introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an ammonium ion derivative that is the conjugate acid of pethidine, obtained from the protonation of the piperidine moiety. It is the major microspecies at pH 7.3. It is a conjugate acid of a pethidine.
IUPAC name: ethyl 1-methyl-4-phenylpiperidin-1-ium-4-carboxylate
SMILES: CCOC(=O)C1(c2ccccc2)CC[NH+](C)CC1
SELFIES: [C][C][O][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][NH1+1][Branch1][C][C][C][C][Ring1][=N]
InChI: InChI=1S/C15H21NO2/c1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3/p+1
Topological polar surface area: 30.7
XLogP: 2.5
The molecule is an aromatic ketone that is 1-(2-aminophenyl)decane carrying two oxo substituents at positions 1 and 3. It is a beta-diketone, an aromatic ketone and a substituted aniline.
IUPAC name: 1-(2-aminophenyl)decane-1,3-dione
SMILES: CCCCCCCC(=O)CC(=O)c1ccccc1N
SELFIES: [C][C][C][C][C][C][C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N]
InChI: InChI=1S/C16H23NO2/c1-2-3-4-5-6-9-13(18)12-16(19)14-10-7-8-11-15(14)17/h7-8,10-11H,2-6,9,12,17H2,1H3
Topological polar surface area: 60.2
XLogP: 4.3
The molecule is a dipeptide formed from L-valine and glycine residues. It has a role as a metabolite. It derives from a L-valine and a glycine. It is a tautomer of a Val-Gly zwitterion.
IUPAC name: 2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetic acid
SMILES: CC(C)[C@H](N)C(O)=NCC(=O)O
SELFIES: [C][C][Branch1][C][C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H14N2O3/c1-4(2)6(8)7(12)9-3-5(10)11/h4,6H,3,8H2,1-2H3,(H,9,12)(H,10,11)/t6-/m0/s1
Topological polar surface area: 92.4
XLogP: -2.7
The molecule is an icosanoid anion that is the conjugate base of 5(S),15(R)-DiHETE arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is an icosanoid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion, a hydroxy fatty acid anion and a dihydroxyicosatetraenoate. It is a conjugate base of a 5(S),15(R)-DiHETE.
IUPAC name: (5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate
SMILES: CCCCC[C@@H](O)/C=C/C=C\C/C=C\C=C\[C@@H](O)CCCC(=O)[O-]
SELFIES: [C][C][C][C][C][C@@H1][Branch1][C][O][/C][=C][/C][=C][\C][/C][=C][\C][=C][\C@@H1][Branch1][C][O][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C20H32O4/c1-2-3-9-13-18(21)14-10-7-5-4-6-8-11-15-19(22)16-12-17-20(23)24/h5-8,10-11,14-15,18-19,21-22H,2-4,9,12-13,16-17H2,1H3,(H,23,24)/p-1/b7-5-,8-6-,14-10+,15-11+/t18-,19-/m1/s1
Topological polar surface area: 80.6
XLogP: 4.7
The molecule is the citrate salt of alverine, resulting from the reaction of equimolar amounts of alvarine and citric acid. An antispasmodic that acts directly on intestinal and uterine smooth muscle, it is used in the treatment of irritable bowel syndrome. It has a role as a cholinergic antagonist and an antispasmodic drug. It is a citrate salt and an organoammonium salt. It contains an alverine(1+).
IUPAC name: N-ethyl-3-phenyl-N-(3-phenylpropyl)propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILES: CCN(CCCc1ccccc1)CCCc1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
SELFIES: [C][C][N][Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1].[O][=C][Branch1][C][O][C][C][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H27N.C6H8O7/c1-2-21(17-9-15-19-11-5-3-6-12-19)18-10-16-20-13-7-4-8-14-20;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-8,11-14H,2,9-10,15-18H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
Topological polar surface area: 135.0
The molecule is a disaccharide that is beta-D-glucopyranose in which the hydroxy group at position 6 has been converted to its alpha-D-xylopyranoside. The disaccharide unit of xyloglucan in plant cell-walls. It has a role as a plant metabolite. It is a glycoside and a glycosylglucose. It derives from an alpha-D-xylose and a beta-D-glucose.
