introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an indole alkaloid that is sarpagan in which the methyl group attached to position 16 has been oxidised to the corresponding aldehyde. It has a role as a plant metabolite. It is an aldehyde, an organic heteropentacyclic compound and an indole alkaloid. It derives from a hydride of a sarpagan.
IUPAC name: (1S,12S,13R,14R,15E)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carbaldehyde
SMILES: C/C=C1/CN2[C@H]3C[C@@H]1[C@@H](C=O)[C@@H]2Cc1c3[nH]c2ccccc12
SELFIES: [C][/C][=C][/C][N][C@H1][C][C@@H1][Ring1][=Branch1][C@@H1][Branch1][Ring1][C][=O][C@@H1][Ring1][Branch2][C][C][=C][Ring1][#Branch2][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]
InChI: InChI=1S/C19H20N2O/c1-2-11-9-21-17-8-14-12-5-3-4-6-16(12)20-19(14)18(21)7-13(11)15(17)10-22/h2-6,10,13,15,17-18,20H,7-9H2,1H3/b11-2-/t13-,15+,17-,18-/m0/s1
Topological polar surface area: 36.1
XLogP: 2.0
The molecule is a lignan that is 5,6,7,8-tetrahydronaphthalen-2-ol substituted by hydroxymethyl groups at positions 6 and 7, a methoxy group at position 3 and a 4-hydroxy-3-methoxyphenyl group at position 8. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a lignan, a polyphenol, a primary alcohol and a member of guaiacols.
IUPAC name: (6R,7R,8S)-8-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-ol
SMILES: COc1cc([C@H]2c3cc(O)c(OC)cc3C[C@@H](CO)[C@@H]2CO)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][Ring1][N][C@H1][C][=C][C][Branch1][C][O][=C][Branch1][Ring1][O][C][C][=C][Ring1][=Branch2][C][C@@H1][Branch1][Ring1][C][O][C@@H1][Ring1][#C][C][O][=C][C][=C][Ring2][Ring1][#Branch1][O]
InChI: InChI=1S/C20H24O6/c1-25-18-6-11(3-4-16(18)23)20-14-8-17(24)19(26-2)7-12(14)5-13(9-21)15(20)10-22/h3-4,6-8,13,15,20-24H,5,9-10H2,1-2H3/t13-,15-,20-/m0/s1
Topological polar surface area: 99.4
XLogP: 2.0
The molecule is an anthraquinone that is 9,10-anthraquinone substituted by a methoxycarbonyl group at position 2. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is an anthraquinone, an aromatic ester and a methyl ester.
IUPAC name: methyl 9,10-dioxoanthracene-2-carboxylate
SMILES: COC(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O
SELFIES: [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=O]
InChI: InChI=1S/C16H10O4/c1-20-16(19)9-6-7-12-13(8-9)15(18)11-5-3-2-4-10(11)14(12)17/h2-8H,1H3
Topological polar surface area: 60.4
XLogP: 3.4
The molecule is a substituted phenothiazine in which the ring nitrogen at position 10 is attached to C-3 of an N,N-dimethylpropanamine moiety. It has a role as a phenothiazine antipsychotic drug, an antiemetic, a dopaminergic antagonist, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor and an anticoronaviral agent. It is a member of phenothiazines, an organochlorine compound and a tertiary amine.
IUPAC name: 3-(2-chlorophenothiazin-10-yl)-N,N-dimethylpropan-1-amine
SMILES: CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21
SELFIES: [C][N][Branch1][C][C][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][#C]
InChI: InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3
Topological polar surface area: 31.8
XLogP: 5.2
The molecule is the D-enantiomer of the alpha-amino acid lysine. It has a role as a bacterial metabolite and a fungal metabolite. It is a lysine and a D-alpha-amino acid. It is a conjugate base of a D-lysinium(1+). It is a conjugate acid of a D-lysinate. It is an enantiomer of a L-lysine.
IUPAC name: (2R)-2,6-diaminohexanoic acid
SMILES: NCCCC[C@@H](N)C(=O)O
SELFIES: [N][C][C][C][C][C@@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m1/s1
Topological polar surface area: 89.3
XLogP: -3.0
The molecule is conjugate base of 5-phospho-D-ribosylamine having an anionic phosphate and a cationic amino group; major species at pH 7.3. It is a conjugate base of a 5-phospho-D-ribosylamine.
