-beta-D-glucosamine and N-acetyl-D-galactosamine residues linked (1->4) and (1->6) respectively. It has a role as an epitope. It is an amino tetrasaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide.
IUPAC name: N-[(2R,3R,4R,5S,6R)-2-[[(2R,3R,4R,5R)-5-acetamido-3,6-dihydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@H](OC[C@H]2OC(O)[C@H](N=C(C)O)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Ring2][#C][O][C][C@H1][O][C][Branch1][C][O][C@H1][Branch1][#Branch1][N][=C][Branch1][C][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][Ring2][Ring1][#Branch1][O][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][Ring2][Ring2][=C][O]
InChI: InChI=1S/C28H48N2O21/c1-7(34)29-13-18(39)23(50-27-21(42)19(40)15(36)9(3-31)47-27)11(5-33)49-26(13)45-6-12-17(38)24(14(25(44)46-12)30-8(2)35)51-28-22(43)20(41)16(37)10(4-32)48-28/h9-28,31-33,36-44H,3-6H2,1-2H3,(H,29,34)(H,30,35)/t9-,10-,11-,12-,13-,14-,15+,16+,17+,18-,19+,20+,21-,22-,23-,24-,25?,26-,27+,28+/m1/s1
Topological polar surface area: 366.0
XLogP: -8.5
The molecule is eHNA of absolute configuration 2R,3S. Selective inhibitor of cGMP-stimulated phosphodiesterase (PDE2) (IC50 = 0.8 - 4 mM). Also a potent inhibitor of adenosine deaminase. It has a role as an EC 3.5.4.4 (adenosine deaminase) inhibitor and an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor. It is a conjugate base of a (2R,3S)-EHNA(1+). It is an enantiomer of a (2S,3R)-EHNA.
IUPAC name: (2R,3S)-3-(6-aminopurin-9-yl)nonan-2-ol
SMILES: CCCCCC[C@@H]([C@@H](C)O)n1cnc2c(N)ncnc21
SELFIES: [C][C][C][C][C][C][C@@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2]
InChI: InChI=1S/C14H23N5O/c1-3-4-5-6-7-11(10(2)20)19-9-18-12-13(15)16-8-17-14(12)19/h8-11,20H,3-7H2,1-2H3,(H2,15,16,17)/t10-,11+/m1/s1
Topological polar surface area: 89.8
XLogP: 2.6
The molecule is a cholesterol ester obtained by the formal condensation of the hydroxy group in cholesterol with the carboxy group of stearic acid. It has a role as a mouse metabolite. It derives from an octadecanoic acid.
IUPAC name: [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octadecanoate
SMILES: CCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1
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][C][C][C@@][Branch1][C][C][C][=Branch2][Ring2][Branch1][=C][C][C@H1][C@@H1][C][C][C@H1][Branch1][=N][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C@@][Ring1][=N][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][O]
InChI: InChI=1S/C45H80O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h26,35-36,38-42H,7-25,27-34H2,1-6H3/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1
Topological polar surface area: 26.3
XLogP: 17.5
The molecule is a pyridine-2-sulfonamide substituted at C-5 by a trifluoromethyl group and at the sulfonamide nitrogen by a dihydropyrone-containing m-tolyl substituent. It is an HIV-1 protease inhibitor. It has a role as a HIV protease inhibitor and an antiviral drug.
