introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a myo-inositol cyclic phosphate that is the 1,2-cyclic phosphate derivative of 1D-myo-inositol. It has a role as an epitope. It derives from a myo-inositol. It is a conjugate acid of a 1D-myo-inositol 1,2-cyclic phosphate(1-).
IUPAC name: (3aS,4R,5S,6S,7R,7aR)-2-hydroxy-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaphosphole-4,5,6,7-tetrol
SMILES: O=P1(O)O[C@@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O1
SELFIES: [O][=P][Branch1][C][O][O][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][Ring1][=C]
InChI: InChI=1S/C6H11O8P/c7-1-2(8)4(10)6-5(3(1)9)13-15(11,12)14-6/h1-10H,(H,11,12)/t1-,2-,3+,4+,5-,6+/m0/s1
Topological polar surface area: 137.0
XLogP: -3.8
The molecule is a platinum coordination entity consisting of 5,6-dimethyl-1,10-phenanthroline and 1S,2S-diaminocyclohexane moieties bound via their nitrogen atoms to a central platinum atom. It has a role as an antineoplastic agent. It is a platinum coordination entity and an organic cation.
IUPAC name: (1S,2S)-cyclohexane-1,2-diamine;5,6-dimethyl-1,10-phenanthroline;platinum
SMILES: Cc1c(C)c2cccnc2c2ncccc12.N[C@H]1CCCC[C@@H]1N.[Pt]
SELFIES: [C][C][=C][Branch1][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][Ring1][#C][Ring1][=Branch1].[N][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][N].[Pt]
InChI: InChI=1S/C14H12N2.C6H14N2.Pt/c1-9-10(2)12-6-4-8-16-14(12)13-11(9)5-3-7-15-13;7-5-3-1-2-4-6(5)8;/h3-8H,1-2H3;5-6H,1-4,7-8H2;/t;5-,6-;/m.0./s1
Topological polar surface area: 77.8
The molecule is an octose sugar sometimes found in Gram-negative bacteria as a lipopolysaccharide constituent, in combination with its 3-deoxy derivative (alpha-D-Kdo). It is a carbohydrate acid, an aldooctose and a monocarboxylic acid.
IUPAC name: (2R,3S,4S,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-2,3,4,5-tetrahydroxyoxane-2-carboxylic acid
SMILES: O=C(O)[C@]1(O)O[C@H]([C@H](O)CO)[C@H](O)[C@H](O)[C@@H]1O
SELFIES: [O][=C][Branch1][C][O][C@][Branch1][C][O][O][C@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][=N][O]
InChI: InChI=1S/C8H14O9/c9-1-2(10)5-3(11)4(12)6(13)8(16,17-5)7(14)15/h2-6,9-13,16H,1H2,(H,14,15)/t2-,3-,4+,5-,6+,8-/m1/s1
Topological polar surface area: 168.0
XLogP: -3.3
The molecule is a 5-methyl-1-phenyl-3,4,5,6-tetrahydro-1H-2,5-benzoxazocine that has (S)-configuration (the racemate is a non-opioid analgesic drug). It is a conjugate base of a (S)-nefopam(1+). It is an enantiomer of a (R)-nefopam.
IUPAC name: (1S)-5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine
SMILES: CN1CCO[C@@H](c2ccccc2)c2ccccc2C1
SELFIES: [C][N][C][C][O][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C]
InChI: InChI=1S/C17H19NO/c1-18-11-12-19-17(14-7-3-2-4-8-14)16-10-6-5-9-15(16)13-18/h2-10,17H,11-13H2,1H3/t17-/m0/s1
Topological polar surface area: 12.5
XLogP: 2.9
The molecule is a lysine derivative in which the N(epsilon) of the amino acid carries a 2-carboxyethyl group. It is a lysine derivative and a non-proteinogenic alpha-amino acid.
IUPAC name: 2-amino-6-(2-carboxyethylamino)hexanoic acid
SMILES: NC(CCCCNCCC(=O)O)C(=O)O
SELFIES: [N][C][Branch1][=N][C][C][C][C][N][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H18N2O4/c10-7(9(14)15)3-1-2-5-11-6-4-8(12)13/h7,11H,1-6,10H2,(H,12,13)(H,14,15)
Topological polar surface area: 113.0
XLogP: -5.3
The molecule is an anionic phospholipid obtained by deprotonation of the carboxy and phosphate groups of N-hexadecanoyl-O-(1-octadecanoyl-2-oleoyl-sn-glycero-3-phospho)-L-serine; major species at pH 7.3. It is an anionic phospholipid and a monocarboxylic acid anion. It derives from a 1-stearoyl-2-oleoyl-sn-glycero-3-phosphoserine(1-). It is a conjugate base of a N-hexadecanoyl-O-(1-octadecanoyl-2-oleoyl-sn-glycero-3-phospho)-L-serine.