IUPAC name: [(2R,3S,4R)-5-azaniumyl-3,4-dihydroxyoxolan-2-yl]methyl phosphate
SMILES: NC1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O
SELFIES: [N][C][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C@@H1][Branch1][C][O][C@H1][Ring1][N][O]
InChI: InChI=1S/C5H12NO7P/c6-5-4(8)3(7)2(13-5)1-12-14(9,10)11/h2-5,7-8H,1,6H2,(H2,9,10,11)/p-1/t2-,3-,4-,5?/m1/s1
Topological polar surface area: 150.0
XLogP: -6.3
The molecule is a nucleotide-sugar oxoanion that is the conjugate base of CMP-8-amino-3,8-dideoxy-alpha-D-manno-oct-2-ulosonic acid; major species at pH 7.3. It is a conjugate base of a CMP-8-amino-3,8-dideoxy-alpha-D-manno-oct-2-ulosonic acid.
IUPAC name: (2S,4R,5R,6R)-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-6-[(1R)-2-azaniumyl-1-hydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate
SMILES: N=c1ccn([C@@H]2O[C@H](COP(=O)(O)O[C@]3(C(=O)[O-])C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CN)O3)[C@@H](O)[C@H]2O)c(O)n1
SELFIES: [N][=C][C][=C][N][Branch2][Branch1][#Branch1][C@@H1][O][C@H1][Branch2][Ring2][Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][N][O][Ring1][#C][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][O][O][C][Branch1][C][O][=N][Ring2][Ring2][Ring1]
InChI: InChI=1S/C17H27N4O14P/c18-4-7(23)13-10(24)6(22)3-17(34-13,15(27)28)35-36(30,31)32-5-8-11(25)12(26)14(33-8)21-2-1-9(19)20-16(21)29/h1-2,6-8,10-14,22-26H,3-5,18H2,(H,27,28)(H,30,31)(H2,19,20,29)/p-1/t6-,7-,8-,10-,11-,12-,13-,14-,17+/m1/s1
Topological polar surface area: 305.0
XLogP: -8.1
The molecule is a six amino acid oligopeptide fragment of the human milk protein, beta-casein. It has a role as a human metabolite. It is a conjugate acid of a beta-casomorphin-6 (human)(1-).
IUPAC name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
SMILES: CC(C)[C@H](N=C(O)[C@H](Cc1ccccc1)N=C(O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(O)=N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)O
SELFIES: [C][C][Branch1][C][C][C@H1][Branch2][Branch1][C][N][=C][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C38H50N6O10/c1-22(2)32(35(50)40-27(16-17-31(46)47)37(52)44-19-7-11-30(44)38(53)54)42-33(48)28(21-23-8-4-3-5-9-23)41-34(49)29-10-6-18-43(29)36(51)26(39)20-24-12-14-25(45)15-13-24/h3-5,8-9,12-15,22,26-30,32,45H,6-7,10-11,16-21,39H2,1-2H3,(H,40,50)(H,41,49)(H,42,48)(H,46,47)(H,53,54)/t26-,27-,28-,29-,30-,32-/m0/s1
Topological polar surface area: 249.0
XLogP: -0.4
The molecule is a extended flavonoid that is 6H,7H-chromeno[4,3-b]chromen-7-one which is substituted by a 2-methylprop-1-en-1-yl group at position 6, a 3-methylbut-2-en-1-yl group at position 11, and hydroxy groups at positions 3, 8, and 10. It is found in the bark of Morus species and has been reported to protect human neuronal cells derived from the human neuroblastoma SH-SY5Y cell line. It has a role as a protective agent and a plant metabolite. It is an organic heterotetracyclic compound, a polyphenol, a chromenochromene, an extended flavonoid and a cyclic ketone.