IUPAC name: N-[3-[(1R)-1-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide
SMILES: CCC[C@@]1(CCc2ccccc2)CC(O)=C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1
SELFIES: [C][C][C][C@@][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][O][=C][Branch2][Ring2][N][C@H1][Branch1][Ring1][C][C][C][=C][C][=C][C][Branch2][Ring1][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][#Branch2][=C][Ring2][Ring1][Ring2][C][=Branch1][C][=O][O][Ring2][Ring2][#Branch1]
InChI: InChI=1S/C31H33F3N2O5S/c1-3-16-30(17-15-21-9-6-5-7-10-21)19-26(37)28(29(38)41-30)25(4-2)22-11-8-12-24(18-22)36-42(39,40)27-14-13-23(20-35-27)31(32,33)34/h5-14,18,20,25,36-37H,3-4,15-17,19H2,1-2H3/t25-,30-/m1/s1
Topological polar surface area: 114.0
XLogP: 7.0
The molecule is a heparan sulfate composed of a backbone of repeating beta-D-glucuronosyl-(1->4)-N-sulfonyl-alpha-D-glucosamine units joined by (1->4)-linkages. It has a role as a mouse metabolite. It is a member of heparan sulfates, a member of glucuronic acids and a D-glucopyranuronic acid. It is a conjugate acid of a heparosan-N-sulfate D-glucuronate.
IUPAC name: (2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-4,6-dihydroxy-2-(hydroxymethyl)-5-(sulfoamino)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O=C(O)[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NS(=O)(=O)O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][=C][Branch1][C][O][C@H1][O][C@@H1][Branch2][Ring1][=N][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Branch1][C][O][O][C@@H1][Ring1][=N][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch2][O]
InChI: InChI=1S/C12H21NO14S/c14-1-2-8(4(15)3(11(21)25-2)13-28(22,23)24)26-12-7(18)5(16)6(17)9(27-12)10(19)20/h2-9,11-18,21H,1H2,(H,19,20)(H,22,23,24)/t2-,3-,4-,5+,6+,7-,8-,9+,11+,12-/m1/s1
Topological polar surface area: 261.0
XLogP: -5.2
The molecule is a quinoline-based antimycobacterial drug used (as its fumarate salt) for the treatment of pulmonary multi-drug resistant tuberculosis by inhibition of ATP synthase, an enzyme essential for the replication of the mycobacteria. It has a role as an antitubercular agent and an ATP synthase inhibitor. It is a member of quinolines, a member of naphthalenes, an organobromine compound, an aromatic ether, a tertiary alcohol and a tertiary amino compound. It is a conjugate base of a bedaquiline(2+).
IUPAC name: (1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol
SMILES: COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12
SELFIES: [C][O][C][=N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][Ring1][O][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@][Branch1][C][O][Branch1][Branch2][C][C][N][Branch1][C][C][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1]
InChI: InChI=1S/C32H31BrN2O2/c1-35(2)19-18-32(36,28-15-9-13-22-10-7-8-14-26(22)28)30(23-11-5-4-6-12-23)27-21-24-20-25(33)16-17-29(24)34-31(27)37-3/h4-17,20-21,30,36H,18-19H2,1-3H3/t30-,32-/m1/s1
Topological polar surface area: 45.6
XLogP: 7.2
The molecule is a one-carbon compound that is methane in which the hydrogens have been replaced by two fluorines, a bromine, and a chlorine. Widely used in 'vapourising liquid'-type fire extinguishers, its use is now generally banned under the Montreal Protocol (ozone-depleting substances), although it is still used in certain applications (e.g. aviation). It is a one-carbon compound, an organobromine compound, an organochlorine compound and an organofluorine compound.
IUPAC name: bromo-chloro-difluoromethane
SMILES: FC(F)(Cl)Br
SELFIES: [F][C][Branch1][C][F][Branch1][C][Cl][Br]
InChI: InChI=1S/CBrClF2/c2-1(3,4)5
Topological polar surface area: 0.0
XLogP: 2.4
The molecule is a monocarboxylic acid anion that is the conjugate base of 5-chloromuconolactone, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a bacterial xenobiotic metabolite. It is a conjugate base of a 5-chloromuconolactone.
