introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an oligopeptide composed of L-lysine, L-threonine, L-tryptophan, glycine, L-asparagine, L-leucine, L-valine and L-valine joined in sequence by peptide linkages; synthetic variant K9V of the yellow fever specific peptide epitope K9F.
IUPAC name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
SMILES: CC(C)C[C@H](N=C(O)[C@H](CC(=N)O)N=C(O)[C@H](CCCCN)N=C(O)CN=C(O)[C@H](Cc1c[nH]c2ccccc12)N=C(O)[C@@H](N=C(O)[C@@H](N)CCCCN)C(C)O)C(O)=N[C@H](C(O)=N[C@H](C(=O)O)C(C)C)C(C)C
SELFIES: [C][C][Branch1][C][C][C][C@H1][Branch2][#Branch1][Ring1][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=N][O][N][=C][Branch1][C][O][C@H1][Branch1][=Branch1][C][C][C][C][N][N][=C][Branch1][C][O][C][N][=C][Branch1][C][O][C@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][=C][Branch1][C][O][C@@H1][Branch1][#C][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][C][C][N][C][Branch1][C][C][O][C][Branch1][C][O][=N][C@H1][Branch2][Ring1][Ring1][C][Branch1][C][O][=N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C49H81N13O12/c1-25(2)20-34(46(70)60-39(26(3)4)47(71)61-40(27(5)6)49(73)74)57-45(69)36(22-37(53)64)58-44(68)33(17-11-13-19-51)56-38(65)24-55-43(67)35(21-29-23-54-32-16-9-8-14-30(29)32)59-48(72)41(28(7)63)62-42(66)31(52)15-10-12-18-50/h8-9,14,16,23,25-28,31,33-36,39-41,54,63H,10-13,15,17-22,24,50-52H2,1-7H3,(H2,53,64)(H,55,67)(H,56,65)(H,57,69)(H,58,68)(H,59,72)(H,60,70)(H,61,71)(H,62,66)(H,73,74)/t28?,31-,33-,34-,35-,36-,39-,40-,41-/m0/s1
Topological polar surface area: 427.0
XLogP: -3.2
The molecule is a carboxylic ester obtained by the formal condensation of 2-phenylethanol with isobutyric acid. It has a role as a metabolite. It derives from a 2-phenylethanol and an isobutyric acid.
IUPAC name: 2-phenylethyl 2-methylpropanoate
SMILES: CC(C)C(=O)OCCc1ccccc1
SELFIES: [C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C12H16O2/c1-10(2)12(13)14-9-8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
Topological polar surface area: 26.3
XLogP: 3.3
The molecule is an iridoid monoterpenoid that is hexahydro-1H-cyclopenta[c]furan substituted by hydroxy groups at positions 1 and 3a, a 3-oxopropen-2yl group at position 6 and a cis-4-coumaroyloxy moiety at position 4 (the 1S,3aS,4S,6S,6aS stereoisomer). Isolated from the leaves of Viburnum luzonicum, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is an aldehyde, a cinnamate ester, a cyclic ether, an iridoid monoterpenoid, an organic heterobicyclic compound, a secondary alcohol, a tertiary alcohol and a member of phenols. It derives from a cis-4-coumaric acid.
IUPAC name: [(3S,3aS,4S,6S,6aS)-3,6a-dihydroxy-4-(3-oxoprop-1-en-2-yl)-1,3,3a,4,5,6-hexahydrocyclopenta[c]furan-6-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate
SMILES: C=C(C=O)[C@H]1C[C@H](OC(=O)/C=C\c2ccc(O)cc2)[C@@]2(O)CO[C@H](O)[C@@H]12
SELFIES: [C][=C][Branch1][Ring1][C][=O][C@H1][C][C@H1][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][/C][=C][\C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@@][Branch1][C][O][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][=Branch1][Ring1][#Branch1]
InChI: InChI=1S/C19H20O7/c1-11(9-20)14-8-15(19(24)10-25-18(23)17(14)19)26-16(22)7-4-12-2-5-13(21)6-3-12/h2-7,9,14-15,17-18,21,23-24H,1,8,10H2/b7-4-/t14-,15+,17-,18+,19+/m1/s1
Topological polar surface area: 113.0
XLogP: 0.8
The molecule is an alkadiene that is 1,5-octadiene substituted by an ethyl group at position 3. It has a role as a metabolite.