IUPAC name: 3,8,10-trihydroxy-11-(3-methylbut-2-enyl)-6-(2-methylprop-1-enyl)-6H-chromeno[4,3-b]chromen-7-one
SMILES: CC(C)=CCc1c(O)cc(O)c2c(=O)c3c(oc12)-c1ccc(O)cc1OC3C=C(C)C
SELFIES: [C][C][Branch1][C][C][=C][C][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][O][C][Ring1][=N][=Ring1][#Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][Ring1][=N][C][=C][Branch1][C][C][C]
InChI: InChI=1S/C25H24O6/c1-12(2)5-7-15-17(27)11-18(28)21-23(29)22-20(9-13(3)4)30-19-10-14(26)6-8-16(19)25(22)31-24(15)21/h5-6,8-11,20,26-28H,7H2,1-4H3
Topological polar surface area: 96.2
XLogP: 5.8
The molecule is a racemate composed of equal amounts of (R)- and (S)-proglumide. A non-selective CCK antagonist that was used primarily for treatment of stomach ulcers, but has been replaced by newer drugs. It has a role as a drug metabolite, a xenobiotic metabolite, a cholinergic antagonist, an anti-ulcer drug, a cholecystokinin antagonist, a gastrointestinal drug, a delta-opioid receptor agonist and an opioid analgesic. It contains a (R)-proglumide and a (S)-proglumide.
IUPAC name: 4-benzamido-5-(dipropylamino)-5-oxopentanoic acid
SMILES: CCCN(CCC)C(=O)C(CCC(=O)O)N=C(O)c1ccccc1
SELFIES: [C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C18H26N2O4/c1-3-12-20(13-4-2)18(24)15(10-11-16(21)22)19-17(23)14-8-6-5-7-9-14/h5-9,15H,3-4,10-13H2,1-2H3,(H,19,23)(H,21,22)
Topological polar surface area: 86.7
XLogP: 2.4
The molecule is an N-glycosyl compound that is a metabolite produced by the bacterium Mycoplasma genitalium. It has a role as a Mycoplasma genitalium metabolite. It is a N-glycosyl compound, an aminopyrimidine, a pyrimidone and a ring assembly.
IUPAC name: 4-amino-5-hydroxy-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-oxo-1,6-dihydropyrimidin-6-yl]pyrimidin-2-one
SMILES: CC1=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(O)=NC1c1c(O)c(=N)nc(O)n1[C@H]1C[C@H](O)[C@@H](CO)O1
SELFIES: [C][C][=C][N][Branch1][#C][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][Ring1][Branch2][C][Branch1][C][O][=N][C][Ring1][#C][C][=C][Branch1][C][O][C][=Branch1][C][=N][N][=C][Branch1][C][O][N][Ring1][=Branch2][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][Ring1][Branch2]
InChI: InChI=1S/C19H27N5O9/c1-7-4-23(12-2-8(27)10(5-25)32-12)18(30)21-14(7)15-16(29)17(20)22-19(31)24(15)13-3-9(28)11(6-26)33-13/h4,8-14,25-29H,2-3,5-6H2,1H3,(H,21,30)(H2,20,22,31)/t8-,9-,10+,11+,12+,13+,14?/m0/s1
Topological polar surface area: 211.0
XLogP: -3.1
The molecule is a (10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate that has R configuration at the chiral centre. It is a conjugate base of a (9R,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid. It is an enantiomer of a (9S,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate.
IUPAC name: (9R,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate
SMILES: CC/C=C\C/C=C\C=C\[C@@H](CCCCCCCC(=O)[O-])OO
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][=C][\C@@H1][Branch1][=N][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1][O][O]
InChI: InChI=1S/C18H30O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h3-4,6,8,11,14,17,21H,2,5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/p-1/b4-3-,8-6-,14-11+/t17-/m0/s1
Topological polar surface area: 69.6
XLogP: 5.4
The molecule is a quinolone and a secondary alcohol. It has a role as a beta-adrenergic antagonist, an antihypertensive agent, an antiglaucoma drug, an anti-arrhythmia drug and a sympatholytic agent. It is a conjugate base of a carteolol(1+).
