introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a triacyl lipopeptide that is the pentapeptide Cys-Ser-Lys-Lys-Lys-Lys in which the side-chain thiol hydrogen on the Cys residue has been replaced by a 2,3-bis(palmitoyloxy)propyl group. It is a diacyl lipopeptide and an organic sulfide.
IUPAC name: (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
SMILES: CCCCCCCCCCCCCCCC(=O)OCC(CSC[C@H](N)C(O)=N[C@@H](CO)C(O)=N[C@@H](CCCCN)C(O)=N[C@@H](CCCCN)C(O)=N[C@@H](CCCCN)C(O)=N[C@@H](CCCCN)C(=O)O)OC(=O)CCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][Branch2][=Branch1][O][C][S][C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][O][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][O][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C65H126N10O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-41-58(77)86-48-51(87-59(78)42-28-26-24-22-20-18-16-14-12-10-8-6-4-2)49-88-50-52(70)60(79)75-57(47-76)64(83)73-54(38-30-34-44-67)62(81)71-53(37-29-33-43-66)61(80)72-55(39-31-35-45-68)63(82)74-56(65(84)85)40-32-36-46-69/h51-57,76H,3-50,66-70H2,1-2H3,(H,71,81)(H,72,80)(H,73,83)(H,74,82)(H,75,79)(H,84,85)/t51?,52-,53-,54-,55-,56-,57-/m0/s1
Topological polar surface area: 411.0
XLogP: 8.5
The molecule is tetracycline which lacks the methyl substituent at position 7 and in which the hydrogen para- to the phenolic hydroxy group is substituted by chlorine. Like tetracycline, it is an antibiotic, but being excreted more slowly, effective blood levels are maintained for longer. It is used (mainly as the hydrochloride) for the treatment of Lyme disease, acne and bronchitis, as well as for hyponatraemia (low blood sodium concentration) due to the syndrome of inappropriate antidiuretic hormone (SIADH) where fluid restriction alone has been ineffective. It has a role as an antibacterial drug.
IUPAC name: (4S,4aS,5aS,6S,12aR)-7-chloro-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILES: CN(C)[C@@H]1C(=O)C(C(=N)O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12
SELFIES: [C][N][Branch1][C][C][C@@H1][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=N][O][=C][Branch1][C][O][C@@][Branch1][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C@@H1][Branch1][C][O][C@H1][Ring1][=C][C][C@@H1][Ring2][Ring1][=N][Ring2][Ring1][Ring2]
InChI: InChI=1S/C21H21ClN2O8/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31/h3-4,6-7,14-15,25-27,30,32H,5H2,1-2H3,(H2,23,31)/t6-,7-,14-,15-,21-/m0/s1
Topological polar surface area: 182.0
XLogP: 0.7
The molecule is guanosine with the hydrogen on the hydroxyl at position C-2' substituted with a methyl group. It has a role as a metabolite.
IUPAC name: 2-amino-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-6-one
SMILES: CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(O)nc(=N)[nH]c21
SELFIES: [C][O][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring1][Branch2][N][C][=N][C][C][Branch1][C][O][=N][C][=Branch1][C][=N][NH1][C][=Ring1][Branch2][Ring1][O]
InChI: InChI=1S/C11H15N5O5/c1-20-7-6(18)4(2-17)21-10(7)16-3-13-5-8(16)14-11(12)15-9(5)19/h3-4,6-7,10,17-18H,2H2,1H3,(H3,12,14,15,19)/t4-,6-,7-,10-/m1/s1
Topological polar surface area: 144.0
XLogP: -1.4
The molecule is conjugate base of (5Z,9E,12S,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoic acid arising from deprotonation of the carboxylic acid function. It has a role as a human metabolite. It is a conjugate base of a (5Z,9E,12S,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoic acid.