IUPAC name: (5E)-3-ethylocta-1,5-diene
SMILES: C=CC(CC)C/C=C/CC
SELFIES: [C][=C][C][Branch1][Ring1][C][C][C][/C][=C][/C][C]
InChI: InChI=1S/C10H18/c1-4-7-8-9-10(5-2)6-3/h5,7-8,10H,2,4,6,9H2,1,3H3/b8-7+
Topological polar surface area: 0.0
XLogP: 4.0
The molecule is a member of the class of imidazoles that is methimazole in which the nitrogen bearing a hydrogen is converted into its ethoxycarbonyl derivative. A prodrug for methimazol, carbimazole is used for the treatment of hyperthyroidism. It has a role as a prodrug and an antithyroid drug. It is a carbamate ester and a member of 1,3-dihydroimidazole-2-thiones.
IUPAC name: ethyl 3-methyl-2-sulfanylideneimidazole-1-carboxylate
SMILES: CCOC(=O)n1ccn(C)c1=S
SELFIES: [C][C][O][C][=Branch1][C][=O][N][C][=C][N][Branch1][C][C][C][Ring1][=Branch1][=S]
InChI: InChI=1S/C7H10N2O2S/c1-3-11-7(10)9-5-4-8(2)6(9)12/h4-5H,3H2,1-2H3
Topological polar surface area: 64.9
XLogP: 0.7
The molecule is a member of the class of oxazolidinones that is 1,3-oxazolidine-2,4-dione in which the hydrogen attached to the nitrogen is substituted by a phenylamino group and the hydrogens at position 5 are substituted by methyl and 4-phenoxyphenyl groups. It is an aromatic ether, a carbohydrazide and an oxazolidinone.
IUPAC name: 3-anilino-5-methyl-5-(4-phenoxyphenyl)-1,3-oxazolidine-2,4-dione
SMILES: CC1(c2ccc(Oc3ccccc3)cc2)OC(=O)N(Nc2ccccc2)C1=O
SELFIES: [C][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][O][C][=Branch1][C][=O][N][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][#Branch2][=O]
InChI: InChI=1S/C22H18N2O4/c1-22(16-12-14-19(15-13-16)27-18-10-6-3-7-11-18)20(25)24(21(26)28-22)23-17-8-4-2-5-9-17/h2-15,23H,1H3
Topological polar surface area: 67.9
XLogP: 5.0
The molecule is a polyether that is tetraethylene glycol in which the terminal hydroxy hydrogens are replaced by methyl and trimethylsilyl groups. It is a silyl ether and a polyether. It derives from a tetraethylene glycol.
IUPAC name: 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy-trimethylsilane
SMILES: COCCOCCOCCOCCO[Si](C)(C)C
SELFIES: [C][O][C][C][O][C][C][O][C][C][O][C][C][O][Si][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C12H28O5Si/c1-13-5-6-14-7-8-15-9-10-16-11-12-17-18(2,3)4/h5-12H2,1-4H3
Topological polar surface area: 46.2
The molecule is a secondary carboxamide resulting from the formal condensation of the carboxy group of 1H-indole-2-carboxylic acid with the primary amino group of 3-fluoro-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-phenylalaninamide. It is an inhibitor of SARS coronavirus main proteinase and inhibits SARS-CoV-2 replication in cell culture (EC50 = 0.72 muM). It has a role as an EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor and an anticoronaviral agent. It is a secondary carboxamide, a member of pyrrolidin-2-ones, an oligopeptide, an indolecarboxamide, an aldehyde and a member of monofluorobenzenes.
IUPAC name: N-[(2S)-3-(3-fluorophenyl)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-1H-indole-2-carboxamide
SMILES: O=C[C@H](C[C@@H]1CCN=C1O)N=C(O)[C@H](Cc1cccc(F)c1)N=C(O)c1cc2ccccc2[nH]1
SELFIES: [O][=C][C@H1][Branch1][#Branch2][C][C@@H1][C][C][N][=C][Ring1][Branch1][O][N][=C][Branch1][C][O][C@H1][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][=C][Branch1][C][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2]
InChI: InChI=1S/C25H25FN4O4/c26-18-6-3-4-15(10-18)11-21(24(33)28-19(14-31)12-17-8-9-27-23(17)32)30-25(34)22-13-16-5-1-2-7-20(16)29-22/h1-7,10,13-14,17,19,21,29H,8-9,11-12H2,(H,27,32)(H,28,33)(H,30,34)/t17-,19-,21-/m0/s1
Topological polar surface area: 120.0
XLogP: 2.4
The molecule is a cinchona alkaloid consisting of 10,11-dihydrocinchonan bearing hydroxy and ethoxy substituents at positions 9 and 6' respectively. It has a role as an EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor. It is a cinchona alkaloid and an aromatic ether. It derives from a cinchonan.