IUPAC name: (2S)-2-(hexadecanoylamino)-3-[[(2R)-3-octadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]-oxidophosphoryl]oxypropanoate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](N=C([O-])CCCCCCCCCCCCCCC)C(=O)[O-]
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][Branch2][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][Branch2][Ring1][Branch1][N][=C][Branch1][C][O-1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C58H110NO11P/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-56(61)67-50-53(70-57(62)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2)51-68-71(65,66)69-52-54(58(63)64)59-55(60)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3/h26,28,53-54H,4-25,27,29-52H2,1-3H3,(H,59,60)(H,63,64)(H,65,66)/p-2/b28-26-/t53-,54+/m1/s1
Topological polar surface area: 180.0
XLogP: 21.6
The molecule is an acetate ester that is eugenol acetate substituted by an acetoxy group at position 1. It has a role as a plant metabolite. It is an acetate ester, a phenylpropanoid and a monomethoxybenzene. It derives from a eugenol.
IUPAC name: [4-[(1S)-1-acetyloxyprop-2-enyl]-2-methoxyphenyl] acetate
SMILES: C=C[C@H](OC(C)=O)c1ccc(OC(C)=O)c(OC)c1
SELFIES: [C][=C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][Branch1][Ring1][O][C][=C][Ring1][N]
InChI: InChI=1S/C14H16O5/c1-5-12(18-9(2)15)11-6-7-13(19-10(3)16)14(8-11)17-4/h5-8,12H,1H2,2-4H3/t12-/m0/s1
Topological polar surface area: 61.8
XLogP: 2.2
The molecule is a dihydroxy- and monomethoxy-flavone in which the hydroxy groups are positioned at C-5 and C-7 and the methoxy group is at C-8. It has a role as a cyclooxygenase 2 inhibitor, an antineoplastic agent, an angiogenesis inhibitor and a plant metabolite. It is a dihydroxyflavone and a monomethoxyflavone. It is a conjugate acid of a wogonin(1-).
IUPAC name: 5,7-dihydroxy-8-methoxy-2-phenylchromen-4-one
SMILES: COc1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12
SELFIES: [C][O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][C][=Branch1][C][=O][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring2][Ring1][Ring1][=Ring1][=N]
InChI: InChI=1S/C16H12O5/c1-20-15-12(19)7-10(17)14-11(18)8-13(21-16(14)15)9-5-3-2-4-6-9/h2-8,17,19H,1H3
Topological polar surface area: 76.0
XLogP: 3.0
The molecule is the meso-form of nordihydroguaiaretic acid. An antioxidant found in the creosote bush, Larrea divaricata, it is a potent lipoxygenase inhibitor that interferes with arachidonic acid metabolism. It also inhibits (though to a lesser extent) formyltetrahydrofolate synthetase, carboxylesterase, and cyclooxygenase. It has a role as an antineoplastic agent, a lipoxygenase inhibitor, a hypoglycemic agent and a metabolite.
IUPAC name: 4-[(2S,3R)-4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol
SMILES: C[C@H](Cc1ccc(O)c(O)c1)[C@@H](C)Cc1ccc(O)c(O)c1
SELFIES: [C][C@H1][Branch1][S][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C@@H1][Branch1][C][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2]
InChI: InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3/t11-,12+
Topological polar surface area: 80.9
XLogP: 4.3
The molecule is a hydrochloride salt prepared from N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide and two equivalents of hydrogen chloride. It has a role as an EC 2.7.11.11 (cAMP-dependent protein kinase) inhibitor. It contains a N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide(2+).