IUPAC name: (5Z,9E,12R,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoate
SMILES: CCCCC/C=C\C[C@@H](O)C(O)/C=C/C(O)C/C=C\CCCC(=O)[O-]
SELFIES: [C][C][C][C][C][/C][=C][\C][C@@H1][Branch1][C][O][C][Branch1][C][O][/C][=C][/C][Branch1][C][O][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C20H34O5/c1-2-3-4-5-6-10-13-18(22)19(23)16-15-17(21)12-9-7-8-11-14-20(24)25/h6-7,9-10,15-19,21-23H,2-5,8,11-14H2,1H3,(H,24,25)/p-1/b9-7-,10-6-,16-15+/t17?,18-,19?/m1/s1
Topological polar surface area: 101.0
XLogP: 3.8
The molecule is a 2',7'-bis-(2-carboxyethyl)carboxyfluorescein compound having a carboxy substituent in the 5-position. It has a role as a fluorochrome. It derives from a fluorescein.
IUPAC name: 4-[2,7-bis(2-carboxyethyl)-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid
SMILES: O=C(O)CCc1cc2c(-c3ccc(C(=O)O)cc3C(=O)O)c3cc(CCC(=O)O)c(=O)cc-3oc2cc1O
SELFIES: [O][=C][Branch1][C][O][C][C][C][=C][C][C][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][O][=C][C][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][=C][Ring1][N][O][C][=Ring2][Ring1][N][C][=C][Ring2][Ring1][S][O]
InChI: InChI=1S/C27H20O11/c28-19-10-21-17(7-12(19)2-5-23(30)31)25(15-4-1-14(26(34)35)9-16(15)27(36)37)18-8-13(3-6-24(32)33)20(29)11-22(18)38-21/h1,4,7-11,28H,2-3,5-6H2,(H,30,31)(H,32,33)(H,34,35)(H,36,37)
Topological polar surface area: 196.0
XLogP: 1.5
The molecule is fully deprotonated form of 5-diphospho-1D-myo-inositol pentakisphosphate. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 5-diphospho-1D-myo-inositol pentakisphosphate.
IUPAC name: [oxido-[(2S,3R,5S,6R)-2,3,4,5,6-pentaphosphonatooxycyclohexyl]oxyphosphoryl] phosphate
SMILES: O=P([O-])([O-])OC1[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])C(OP(=O)([O-])OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@H]1OP(=O)([O-])[O-]
SELFIES: [O][=P][Branch1][C][O-1][Branch1][C][O-1][O][C][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C][Branch2][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@H1][Ring2][Ring1][=C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/p-13/t1?,2-,3+,4+,5-,6?
Topological polar surface area: 484.0
XLogP: -12.4
The molecule is an amino trisaccharide that is 2-acetamido-2-deoxy-beta-D-glucopyranose in which the hydroxy groups at positions 3 and 6 have each been glycosylated by an alpha-L-fucopyranosyl group. It is an amino trisaccharide and a member of acetamides. It derives from an alpha-L-Fucp-(1->3)-beta-D-GlcpNAc.
IUPAC name: N-[(2R,3R,4R,5S,6R)-2,5-dihydroxy-4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]acetamide
SMILES: CC(O)=N[C@@H]1[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](CO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch2][Ring1][Ring2][O][C@@H1][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][C@H1][Branch1][C][O][C@@H1][Branch2][Ring1][Branch1][C][O][C@@H1][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][O][C@H1][Ring2][Ring1][=C][O]
InChI: InChI=1S/C20H35NO14/c1-5-10(23)13(26)15(28)19(32-5)31-4-8-12(25)17(9(18(30)34-8)21-7(3)22)35-20-16(29)14(27)11(24)6(2)33-20/h5-6,8-20,23-30H,4H2,1-3H3,(H,21,22)/t5-,6-,8+,9+,10+,11+,12+,13+,14+,15-,16-,17+,18+,19+,20-/m0/s1
Topological polar surface area: 237.0
XLogP: -5.3
The molecule is a phosphonic acid in which the hydrogen attached to the phosphorus of phosphonic acid is substituted by a 2-aminoethyl group. It has a role as a metabolite, a human metabolite and a mouse metabolite. It is a member of phosphonic acids and a primary amino compound. It derives from a phosphonic acid. It is a tautomer of a (2-aminoethyl)phosphonic acid zwitterion.