IUPAC name: 2-chloro-2-(5-oxo-2H-furan-2-yl)acetate
SMILES: O=C1C=CC(C(Cl)C(=O)[O-])O1
SELFIES: [O][=C][C][=C][C][Branch1][#Branch2][C][Branch1][C][Cl][C][=Branch1][C][=O][O-1][O][Ring1][#Branch2]
InChI: InChI=1S/C6H5ClO4/c7-5(6(9)10)3-1-2-4(8)11-3/h1-3,5H,(H,9,10)/p-1
Topological polar surface area: 66.4
XLogP: 1.1
The molecule is a lignan that is tetrahydrofuran substituted by methyl groups at positions 3 and 4 (relatively trans configuration), a 3,4-dimethoxyphenyl moiety at position 5 (relatively trans to the methyl group at position 4) and a 4-hydroxy-3-methoxyphenyl group at position 2 (relatively cis to the methyl group at position 3). Isolated from the aerial parts of Piper futokadsura, it exhibits inhibitory activity against production of nitric oxide (NO). It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a lignan, a member of methoxybenzenes, a member of oxolanes and a member of phenols.
IUPAC name: 4-[(2R,3S,4S,5S)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol
SMILES: COc1cc([C@@H]2O[C@H](c3ccc(OC)c(OC)c3)[C@@H](C)[C@@H]2C)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][Ring1][=C][C@@H1][O][C@H1][Branch1][P][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C@@H1][Branch1][C][C][C@@H1][Ring1][S][C][=C][C][=C][Ring2][Ring1][#Branch1][O]
InChI: InChI=1S/C21H26O5/c1-12-13(2)21(15-7-9-17(23-3)19(11-15)25-5)26-20(12)14-6-8-16(22)18(10-14)24-4/h6-13,20-22H,1-5H3/t12-,13-,20+,21-/m0/s1
Topological polar surface area: 57.2
XLogP: 4.1
The molecule is a bicyclic halimane-type diterpenoid produced by the pathogen Mycobacterium tuberculosis as a defense against macrophage attack. The structure was revised in 2010, having been initially thought to be tricyclic. The compound was originally named nosyberkol after it was first isolated in 2004 from a sponge, Raspailia sp., collected from the Nosy Be island of Madagascar. It has a role as a metabolite. It is a halimane diterpenoid, a tertiary alcohol and a carbobicyclic compound.
IUPAC name: 5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-ol
SMILES: C=CC(C)(O)CC[C@@]1(C)[C@@H]2CCCC(C)(C)C2=CC[C@@H]1C
SELFIES: [C][=C][C][Branch1][C][C][Branch1][C][O][C][C][C@@][Branch1][C][C][C@@H1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][=C][C][C@@H1][Ring1][=N][C]
InChI: InChI=1S/C20H34O/c1-7-19(5,21)13-14-20(6)15(2)10-11-16-17(20)9-8-12-18(16,3)4/h7,11,15,17,21H,1,8-10,12-14H2,2-6H3/t15-,17+,19?,20+/m0/s1
Topological polar surface area: 20.2
XLogP: 5.6
The molecule is a cytochalasin isolated from a fungus Phoma sp. that has been shown to possess potent inhibitory activity against HT-29 colonic adenocarcinoma cells. It has a role as an antineoplastic agent and a fungal metabolite. It is a cytochalasin, a macrolide antibiotic and an organic heterotricyclic compound.
IUPAC name: (1R,4Z,6S,8S,10E,12S,15S,16S,17S)-6-hydroxy-8-(hydroxymethyl)-10,14,15-trimethyl-17-(2-methylpropyl)-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,13-triene-3,19-dione
SMILES: CC1=C[C@@H]2/C=C(\C)C[C@H](CO)C[C@H](O)/C=C\C(=O)O[C@]23C(O)=N[C@@H](CC(C)C)[C@@H]3[C@@H]1C
SELFIES: [C][C][=C][C@@H1][/C][=C][Branch1][C][\C][C][C@H1][Branch1][Ring1][C][O][C][C@H1][Branch1][C][O][/C][=C][\C][=Branch1][C][=O][O][C@][Ring1][P][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C@@H1][Ring1][#Branch2][C@@H1][Ring2][Ring1][=N][C]
InChI: InChI=1S/C25H37NO5/c1-14(2)8-21-23-17(5)16(4)11-19-10-15(3)9-18(13-27)12-20(28)6-7-22(29)31-25(19,23)24(30)26-21/h6-7,10-11,14,17-21,23,27-28H,8-9,12-13H2,1-5H3,(H,26,30)/b7-6-,15-10+/t17-,18+,19+,20-,21+,23+,25-/m1/s1
Topological polar surface area: 95.9
XLogP: 2.7
The molecule is a 1-[1-(2-benzylphenoxy)propan-2-yl]piperidine that has S configuration. The racemate comprising equimolar amounts of (R)- and (S)-benproperine is used as a cough suppressant. It is a conjugate base of a (S)-benproperine(1+). It is an enantiomer of a (R)-benproperine.
