introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is the organosulfate oxoanion formed by deprotonation of the sulfo group in beta-D-GlcpNAc-(1->4)-alpha-D-Glcp2Ac6SOPr. It is a conjugate base of a beta-D-GlcpNAc-(1->4)-alpha-D-Glcp2Ac6SOPr.
IUPAC name: [(2R,3S,4S,5R,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-acetyloxy-4-hydroxy-6-propoxyoxan-2-yl]methyl sulfate
SMILES: CCCO[C@@H]1O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@H](O)[C@H]1OC(C)=O
SELFIES: [C][C][C][O][C@@H1][O][C@H1][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Branch2][Ring1][#Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][N][=C][Branch1][C][C][O-1][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][N][O][C][Branch1][C][C][=O]
InChI: InChI=1S/C19H33NO15S/c1-4-5-30-19-17(32-9(3)23)15(26)16(11(34-19)7-31-36(27,28)29)35-18-12(20-8(2)22)14(25)13(24)10(6-21)33-18/h10-19,21,24-26H,4-7H2,1-3H3,(H,20,22)(H,27,28,29)/p-1/t10-,11-,12-,13-,14-,15+,16-,17-,18+,19-/m1/s1
Topological polar surface area: 248.0
XLogP: -3.2
The molecule is a galactonate compound having D-configuration. It has a role as a human metabolite. It is a conjugate base of a D-galactonic acid. It is an enantiomer of a L-galactonate.
IUPAC name: (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanoate
SMILES: O=C([O-])[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO
SELFIES: [O][=C][Branch1][C][O-1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3+,4+,5-/m1/s1
Topological polar surface area: 141.0
XLogP: -2.7
The molecule is a fifteen-membered glycopeptide comprising glycyl, isoleucyl, alanyl, glycyl, phenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence. It has a role as an epitope.
IUPAC name: (4S)-4-[[2-[[(2S,5R)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]acetyl]amino]-5-[[(2S)-5-amino-1-[[2-[(2S)-2-[[(2S)-6-amino-1-[[2-[[(2S)-4-carboxy-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
SMILES: CC[C@H](C)[C@H](N=C(O)CN)C(O)=N[C@@H](C)C(O)=NCC(O)=N[C@@H](Cc1ccccc1)C(O)=N[C@@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(O)=NCC(O)=N[C@@H](CCC(=O)O)C(O)=N[C@@H](CCC(=N)O)C(O)=NCC(=O)N1CCC[C@H]1C(O)=N[C@@H](CCCCN)C(O)=NCC(O)=N[C@@H](CCC(=O)O)C(O)=N[C@H](C(=O)O)[C@@H](C)O
SELFIES: [C][C][C@H1][Branch1][C][C][C@H1][Branch1][Branch2][N][=C][Branch1][C][O][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][N][C][C][C@H1][Branch1][Ring1][C][N][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][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=N][O][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][O]
InChI: InChI=1S/C70H112N18O28/c1-5-34(2)55(86-48(92)28-73)68(112)79-35(3)60(104)75-29-51(95)82-44(26-37-12-7-6-8-13-37)66(110)84-40(17-16-38(27-72)115-70-59(103)58(102)57(101)46(33-89)116-70)62(106)77-31-49(93)80-42(19-22-53(97)98)64(108)83-41(18-21-47(74)91)63(107)78-32-52(96)88-25-11-15-45(88)67(111)85-39(14-9-10-24-71)61(105)76-30-50(94)81-43(20-23-54(99)100)65(109)87-56(36(4)90)69(113)114/h6-8,12-13,34-36,38-46,55-59,70,89-90,101-103H,5,9-11,14-33,71-73H2,1-4H3,(H2,74,91)(H,75,104)(H,76,105)(H,77,106)(H,78,107)(H,79,112)(H,80,93)(H,81,94)(H,82,95)(H,83,108)(H,84,110)(H,85,111)(H,86,92)(H,87,109)(H,97,98)(H,99,100)(H,113,114)/t34-,35-,36+,38+,39-,40-,41-,42-,43-,44-,45-,46+,55-,56-,57-,58-,59+,70+/m0/s1
Topological polar surface area: 751.0
XLogP: -15.7
The molecule is a 2-oxo monocarboxylic acid anion that is the conjugate base of 2-oxopentanoic acid, obtained by deprotonation of the carboxy group. It is a 2-oxo monocarboxylic acid anion and a member of oxopentanoates. It derives from a valerate. It is a conjugate base of a 2-oxopentanoic acid.