IUPAC name: 2-aminoethylphosphonic acid
SMILES: NCCP(=O)(O)O
SELFIES: [N][C][C][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6)
Topological polar surface area: 83.6
XLogP: -4.8
The molecule is a quaternary ammonium salt in which the quaternary nitrogen is substituted by a 2,3-dioleyloxypropyl group, a [2-(sperminecarboxamido)ethyl group, and two methyl groups, and in which the positive charged is balanced by a trifluoroacetate anion. It is a quaternary ammonium salt and a substituted spermine. It contains a trifluoroacetate.
IUPAC name: 2-[2,5-bis(3-aminopropylamino)pentanoylamino]ethyl-[2,3-bis[(Z)-octadec-9-enoxy]propyl]-dimethylazanium;2,2,2-trifluoroacetate
SMILES: CCCCCCCC/C=C\CCCCCCCCOCC(C[N+](C)(C)CCN=C([O-])C(CCCNCCCN)NCCCN)OCCCCCCCC/C=C\CCCCCCCC.O=C(O)C(F)(F)F
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][O][C][C][Branch2][Ring1][S][C][N+1][Branch1][C][C][Branch1][C][C][C][C][N][=C][Branch1][C][O-1][C][Branch1][=Branch2][C][C][C][N][C][C][C][N][N][C][C][C][N][O][C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C].[O][=C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F]
InChI: InChI=1S/C54H110N6O3.C2HF3O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-48-62-51-52(63-49-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)50-60(3,4)47-46-59-54(61)53(58-45-39-42-56)40-37-43-57-44-38-41-55;3-2(4,5)1(6)7/h19-22,52-53,57-58H,5-18,23-51,55-56H2,1-4H3;(H,6,7)/b21-19-,22-20-;
Topological polar surface area: 164.0
The molecule is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a plant metabolite. It is a diterpene lactone, an acetate ester, a butenolide, an organochlorine compound, a tertiary alcohol and a carbobicyclic compound. It derives from a tiglic acid.
IUPAC name: [(1S)-2-[(1S,2R,4S,4aR,5R,8R,8aR)-4-acetyloxy-4a-(acetyloxymethyl)-5-(chloromethyl)-5-hydroxy-1,2-dimethyl-8-[(E)-2-methylbut-2-enoyl]oxy-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-1-(5-oxo-2H-furan-3-yl)ethyl] (2S)-2-methylbutanoate
SMILES: C/C=C(\C)C(=O)O[C@@H]1CC[C@](O)(CCl)[C@]2(COC(C)=O)[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(C[C@H](OC(=O)[C@@H](C)CC)C3=CC(=O)OC3)[C@@H]12
SELFIES: [C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][O][C@@H1][C][C][C@][Branch1][C][O][Branch1][Ring1][C][Cl][C@][Branch1][Branch2][C][O][C][Branch1][C][C][=O][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][C@@H1][Branch1][C][C][C@][Branch1][C][C][Branch2][Ring1][#Branch2][C][C@H1][Branch1][N][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][C][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][C@@H1][Ring2][Ring2][#Branch1][Ring2][Ring1][S]
InChI: InChI=1S/C34H49ClO11/c1-9-19(3)30(39)45-25-11-12-33(41,17-35)34(18-43-22(6)36)27(44-23(7)37)13-21(5)32(8,29(25)34)15-26(24-14-28(38)42-16-24)46-31(40)20(4)10-2/h9,14,20-21,25-27,29,41H,10-13,15-18H2,1-8H3/b19-9+/t20-,21+,25+,26-,27-,29+,32-,33-,34+/m0/s1
Topological polar surface area: 152.0
XLogP: 4.5
The molecule is a fatty amide resulting from the formal condensation of octanoic acid with ammonia. It is a primary carboxamide and a primary fatty amide. It derives from an octanoic acid.