IUPAC name: 5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-1H-quinolin-2-one
SMILES: CC(C)(C)NCC(O)COc1cccc2c1CCC(O)=N2
SELFIES: [C][C][Branch1][C][C][Branch1][C][C][N][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Branch1][C][O][=N][Ring1][#Branch1]
InChI: InChI=1S/C16H24N2O3/c1-16(2,3)17-9-11(19)10-21-14-6-4-5-13-12(14)7-8-15(20)18-13/h4-6,11,17,19H,7-10H2,1-3H3,(H,18,20)
Topological polar surface area: 70.6
XLogP: 1.0
The molecule is a mannose phosphate consisting of beta-D-mannose having a (4S)-4-methylheptacosyl)phosphate group at position 1. Synthetic analogue of beta-D-mannosyl C32-phosphomycoketide.
IUPAC name: [(4S)-4-methylheptacosyl] [(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
SMILES: CCCCCCCCCCCCCCCCCCCCCCC[C@H](C)CCCOP(=O)(O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@H1][Branch1][C][C][C][C][C][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/C34H69O9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-29(2)26-24-27-41-44(39,40)43-34-33(38)32(37)31(36)30(28-35)42-34/h29-38H,3-28H2,1-2H3,(H,39,40)/t29-,30+,31+,32-,33-,34-/m0/s1
Topological polar surface area: 146.0
XLogP: 10.8
The molecule is a 3-acyl-sn-glycerol where alpha-linolenoyl is the 3-acyl group. It is a 1-alpha-linolenoylglycerol and a 3-acyl-sn-glycerol. It is an enantiomer of a 1-alpha-linolenoyl-sn-glycerol.
IUPAC name: [(2R)-2,3-dihydroxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](O)CO
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h3-4,6-7,9-10,20,22-23H,2,5,8,11-19H2,1H3/b4-3-,7-6-,10-9-/t20-/m1/s1
Topological polar surface area: 66.8
XLogP: 5.1
The molecule is the organosulfinic acid arising from oxidation of the sulfhydryl group of L-cysteine. It has a role as a metabotropic glutamate receptor agonist, a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is an organosulfinic acid and a S-substituted L-cysteine. It is a conjugate acid of a 3-sulfino-L-alanine(1-). It is a tautomer of a L-cysteine-S-dioxide.
IUPAC name: (2R)-2-amino-3-sulfinopropanoic acid
SMILES: N[C@@H](CS(=O)O)C(=O)O
SELFIES: [N][C@@H1][Branch1][#Branch1][C][S][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/t2-/m0/s1
Topological polar surface area: 120.0
XLogP: -4.2
The molecule is a member of bilanes. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a preuroporphyrinogen(8-).
IUPAC name: 3-[5-[[3-(2-carboxyethyl)-5-[[3-(2-carboxyethyl)-5-[[3-(2-carboxyethyl)-4-(carboxymethyl)-5-(hydroxymethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxymethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxymethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic acid
SMILES: O=C(O)CCc1c[nH]c(Cc2[nH]c(Cc3[nH]c(Cc4[nH]c(CO)c(CC(=O)O)c4CCC(=O)O)c(CC(=O)O)c3CCC(=O)O)c(CC(=O)O)c2CCC(=O)O)c1CC(=O)O
SELFIES: [O][=C][Branch1][C][O][C][C][C][=C][NH1][C][Branch2][#Branch1][C][C][C][NH1][C][Branch2][Branch1][#Branch1][C][C][NH1][C][Branch2][Ring1][N][C][C][NH1][C][Branch1][Ring1][C][O][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Ring1][O][C][C][C][=Branch1][C][=O][O][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Ring2][Ring1][#Branch2][C][C][C][=Branch1][C][=O][O][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Ring2][Ring2][=Branch2][C][C][C][=Branch1][C][=O][O][=C][Ring2][Branch1][Ring2][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C40H46N4O17/c45-17-32-25(12-40(60)61)21(4-8-36(52)53)29(44-32)15-31-24(11-39(58)59)20(3-7-35(50)51)28(43-31)14-30-23(10-38(56)57)19(2-6-34(48)49)27(42-30)13-26-22(9-37(54)55)18(16-41-26)1-5-33(46)47/h16,41-45H,1-15,17H2,(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)
Topological polar surface area: 382.0
XLogP: -0.9
The molecule is an alpha-D-Galp-(1->3)-D-GalpNAc in which the anomeric centre at the reducing end has alpha-configuration. It is an alpha-D-Galp-(1->3)-D-GalpNAc and a D-Galp-(1->3)-D-GalpNAc.