IUPAC name: N-[2-[3-(4-bromophenyl)prop-2-enylamino]ethyl]isoquinoline-5-sulfonamide;dihydrochloride
SMILES: Cl.Cl.O=S(=O)(NCCNCC=Cc1ccc(Br)cc1)c1cccc2cnccc12
SELFIES: [Cl].[Cl].[O][=S][=Branch1][C][=O][Branch2][Ring1][Ring1][N][C][C][N][C][C][=C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][N][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1]
InChI: InChI=1S/C20H20BrN3O2S.2ClH/c21-18-8-6-16(7-9-18)3-2-11-22-13-14-24-27(25,26)20-5-1-4-17-15-23-12-10-19(17)20;;/h1-10,12,15,22,24H,11,13-14H2;2*1H
Topological polar surface area: 79.5
The molecule is the hydrochloride salt of cyclopentolate. It is used to produce mydriasis (excessive dilation of the pupil) and cycloplegia (paralysis of the ciliary muscle of the eye) for opthalmic diagnostic procedures. It acts more quickly than atropine and has a shorter duration of action. It has a role as a mydriatic agent, a parasympatholytic, a diagnostic agent and a muscarinic antagonist. It contains a cyclopentolate.
IUPAC name: 2-(dimethylamino)ethyl 2-(1-hydroxycyclopentyl)-2-phenylacetate;hydrochloride
SMILES: CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1.Cl
SELFIES: [C][N][Branch1][C][C][C][C][O][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][C][C][C][Ring1][=Branch1].[Cl]
InChI: InChI=1S/C17H25NO3.ClH/c1-18(2)12-13-21-16(19)15(14-8-4-3-5-9-14)17(20)10-6-7-11-17;/h3-5,8-9,15,20H,6-7,10-13H2,1-2H3;1H
Topological polar surface area: 49.8
The molecule is an aryl sulfide that is thioanisole in which the hydrogen at the para position has been replaced by a methyl group. It is an aryl sulfide and a member of toluenes.
IUPAC name: 1-methyl-4-methylsulfanylbenzene
SMILES: CSc1ccc(C)cc1
SELFIES: [C][S][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C8H10S/c1-7-3-5-8(9-2)6-4-7/h3-6H,1-2H3
Topological polar surface area: 25.3
XLogP: 3.2
The molecule is dianion of N-phosphotaurocyamine arising from deprotonation of phosphoramidate and sulfonate OH groups and protonation of the guanidino group; major species at pH 7.3. It is a conjugate base of a N-phosphotaurocyamine.
IUPAC name: 2-[amino-(phosphonatoamino)methylidene]azaniumylethanesulfonate
SMILES: N=C(NCCS(=O)(=O)O)NP(=O)([O-])[O-]
SELFIES: [N][=C][Branch1][N][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][N][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C3H10N3O6PS/c4-3(6-13(7,8)9)5-1-2-14(10,11)12/h1-2H2,(H,10,11,12)(H5,4,5,6,7,8,9)/p-2
Topological polar surface area: 181.0
XLogP: -3.9
The molecule is a dihydroxyflavone that is the 5-deoxy-derivative of 4',5,7-trihydroxy-3'-methoxyflavone (chrysoeriol). It has a role as a plant metabolite. It is a dihydroxyflavone and a monomethoxyflavone. It derives from a 4',5,7-trihydroxy-3'-methoxyflavone.
IUPAC name: 7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
SMILES: COc1cc(-c2cc(=O)c3ccc(O)cc3o2)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][Ring1][Branch1][C][=C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][Ring1][N][=C][C][=C][Ring2][Ring1][C][O]
InChI: InChI=1S/C16H12O5/c1-20-16-6-9(2-5-12(16)18)14-8-13(19)11-4-3-10(17)7-15(11)21-14/h2-8,17-18H,1H3
Topological polar surface area: 76.0
XLogP: 3.2
The molecule is an aliphatic aldoxime resulting from the formal condensation of 4-(methylsulfanyl)butanal with hydroxylamine. It is an aliphatic aldoxime and a methyl sulfide.
IUPAC name: N-(4-methylsulfanylbutylidene)hydroxylamine
SMILES: CSCCCC=NO
SELFIES: [C][S][C][C][C][C][=N][O]
InChI: InChI=1S/C5H11NOS/c1-8-5-3-2-4-6-7/h4,7H,2-3,5H2,1H3
Topological polar surface area: 57.9
XLogP: 0.9
The molecule is a polycyclic cage compound isolated from Streptomyces platensis. It has a role as a bacterial metabolite. It is a cyclic ether, a cyclic ketone, a polycyclic cage, a member of resorcinols, a primary alcohol, a benzoate ester, an aromatic amide and a monocarboxylic acid amide. It derives from a platensimycin.
