introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a member of the class of benzofurans that is 2,3-dihydro-1-benzofuran substituted by a hydroxymethyl group at position 3, a prop-1-en-1-yl group at position 5 and a 4-hydroxyphenyl group at position 2. It is a lignan derivative isolated from the roots of Krameria lappacea. It has a role as an anti-inflammatory agent, a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor, a NF-kappaB inhibitor and a plant metabolite. It is a member of benzofurans, a member of phenols and a primary alcohol.
IUPAC name: 4-[(2S,3S)-3-(hydroxymethyl)-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol
SMILES: C/C=C/c1ccc2c(c1)[C@@H](CO)[C@@H](c1ccc(O)cc1)O2
SELFIES: [C][/C][=C][/C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@@H1][Branch1][Ring1][C][O][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][Ring1][#C]
InChI: InChI=1S/C18H18O3/c1-2-3-12-4-9-17-15(10-12)16(11-19)18(21-17)13-5-7-14(20)8-6-13/h2-10,16,18-20H,11H2,1H3/b3-2+/t16-,18-/m1/s1
Topological polar surface area: 49.7
XLogP: 3.2
The molecule is a secondary ammonium ion resulting from the protonation of the amino group of validoxylamine B; major species at pH 7.3. It is a conjugate base of a validoxylamine B.
IUPAC name: [(1S,2S,3S,4R,5S,6R)-2,3,4,6-tetrahydroxy-5-(hydroxymethyl)cyclohexyl]-[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]azanium
SMILES: OCC1=C[C@H]([NH2+][C@@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C][=C][C@H1][Branch2][Ring1][Branch2][NH2+1][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][C@H1][Ring1][O][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C14H25NO9/c16-2-4-1-6(11(21)13(23)8(4)18)15-7-9(19)5(3-17)10(20)14(24)12(7)22/h1,5-24H,2-3H2/p+1/t5-,6-,7-,8+,9+,10+,11-,12-,13-,14-/m0/s1
Topological polar surface area: 199.0
XLogP: -5.1
The molecule is an organic anion that is the carbanion obtained by removal of the acidic proton from position 3 of tenuazonic acid; major speies at pH 7.3. It is a conjugate base of a tenuazonic acid.
IUPAC name: (1Z)-1-[(5S)-5-[(2S)-butan-2-yl]-2,4-dioxopyrrolidin-3-ylidene]ethanolate
SMILES: CC[C@H](C)[C@@H]1N=C(O)/C(=C(/C)[O-])C1=O
SELFIES: [C][C][C@H1][Branch1][C][C][C@@H1][N][=C][Branch1][C][O][/C][=Branch1][=Branch1][=C][Branch1][C][/C][O-1][C][Ring1][=Branch2][=O]
InChI: InChI=1S/C10H15NO3/c1-4-5(2)8-9(13)7(6(3)12)10(14)11-8/h5,8,12H,4H2,1-3H3,(H,11,14)/p-1/b7-6-/t5-,8-/m0/s1
Topological polar surface area: 69.2
XLogP: 2.0
The molecule is an aminoglycoside that is 4alpha,6alpha-diaminocyclohexane-1beta,2alpha,3beta-triol in which the pro-R hydroxy group has been converted into its 2-amino-alpha-D-glucoside derivative. It is an aminoglycoside, a primary amino compound and a triamine. It derives from an alpha-D-glucose and a 2-deoxystreptamine. It is a conjugate base of a paromamine(3+).
IUPAC name: (2R,3S,4R,5R,6S)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol
SMILES: N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [N][C@H1][C@@H1][Branch2][Ring1][Ring2][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][N][C][C@@H1][Ring1][=Branch2][N][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C12H25N3O7/c13-3-1-4(14)11(10(20)7(3)17)22-12-6(15)9(19)8(18)5(2-16)21-12/h3-12,16-20H,1-2,13-15H2/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12-/m1/s1
Topological polar surface area: 198.0
XLogP: -5.1
The molecule is an aromatic ether that is (2-phenoxyethyl)benzene which carries a 2-(dipropylamino)ethyl group at position 3 and a methoxy group at position 6. It is a potent and selective sigma1 receptor antagonist. It has a role as an antipsychotic agent and a receptor modulator. It is an aromatic ether, a member of methoxybenzenes, a tertiary amino compound and a hydrochloride.