IUPAC name: (R)-(6-ethoxyquinolin-4-yl)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methanol
SMILES: CCOc1ccc2nccc([C@@H](O)[C@@H]3C[C@@H]4CCN3C[C@@H]4CC)c2c1
SELFIES: [C][C][O][C][=C][C][=C][N][=C][C][=C][Branch2][Ring1][Ring1][C@@H1][Branch1][C][O][C@@H1][C][C@@H1][C][C][N][Ring1][=Branch1][C][C@@H1][Ring1][=Branch1][C][C][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C21H28N2O2/c1-3-14-13-23-10-8-15(14)11-20(23)21(24)17-7-9-22-19-6-5-16(25-4-2)12-18(17)19/h5-7,9,12,14-15,20-21,24H,3-4,8,10-11,13H2,1-2H3/t14-,15-,20-,21+/m0/s1
Topological polar surface area: 45.6
XLogP: 3.5
The molecule is conjugate base of pyropheophorbide a arising from deprotonation of the carboxylic acid function. It is a conjugate base of a pyropheophorbide a.
IUPAC name: 3-[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate
SMILES: C=CC1=C(C)C2=NC1=CC1=NC(=CC3=C(C)C4=C([O-])CC(=C5NC(=C2)[C@@H](C)[C@@H]5CCC(=O)O)C4=N3)C(CC)=C1C
SELFIES: [C][=C][C][=C][Branch1][C][C][C][=N][C][Ring1][=Branch1][=C][C][=N][C][=Branch2][Ring2][S][=C][C][=C][Branch1][C][C][C][=C][Branch1][C][O-1][C][C][=Branch2][Ring1][Branch2][=C][N][C][=Branch1][Branch1][=C][Ring2][Ring1][Ring2][C@@H1][Branch1][C][C][C@@H1][Ring1][#Branch1][C][C][C][=Branch1][C][=O][O][C][Ring2][Ring1][C][=N][Ring2][Ring1][=Branch1][C][Branch1][Ring1][C][C][=C][Ring2][Ring1][=C][C]
InChI: InChI=1S/C33H34N4O3/c1-7-19-15(3)23-12-25-17(5)21(9-10-30(39)40)32(36-25)22-11-29(38)31-18(6)26(37-33(22)31)14-28-20(8-2)16(4)24(35-28)13-27(19)34-23/h7,12-14,17,21,36,38H,1,8-11H2,2-6H3,(H,39,40)/p-1/t17-,21-/m0/s1
Topological polar surface area: 110.0
XLogP: 3.3
The molecule is the cationic sphingoid resulting from the protonation of the amino group of sphingosine. It has a role as a human metabolite. It is a conjugate acid of a sphingosine. It is an enantiomer of a L-erythro-sphingosine(1+).
IUPAC name: [(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]azanium
SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H]([NH3+])CO
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C@@H1][Branch1][C][O][C@@H1][Branch1][C][NH3+1][C][O]
InChI: InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/p+1/b15-14+/t17-,18+/m0/s1
Topological polar surface area: 68.1
XLogP: 5.3
The molecule is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#24, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#24.
IUPAC name: 14-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxytetradecanoate
SMILES: C[C@@H]1O[C@@H](OCCCCCCCCCCCCCC(=O)[O-])[C@H](O)C[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Ring1][Ring2][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1][C@H1][Branch1][C][O][C][C@H1][Ring2][Ring1][Branch2][O]
InChI: InChI=1S/C20H38O6/c1-16-17(21)15-18(22)20(26-16)25-14-12-10-8-6-4-2-3-5-7-9-11-13-19(23)24/h16-18,20-22H,2-15H2,1H3,(H,23,24)/p-1/t16-,17+,18+,20+/m0/s1
Topological polar surface area: 99.0
XLogP: 5.0
The molecule is an oxidized phosphatidylethanolamine 38:4 zwitterion obtained by transfer of a proton from the phosphate to the amino group of 1-octadecanoyl-2-(15-hydroxy-(5Z,8Z,11Z,13E)-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine.