IUPAC name: (2R,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
SMILES: O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O
SELFIES: [O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][O][C@H1][Branch2][Ring1][C][C][O][C@H1][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C@H1][Ring2][Ring1][Ring1][O]
InChI: InChI=1S/C11H20O10/c12-3-1-19-11(9(17)5(3)13)20-2-4-6(14)7(15)8(16)10(18)21-4/h3-18H,1-2H2/t3-,4-,5+,6-,7+,8-,9-,10-,11-/m1/s1
Topological polar surface area: 169.0
XLogP: -4.7
The molecule is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It is a lathyrane diterpenoid, an epoxide and an acetate ester.
IUPAC name: [(1R,2R,4R,7S,9R,10E,13R,15S,16S)-13-acetyloxy-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-16-yl] acetate
SMILES: CC(=O)O[C@@H]1[C@@H]2[C@H]3O[C@]3(C)CC[C@H]3[C@@H](/C=C(\C)C(=O)[C@@]2(OC(C)=O)C[C@@H]1C)C3(C)C
SELFIES: [C][C][=Branch1][C][=O][O][C@@H1][C@@H1][C@H1][O][C@][Ring1][Ring1][Branch1][C][C][C][C][C@H1][C@@H1][Branch2][Ring1][O][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][C@@][Ring1][#C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][C@@H1][Ring2][Ring1][=Branch1][C][C][Ring1][S][Branch1][C][C][C]
InChI: InChI=1S/C24H34O6/c1-12-10-17-16(22(17,5)6)8-9-23(7)21(30-23)18-19(28-14(3)25)13(2)11-24(18,20(12)27)29-15(4)26/h10,13,16-19,21H,8-9,11H2,1-7H3/b12-10+/t13-,16-,17+,18+,19-,21+,23+,24+/m0/s1
Topological polar surface area: 82.2
XLogP: 3.6
The molecule is the zwitterion formed from cis-3-hydroxy-L-proline by proton transfer from the carboxy group to the ring nitrogen. It is the predominant species at physiological pH. It is a tautomer of a cis-3-hydroxy-L-proline.
IUPAC name: (2S,3R)-3-hydroxypyrrolidin-1-ium-2-carboxylate
SMILES: O=C(O)[C@H]1NCC[C@H]1O
SELFIES: [O][=C][Branch1][C][O][C@H1][N][C][C][C@H1][Ring1][Branch1][O]
InChI: InChI=1S/C5H9NO3/c7-3-1-2-6-4(3)5(8)9/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1
Topological polar surface area: 77.0
XLogP: -2.5
The molecule is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an 11-([1,1'-biphenyl]-4-yl)undecanoyl group attached to the nitrogen. It derives from an alpha-D-galactose.
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]-11-(4-phenylphenyl)undecanamide
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)CCCCCCCCCCc1ccc(-c2ccccc2)cc1
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][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N]
InChI: InChI=1S/C47H77NO9/c1-2-3-4-5-6-7-8-9-10-14-17-23-28-40(50)43(52)39(35-56-47-46(55)45(54)44(53)41(34-49)57-47)48-42(51)29-24-18-15-12-11-13-16-20-25-36-30-32-38(33-31-36)37-26-21-19-22-27-37/h19,21-22,26-27,30-33,39-41,43-47,49-50,52-55H,2-18,20,23-25,28-29,34-35H2,1H3,(H,48,51)/t39-,40+,41+,43-,44-,45-,46+,47-/m0/s1
Topological polar surface area: 169.0
XLogP: 11.0
The molecule is the conjugate base of S-formylglutathione having anionic carboxy groups and a protonated primary amino group. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a S-formylglutathione.