IUPAC name: methyl 2,4-dihydroxy-3-[3-[(1S,5S,6R,7S,9S,10S)-9-(hydroxymethyl)-5-methyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]benzoate
SMILES: COC(=O)c1ccc(O)c(N=C(O)CC[C@]2(C)C(=O)C=C[C@]34C[C@H]5C[C@H](O[C@@]5(CO)C3)[C@H]42)c1O
SELFIES: [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring2][=Branch2][N][=C][Branch1][C][O][C][C][C@][Branch1][C][C][C][=Branch1][C][=O][C][=C][C@][C][C@H1][C][C@H1][Branch1][N][O][C@@][Ring1][Branch1][Branch1][Ring1][C][O][C][Ring1][#Branch2][C@H1][Ring1][O][Ring1][P][=C][Ring2][Ring1][=N][O]
InChI: InChI=1S/C25H29NO8/c1-23(7-6-18(30)26-19-15(28)4-3-14(20(19)31)22(32)33-2)17(29)5-8-24-10-13-9-16(21(23)24)34-25(13,11-24)12-27/h3-5,8,13,16,21,27-28,31H,6-7,9-12H2,1-2H3,(H,26,30)/t13-,16+,21+,23-,24+,25-/m1/s1
Topological polar surface area: 142.0
XLogP: 1.6
The molecule is an anthracycline antibiotic that is 13-deoxycarminomycin substituted at position 10 by a carboxy group. It is an aminoglycoside, an anthracycline antibiotic, a deoxy hexoside, a monosaccharide derivative, a hydroxy monocarboxylic acid and a member of p-quinones. It derives from a carminomycin. It is a tautomer of a 10-carboxy-13-deoxycarminomycin zwitterion.
IUPAC name: (1R,2R,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylic acid
SMILES: CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)c2c(O)c3c(c(O)c2[C@H]1C(=O)O)C(=O)c1cccc(O)c1C3=O
SELFIES: [C][C][C@@][Branch1][C][O][C][C@H1][Branch2][Ring1][Ring1][O][C@H1][C][C@H1][Branch1][C][N][C@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][=Branch2][C][=C][Branch1][C][O][C][=C][Branch1][P][C][Branch1][C][O][=C][Ring1][Branch2][C@H1][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][Ring2][Ring1][Ring1][=O]
InChI: InChI=1S/C27H29NO11/c1-3-27(37)8-13(39-14-7-11(28)21(30)9(2)38-14)16-17(20(27)26(35)36)25(34)18-19(24(16)33)23(32)15-10(22(18)31)5-4-6-12(15)29/h4-6,9,11,13-14,20-21,29-30,33-34,37H,3,7-8,28H2,1-2H3,(H,35,36)/t9-,11-,13-,14-,20-,21+,27+/m0/s1
Topological polar surface area: 217.0
XLogP: 0.2
The molecule is a glycosylglucose derivative that consists of beta-D-glucose having a 3-sulfated beta-D-galactosyl residue attached at position 4. It has a role as an epitope. It is a glycosylglucose derivative and an oligosaccharide sulfate.
IUPAC name: [(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl] hydrogen sulfate
SMILES: O=S(=O)(O)O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@@H]1O
SELFIES: [O][=S][=Branch1][C][=O][Branch1][C][O][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Branch2][Ring1][Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][O][C@@H1][Ring1][=Branch2][C][O][C@@H1][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C12H22O14S/c13-1-3-5(15)10(26-27(20,21)22)8(18)12(24-3)25-9-4(2-14)23-11(19)7(17)6(9)16/h3-19H,1-2H2,(H,20,21,22)/t3-,4-,5+,6-,7-,8-,9-,10+,11-,12+/m1/s1
Topological polar surface area: 241.0
XLogP: -5.1
The molecule is a thiouridine that is 2-thiouridine bearing an additional methoxycarbonylmethyl substituent at position 5 on the thiouracil ring. It is a thiouridine and a methyl ester.
IUPAC name: methyl 2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]acetate
SMILES: COC(=O)Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=S)nc1O
SELFIES: [C][O][C][=Branch1][C][=O][C][C][=C][N][Branch1][S][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C][=Branch1][C][=S][N][=C][Ring1][S][O]
InChI: InChI=1S/C12H16N2O7S/c1-20-7(16)2-5-3-14(12(22)13-10(5)19)11-9(18)8(17)6(4-15)21-11/h3,6,8-9,11,15,17-18H,2,4H2,1H3,(H,13,19,22)/t6-,8-,9-,11-/m1/s1
Topological polar surface area: 161.0
XLogP: -1.9
The molecule is a monocarboxylic acid that is phenylacetic acid substituted by a piperidin-2-yl group at position 2. It is a metabolite of the drug methylphenidate. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a monocarboxylic acid and a member of piperidines.