IUPAC name: N-[2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;dihydrochloride
SMILES: CCCN(CCC)CCc1ccc(OC)c(OCCc2ccccc2)c1.Cl.Cl
SELFIES: [C][C][C][N][Branch1][Ring2][C][C][C][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][N][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][P].[Cl].[Cl]
InChI: InChI=1S/C23H33NO2.2ClH/c1-4-15-24(16-5-2)17-13-21-11-12-22(25-3)23(19-21)26-18-14-20-9-7-6-8-10-20;;/h6-12,19H,4-5,13-18H2,1-3H3;2*1H
Topological polar surface area: 21.7
The molecule is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphocholine in which the alk-1-enyl and acyl groups are specified as (1Z)-hexadecenyl and tetradecanoyl respectively. It derives from a tetradecanoic acid.
IUPAC name: [(2R)-3-[(Z)-hexadec-1-enoxy]-2-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][\O][C][C@H1][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C38H76NO7P/c1-6-8-10-12-14-16-18-19-20-22-24-26-28-30-33-43-35-37(36-45-47(41,42)44-34-32-39(3,4)5)46-38(40)31-29-27-25-23-21-17-15-13-11-9-7-2/h30,33,37H,6-29,31-32,34-36H2,1-5H3/b33-30-/t37-/m1/s1
Topological polar surface area: 94.1
XLogP: 12.9
The molecule is a 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as stearoyl and 8Z,11Z,14Z-icosa-8,11,14-trienoyl respectively. It has a role as a mouse metabolite. It derives from an octadecanoic acid and an all-cis-icosa-8,11,14-trienoic acid.
IUPAC name: [(2S)-1-hydroxy-3-octadecanoyloxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCC
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@@H1][Branch1][Ring1][C][O][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/C41H74O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,39,42H,3-10,12,14-16,18,20-21,23,25-38H2,1-2H3/b13-11-,19-17-,24-22-/t39-/m0/s1
Topological polar surface area: 72.8
XLogP: 15.0
The molecule is a hydroxyisoflavanone that is isoflavanone substituted by hydroxy groups at positions 7 and 4', a methoxy group at position 2' and prenyl groups at positions 8 and 3'. Isolated from the roots of Lespedeza floribunda, it acts as a melanin synthesis inhibitor. It has a role as a metabolite and a melanin synthesis inhibitor. It is a hydroxyisoflavanone and a methoxyisoflavanone.
IUPAC name: (3R)-7-hydroxy-3-[4-hydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
SMILES: COc1c([C@@H]2COc3c(ccc(O)c3CC=C(C)C)C2=O)ccc(O)c1CC=C(C)C
SELFIES: [C][O][C][=C][Branch2][Ring1][N][C@@H1][C][O][C][=C][Branch1][P][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][C][=C][Branch1][C][C][C][C][Ring1][S][=O][C][=C][C][Branch1][C][O][=C][Ring2][Ring1][Branch2][C][C][=C][Branch1][C][C][C]
InChI: InChI=1S/C26H30O5/c1-15(2)6-8-18-22(27)12-10-17(25(18)30-5)21-14-31-26-19(9-7-16(3)4)23(28)13-11-20(26)24(21)29/h6-7,10-13,21,27-28H,8-9,14H2,1-5H3/t21-/m0/s1
Topological polar surface area: 76.0
XLogP: 6.2
The molecule is the hydrochloride salt of encainide. A class Ic antiarrhythmic, it was used for the treatment of severe or life-threatening ventricular arrhythmias, but it was associated with increased death rates in patients who had asymptomatic heart rhythm abnormalities after a recent heart attack and was withdrawn from the market. It has a role as an anti-arrhythmia drug. It contains an encainide.