IUPAC name: octanamide
SMILES: CCCCCCCC(=N)O
SELFIES: [C][C][C][C][C][C][C][C][=Branch1][C][=N][O]
InChI: InChI=1S/C8H17NO/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H2,9,10)
Topological polar surface area: 43.1
XLogP: 2.4
The molecule is a diarylheptanoid that is heptan-3-ol substituted by a 3,4-dihydroxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 7 (the 3R-stereoisomer). It has been isolated from the rhizomes of Curcuma kwangsiensis. It has a role as a plant metabolite. It is a diarylheptanoid, a member of catechols and a secondary alcohol.
IUPAC name: 4-[(3R)-3-hydroxy-7-(4-hydroxyphenyl)heptyl]benzene-1,2-diol
SMILES: Oc1ccc(CCCC[C@@H](O)CCc2ccc(O)c(O)c2)cc1
SELFIES: [O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][C][C][C][C@@H1][Branch1][C][O][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][=C][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C19H24O4/c20-16(11-7-15-8-12-18(22)19(23)13-15)4-2-1-3-14-5-9-17(21)10-6-14/h5-6,8-10,12-13,16,20-23H,1-4,7,11H2/t16-/m1/s1
Topological polar surface area: 80.9
XLogP: 4.1
The molecule is an N-acylsphinganine-1-phosphoethanolamine in which the N-acyl group is specified as hexadecanoyl. It derives from a hexadecanoic acid. It is a tautomer of a N-hexadecanoylsphinganine-1-phosphoethanolamine zwitterion.
IUPAC name: 2-aminoethyl [(2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadecyl] hydrogen phosphate
SMILES: CCCCCCCCCCCCCCCC(O)=N[C@@H](COP(=O)(O)OCCN)[C@H](O)CCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][=C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C36H75N2O6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(39)34(33-44-45(41,42)43-32-31-37)38-36(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35,39H,3-33,37H2,1-2H3,(H,38,40)(H,41,42)/t34-,35+/m0/s1
Topological polar surface area: 131.0
XLogP: 9.6
The molecule is a N-acylsphingosine 1-phosphate(2-) in which the N-acyl group is specified as octadecanoyl (stearoyl). It is a conjugate base of a N-octadecanoylsphingosine 1-phosphate.
IUPAC name: [(E,2S,3R)-3-hydroxy-2-(octadecanoylamino)octadec-4-enyl] phosphate
SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)([O-])O)N=C([O-])CCCCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C@@H1][Branch1][C][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][N][=C][Branch1][C][O-1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C36H72NO6P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(39)37-34(33-43-44(40,41)42)35(38)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h29,31,34-35,38H,3-28,30,32-33H2,1-2H3,(H,37,39)(H2,40,41,42)/p-2/b31-29+/t34-,35+/m0/s1
Topological polar surface area: 122.0
XLogP: 12.7
The molecule is an oxylipin that is [(1S)-3-oxocyclopentyl]acetic acid substituted by a (2Z)-pent-2-en-1-yl group at position 2 on the cyclopentanone ring. It has a role as a member of jasmonates and a plant metabolite. It is an oxo carboxylic acid and an oxylipin. It is a conjugate acid of a (+)-7-isojasmonate.
IUPAC name: 2-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetic acid
SMILES: CC/C=C\C[C@@H]1C(=O)CC[C@@H]1CC(=O)O
SELFIES: [C][C][/C][=C][\C][C@@H1][C][=Branch1][C][=O][C][C][C@@H1][Ring1][=Branch1][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10+/m1/s1
Topological polar surface area: 54.4
XLogP: 1.6
The molecule is a tricyclic diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is a cyclic terpene ketone, a member of phenols and a tricyclic diterpenoid.