IUPAC name: (2S)-2-azaniumyl-5-[[(2R)-1-(carboxylatomethylamino)-3-formylsulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate
SMILES: N[C@@H](CCC([O-])=N[C@@H](CSC=O)C(O)=NCC(=O)O)C(=O)O
SELFIES: [N][C@@H1][Branch2][Ring1][#Branch2][C][C][C][Branch1][C][O-1][=N][C@@H1][Branch1][Branch1][C][S][C][=O][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C11H17N3O7S/c12-6(11(20)21)1-2-8(16)14-7(4-22-5-15)10(19)13-3-9(17)18/h5-7H,1-4,12H2,(H,13,19)(H,14,16)(H,17,18)(H,20,21)/p-1/t6-,7-/m0/s1
Topological polar surface area: 209.0
XLogP: -3.0
The molecule is conjugate base of 15-dehydro-prostaglandin E1. It has a role as a human metabolite. It is a conjugate base of a 15-dehydro-prostaglandin E1.
IUPAC name: 7-[(1R,2R,3R)-3-hydroxy-5-oxo-2-[(E)-3-oxooct-1-enyl]cyclopentyl]heptanoate
SMILES: CCCCCC(=O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)[O-]
SELFIES: [C][C][C][C][C][C][=Branch1][C][=O][/C][=C][/C@H1][C@H1][Branch1][C][O][C][C][=Branch1][C][=O][C@@H1][Ring1][#Branch1][C][C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,16-17,19,23H,2-11,14H2,1H3,(H,24,25)/p-1/b13-12+/t16-,17-,19-/m1/s1
Topological polar surface area: 94.5
XLogP: 3.7
The molecule is an peptide anion obtained by deprotonation of the carboxylic acid groups and protonation of the amino group of 11(S),15(S)-dihydroxy-14(R)-(S-glutathionyl)-5(Z),8(Z),12(E)-icosatrienoic acid; major species at pH 7.3. It is a peptide anion and a tricarboxylic acid dianion. It is a conjugate base of an 11(S),15(S)-dihydroxy-14(R)-(S-glutathionyl)-5(Z),8(Z),12(E)-icosatrienoic acid.
IUPAC name: (5Z,8Z,11S,12E,14R,15S)-14-[(2R)-2-[[(4S)-4-azaniumyl-4-carboxylatobutanoyl]amino]-3-(carboxylatomethylamino)-3-oxopropyl]sulfanyl-11,15-dihydroxyicosa-5,8,12-trienoate
SMILES: CCCCC[C@H](O)[C@@H](/C=C/[C@@H](O)C/C=C\C/C=C\CCCC(=O)[O-])SC[C@H](N=C([O-])CC[C@H](N)C(=O)O)C(O)=NCC(=O)O
SELFIES: [C][C][C][C][C][C@H1][Branch1][C][O][C@@H1][Branch2][Ring1][Branch1][/C][=C][/C@@H1][Branch1][C][O][C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O-1][S][C][C@H1][Branch1][P][N][=C][Branch1][C][O-1][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C30H49N3O10S/c1-2-3-9-13-24(35)25(17-15-21(34)12-10-7-5-4-6-8-11-14-27(37)38)44-20-23(29(41)32-19-28(39)40)33-26(36)18-16-22(31)30(42)43/h4,6-7,10,15,17,21-25,34-35H,2-3,5,8-9,11-14,16,18-20,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/p-2/b6-4-,10-7-,17-15+/t21-,22-,23-,24-,25+/m0/s1
Topological polar surface area: 272.0
XLogP: 1.2
The molecule is a thiophene substituted at C-2 by benzoyl and at C-4 by an ethyl group. It has a role as an epitope and a photosensitizing agent. It is a member of thiophenes and an aromatic ketone.