IUPAC name: 2-oxopentanoate
SMILES: CCCC(=O)C(=O)[O-]
SELFIES: [C][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C5H8O3/c1-2-3-4(6)5(7)8/h2-3H2,1H3,(H,7,8)/p-1
Topological polar surface area: 57.2
XLogP: 1.1
The molecule is a leukotriene that is (5S,7E,9E,11Z)-5-hydroxyicosa-7,9,11-trienoic acid in which an L-cysteinylglycinyl group is attached at position 6R via a sulfide linkage. It has a role as a mouse metabolite, a rat metabolite and a xenobiotic metabolite. It is a leukotriene, an organic sulfide and a dipeptide.
IUPAC name: (5S,6R,7E,9E,11Z)-6-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11-trienoic acid
SMILES: CCCCCCCC/C=C\C=C\C=C\[C@@H](SC[C@H](N)C(O)=NCC(=O)O)[C@@H](O)CCCC(=O)O
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][=C][\C][=C][\C@@H1][Branch2][Ring1][C][S][C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C25H42N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)30)34-19-20(26)25(33)27-18-24(31)32/h9-13,16,20-22,28H,2-8,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/b10-9-,12-11+,16-13+/t20-,21-,22+/m0/s1
Topological polar surface area: 175.0
XLogP: 2.1
The molecule is an inorganic sulfate salt obtained by reaction of sulfuric acid with one equivalent of ammonium phosphate. It has a role as a fertilizer. It is an inorganic phosphate, an ammonium salt and an inorganic sulfate salt.
IUPAC name: diazanium;dihydrogen phosphate;hydrogen sulfate
SMILES: N.N.O=P(O)(O)O.O=S(=O)(O)O
SELFIES: [N].[N].[O][=P][Branch1][C][O][Branch1][C][O][O].[O][=S][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/2H3N.H3O4P.H2O4S/c;;2*1-5(2,3)4/h2*1H3;(H3,1,2,3,4);(H2,1,2,3,4)
Topological polar surface area: 168.0
The molecule is a branched trisaccharide in which the hydroxy groups at positions 3 and 4 have been converted into the corresponding alpha-D-glucopyranosyl and beta-D-glucopyranosyl derivatives, respectively. It derives from a beta-D-Glcp-(1->4)-alpha-D-Galp and an alpha-D-Glcp-(1->3)-alpha-D-Galp.
IUPAC name: (2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5,6-dihydroxy-2-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: OC[C@H]1O[C@@H](O[C@@H]2[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@@H1][Branch2][Ring2][#Branch2][O][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][C][O][O][C@@H1][Ring2][Ring1][Ring2][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][#C][O]
InChI: InChI=1S/C18H32O16/c19-1-4-7(22)9(24)11(26)17(31-4)33-14-6(3-21)30-16(29)13(28)15(14)34-18-12(27)10(25)8(23)5(2-20)32-18/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9+,10+,11-,12-,13-,14+,15-,16+,17+,18-/m1/s1
Topological polar surface area: 269.0
XLogP: -6.3
The molecule is a member of thiadiazoles and a tetrahydropyridine. It has a role as a muscarinic agonist and a serotonergic agonist.
IUPAC name: 3-hexoxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole
SMILES: CCCCCCOc1nsnc1C1=CCCN(C)C1
SELFIES: [C][C][C][C][C][C][O][C][=N][S][N][=C][Ring1][Branch1][C][=C][C][C][N][Branch1][C][C][C][Ring1][#Branch1]
InChI: InChI=1S/C14H23N3OS/c1-3-4-5-6-10-18-14-13(15-19-16-14)12-8-7-9-17(2)11-12/h8H,3-7,9-11H2,1-2H3
Topological polar surface area: 66.5
XLogP: 3.3
The molecule is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of 1D-myo-inositol 1,4-bisphosphate; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a 1D-myo-inositol 1,4-bisphosphate.