IUPAC name: (4aS,10aR)-6-hydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,4a,10,10a-hexahydrophenanthren-9-one
SMILES: CC(C)c1cc2c(cc1O)[C@H]1CCCC(C)(C)[C@@H]1CC2=O
SELFIES: [C][C][Branch1][C][C][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][C@H1][C][C][C][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][Branch2][C][C][Ring1][#C][=O]
InChI: InChI=1S/C19H26O2/c1-11(2)13-8-15-14(9-17(13)20)12-6-5-7-19(3,4)16(12)10-18(15)21/h8-9,11-12,16,20H,5-7,10H2,1-4H3/t12-,16-/m1/s1
Topological polar surface area: 37.3
XLogP: 5.1
The molecule is an enamide resulting from the formal condensation of (2Z)-3-(4-fluorophenyl)-3-(3,4-dimethoxyphenyl)acrylic acid with the amino group of morpholine. It is an aromatic ether, a member of morpholines, an organofluorine compound, a tertiary carboxamide and an enamide.
IUPAC name: (Z)-3-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-morpholin-4-ylprop-2-en-1-one
SMILES: COc1ccc(/C(=C\C(=O)N2CCOCC2)c2ccc(F)cc2)cc1OC
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][N][/C][=Branch1][=C][=C][\C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][#Branch1][O][C]
InChI: InChI=1S/C21H22FNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3/b18-14-
Topological polar surface area: 48.0
XLogP: 3.4
The molecule is a pentacyclic triterpenoid that is olean-12-ene substituted by an alpha-hydroxy group at position 3, an alpha-methoxy group at position 11 and a carboxy group at position 28. Isolated from the leaves and twigs of Fatsia polycarpa, it exhibits antibacterial and anti-HBV activities. It has a role as a metabolite, an anti-HBV agent, an antibacterial agent and a plant metabolite. It is a hydroxy monocarboxylic acid, an ether and a pentacyclic triterpenoid. It derives from a hydride of an oleanane.
IUPAC name: (4aS,6aR,6aS,6bR,8aR,10R,12aS,13R,14bS)-10-hydroxy-13-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
SMILES: CO[C@@H]1C=C2[C@@H]3CC(C)(C)CC[C@]3(C(=O)O)CC[C@@]2(C)[C@]2(C)CC[C@H]3C(C)(C)[C@H](O)CC[C@]3(C)[C@@H]12
SELFIES: [C][O][C@@H1][C][=C][C@@H1][C][C][Branch1][C][C][Branch1][C][C][C][C][C@][Ring1][Branch2][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C@@][Ring1][#C][Branch1][C][C][C@][Branch1][C][C][C][C][C@H1][C][Branch1][C][C][Branch1][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][=Branch2][Branch1][C][C][C@@H1][Ring2][Ring1][P][Ring1][#C]
InChI: InChI=1S/C31H50O4/c1-26(2)13-15-31(25(33)34)16-14-29(6)19(20(31)18-26)17-21(35-8)24-28(5)11-10-23(32)27(3,4)22(28)9-12-30(24,29)7/h17,20-24,32H,9-16,18H2,1-8H3,(H,33,34)/t20-,21+,22-,23+,24+,28-,29+,30+,31-/m0/s1
Topological polar surface area: 66.8
XLogP: 6.9
The molecule is a guanidinium ion that is the conjugate acid of apraclonidine, obtained by protonation of the guanidino group. Major microspecies at pH 7.3. It is a conjugate acid of an apraclonidine.