IUPAC name: (5-ethylthiophen-2-yl)-phenylmethanone
SMILES: CCc1ccc(C(=O)c2ccccc2)s1
SELFIES: [C][C][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=N]
InChI: InChI=1S/C13H12OS/c1-2-11-8-9-12(15-11)13(14)10-6-4-3-5-7-10/h3-9H,2H2,1H3
Topological polar surface area: 45.3
XLogP: 4.1
The molecule is a stilbenoid that is the (+)-trans-stereoisomer of epsilon-viniferin, obtained by cyclodimerisation of trans-resveratrol. It is a member of 1-benzofurans, a polyphenol and a stilbenoid. It derives from a trans-resveratrol. It is an enantiomer of a (-)-trans-epsilon-viniferin.
IUPAC name: 5-[(2S,3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol
SMILES: Oc1ccc(/C=C/c2cc(O)cc3c2[C@H](c2cc(O)cc(O)c2)[C@@H](c2ccc(O)cc2)O3)cc1
SELFIES: [O][C][=C][C][=C][Branch2][Ring2][P][/C][=C][/C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C@H1][Branch1][#C][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][P]
InChI: InChI=1S/C28H22O6/c29-20-7-2-16(3-8-20)1-4-18-11-24(33)15-25-26(18)27(19-12-22(31)14-23(32)13-19)28(34-25)17-5-9-21(30)10-6-17/h1-15,27-33H/b4-1+/t27-,28+/m0/s1
Topological polar surface area: 110.0
XLogP: 5.4
The molecule is an amino aldehyde that is L-tyrosine in which the carboxy group has undergone formal redution to give the corrresponding aldehyde It is an amino aldehyde, a member of phenols and a primary amino compound. It is a conjugate base of a L-tyrosinal(1+).
IUPAC name: (2S)-2-amino-3-(4-hydroxyphenyl)propanal
SMILES: N[C@H](C=O)Cc1ccc(O)cc1
SELFIES: [N][C@H1][Branch1][Ring1][C][=O][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C9H11NO2/c10-8(6-11)5-7-1-3-9(12)4-2-7/h1-4,6,8,12H,5,10H2/t8-/m0/s1
Topological polar surface area: 63.3
XLogP: 0.5
The molecule is an ammonium ion resulting from the protonation of the tertiary amino group of AZD1979. A melanin concentrating hormone receptor 1 (MCHr1) antagonist. It has a role as a melanin-concentrating hormone receptor antagonist. It is a conjugate acid of an AZD1979.
IUPAC name: [5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-[3-[4-(2-oxa-6-azoniaspiro[3.3]heptan-6-ylmethyl)phenoxy]azetidin-1-yl]methanone
SMILES: COc1ccc(-c2[nH+]nc(C(=O)N3CC(Oc4ccc(CN5CC6(COC6)C5)cc4)C3)o2)cc1
SELFIES: [C][O][C][=C][C][=C][Branch2][Branch1][Ring1][C][=NH1+1][N][=C][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][#Branch2][O][C][=C][C][=C][Branch1][#C][C][N][C][C][Branch1][=Branch1][C][O][C][Ring1][Ring2][C][Ring1][#Branch1][C][=C][Ring1][=C][C][Ring2][Ring1][Ring1][O][Ring2][Ring1][#Branch2][C][=C][Ring2][Ring1][S]
InChI: InChI=1S/C25H26N4O5/c1-31-19-8-4-18(5-9-19)22-26-27-23(34-22)24(30)29-11-21(12-29)33-20-6-2-17(3-7-20)10-28-13-25(14-28)15-32-16-25/h2-9,21H,10-16H2,1H3/p+1
Topological polar surface area: 91.4
XLogP: 2.0
The molecule is an analogue of PD173955 where the methylmercapto group is replaced by aminomethyl. It is a pyridopyrimidine and a dichlorobenzene. It derives from a PD173955.