IUPAC name: N-[(2S,3R,4R,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-4-[(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](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[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][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C14H25NO11/c1-4(18)15-7-12(9(20)6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9+,10+,11-,12-,13+,14-/m1/s1
Topological polar surface area: 198.0
XLogP: -4.2
The molecule is a benzamide obtained via formal condensation of 4-acetamidobenzoic acid and 2-(diethylamino)ethylamine. It has a role as an anti-arrhythmia drug. It is a member of benzamides and a member of acetamides.
IUPAC name: 4-acetamido-N-[2-(diethylamino)ethyl]benzamide
SMILES: CCN(CC)CCNC(=O)c1ccc(N=C(C)O)cc1
SELFIES: [C][C][N][Branch1][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][N][=C][Branch1][C][C][O][C][=C][Ring1][#Branch2]
InChI: InChI=1S/C15H23N3O2/c1-4-18(5-2)11-10-16-15(20)13-6-8-14(9-7-13)17-12(3)19/h6-9H,4-5,10-11H2,1-3H3,(H,16,20)(H,17,19)
Topological polar surface area: 61.4
XLogP: 0.7
The molecule is dianion of 2-methylpropanoyl phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of a 2-methylpropanoyl phosphate.
IUPAC name: 2-methylpropanoyl phosphate
SMILES: CC(C)C(=O)OP(=O)([O-])[O-]
SELFIES: [C][C][Branch1][C][C][C][=Branch1][C][=O][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C4H9O5P/c1-3(2)4(5)9-10(6,7)8/h3H,1-2H3,(H2,6,7,8)/p-2
Topological polar surface area: 89.5
XLogP: -0.6
The molecule is a N-acyl-15-methylhexadecasphinganine in which the acyl group has 17 carbons and 0 double bonds. It is a N-acyl-15-methylhexadecasphinganine and a Cer(d34:0).
IUPAC name: N-[(2S,3R)-1,3-dihydroxy-15-methylhexadecan-2-yl]heptadecanamide
SMILES: CCCCCCCCCCCCCCCCC(O)=N[C@@H](CO)[C@H](O)CCCCCCCCCCCC(C)C
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C34H69NO3/c1-4-5-6-7-8-9-10-11-12-13-17-20-23-26-29-34(38)35-32(30-36)33(37)28-25-22-19-16-14-15-18-21-24-27-31(2)3/h31-33,36-37H,4-30H2,1-3H3,(H,35,38)/t32-,33+/m0/s1
Topological polar surface area: 69.6
XLogP: 13.1
The molecule is a 4-hydroxybenzoate ester resulting from the formal condensation of the carboxy group of 4-hydroxybenzoic acid with methanol. It is the most frequently used antimicrobial preservative in cosmetics. It occurs naturally in several fruits, particularly in blueberries. It has a role as a plant metabolite, an antimicrobial food preservative, a neuroprotective agent and an antifungal agent.
IUPAC name: methyl 4-hydroxybenzoate
SMILES: COC(=O)c1ccc(O)cc1
SELFIES: [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3
Topological polar surface area: 46.5
XLogP: 2.0
The molecule is a triacylglycerol 50:7 in which the acyl groups at positions 1, 2 and 3 are specified as dodecanoyl, (9Z,12Z)-octadecadienoyl and (5Z,8Z,11Z,14Z,17Z)-icosapentaenoyl respectively. It has a role as a human xenobiotic metabolite.
IUPAC name: [(2R)-3-dodecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
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@@H1][Branch2][Ring1][C][C][O][C][=Branch1][C][=O][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][=C][\C][C][C][C][C]
InChI: InChI=1S/C53H88O6/c1-4-7-10-13-16-19-21-23-25-26-28-29-31-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-18-15-12-9-6-3)59-53(56)47-44-41-38-35-32-30-27-24-22-20-17-14-11-8-5-2/h7,10,16-17,19-20,23-25,27-29,34,37,50H,4-6,8-9,11-15,18,21-22,26,30-33,35-36,38-49H2,1-3H3/b10-7-,19-16-,20-17-,25-23-,27-24-,29-28-,37-34-/t50-/m1/s1
Topological polar surface area: 78.9
XLogP: 17.7
The molecule is a monohydroxybenzoic acid consisting of 2-hydroxybenzoic acid having nitro substituents at the 3- and 5-positions. It is used in colorimetric testing for the presence of free carbonyl groups (C=O) in reducing sugars. It has a role as a hapten. It is a C-nitro compound and a monohydroxybenzoic acid. It derives from a salicylic acid.