IUPAC name: 2-azaniumylethyl [(2R)-2-[(5Z,8Z,11Z,13E)-15-hydroxyicosa-5,8,11,13-tetraenoyl]oxy-3-octadecanoyloxypropyl] phosphate
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC/C=C\C/C=C\C/C=C\C=C\C(O)CCCCC
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][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N][O][C][=Branch1][C][=O][C][C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][=C][\C][Branch1][C][O][C][C][C][C][C]
InChI: InChI=1S/C43H78NO9P/c1-3-5-7-8-9-10-11-12-13-14-17-20-23-26-30-34-42(46)50-38-41(39-52-54(48,49)51-37-36-44)53-43(47)35-31-27-24-21-18-15-16-19-22-25-29-33-40(45)32-28-6-4-2/h15-16,21-22,24-25,29,33,40-41,45H,3-14,17-20,23,26-28,30-32,34-39,44H2,1-2H3,(H,48,49)/b16-15-,24-21-,25-22-,33-29+/t40?,41-/m1/s1
Topological polar surface area: 159.0
XLogP: 11.5
The molecule is a sialotriaosylceramide consisting of beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc attached to the primary hydroxy function of ceramide(d18:1/22:0). It has a role as a mouse metabolite. It derives from a docosanoic acid.
IUPAC name: (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(E,2S,3R)-2-(docosanoylamino)-3-hydroxyoctadec-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](N=C(C)O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@H](O)[C@H]1O)N=C(O)CCCCCCCCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C@@H1][Branch1][C][O][C@H1][Branch2][#Branch1][Ring2][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Branch1][=C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][Ring2][=Branch2][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][O][Ring2][Ring1][Ring2][C@H1][Ring2][Ring1][=C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][=Branch2][O][N][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C63H116N2O21/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-50(73)65-44(45(70)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2)42-81-60-55(77)54(76)57(49(41-68)83-60)84-61-56(78)59(53(75)48(40-67)82-61)86-63(62(79)80)38-46(71)51(64-43(3)69)58(85-63)52(74)47(72)39-66/h34,36,44-49,51-61,66-68,70-72,74-78H,4-33,35,37-42H2,1-3H3,(H,64,69)(H,65,73)(H,79,80)/b36-34+/t44-,45+,46-,47+,48+,49+,51+,52+,53-,54+,55+,56+,57+,58+,59-,60+,61-,63-/m0/s1
Topological polar surface area: 373.0
XLogP: 9.9
The molecule is a methyl glycoside that is beta-D-Gal-(1->4)-[beta-D-Gal-(1->4)-beta-D-Glc-(1->6)]-beta-D-GlcNAc in which the hydroxy group at position 6 of the galactose residue linked to O-4 of the reducing end glucosyl residue is replaced by an ammoniumyl group and the hydroxy group at the reducing-end anomeric centre is methylated. It contains an azaniumyl group. It derives from a beta-D-Galp-(1->4)-[beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc.
IUPAC name: [(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-2-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-4-hydroxy-6-methoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylazanium
SMILES: CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](C[NH3+])[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1N=C(C)O
SELFIES: [C][O][C@@H1][O][C@H1][Branch2][Ring2][O][C][O][C@@H1][O][C@H1][Branch1][Ring1][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][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][O][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][NH3+1][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][O][N][=C][Branch1][C][C][O]
InChI: InChI=1S/C27H48N2O20/c1-7(32)29-12-15(35)23(49-26-19(39)16(36)13(33)8(3-28)44-26)11(47-24(12)42-2)6-43-25-21(41)18(38)22(10(5-31)46-25)48-27-20(40)17(37)14(34)9(4-30)45-27/h8-27,30-31,33-41H,3-6,28H2,1-2H3,(H,29,32)/p+1/t8-,9-,10-,11-,12-,13+,14+,15-,16+,17+,18-,19-,20-,21-,22-,23-,24-,25-,26+,27+/m1/s1
Topological polar surface area: 353.0
XLogP: -8.2
The molecule is a divalent inorganic anion obtained by removal of both protons from diphosphonic acid. It is a phosphorus oxoanion and a divalent inorganic anion. It is a conjugate base of a diphosphonate(1-).
SMILES: O=P(=O)OP(=O)=O
SELFIES: [O][=P][=Branch1][C][=O][O][P][=Branch1][C][=O][=O]
InChI: InChI=1S/O5P2/c1-6(2)5-7(3)4
Topological polar surface area: 77.5
XLogP: -2.1
The molecule is a cyclic beta-diketone consisting of indane-1,3-dione having a 4-methoxyphenyl substituent at the 4-position. It has a role as an anticoagulant and a vitamin K antagonist. It is a beta-diketone and an aromatic ketone. It derives from a hydride of an indane.