IUPAC name: 2-[3-(aminomethyl)anilino]-6-(2,6-dichlorophenyl)-8-methylpyrido[2,3-d]pyrimidin-7-one
SMILES: Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2c[nH]c(=Nc3cccc(CN)c3)nc21
SELFIES: [C][N][C][=Branch1][C][=O][C][Branch1][=N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][=C][C][=C][NH1][C][=Branch1][=C][=N][C][=C][C][=C][C][Branch1][Ring1][C][N][=C][Ring1][Branch2][N][=C][Ring1][#C][Ring2][Ring1][N]
InChI: InChI=1S/C21H17Cl2N5O/c1-28-19-13(9-15(20(28)29)18-16(22)6-3-7-17(18)23)11-25-21(27-19)26-14-5-2-4-12(8-14)10-24/h2-9,11H,10,24H2,1H3,(H,25,26,27)
Topological polar surface area: 84.1
XLogP: 3.8
The molecule is a member of the class of benzofurans that is dibenzo[b,d]furan-3,7-dione bearing two methyl substituents at positions 1 and 9 as well as two 2,4-dihydroxy-6-methylanilino substituents at positions 2 and 8. It is a member of dibenzofurans, a polyphenol, a member of resorcinols, a secondary amino compound and a member of quinomethanes.
IUPAC name: 8-(2,4-dihydroxy-6-methylanilino)-2-(2,4-dihydroxy-6-methylphenyl)imino-7-hydroxy-1,9-dimethyldibenzofuran-3-one
SMILES: CC1=c2c(oc3cc(O)c(Nc4c(C)cc(O)cc4O)c(C)c23)=CC(=O)C1=Nc1c(C)cc(O)cc1O
SELFIES: [C][C][=C][C][Branch2][Ring2][=Branch1][O][C][=C][C][Branch1][C][O][=C][Branch1][P][N][C][=C][Branch1][C][C][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C][Branch1][C][C][=C][Ring2][Ring1][Branch1][Ring2][Ring1][C][=C][C][=Branch1][C][=O][C][Ring2][Ring1][#Branch2][=N][C][=C][Branch1][C][C][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O]
InChI: InChI=1S/C28H24N2O7/c1-11-5-15(31)7-17(33)25(11)29-27-13(3)23-21(9-19(27)35)37-22-10-20(36)28(14(4)24(22)23)30-26-12(2)6-16(32)8-18(26)34/h5-10,29,31-35H,1-4H3
Topological polar surface area: 152.0
XLogP: 3.9
The molecule is a carbodiimide compound having a cyclohexyl substituent on both nitrogen atoms. It has a role as a peptide coupling reagent, an ATP synthase inhibitor and a cross-linking reagent.
SMILES: C(=NC1CCCCC1)=NC1CCCCC1
SELFIES: [C][=Branch1][#Branch2][=N][C][C][C][C][C][C][Ring1][=Branch1][=N][C][C][C][C][C][C][Ring1][=Branch1]
InChI: InChI=1S/C13H22N2/c1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13/h12-13H,1-10H2
Topological polar surface area: 24.7
XLogP: 4.7
The molecule is a dicarboxylic acid anion obtained by deprotonation of both carboxy groups of gibberellin A17. It is a dicarboxylic acid dianion and a gibberellin carboxylic acid anion. It is a conjugate base of a gibberellin A17.
IUPAC name: (1S,2S,3R,4R,8R,9R,12S)-12-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4,8-tricarboxylate
SMILES: C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@]1(C(=O)[O-])CCC[C@@](C)(C(=O)[O-])[C@H]1[C@@H]3C(=O)[O-]
SELFIES: [C][=C][C][C@][C][C@@][Ring1][Branch1][Branch1][C][O][C][C][C@H1][Ring1][#Branch1][C@][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][C][C@@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@H1][Ring1][=N][C@@H1][Ring2][Ring1][Branch1][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C20H26O7/c1-10-8-18-9-19(10,27)7-4-11(18)20(16(25)26)6-3-5-17(2,15(23)24)13(20)12(18)14(21)22/h11-13,27H,1,3-9H2,2H3,(H,21,22)(H,23,24)(H,25,26)/p-3/t11-,12-,13-,17-,18+,19+,20-/m1/s1
Topological polar surface area: 141.0
XLogP: 2.7
The molecule is a D-alpha-amino acid anion which is obtained from (3R)-3-hydroxy-D-aspartic acid by formal deprotonation of both carboxyl groups and protonation of the amino group. It is a D-alpha-amino acid anion and a dicarboxylic acid anion. It is a conjugate base of a (3R)-3-hydroxy-D-aspartic acid. It is an enantiomer of a (3S)-3-hydroxy-L-aspartate(1-).