IUPAC name: 2-hydroxy-3,5-dinitrobenzoic acid
SMILES: O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
SELFIES: [O][=C][Branch1][C][O][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][N][O]
InChI: InChI=1S/C7H4N2O7/c10-6-4(7(11)12)1-3(8(13)14)2-5(6)9(15)16/h1-2,10H,(H,11,12)
Topological polar surface area: 149.0
XLogP: 1.3
The molecule is a C-nucleoside analog that is (2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-carbonitrile substituted by a 4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl group at position 2. It is the active metabolite of remdesivir and exhibits a broad range of inhibitory activity against various RNA viruses including HCV, parainfluenza and SARS-CoV. It has a role as a drug metabolite, an antiviral agent and an anticoronaviral agent. It is a pyrrolotriazine, a nitrile, a C-nucleoside and an aromatic amine.
IUPAC name: (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile
SMILES: N#C[C@@]1(c2ccc3c(N)ncnn23)O[C@H](CO)[C@@H](O)[C@H]1O
SELFIES: [N][#C][C@@][Branch1][P][C][=C][C][=C][C][Branch1][C][N][=N][C][=N][N][Ring1][#Branch2][Ring1][#Branch1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][C][O]
InChI: InChI=1S/C12H13N5O4/c13-4-12(10(20)9(19)7(3-18)21-12)8-2-1-6-11(14)15-5-16-17(6)8/h1-2,5,7,9-10,18-20H,3H2,(H2,14,15,16)/t7-,9-,10-,12+/m1/s1
Topological polar surface area: 150.0
XLogP: -1.4
The molecule is a carboxylic ester obtained by the formal condensation of the 4-carboxy group of (2R)-2-hydroxy-2-{(3R,5R)-2-oxo-5-[(1E,5Z,8Z)-tetradeca-1,5,8-trien-1-yl]tetrahydrofuran-3-yl}butanedioic acid with the hydroxy group of 3-carboxy-2,3-dideoxy-L-threo-pentaric acid. It is a fungal metabolite that acts as an inhibitor of geranylgeranyltransferase type I(GGTase I) of pathogenic fungal species. It has a role as a metabolite, an antifungal agent and an EC 2.5.1.59 (protein geranylgeranyltransferase type I) inhibitor. It is a tetracarboxylic acid, a carboxylic ester and a butan-4-olide. It derives from a pentaric acid.
IUPAC name: (1R,2S)-1-[(3R)-3-carboxy-3-hydroxy-3-[(3R,5R)-2-oxo-5-[(1E,5Z,8Z)-tetradeca-1,5,8-trienyl]oxolan-3-yl]propanoyl]oxypropane-1,2,3-tricarboxylic acid
SMILES: CCCCC/C=C\C/C=C\CC/C=C/[C@H]1C[C@H]([C@](O)(CC(=O)O[C@@H](C(=O)O)[C@H](CC(=O)O)C(=O)O)C(=O)O)C(=O)O1
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][C][/C][=C][/C@H1][C][C@H1][Branch2][Ring2][=Branch2][C@][Branch1][C][O][Branch2][Ring1][=N][C][C][=Branch1][C][=O][O][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][Ring2][Ring1][O]
InChI: InChI=1S/C28H38O13/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-15-20(26(36)40-18)28(39,27(37)38)17-22(31)41-23(25(34)35)19(24(32)33)16-21(29)30/h6-7,9-10,13-14,18-20,23,39H,2-5,8,11-12,15-17H2,1H3,(H,29,30)(H,32,33)(H,34,35)(H,37,38)/b7-6-,10-9-,14-13+/t18-,19-,20-,23+,28+/m0/s1
Topological polar surface area: 222.0
XLogP: 3.2