IUPAC name: 2,6-dichloro-1-N-(4,5-dihydro-1H-imidazol-3-ium-2-yl)benzene-1,4-diamine
SMILES: [NH3+]c1cc(Cl)c(NC2=NCCN2)c(Cl)c1
SELFIES: [NH3+1][C][=C][C][Branch1][C][Cl][=C][Branch1][=Branch2][N][C][=N][C][C][N][Ring1][Branch1][C][Branch1][C][Cl][=C][Ring1][=C]
InChI: InChI=1S/C9H10Cl2N4/c10-6-3-5(12)4-7(11)8(6)15-9-13-1-2-14-9/h3-4H,1-2,12H2,(H2,13,14,15)/p+1
Topological polar surface area: 64.0
XLogP: 1.3
The molecule is a fatty acid ethyl ester resulting from the formal condensation of octanoic acid with ethanol. It has a role as a metabolite. It is a fatty acid ethyl ester and an octanoate ester.
IUPAC name: ethyl octanoate
SMILES: CCCCCCCC(=O)OCC
SELFIES: [C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C]
InChI: InChI=1S/C10H20O2/c1-3-5-6-7-8-9-10(11)12-4-2/h3-9H2,1-2H3
Topological polar surface area: 26.3
XLogP: 3.5
The molecule is a 5'-deoxyribonucleoside in which hypoxanthine is attached to 5-deoxyribofuranose via a beta-N(9)-glycosidic bond. It has a role as a bacterial metabolite. It is a member of inosines and a 5'-deoxyribonucleoside. It derives from an inosine.
IUPAC name: 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-1H-purin-6-one
SMILES: C[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O
SELFIES: [C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][O][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O]
InChI: InChI=1S/C10H12N4O4/c1-4-6(15)7(16)10(18-4)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H3,(H,11,12,17)/t4-,6-,7-,10-/m1/s1
Topological polar surface area: 109.0
XLogP: -0.8
The molecule is a polyunsaturated fatty acid that is (6E,8Z,11Z,14Z,16E)-icosapentaenoic acid substituted at positions 5 and 18 by hydroperoxy and hydroxy groups respectively (the 5S, 18R-stereoisomer). It has a role as a human blood serum metabolite and a human xenobiotic metabolite. It is a conjugate acid of a 5(S)-hydroperoxy-18(R)-hydroxy-(6E,8Z,11Z,14Z,16E)-icosapentaenoate.
IUPAC name: (5S,6E,8Z,11Z,14Z,16E,18R)-5-hydroperoxy-18-hydroxyicosa-6,8,11,14,16-pentaenoic acid
SMILES: CC[C@@H](O)/C=C/C=C\C/C=C\C/C=C\C=C\[C@H](CCCC(=O)O)OO
SELFIES: [C][C][C@@H1][Branch1][C][O][/C][=C][/C][=C][\C][/C][=C][\C][/C][=C][\C][=C][\C@H1][Branch1][=Branch2][C][C][C][C][=Branch1][C][=O][O][O][O]
InChI: InChI=1S/C20H30O5/c1-2-18(21)14-11-9-7-5-3-4-6-8-10-12-15-19(25-24)16-13-17-20(22)23/h3-4,7-12,14-15,18-19,21,24H,2,5-6,13,16-17H2,1H3,(H,22,23)/b4-3-,9-7-,10-8-,14-11+,15-12+/t18-,19-/m1/s1
Topological polar surface area: 87.0
XLogP: 3.6
The molecule is an organic anion that is the conjugate base of 3,6-dihydroxypyridine-2,5-dione, obtained by selective deprotonation of the hydroxy group at positions 2. It is a conjugate base of a 3,6-dihydroxypyridine-2,5-dione.