IUPAC name: [(2R,3R,5R,6S)-2,3,5,6-tetrahydroxy-4-phosphonatooxycyclohexyl] phosphate
SMILES: O=P([O-])([O-])OC1[C@@H](O)[C@@H](O)C(OP(=O)([O-])[O-])[C@H](O)[C@H]1O
SELFIES: [O][=P][Branch1][C][O-1][Branch1][C][O-1][O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@H1][Branch1][C][O][C@H1][Ring1][=C][O]
InChI: InChI=1S/C6H14O12P2/c7-1-2(8)6(18-20(14,15)16)4(10)3(9)5(1)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/p-4/t1-,2-,3-,4+,5?,6?/m1/s1
Topological polar surface area: 226.0
XLogP: -6.2
The molecule is a mannosylinositol phosphorylceramide(1-) having a tetracosanoyl group attached to the ceramide nitrogen, with hydroxylation at C-2 of the very-long-chain fatty acid. It is a conjugate base of a Man-beta1-2-Ins-1-P-Cer(d18:0/2-OH-24:0).
IUPAC name: [(2S,3R)-3-hydroxy-2-(2-hydroxytetracosanoylamino)octadecyl] [(1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] phosphate
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(O)C([O-])=N[C@@H](COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][C][Branch1][C][O-1][=N][C@@H1][Branch2][Branch1][Ring1][C][O][P][=Branch1][C][=O][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][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][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C54H106NO17P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-42(58)53(66)55-40(41(57)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2)39-69-73(67,68)72-52-49(64)47(62)46(61)48(63)51(52)71-54-50(65)45(60)44(59)43(38-56)70-54/h40-52,54,56-65H,3-39H2,1-2H3,(H,55,66)(H,67,68)/p-1/t40-,41+,42?,43+,44+,45-,46+,47+,48-,49+,50-,51+,52+,54-/m0/s1
Topological polar surface area: 308.0
XLogP: 11.5
The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (14Z,17Z,20Z,23Z,26Z,29Z)-3-oxodotriacontahexaenoic acid. It is a 3-oxo-fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (14Z,17Z,20Z,23Z,26Z,29Z)-3-oxodotriacontahexaenoyl-CoA(4-).
IUPAC name: S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (14Z,17Z,20Z,23Z,26Z,29Z)-3-oxodotriaconta-14,17,20,23,26,29-hexaenethioate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCC(=O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O
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][C][C][C][C][C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O][C][C][N][=C][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][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][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C53H84N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-41(61)36-44(63)82-35-34-55-43(62)32-33-56-51(66)48(65)53(2,3)38-75-81(72,73)78-80(70,71)74-37-42-47(77-79(67,68)69)46(64)52(76-42)60-40-59-45-49(54)57-39-58-50(45)60/h5-6,8-9,11-12,14-15,17-18,20-21,39-40,42,46-48,52,64-65H,4,7,10,13,16,19,22-38H2,1-3H3,(H,55,62)(H,56,66)(H,70,71)(H,72,73)(H2,54,57,58)(H2,67,68,69)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t42-,46-,47-,48+,52-/m1/s1
Topological polar surface area: 406.0
XLogP: 4.8
The molecule is a carbamate ester that is the methyl ester of methoxy(2-{[(3,5,6-trichloropyridin-2-yl)oxy]methyl}phenyl)carbamic acid. A methoxycarbanilate fungicide used on rice and other crops. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor and an antifungal agrochemical. It is a carbamate ester, an aromatic ether, a chloropyridine, a methoxycarbanilate strobilurin antifungal agent and a carbanilate fungicide.