IUPAC name: 4-methoxy-N-[2-[2-(1-methylpiperidin-2-yl)ethyl]phenyl]benzamide;hydrochloride
SMILES: COc1ccc(C(=O)Nc2ccccc2CCC2CCCCN2C)cc1.Cl
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][C][C][N][Ring1][=Branch1][C][C][=C][Ring2][Ring1][Branch2].[Cl]
InChI: InChI=1S/C22H28N2O2.ClH/c1-24-16-6-5-8-19(24)13-10-17-7-3-4-9-21(17)23-22(25)18-11-14-20(26-2)15-12-18;/h3-4,7,9,11-12,14-15,19H,5-6,8,10,13,16H2,1-2H3,(H,23,25);1H
Topological polar surface area: 41.6
The molecule is an ethyl ester resulting from the formal condensation of the carboxy group of trans-caffeic acid with ethanol. It has a role as an anti-inflammatory agent and an antineoplastic agent. It is an alkyl caffeate ester and an ethyl ester. It derives from a trans-caffeic acid.
IUPAC name: ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILES: CCOC(=O)/C=C/c1ccc(O)c(O)c1
SELFIES: [C][C][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2]
InChI: InChI=1S/C11H12O4/c1-2-15-11(14)6-4-8-3-5-9(12)10(13)7-8/h3-7,12-13H,2H2,1H3/b6-4+
Topological polar surface area: 66.8
XLogP: 2.6
The molecule is an N-sulfonylurea that is acetohexamide in which the acetyl group is replaced by a 2-(5-chloro-2-methoxybenzamido)ethyl group. It has a role as a hypoglycemic agent, an anti-arrhythmia drug, an EC 2.7.1.33 (pantothenate kinase) inhibitor and an EC 3.6.3.49 (channel-conductance-controlling ATPase) inhibitor. It is a N-sulfonylurea and a member of monochlorobenzenes.
IUPAC name: 5-chloro-N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-2-methoxybenzamide
SMILES: COc1ccc(Cl)cc1C(O)=NCCc1ccc(S(=O)(=O)NC(O)=NC2CCCCC2)cc1
SELFIES: [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][O][=N][C][C][C][=C][C][=C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][O][=N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)
Topological polar surface area: 122.0
XLogP: 4.8
The molecule is a hydrate that is the tetrahydrate form of lithium citrate. It is used as a source of lithium for the treatment of anxiety disorders, bipolar disorder, and depression. It has a role as an antidepressant. It contains a lithium citrate (anhydrous).
IUPAC name: trilithium;2-hydroxypropane-1,2,3-tricarboxylate;tetrahydrate
SMILES: O.O.O.O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Li+].[Li+].[Li+]
SELFIES: [O].[O].[O].[O].[O][=C][Branch1][C][O-1][C][C][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1].[Li+1].[Li+1].[Li+1]
InChI: InChI=1S/C6H8O7.3Li.4H2O/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;;;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;4*1H2/q;3*+1;;;;/p-3
Topological polar surface area: 145.0
The molecule is an optically active form of 3-amino-3-phenylpropanoic acid having R-configuration. It is an enantiomer of a (S)-3-amino-3-phenylpropanoic acid. It is a tautomer of a (R)-3-ammonio-3-phenylpropanoate.
IUPAC name: (3R)-3-amino-3-phenylpropanoic acid
SMILES: N[C@H](CC(=O)O)c1ccccc1
SELFIES: [N][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1
Topological polar surface area: 63.3
XLogP: -1.4
The molecule is a N-acyltetradecasphingosine-1-phosphoethanolamine in which the acyl group specified is icosanoyl. It is a ceramide phosphoethanolamine (34:1) and a N-acyltetradecasphingosine-1-phosphoethanolamine. It derives from an icosanoic acid.
IUPAC name: 2-aminoethyl [(E,2S,3R)-3-hydroxy-2-(icosanoylamino)tetradec-4-enyl] hydrogen phosphate
SMILES: CCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)OCCN)N=C(O)CCCCCCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][/C][=C][/C@@H1][Branch1][C][O][C@H1][Branch1][=C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N][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/C36H73N2O6P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-36(40)38-34(33-44-45(41,42)43-32-31-37)35(39)29-27-25-23-21-12-10-8-6-4-2/h27,29,34-35,39H,3-26,28,30-33,37H2,1-2H3,(H,38,40)(H,41,42)/b29-27+/t34-,35+/m0/s1
Topological polar surface area: 131.0
XLogP: 9.1
The molecule is an (omega-1)-hydroxy fatty acid ascaroside that is bhas#26 in which the hydroxy group at position 4 of the ascarylopyranose moiety has been has been converted to the corresponding 1H-indole-3-carboxylate ester. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid, a 4-O-(1H-indol-3-ylcarbonyl)ascaroside and a monocarboxylic acid. It derives from a bhas#26 and a (3R,14R)-3,14-dihydroxypentadecanoic acid.