IUPAC name: 2,5,6-trioxopyridin-3-olate
SMILES: O=C1C=C([O-])C(O)=NC1=O
SELFIES: [O][=C][C][=C][Branch1][C][O-1][C][Branch1][C][O][=N][C][Ring1][Branch2][=O]
InChI: InChI=1S/C5H3NO4/c7-2-1-3(8)5(10)6-4(2)9/h1,7H,(H,6,9,10)/p-1
Topological polar surface area: 86.3
XLogP: -0.3
The molecule is a member of the class of benzimidazoles that is 1H-benzimidazole which is substituted by a 8-(4-aminopiperidin-1-yl)quinolin-2-yl group at position 1 and by a (3-methyloxetan-3-yl)methoxy group at position 5. It is an inhibitor of type III tyrosine kinases, PDGFRalpha/beta and FLT3 (IC50 of 11, 3.2, and 4 nM). Currently under clinical development for the treatment of acute myeloid leukemia. It has a role as an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor, an angiogenesis inhibitor, an antineoplastic agent and an apoptosis inducer. It is a member of benzimidazoles, an aromatic ether, a member of quinolines, a member of oxetanes, an aminopiperidine and a tertiary amino compound.
IUPAC name: 1-[2-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]quinolin-8-yl]piperidin-4-amine
SMILES: CC1(COc2ccc3c(c2)ncn3-c2ccc3cccc(N4CCC(N)CC4)c3n2)COC1
SELFIES: [C][C][Branch2][Ring2][=N][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][N][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Branch1][N][N][C][C][C][Branch1][C][N][C][C][Ring1][#Branch1][C][Ring1][=N][=N][Ring1][P][C][O][C][Ring2][Ring1][S]
InChI: InChI=1S/C26H29N5O2/c1-26(14-32-15-26)16-33-20-6-7-22-21(13-20)28-17-31(22)24-8-5-18-3-2-4-23(25(18)29-24)30-11-9-19(27)10-12-30/h2-8,13,17,19H,9-12,14-16,27H2,1H3
Topological polar surface area: 78.4
XLogP: 3.7
The molecule is a HOTrE that is alpha-linolenic acid substituted at position 2 by a hydroxy group (the R-enantiomer) It is a HOTrE and a 2-hydroxy fatty acid. It derives from an alpha-linolenic acid. It is a conjugate acid of a (R)-2-hydroxy-alpha-linolenate.
IUPAC name: (2R,9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienoic acid
SMILES: CC/C=C\C/C=C\C/C=C\CCCCCC[C@@H](O)C(=O)O
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C@@H1][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h3-4,6-7,9-10,17,19H,2,5,8,11-16H2,1H3,(H,20,21)/b4-3-,7-6-,10-9-/t17-/m1/s1
Topological polar surface area: 57.5
XLogP: 5.2
The molecule is an organooxygen compound and an organonitrogen compound. It has a role as a metabolite. It derives from a gamma-amino acid.
IUPAC name: methyl (3R)-4-[[(Z)-6-chloro-5-[[[(E,7S)-7-methoxytetradec-4-enoyl]-methylamino]methyl]-3-oxohex-5-enoyl]amino]-3-hydroxybutanoate
SMILES: CCCCCCC[C@@H](C/C=C/CCC(=O)N(C)C/C(=C\Cl)CC(=O)CC(O)=NC[C@H](O)CC(=O)OC)OC
SELFIES: [C][C][C][C][C][C][C][C@@H1][Branch2][Ring2][O][C][/C][=C][/C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][/C][=Branch1][Ring1][=C][\Cl][C][C][=Branch1][C][=O][C][C][Branch1][C][O][=N][C][C@H1][Branch1][C][O][C][C][=Branch1][C][=O][O][C][O][C]
InChI: InChI=1S/C28H47ClN2O7/c1-5-6-7-8-10-13-25(37-3)14-11-9-12-15-27(35)31(2)21-22(19-29)16-23(32)17-26(34)30-20-24(33)18-28(36)38-4/h9,11,19,24-25,33H,5-8,10,12-18,20-21H2,1-4H3,(H,30,34)/b11-9+,22-19-/t24-,25+/m1/s1
Topological polar surface area: 122.0
XLogP: 3.7