IUPAC name: methyl N-methoxy-N-[2-[(3,5,6-trichloropyridin-2-yl)oxymethyl]phenyl]carbamate
SMILES: COC(=O)N(OC)c1ccccc1COc1nc(Cl)c(Cl)cc1Cl
SELFIES: [C][O][C][=Branch1][C][=O][N][Branch1][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][=N][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl]
InChI: InChI=1S/C15H13Cl3N2O4/c1-22-15(21)20(23-2)12-6-4-3-5-9(12)8-24-14-11(17)7-10(16)13(18)19-14/h3-7H,8H2,1-2H3
Topological polar surface area: 60.9
XLogP: 4.7
The molecule is a 2-oxo monocarboxylic acid and a 4-hydroxy monocarboxylic acid. It has a role as an Escherichia coli metabolite. It derives from a valeric acid. It is a conjugate acid of a 4-hydroxy-2-oxopentanoate.
IUPAC name: 4-hydroxy-2-oxopentanoic acid
SMILES: CC(O)CC(=O)C(=O)O
SELFIES: [C][C][Branch1][C][O][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H8O4/c1-3(6)2-4(7)5(8)9/h3,6H,2H2,1H3,(H,8,9)
Topological polar surface area: 74.6
XLogP: -0.6
The molecule is a tetrahydro-4-hydroxyphenylpyruvate obtained by deprotonation of the carboxy group of 3-[(1R,4R)-4-hydroxycyclohex-2-en-1-yl]pyruvic acid; major species at pH 7.3. It is a conjugate base of a 3-[(1R,4R)-4-hydroxycyclohex-2-en-1-yl]pyruvic acid.
IUPAC name: 3-[(1R,4R)-4-hydroxycyclohex-2-en-1-yl]-2-oxopropanoate
SMILES: O=C([O-])C(=O)C[C@@H]1C=C[C@H](O)CC1
SELFIES: [O][=C][Branch1][C][O-1][C][=Branch1][C][=O][C][C@@H1][C][=C][C@H1][Branch1][C][O][C][C][Ring1][#Branch1]
InChI: InChI=1S/C9H12O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1,3,6-7,10H,2,4-5H2,(H,12,13)/p-1/t6-,7+/m1/s1
Topological polar surface area: 77.4
XLogP: 0.8
The molecule is a pyrazolopyridine that is 5-fluoro-1H-pyrazolo[3,4-b]pyridine in which the amino hydrogen at position 1 has been substituted by a 2-fluorobenzyl group and the hydrogen at position 3 has been substituted by a 4,6-diamino-5-[(methoxycarbonyl)amino]pyrimidin-2-yl group. It is a soluble guanylate cyclase stimulator, used for treatment of chronic heart failure. It has a role as a soluble guanylate cyclase activator, a vasodilator agent and an antihypertensive agent. It is an aminopyrimidine, a pyrazolopyridine, a carbamate ester and an organofluorine compound.
IUPAC name: methyl N-[4,6-diamino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate
SMILES: COC(O)=Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3ncc(F)cc23)[nH]c1=N
SELFIES: [C][O][C][Branch1][C][O][=N][C][=C][Branch1][C][N][N][=C][Branch2][Ring1][=C][C][=N][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=N][C][=C][Branch1][C][F][C][=C][Ring2][Ring1][C][Ring1][#Branch1][NH1][C][Ring2][Ring1][=Branch2][=N]
InChI: InChI=1S/C19H16F2N8O2/c1-31-19(30)25-14-15(22)26-17(27-16(14)23)13-11-6-10(20)7-24-18(11)29(28-13)8-9-4-2-3-5-12(9)21/h2-7H,8H2,1H3,(H,25,30)(H4,22,23,26,27)
Topological polar surface area: 147.0
XLogP: 1.5
The molecule is a dicarboxylic acid dianion resulting from removal of a proton from both carboxy groups of trans-2-carboxybenzylidenepyruvic acid. It derives from a pyruvate.