IUPAC name: 2-(4-methoxyphenyl)indene-1,3-dione
SMILES: COc1ccc(C2C(=O)c3ccccc3C2=O)cc1
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][Ring1][P]
InChI: InChI=1S/C16H12O3/c1-19-11-8-6-10(7-9-11)14-15(17)12-4-2-3-5-13(12)16(14)18/h2-9,14H,1H3
Topological polar surface area: 43.4
XLogP: 2.9
The molecule is conjugate acid of N-(3-acetamidopropyl)-4-aminobutanal arising from deprotonation of the secondary amino function. It is a conjugate acid of a N-(3-acetamidopropyl)-4-aminobutanal.
IUPAC name: 3-acetamidopropyl(4-oxobutyl)azanium
SMILES: CC(O)=NCCC[NH2+]CCCC=O
SELFIES: [C][C][Branch1][C][O][=N][C][C][C][NH2+1][C][C][C][C][=O]
InChI: InChI=1S/C9H18N2O2/c1-9(13)11-7-4-6-10-5-2-3-8-12/h8,10H,2-7H2,1H3,(H,11,13)/p+1
Topological polar surface area: 62.8
XLogP: -0.7
The molecule is an alpha-amino-acid cation obtained by deprotonation of the carboxy group and protonation of the amino groups of (3S)-3-hydroxy-L-lysine: major species at pH 7.3. It is a conjugate acid of a (3S)-3-hydroxy-L-lysine.
IUPAC name: (2S,3S)-2,6-bis(azaniumyl)-3-hydroxyhexanoate
SMILES: N[C@H](C(=O)O)[C@@H](O)CCC[NH3+]
SELFIES: [N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C][C][C][NH3+1]
InChI: InChI=1S/C6H14N2O3/c7-3-1-2-4(9)5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/p+1/t4-,5-/m0/s1
Topological polar surface area: 116.0
XLogP: -3.6
The molecule is a pentacyclic triterpenoid that is oleanolic acid substituted by hydroxy groups at positions 2, 6 and 23. It has a role as an antifungal agent and a metabolite. It is a pentacyclic triterpenoid, a tetrol and a monocarboxylic acid. It derives from an oleanolic acid. It derives from a hydride of an oleanane.
IUPAC name: (4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11S,12aR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
SMILES: CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@]43C)[C@@H]2C1
SELFIES: [C][C][Branch1][C][C][C][C][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Branch1][C][C][C][=Branch2][Ring2][Branch2][=C][C][C@@H1][C@@][Branch1][C][C][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@][Branch1][C][C][Branch1][Ring1][C][O][C@@H1][Ring1][N][C@H1][Branch1][C][O][C][C@][Ring1][P][Ring2][Ring1][=Branch1][C][C@@H1][Ring2][Ring1][=C][C][Ring2][Ring2][Ring1]
InChI: InChI=1S/C30H48O6/c1-25(2)9-11-30(24(35)36)12-10-28(5)17(18(30)13-25)7-8-21-26(3)14-20(33)23(34)27(4,16-31)22(26)19(32)15-29(21,28)6/h7,18-23,31-34H,8-16H2,1-6H3,(H,35,36)/t18-,19+,20-,21+,22+,23-,26+,27-,28+,29+,30-/m0/s1
Topological polar surface area: 118.0
XLogP: 4.5
The molecule is a member of the class of phthalazines that is phthalazine in which the hydrogens at positions 1 and 4have been replaced by a p-chlorophenylamino group and a pyridin-4-ylmethyl group, respectively. It is a multi-targeted tyrosine kinase inhibitor for all isoforms of VEGFR, PDGFR and c-Kit. It has a role as an antineoplastic agent, an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor, an angiogenesis inhibitor and a vascular endothelial growth factor receptor antagonist. It is a member of phthalazines, a member of pyridines, a member of monochlorobenzenes and a secondary amino compound.
IUPAC name: N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine
SMILES: Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
SELFIES: [Cl][C][=C][C][=C][Branch2][Ring1][O][N][C][=N][N][=C][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][P][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch2]
InChI: InChI=1S/C20H15ClN4/c21-15-5-7-16(8-6-15)23-20-18-4-2-1-3-17(18)19(24-25-20)13-14-9-11-22-12-10-14/h1-12H,13H2,(H,23,25)
Topological polar surface area: 50.7
XLogP: 4.5
The molecule is a pentapeptide comprising L-tryptophan, glycine, L-isoleucine, and two L-histidine residues coupled in sequence by peptide linkages. It has a role as an epitope.