IUPAC name: (2R,3R)-2-azaniumyl-3-hydroxybutanedioate
SMILES: N[C@@H](C(=O)[O-])[C@@H](O)C(=O)O
SELFIES: [N][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@@H1][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/p-1/t1-,2-/m1/s1
Topological polar surface area: 128.0
XLogP: -3.1
The molecule is an imidazoline that is 4,5-dihydroimidazole bearing a chloromethyl substituent at position 2. It is a member of imidazolines and an organochlorine compound.
IUPAC name: 2-(chloromethyl)-4,5-dihydro-1H-imidazole
SMILES: ClCC1=NCCN1
SELFIES: [Cl][C][C][=N][C][C][N][Ring1][Branch1]
InChI: InChI=1S/C4H7ClN2/c5-3-4-6-1-2-7-4/h1-3H2,(H,6,7)
Topological polar surface area: 24.4
XLogP: -0.2
The molecule is a C50 carotenoid that is an intermediate in the biosyntheses of decaprenoxanthin by Corynebacterium glutamicum and gamma-cyclic sarcinaxanthin by Micrococcus luteus. It has a role as a bacterial metabolite. It is a C50 carotenoid, a primary allylic alcohol and a diol.
IUPAC name: (2E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,34E)-2,8,12,16,21,25,29,35-octamethyl-5,32-bis(prop-1-en-2-yl)hexatriaconta-2,8,10,12,14,16,18,20,22,24,26,28,34-tridecaene-1,36-diol
SMILES: C=C(C)C(C/C=C(\C)CO)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)CCC(C/C=C(\C)CO)C(=C)C
SELFIES: [C][=C][Branch1][C][C][C][Branch1][=Branch2][C][/C][=C][Branch1][C][\C][C][O][C][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][C][C][Branch1][=Branch2][C][/C][=C][Branch1][C][\C][C][O][C][=Branch1][C][=C][C]
InChI: InChI=1S/C50H72O2/c1-39(2)49(35-31-47(11)37-51)33-29-45(9)27-17-25-43(7)23-15-21-41(5)19-13-14-20-42(6)22-16-24-44(8)26-18-28-46(10)30-34-50(40(3)4)36-32-48(12)38-52/h13-28,31-32,49-52H,1,3,29-30,33-38H2,2,4-12H3/b14-13+,21-15+,22-16+,25-17+,26-18+,41-19+,42-20+,43-23+,44-24+,45-27+,46-28+,47-31+,48-32+
Topological polar surface area: 40.5
XLogP: 17.2
The molecule is an organoammonium salt obtained by reaction of gadoteric acid with one equivalent of 1-deoxy-1-(methylamino)-D-glucitol (meglumine). It is used in magnetic resonance imaging (MRI) in brain (intracranial), spine and associated tissues of patients ages 2 years and older, to detect and visualise areas with disruption of the blood brain barrier and/or abnormal vascularity of the central nervous system. It has a role as a MRI contrast agent. It is an organoammonium salt and a gadolinium coordination entity. It contains a gadoterate.