IUPAC name: (3R,14R)-3-hydroxy-14-[(2R,3R,5R,6S)-3-hydroxy-5-(1H-indole-3-carbonyloxy)-6-methyloxan-2-yl]oxypentadecanoic acid
SMILES: C[C@H](CCCCCCCCCC[C@@H](O)CC(=O)O)O[C@@H]1O[C@@H](C)[C@H](OC(=O)c2c[nH]c3ccccc23)C[C@H]1O
SELFIES: [C][C@H1][Branch2][Ring1][Branch1][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C@H1][Ring2][Ring1][Ring1][O]
InChI: InChI=1S/C30H45NO8/c1-20(13-9-7-5-3-4-6-8-10-14-22(32)17-28(34)35)37-30-26(33)18-27(21(2)38-30)39-29(36)24-19-31-25-16-12-11-15-23(24)25/h11-12,15-16,19-22,26-27,30-33H,3-10,13-14,17-18H2,1-2H3,(H,34,35)/t20-,21+,22-,26-,27-,30-/m1/s1
Topological polar surface area: 138.0
XLogP: 5.8
The molecule is a branched amino trisaccharide consisting of beta-D-galactose having an alpha-L-fucosyl residue at the 2-position and an N-acetyl-alpha-D-galactosaminyl residue at the 3-position. It has a role as an antigen and an epitope.
IUPAC name: N-[(2R,3R,4R,5R,6R)-2-[(2R,3R,4S,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-4,5-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](CO)O[C@@H](O)[C@@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@@H1][Branch2][Ring2][#Branch1][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C@@H1][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][#C][O]
InChI: InChI=1S/C20H35NO15/c1-5-10(25)14(29)15(30)20(32-5)36-17-16(12(27)8(4-23)33-18(17)31)35-19-9(21-6(2)24)13(28)11(26)7(3-22)34-19/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/t5-,7+,8+,9+,10+,11-,12-,13+,14+,15-,16-,17+,18+,19+,20-/m0/s1
Topological polar surface area: 257.0
XLogP: -5.3
The molecule is a docosanoid anion that is the conjugate base of 7,17-dihydroxy-(8Z,15E,19Z)-docosa-8,10,13,15,19-pentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion and a hydroxy polyunsaturated fatty acid anion. It is a conjugate base of a 7,17-dihydroxy-(8Z,15E,19Z)-docosa-8,10,13,15,19-pentaenoic acid.
IUPAC name: (8Z,15E,19Z)-7,17-dihydroxydocosa-8,10,13,15,19-pentaenoate
SMILES: CC/C=C\CC(O)/C=C/C=CCC=C/C=C\C(O)CCCCCC(=O)[O-]
SELFIES: [C][C][/C][=C][\C][C][Branch1][C][O][/C][=C][/C][=C][C][C][=C][/C][=C][\C][Branch1][C][O][C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C22H34O4/c1-2-3-10-15-20(23)16-11-7-5-4-6-8-12-17-21(24)18-13-9-14-19-22(25)26/h3,5-8,10-12,16-17,20-21,23-24H,2,4,9,13-15,18-19H2,1H3,(H,25,26)/p-1/b7-5?,8-6?,10-3-,16-11+,17-12-
Topological polar surface area: 80.6
XLogP: 5.0
The molecule is a thia-glucosinolic acid that is glucoerucin in which the sulfur atom of the methyl thioether group has been oxidised to the corresponding sulfoxide. It is a sulfoxide and a thia-alkylglucosinolic acid. It derives from a glucoerucin. It is a conjugate acid of a glucoraphanin(1-).