IUPAC name: (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILES: CCC(C)[C@H](N=C(O)CN=C(O)[C@@H](N)Cc1c[nH]c2ccccc12)C(O)=N[C@@H](Cc1cnc[nH]1)C(O)=N[C@@H](Cc1cnc[nH]1)C(=O)O
SELFIES: [C][C][C][Branch1][C][C][C@H1][Branch2][Ring1][=C][N][=C][Branch1][C][O][C][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C31H40N10O6/c1-3-17(2)27(41-26(42)14-36-28(43)22(32)8-18-11-35-23-7-5-4-6-21(18)23)30(45)39-24(9-19-12-33-15-37-19)29(44)40-25(31(46)47)10-20-13-34-16-38-20/h4-7,11-13,15-17,22,24-25,27,35H,3,8-10,14,32H2,1-2H3,(H,33,37)(H,34,38)(H,36,43)(H,39,45)(H,40,44)(H,41,42)(H,46,47)/t17?,22-,24-,25-,27-/m0/s1
Topological polar surface area: 253.0
XLogP: -2.2
The molecule is a dipeptide formed from two L-phenylalanine residues. It has a role as a human blood serum metabolite and a Mycoplasma genitalium metabolite. It derives from a L-phenylalanine.
IUPAC name: (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
SMILES: N[C@@H](Cc1ccccc1)C(O)=N[C@@H](Cc1ccccc1)C(=O)O
SELFIES: [N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C18H20N2O3/c19-15(11-13-7-3-1-4-8-13)17(21)20-16(18(22)23)12-14-9-5-2-6-10-14/h1-10,15-16H,11-12,19H2,(H,20,21)(H,22,23)/t15-,16-/m0/s1
Topological polar surface area: 92.4
XLogP: -0.8
The molecule is a eudesmane sesquiterpenoid that is eudesmane carrying three hydroxy substituents at positions 1, 4 and 6. It has a role as a plant metabolite. It is a eudesmane sesquiterpenoid and a triol.
IUPAC name: (1R,4S,4aS,5S,6S,8aR)-4,8a-dimethyl-6-propan-2-yl-1,2,3,4a,5,6,7,8-octahydronaphthalene-1,4,5-triol
SMILES: CC(C)[C@@H]1CC[C@@]2(C)[C@H](O)CC[C@](C)(O)[C@@H]2[C@H]1O
SELFIES: [C][C][Branch1][C][C][C@@H1][C][C][C@@][Branch1][C][C][C@H1][Branch1][C][O][C][C][C@][Branch1][C][C][Branch1][C][O][C@@H1][Ring1][#Branch2][C@H1][Ring1][=C][O]
InChI: InChI=1S/C15H28O3/c1-9(2)10-5-7-14(3)11(16)6-8-15(4,18)13(14)12(10)17/h9-13,16-18H,5-8H2,1-4H3/t10-,11+,12-,13+,14-,15-/m0/s1
Topological polar surface area: 60.7
XLogP: 2.0
The molecule is an alkanethiol that is propane substituted by a thiol group at position 1. It has a role as a plant metabolite.
IUPAC name: propane-1-thiol
SMILES: CCCS
SELFIES: [C][C][C][S]
InChI: InChI=1S/C3H8S/c1-2-3-4/h4H,2-3H2,1H3
Topological polar surface area: 1.0
XLogP: 1.8
The molecule is a sulfonamide that consists of N,N-dimethyltryptamine bearing an additional (N-methylsulfamoyl)methyl substituent at position 5. Selective agonist for a vascular 5-HT1 receptor subtype (probably a member of the 5-HT1D family). Used (in the form of its succinate salt) for the acute treatment of migraine with or without aura in adults. It has a role as a serotonergic agonist and a vasoconstrictor agent. It is a sulfonamide and a member of tryptamines. It derives from a N,N-dimethyltryptamine. It is a conjugate acid of a sumatriptan(1+).
IUPAC name: 1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-methylmethanesulfonamide
SMILES: CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1
SELFIES: [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][NH1][C][=C][Branch1][Branch2][C][C][N][Branch1][C][C][C][C][Ring1][#Branch2][=C][Ring1][=C]
InChI: InChI=1S/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3
Topological polar surface area: 73.6
XLogP: 0.9