IUPAC name: 1-[(2S)-1-(2-benzylphenoxy)propan-2-yl]piperidine
SMILES: C[C@@H](COc1ccccc1Cc1ccccc1)N1CCCCC1
SELFIES: [C][C@@H1][Branch2][Ring1][Ring2][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1]
InChI: InChI=1S/C21H27NO/c1-18(22-14-8-3-9-15-22)17-23-21-13-7-6-12-20(21)16-19-10-4-2-5-11-19/h2,4-7,10-13,18H,3,8-9,14-17H2,1H3/t18-/m0/s1
Topological polar surface area: 12.5
XLogP: 5.1
The molecule is a tetrapeptide that consists of [(N(6)-lysyl)-N(6)-lysyl]-lysyl-lysinamide where the two side-chain amino functions are acylated by 4-(indol-3-yl)butanoyl and 6-[(5-nitro-2-furoyl)amino]hexanoyl groups. It is a tetrapeptide, a C-nitro compound, a member of furans and a member of indoles.
IUPAC name: N-[6-[[5-amino-6-[[5-amino-6-[[5-amino-6-[[1-amino-6-[4-(1H-indol-3-yl)butanoylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexyl]-5-nitrofuran-2-carboxamide
SMILES: N=C(O)C(CCCCN=C(O)CCCc1c[nH]c2ccccc12)N=C(O)C(N)CCCCN=C(O)C(N)CCCCN=C(O)C(N)CCCCN=C(O)CCCCCNC(=O)c1ccc([N+](=O)[O-])o1
SELFIES: [N][=C][Branch1][C][O][C][Branch2][Ring1][#Branch2][C][C][C][C][N][=C][Branch1][C][O][C][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][=C][Branch1][C][O][C][Branch1][C][N][C][C][C][C][N][=C][Branch1][C][O][C][Branch1][C][N][C][C][C][C][N][=C][Branch1][C][O][C][Branch1][C][N][C][C][C][C][N][=C][Branch1][C][O][C][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][O][Ring1][Branch2]
InChI: InChI=1S/C47H74N12O10/c48-34(17-5-10-26-52-40(60)22-2-1-9-28-56-47(66)39-24-25-42(69-39)59(67)68)44(63)54-29-11-6-18-35(49)45(64)55-30-12-7-19-36(50)46(65)58-38(43(51)62)21-8-13-27-53-41(61)23-14-15-32-31-57-37-20-4-3-16-33(32)37/h3-4,16,20,24-25,31,34-36,38,57H,1-2,5-15,17-19,21-23,26-30,48-50H2,(H2,51,62)(H,52,60)(H,53,61)(H,54,63)(H,55,64)(H,56,66)(H,58,65)
Topological polar surface area: 371.0
XLogP: 1.4
The molecule is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of (8Z,11Z,14Z,17Z)-icosatetraenoic acid with the hydroxy group of ethanol. It derives from an all-cis-8,11,14,17-icosatetraenoic acid.
IUPAC name: ethyl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OCC
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][C][C]
InChI: InChI=1S/C22H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-4-2/h5-6,8-9,11-12,14-15H,3-4,7,10,13,16-21H2,1-2H3/b6-5-,9-8-,12-11-,15-14-
Topological polar surface area: 26.3
XLogP: 7.0
The molecule is an olefinic compound that is hexa-2,4-diene substituted by 4-hydroxyphenyl groups at positions 3 and 4 respectively. It has a role as a xenoestrogen. It is a member of phenols and an olefinic compound.