IUPAC name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-5-methylsulfinyl-N-sulfooxypentanimidothioate
SMILES: CS(=O)CCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [C][S][=Branch1][C][=O][C][C][C][C][/C][=Branch1][O][=N][/O][S][=Branch1][C][=O][=Branch1][C][=O][O][S][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/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/b13-8-/t7-,9-,10+,11-,12+,25?/m1/s1
Topological polar surface area: 236.0
XLogP: -2.1
The molecule is a dicarboxylic acid dianion arising from deprotonation of the carboxy groups of cis-4,5-dihydroxycyclohexa-2,6-diene-1,2-dicarboxylic acid; major species at pH 7.3. It is a dicarboxylic acid dianion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a cis-4,5-dihydroxycyclohexa-2,6-diene-1,2-dicarboxylic acid.
IUPAC name: (4S,5R)-4,5-dihydroxycyclohexa-2,6-diene-1,2-dicarboxylate
SMILES: O=C([O-])C1=C[C@@H](O)[C@@H](O)C=C1C(=O)[O-]
SELFIES: [O][=C][Branch1][C][O-1][C][=C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][=C][Ring1][Branch2][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C8H8O6/c9-5-1-3(7(11)12)4(8(13)14)2-6(5)10/h1-2,5-6,9-10H,(H,11,12)(H,13,14)/p-2/t5-,6+
Topological polar surface area: 121.0
XLogP: -0.3
The molecule is a sulfur-containing amino-acid anion that is the conjugate base of cysteine, obtained by deprotonation of the carboxy group. It is an alpha-amino-acid anion and a sulfur-containing amino-acid anion. It is a conjugate base of a cysteine and a cysteine zwitterion. It is a conjugate acid of a cysteinate(2-).
IUPAC name: 2-amino-3-sulfanylpropanoate
SMILES: NC(CS)C(=O)[O-]
SELFIES: [N][C][Branch1][Ring1][C][S][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-1
Topological polar surface area: 67.2
XLogP: -1.8
The molecule is an N,N-dihydroxy-alpha-amino-acid anion resulting from removal of a proton from the carboxylic acid group of N,N-dihydroxy-L-isoleucine. It is a N,N-dihydroxy-alpha-amino-acid anion and a monocarboxylic acid anion. It is a conjugate base of a N,N-dihydroxy-L-isoleucine.
IUPAC name: (2S,3S)-2-(dihydroxyamino)-3-methylpentanoate
SMILES: CC[C@H](C)[C@@H](C(=O)[O-])N(O)O
SELFIES: [C][C][C@H1][Branch1][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][Branch1][C][O][O]
InChI: InChI=1S/C6H13NO4/c1-3-4(2)5(6(8)9)7(10)11/h4-5,10-11H,3H2,1-2H3,(H,8,9)/p-1/t4-,5-/m0/s1
Topological polar surface area: 83.8
XLogP: -1.0
The molecule is a wax ester resulting from the formal condensation of lauric acid with palmityl alcohol. It is a wax ester and a dodecanoate ester. It derives from a hexadecan-1-ol.
IUPAC name: hexadecyl dodecanoate
SMILES: CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCC
SELFIES: [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]
InChI: InChI=1S/C28H56O2/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-30-28(29)26-24-22-20-18-12-10-8-6-4-2/h3-27H2,1-2H3
Topological polar surface area: 26.3
XLogP: 13.0
The molecule is a cephalosporin prodrug having (R)-O-formylmandelamido and N-methylthiotetrazole side-groups. It has a role as a prodrug and an antibacterial drug. It contains an O-formylcefamandole(1-).