IUPAC name: 2-phenyl-2-piperidin-2-ylacetic acid
SMILES: O=C(O)C(c1ccccc1)C1CCCCN1
SELFIES: [O][=C][Branch1][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][N][Ring1][=Branch1]
InChI: InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16)
Topological polar surface area: 49.3
XLogP: -2.4
The molecule is a primary ammonium ion obtained by protonation of the amino function of beta-aminopropionitrile. It is a conjugate acid of a beta-aminopropionitrile.
IUPAC name: 2-cyanoethylazanium
SMILES: N#CCC[NH3+]
SELFIES: [N][#C][C][C][NH3+1]
InChI: InChI=1S/C3H6N2/c4-2-1-3-5/h1-2,4H2/p+1
Topological polar surface area: 51.4
XLogP: -1.0
The molecule is a 1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol that is the R-enantiomer of SKF 38393. It is a conjugate base of a (R)-SKF 38393(1+). It is an enantiomer of a (S)-SKF 38393.
IUPAC name: (5R)-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol
SMILES: Oc1cc2c(cc1O)[C@@H](c1ccccc1)CNCC2
SELFIES: [O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][Ring1][S]
InChI: InChI=1S/C16H17NO2/c18-15-8-12-6-7-17-10-14(13(12)9-16(15)19)11-4-2-1-3-5-11/h1-5,8-9,14,17-19H,6-7,10H2/t14-/m1/s1
Topological polar surface area: 52.5
XLogP: 2.5
The molecule is a hydroxycoumarin that is novobiocic acid lacking the 8-methyl group. It has a role as a metabolite. It is a member of benzamides, a hydroxycoumarin and a polyphenol. It is a conjugate acid of an 8-desmethylnovobiocic acid(1-).
IUPAC name: N-(4,7-dihydroxy-2-oxochromen-3-yl)-4-hydroxy-3-(3-methylbut-2-enyl)benzamide
SMILES: CC(C)=CCc1cc(C(=O)Nc2c(O)c3ccc(O)cc3oc2=O)ccc1O
SELFIES: [C][C][Branch1][C][C][=C][C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][=C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][Ring1][N][=O][=C][C][=C][Ring2][Ring1][=Branch1][O]
InChI: InChI=1S/C21H19NO6/c1-11(2)3-4-12-9-13(5-8-16(12)24)20(26)22-18-19(25)15-7-6-14(23)10-17(15)28-21(18)27/h3,5-10,23-25H,4H2,1-2H3,(H,22,26)
Topological polar surface area: 116.0
XLogP: 3.5
The molecule is an adenosine 5'-phosphate that is the monohexadecyl ester of AMP. It has a role as a fungicide and an EC 6.2.1.3 (long-chain-fatty-acid--CoA ligase) inhibitor. It is an adenosine 5'-phosphate and a purine ribonucleoside 5'-monophosphate.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hexadecyl hydrogen phosphate
SMILES: CCCCCCCCCCCCCCCCOP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O]
InChI: InChI=1S/C26H46N5O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-36-39(34,35)37-17-20-22(32)23(33)26(38-20)31-19-30-21-24(27)28-18-29-25(21)31/h18-20,22-23,26,32-33H,2-17H2,1H3,(H,34,35)(H2,27,28,29)/t20-,22-,23-,26-/m1/s1
Topological polar surface area: 175.0
XLogP: 4.8
The molecule is the hydrochloride salt of promethazine. It has a role as an antipruritic drug, a H1-receptor antagonist, a local anaesthetic, an antiemetic, a sedative, an anti-allergic agent and an anticoronaviral agent. It contains a promethazine(1+).