IUPAC name: 2-[(E)-3-carboxylato-3-oxoprop-1-enyl]benzoate
SMILES: O=C([O-])C(=O)/C=C/c1ccccc1C(=O)[O-]
SELFIES: [O][=C][Branch1][C][O-1][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C11H8O5/c12-9(11(15)16)6-5-7-3-1-2-4-8(7)10(13)14/h1-6H,(H,13,14)(H,15,16)/p-2/b6-5+
Topological polar surface area: 97.3
XLogP: 2.6
The molecule is an L-lysine derivative that is L-lysine substituted by a chloro group at position 4. It is a non-proteinogenic alpha-amino acid, an organochlorine compound and a L-lysine derivative. It is a tautomer of a 4-chloro-L-lysine zwitterion.
IUPAC name: (2S)-2,6-diamino-4-chlorohexanoic acid
SMILES: NCCC(Cl)C[C@H](N)C(=O)O
SELFIES: [N][C][C][C][Branch1][C][Cl][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H13ClN2O2/c7-4(1-2-8)3-5(9)6(10)11/h4-5H,1-3,8-9H2,(H,10,11)/t4?,5-/m0/s1
Topological polar surface area: 89.3
XLogP: -2.9
The molecule is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-12-hydroxydodec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a (2E)-12-hydroxydodec-2-enoic acid. It is a conjugate acid of an oscr#19(1-).
IUPAC name: (E)-12-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxydodec-2-enoic acid
SMILES: C[C@@H]1O[C@@H](OCCCCCCCCC/C=C/C(=O)O)[C@H](O)C[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Ring1][C][O][C][C][C][C][C][C][C][C][C][/C][=C][/C][=Branch1][C][=O][O][C@H1][Branch1][C][O][C][C@H1][Ring2][Ring1][=Branch1][O]
InChI: InChI=1S/C18H32O6/c1-14-15(19)13-16(20)18(24-14)23-12-10-8-6-4-2-3-5-7-9-11-17(21)22/h9,11,14-16,18-20H,2-8,10,12-13H2,1H3,(H,21,22)/b11-9+/t14-,15+,16+,18+/m0/s1
Topological polar surface area: 96.2
XLogP: 3.1
The molecule is a member of the class of ureas that is 1-methylurea substituted by a hydroxy group at position 1 and a 3,4-dichlorophenyl group at position 3. It is a dichlorobenzene and a member of phenylureas.
IUPAC name: 3-(3,4-dichlorophenyl)-1-hydroxy-1-methylurea
SMILES: CN(O)C(O)=Nc1ccc(Cl)c(Cl)c1
SELFIES: [C][N][Branch1][C][O][C][Branch1][C][O][=N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2]
InChI: InChI=1S/C8H8Cl2N2O2/c1-12(14)8(13)11-5-2-3-6(9)7(10)4-5/h2-4,14H,1H3,(H,11,13)
Topological polar surface area: 52.6
XLogP: 2.2
The molecule is also published in: https://doi.org/10.1007/BF02898308, Asmer, et al. (1988) Microbial production, structure elucidation, and bioconversion of sophorose lipids. JAOCS, 65: 1460-1466.
IUPAC name: (Z)-17-[(2R,3R,4S,5S,6R)-6-(acetyloxymethyl)-3-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxyoctadec-9-enoate
SMILES: CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)CCCCCC/C=C\CCCCCCCC(=O)[O-])O[C@H](COC(C)=O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [C][C][=Branch1][C][=O][O][C][C@H1][O][C@@H1][Branch2][Branch1][Ring2][O][C@H1][C@H1][Branch2][Ring1][#Branch2][O][C][Branch1][C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1][O][C@H1][Branch1][Branch2][C][O][C][Branch1][C][C][=O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][P][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][O][O]
InChI: InChI=1S/C34H58O15/c1-21(17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-26(37)38)46-34-32(30(42)28(40)25(48-34)20-45-23(3)36)49-33-31(43)29(41)27(39)24(47-33)19-44-22(2)35/h4-5,21,24-25,27-34,39-43H,6-20H2,1-3H3,(H,37,38)/p-1/b5-4-/t21?,24-,25-,27-,28-,29+,30+,31-,32-,33+,34-/m1/s1
Topological polar surface area: 231.0
XLogP: 3.1
The molecule is a member of the class of beta-carbolines that is 9H-beta-carboline substituted by a methoxy group at position 7 and methyl groups at positions 1 and 2. It is a semisynthetic derivative of harmine and has been shown to exhibit significant anti-HIV activity. It has a role as an anti-HIV agent. It is a member of beta-carbolines, an aromatic ether and a semisynthetic derivative. It derives from a harmine.