IUPAC name: 4-[(2E,4E)-4-(4-hydroxyphenyl)hexa-2,4-dien-3-yl]phenol
SMILES: C/C=C(C(=C/C)/c1ccc(O)cc1)\c1ccc(O)cc1
SELFIES: [C][/C][=C][Branch1][P][C][=Branch1][Ring1][=C][/C][/C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][\C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C18H18O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h3-12,19-20H,1-2H3/b17-3+,18-4+
Topological polar surface area: 40.5
XLogP: 5.4
The molecule is a branched amino pentasaccharide consisting of the linear sequence beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-D-Glc having a Neu5Ac residue attached to the inner galactose via an alpha-(2->3) linkage. It is an amino pentasaccharide and a galactosamine oligosaccharide.
IUPAC name: (2S,4S,5R,6R)-5-acetamido-2-[(2R,3S,4R,5R,6S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILES: CC(O)=N[C@H]1[C@H](O[C@@H]2[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](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][#Branch1][C][O][C@@H1][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][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][Branch1][C][O][O][C@@H1][Ring1][=Branch2][C][O][O][C@@H1][Ring2][Ring2][Branch2][C][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Branch1][Ring2][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]
InChI: InChI=1S/C37H62N2O29/c1-9(45)38-17-11(47)3-37(36(58)59,67-30(17)19(49)12(48)4-40)68-31-26(56)35(64-27-15(7-43)60-32(57)24(54)23(27)53)63-16(8-44)28(31)65-33-18(39-10(2)46)29(21(51)14(6-42)61-33)66-34-25(55)22(52)20(50)13(5-41)62-34/h11-35,40-44,47-57H,3-8H2,1-2H3,(H,38,45)(H,39,46)(H,58,59)/t11-,12+,13+,14+,15+,16+,17+,18+,19+,20-,21-,22-,23+,24+,25+,26+,27+,28-,29+,30+,31+,32?,33-,34-,35-,37-/m0/s1
Topological polar surface area: 502.0
XLogP: -10.9
The molecule is a butan-4-olide having an amino substituent at the 2-position. It has a role as an Escherichia coli metabolite. It is a primary amino compound and a butan-4-olide. It is a conjugate base of a homoserinium lactone.
IUPAC name: 3-aminooxolan-2-one
SMILES: NC1CCOC1=O
SELFIES: [N][C][C][C][O][C][Ring1][Branch1][=O]
InChI: InChI=1S/C4H7NO2/c5-3-1-2-7-4(3)6/h3H,1-2,5H2
Topological polar surface area: 52.3
XLogP: -0.6
The molecule is a derivative of eugenol with methyl substituents at ring positions 3, 5 and 6. It derives from a eugenol.
IUPAC name: 2-methoxy-3,5,6-trimethyl-4-prop-2-enylphenol
SMILES: C=CCc1c(C)c(C)c(O)c(OC)c1C
SELFIES: [C][=C][C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][O][C]
InChI: InChI=1S/C13H18O2/c1-6-7-11-8(2)9(3)12(14)13(15-5)10(11)4/h6,14H,1,7H2,2-5H3
Topological polar surface area: 29.5
XLogP: 3.7
The molecule is the S-enantiomer of 2-hydroxypalmitic acid. It is a 2-hydroxyhexadecanoic acid and a (2S)-2-hydroxy monocarboxylic acid. It is a conjugate acid of a (S)-2-hydroxyhexadecanoate. It is an enantiomer of a (R)-2-hydroxyhexadecanoic acid.
IUPAC name: (2S)-2-hydroxyhexadecanoic acid
SMILES: CCCCCCCCCCCCCC[C@H](O)C(=O)O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@H1][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C16H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(17)16(18)19/h15,17H,2-14H2,1H3,(H,18,19)/t15-/m0/s1
Topological polar surface area: 57.5
XLogP: 6.4