IUPAC name: N,N-dimethyl-1-phenothiazin-10-ylpropan-2-amine;hydrochloride
SMILES: CC(CN1c2ccccc2Sc2ccccc21)N(C)C.Cl
SELFIES: [C][C][Branch2][Ring1][=Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C][N][Branch1][C][C][C].[Cl]
InChI: InChI=1S/C17H20N2S.ClH/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19;/h4-11,13H,12H2,1-3H3;1H
Topological polar surface area: 31.8
The molecule is a L-galactose 1-phosphate compound having beta-configuration about the anomeric centre. It derives from a beta-L-galactose. It is a conjugate acid of a beta-L-galactose 1-phosphate(2-).
IUPAC name: [(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate
SMILES: O=P(O)(O)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][=P][Branch1][C][O][Branch1][C][O][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/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4+,5-,6+/m0/s1
Topological polar surface area: 157.0
XLogP: -3.8
The molecule is an organobromine compound that is fluoranthene in which the hydrogens at positions 7 and 10 are substituted by 4-bromophenyl groups, while those at positions 8 and 9 are substituted by nonyl and octyl groups, respectively. It derives from a hydride of a fluoranthene.
IUPAC name: 7,10-bis(4-bromophenyl)-8-nonyl-9-octylfluoranthene
SMILES: CCCCCCCCCc1c(CCCCCCCC)c(-c2ccc(Br)cc2)c2c(c1-c1ccc(Br)cc1)-c1cccc3cccc-2c13
SELFIES: [C][C][C][C][C][C][C][C][C][C][=C][Branch1][=Branch2][C][C][C][C][C][C][C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=C][C][=Branch1][S][=C][Ring2][Ring1][Branch1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][C][=C][C][Ring2][Ring1][Ring1][=C][Ring1][#Branch2][Ring1][=Branch1]
InChI: InChI=1S/C45H50Br2/c1-3-5-7-9-11-13-15-21-38-37(20-14-12-10-8-6-4-2)42(33-24-28-35(46)29-25-33)44-39-22-16-18-32-19-17-23-40(41(32)39)45(44)43(38)34-26-30-36(47)31-27-34/h16-19,22-31H,3-15,20-21H2,1-2H3
Topological polar surface area: 0.0
XLogP: 17.8
The molecule is an indolylmethylglucosinolic acid that is glucobrassicin bearing an additional sulfo group on the indole nitrogen. It is an indolyl carbohydrate and an indolylmethylglucosinolic acid. It derives from a glucobrassicin. It is a conjugate acid of a sulfoglucobrassicin(1-).
IUPAC name: 3-[(2Z)-2-sulfooxyimino-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]indole-1-sulfonic acid
SMILES: O=S(=O)(O)O/N=C(/Cc1cn(S(=O)(=O)O)c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [O][=S][=Branch1][C][=O][Branch1][C][O][O][/N][=C][Branch2][Ring1][=Branch2][/C][C][=C][N][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=N][Ring1][=Branch1][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/C16H20N2O12S3/c19-7-11-13(20)14(21)15(22)16(29-11)31-12(17-30-33(26,27)28)5-8-6-18(32(23,24)25)10-4-2-1-3-9(8)10/h1-4,6,11,13-16,19-22H,5,7H2,(H,23,24,25)(H,26,27,28)/b17-12-/t11-,13-,14+,15-,16+/m1/s1
Topological polar surface area: 268.0
XLogP: -1.0
The molecule is a glycosylgalactose consisting of beta-D-glucopyranose and alpha-D-galactopyranose residues joined in sequence by a (1->3) glycosidic bond. It derives from a beta-D-glucose and an alpha-D-galactose.
IUPAC name: (2S,3R,4S,5S,6R)-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,5-triol
SMILES: OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O
SELFIES: [O][C][C@H1][O][C@H1][Branch1][C][O][C@H1][Branch1][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][Ring2][O]
InChI: InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5-,6+,7+,8-,9-,10+,11+,12+/m1/s1
Topological polar surface area: 190.0
XLogP: -4.2
The molecule is a dipeptide obtained by formal condensation of the carboxy group of L-phenylalanine with the amino group of L-lysine. It derives from a L-phenylalanine and a L-lysine.
IUPAC name: (2S)-6-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoic acid
SMILES: NCCCC[C@H](N=C(O)[C@@H](N)Cc1ccccc1)C(=O)O
SELFIES: [N][C][C][C][C][C@H1][Branch2][Ring1][Ring1][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C15H23N3O3/c16-9-5-4-8-13(15(20)21)18-14(19)12(17)10-11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10,16-17H2,(H,18,19)(H,20,21)/t12-,13-/m0/s1
Topological polar surface area: 118.0
XLogP: -2.7