IUPAC name: sodium;(6R,7R)-7-[[(2R)-2-formyloxy-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILES: Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](N=C([O-])[C@H](OC=O)c3ccccc3)[C@H]2SC1.[Na+]
SELFIES: [C][N][N][=N][N][=C][Ring1][Branch1][S][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][Ring2][N][=C][Branch1][C][O-1][C@H1][Branch1][Ring2][O][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring2][Ring1][C][S][C][Ring2][Ring1][=Branch2].[Na+1]
InChI: InChI=1S/C19H18N6O6S2.Na/c1-24-19(21-22-23-24)33-8-11-7-32-17-12(16(28)25(17)13(11)18(29)30)20-15(27)14(31-9-26)10-5-3-2-4-6-10;/h2-6,9,12,14,17H,7-8H2,1H3,(H,20,27)(H,29,30);/q;+1/p-1/t12-,14-,17-;/m1./s1
Topological polar surface area: 210.0
The molecule is an andenosine derivative that is futalosine in which the hypoxanthine moiety is replaced by adenine. It is a member of adenosines and a member of benzoic acids. It is a conjugate acid of an aminodeoxyfutalosinate.
IUPAC name: 3-[3-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]propanoyl]benzoic acid
SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](CCC(=O)c2cccc(C(=O)O)c2)[C@@H](O)[C@H]1O
SELFIES: [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch2][Ring1][=Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][=Branch2][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring1][O]
InChI: InChI=1S/C19H19N5O6/c20-16-13-17(22-7-21-16)24(8-23-13)18-15(27)14(26)12(30-18)5-4-11(25)9-2-1-3-10(6-9)19(28)29/h1-3,6-8,12,14-15,18,26-27H,4-5H2,(H,28,29)(H2,20,21,22)/t12-,14-,15-,18-/m1/s1
Topological polar surface area: 174.0
XLogP: 0.3
The molecule is a heparin hexasaccharide consisting of 4-deoxy-2-O-sulfo-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, alpha-L-idopyranuronosyl, and 2-acetamido-2-deoxy-6-O-sulfo-alpha-D-glucopyranose joined in sequence by alpha-(1->4) linkages. Sequence: DUAp2S(1-4)-a-D-GlcNpS6S (1-4)-a-L-IdoAp2S(1-4)-a-D-GlcNpS6S(1-4)-a-L-IdoAp(1-4)-a-D-GlcNpAc6S It is a heparin hexasaccharide, an amino hexasaccharide and an oligosaccharide sulfate.
IUPAC name: (2R,3R,4S)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-acetamido-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILES: CC(O)=N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](O[C@H]3O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]4O[C@@H](C(=O)O)[C@@H](O[C@H]5O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]6OC(C(=O)O)=C[C@H](O)[C@H]6OS(=O)(=O)O)[C@H](O)[C@H]5NS(=O)(=O)O)[C@H](O)[C@H]4OS(=O)(=O)O)[C@H](O)[C@H]3NS(=O)(=O)O)[C@H](O)[C@H]2O)[C@@H](COS(=O)(=O)O)O[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][O][#C][O][C@@H1][O][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch2][#Branch2][#Branch1][O][C@H1][O][C@H1][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Branch2][Branch2][C][O][C@@H1][O][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch2][=Branch1][C][O][C@H1][O][C@H1][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Branch2][Ring1][=N][O][C@@H1][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][=N][N][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][=N][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Branch1][C][O][C@H1][Ring2][Branch1][S][N][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Branch1][C][O][C@H1][Ring2][=Branch1][S][O][C@@H1][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][O][C@@H1][Ring2][#Branch1][#C][O]
InChI: InChI=1S/C38H59N3O52S7/c1-6(42)39-12-15(44)22(9(81-33(12)56)3-78-96(63,64)65)85-36-19(48)18(47)25(28(90-36)31(52)53)88-34-13(40-94(57,58)59)17(46)24(11(83-34)5-80-98(69,70)71)87-38-27(93-100(75,76)77)20(49)26(29(91-38)32(54)55)89-35-14(41-95(60,61)62)16(45)23(10(84-35)4-79-97(66,67)68)86-37-21(92-99(72,73)74)7(43)2-8(82-37)30(50)51/h2,7,9-29,33-38,40-41,43-49,56H,3-5H2,1H3,(H,39,42)(H,50,51)(H,52,53)(H,54,55)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)/t7-,9+,10+,11+,12+,13+,14+,15+,16+,17+,18+,19+,20-,21+,22+,23+,24+,25-,26-,27+,28+,29+,33-,34+,35+,36+,37-,38+/m0/s1
Topological polar surface area: 914.0
XLogP: -15.3