IUPAC name: 2-[4,7-bis(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+);(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
SMILES: CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C([O-])CN1CCN(CC(=O)[O-])CCN(CC(=O)O)CCN(CC(=O)[O-])CC1.[Gd+3]
SELFIES: [C][N][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O].[O][=C][Branch1][C][O-1][C][N][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][C][Ring2][Ring1][Branch2].[Gd+3]
InChI: InChI=1S/C16H28N4O8.C7H17NO5.Gd/c21-13(22)9-17-1-2-18(10-14(23)24)5-6-20(12-16(27)28)8-7-19(4-3-17)11-15(25)26;1-8-2-4(10)6(12)7(13)5(11)3-9;/h1-12H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28);4-13H,2-3H2,1H3;/q;;+3/p-3/t;4-,5+,6+,7+;/m.0./s1
Topological polar surface area: 284.0
The molecule is a sulfonate ester obtained by formal condensation of one of the hydroxy groups of ethylene glycol with sulfonic acid. It is a sulfonate ester and a primary alcohol. It derives from an ethylene glycol.
IUPAC name: 2-hydroxyethyl sulfite
SMILES: O=S([O-])OCCO
SELFIES: [O][=S][Branch1][C][O-1][O][C][C][O]
InChI: InChI=1S/C2H6O4S/c3-1-2-6-7(4)5/h3H,1-2H2,(H,4,5)/p-1
Topological polar surface area: 88.8
XLogP: -1.4
The molecule is the dianion formed by removal of a proton from each of the carboxylic acid groups of cefotetan. It is a conjugate base of a cefotetan.
IUPAC name: (6R,7S)-7-[[4-(2-amino-1-carboxylato-2-oxoethylidene)-1,3-dithietane-2-carbonyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILES: CO[C@@]1(N=C([O-])C2SC(=C(C(N)=O)C(=O)[O-])S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21
SELFIES: [C][O][C@@][Branch2][Ring1][O][N][=C][Branch1][C][O-1][C][S][C][=Branch1][=C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=Branch1][C][=O][O-1][S][Ring1][O][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][S][C@@H1][Ring1][P][Ring2][Ring2][C]
InChI: InChI=1S/C17H17N7O8S4/c1-23-16(20-21-22-23)34-4-5-3-33-15-17(32-2,14(31)24(15)7(5)11(29)30)19-9(26)13-35-12(36-13)6(8(18)25)10(27)28/h13,15H,3-4H2,1-2H3,(H2,18,25)(H,19,26)(H,27,28)(H,29,30)/p-2/t13?,15-,17+/m1/s1
Topological polar surface area: 327.0
XLogP: 0.8
The molecule is the conjugate acid of benzyl cetraxate; major species at pH 7.3. It is a conjugate acid of a benzyl cetraxate.
IUPAC name: [4-[4-(3-oxo-3-phenylmethoxypropyl)phenoxy]carbonylcyclohexyl]methylazanium
SMILES: [NH3+]CC1CCC(C(=O)Oc2ccc(CCC(=O)OCc3ccccc3)cc2)CC1
SELFIES: [NH3+1][C][C][C][C][C][Branch2][Ring1][P][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][P][C][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C][C][C][Ring2][Ring1][O]
InChI: InChI=1S/C24H29NO4/c25-16-19-6-11-21(12-7-19)24(27)29-22-13-8-18(9-14-22)10-15-23(26)28-17-20-4-2-1-3-5-20/h1-5,8-9,13-14,19,21H,6-7,10-12,15-17,25H2/p+1
Topological polar surface area: 80.2
XLogP: 3.7
The molecule is a secondary amino compound that is noradrenaline in which one of the hydrogens attached to the nitrogen is replaced by an isopropyl group. A sympathomimetic acting almost exclusively on beta-adrenergic receptors, it is used (mainly as the hydrochloride salt) as a bronghodilator and heart stimulant for the management of a variety of cardiac disorders. It has a role as a sympathomimetic agent, a beta-adrenergic agonist, a bronchodilator agent and a cardiotonic drug. It is a member of catechols, a secondary amino compound and a secondary alcohol.
IUPAC name: 4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol
SMILES: CC(C)NCC(O)c1ccc(O)c(O)c1
SELFIES: [C][C][Branch1][C][C][N][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2]
InChI: InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3
Topological polar surface area: 72.7
XLogP: -0.6