IUPAC name: 7-methoxy-1,2-dimethylpyrido[3,4-b]indole
SMILES: COc1ccc2c3ccn(C)c(C)c-3nc2c1
SELFIES: [C][O][C][C][=C][C][=C][C][=C][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][N][=C][Ring1][O][C][=Ring1][#C]
InChI: InChI=1S/C14H14N2O/c1-9-14-12(6-7-16(9)2)11-5-4-10(17-3)8-13(11)15-14/h4-8H,1-3H3
Topological polar surface area: 27.0
XLogP: 2.3
The molecule is an acyl-CoA(4-) resulting from the removal of all four protons from the phosphate and diphosphate groups of 3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oyl-CoA; major species at pH 7.3. It is a conjugate base of a 3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-2-[[[[(3R)-4-[[3-[2-[(2S)-2-[(1R,3aS,4S,7aS)-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-1-yl]propanoyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] phosphate
SMILES: Cc1ccc([O-])cc1CC[C@@H]1C(=O)CC[C@]2(C)[C@@H]([C@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3OP(=O)([O-])O)CC[C@@H]12
SELFIES: [C][C][=C][C][=C][Branch1][C][O-1][C][=C][Ring1][#Branch1][C][C][C@@H1][C][=Branch1][C][=O][C][C][C@][Branch1][C][C][C@@H1][Branch2][#Branch1][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O-1][C][C][N][=C][Branch1][C][O-1][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][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][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][C@@H1][Ring2][Branch1][#C][Ring2][Branch1][#Branch2]
InChI: InChI=1S/C43H64N7O19P3S/c1-23-6-8-26(51)18-25(23)7-9-27-29-11-10-28(43(29,5)14-12-30(27)52)24(2)41(57)73-17-16-45-32(53)13-15-46-39(56)36(55)42(3,4)20-66-72(63,64)69-71(61,62)65-19-31-35(68-70(58,59)60)34(54)40(67-31)50-22-49-33-37(44)47-21-48-38(33)50/h6,8,18,21-22,24,27-29,31,34-36,40,51,54-55H,7,9-17,19-20H2,1-5H3,(H,45,53)(H,46,56)(H,61,62)(H,63,64)(H2,44,47,48)(H2,58,59,60)/p-4/t24-,27-,28+,29-,31+,34+,35+,36-,40+,43+/m0/s1
Topological polar surface area: 438.0
XLogP: -1.3
The molecule is an N-acyl-amino acid resulting from the formal condensation of the amino group of gamma-aminobutyric acid with the carboxy group of (12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoic acid. It has a role as a mammalian metabolite. It is a fatty amide, a lipid hydroperoxide and a N-acyl-gamma-aminobutyric acid. It derives from a 12(S)-HPETE. It is a conjugate acid of a N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]-gamma-aminobutanoate.
IUPAC name: 4-[[(5Z,8Z,10E,12S,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoyl]amino]butanoic acid
SMILES: CCCCC/C=C\C[C@@H](/C=C/C=C\C/C=C\CCCC(O)=NCCCC(=O)O)OO
SELFIES: [C][C][C][C][C][/C][=C][\C][C@@H1][Branch2][Ring1][Branch2][/C][=C][/C][=C][\C][/C][=C][\C][C][C][C][Branch1][C][O][=N][C][C][C][C][=Branch1][C][=O][O][O][O]
InChI: InChI=1S/C24H39NO5/c1-2-3-4-5-10-13-17-22(30-29)18-14-11-8-6-7-9-12-15-19-23(26)25-21-16-20-24(27)28/h7-11,13-14,18,22,29H,2-6,12,15-17,19-21H2,1H3,(H,25,26)(H,27,28)/b9-7-,11-8-,13-10-,18-14+/t22-/m0/s1
Topological polar surface area: 95.9
XLogP: 4.8