introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is tetraanion of ADP-D-ribose 2'-phosphate. It has a role as a human metabolite. It is a conjugate base of an ADP-D-ribose 2'-phosphate.
IUPAC name: [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate
SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OC2O[C@H](CO)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1OP(=O)([O-])[O-]
SELFIES: [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch2][Ring2][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][=Branch2][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C15H24N5O17P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-11(35-38(25,26)27)9(23)6(33-14)2-32-39(28,29)37-40(30,31)36-15-10(24)8(22)5(1-21)34-15/h3-6,8-11,14-15,21-24H,1-2H2,(H,28,29)(H,30,31)(H2,16,17,18)(H2,25,26,27)/p-4/t5-,6-,8-,9-,10-,11-,14-,15?/m1/s1
Topological polar surface area: 349.0
XLogP: -7.0
The molecule is an aryloxypyrimidine having a 4,6-diphenoxypyrimidine skeleton in which one of the phenyl rings is cyano-substituted at C-2 and the other carries a 1-carboxy-2-methoxyethenyl substituent, also at C-2. It is a metabolite of the fungicidal agrochemical azoxystrobin. It has a role as a marine xenobiotic metabolite. It is an aromatic ether, an aryloxypyrimidine, an enol ether and a nitrile.
IUPAC name: (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoic acid
SMILES: CO/C=C(/C(=O)O)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1
SELFIES: [C][O][/C][=C][Branch1][=Branch1][/C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][Branch1][N][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][=N][C][=N][Ring1][#C]
InChI: InChI=1S/C21H15N3O5/c1-27-12-16(21(25)26)15-7-3-5-9-18(15)29-20-10-19(23-13-24-20)28-17-8-4-2-6-14(17)11-22/h2-10,12-13H,1H3,(H,25,26)/b16-12+
Topological polar surface area: 115.0
XLogP: 3.4
The molecule is an O-acylcarnitine that is the 2,6-dimethylheptanoyl derivative of carnitine. It has a role as a human urinary metabolite and a human blood serum metabolite. It is an O-acylcarnitine, an ammonium betaine and a carboxylic ester.
IUPAC name: 3-(2,6-dimethylheptanoyloxy)-4-(trimethylazaniumyl)butanoate
SMILES: CC(C)CCCC(C)C(=O)OC(CC(=O)[O-])C[N+](C)(C)C
SELFIES: [C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C16H31NO4/c1-12(2)8-7-9-13(3)16(20)21-14(10-15(18)19)11-17(4,5)6/h12-14H,7-11H2,1-6H3
Topological polar surface area: 66.4
XLogP: 3.7
The molecule is the ketoaldose phosphate that is the 4-phosphate of 3-dehydro-L-erythrose. It is a ketoaldose phosphate and an aldehyde. It derives from a L-erythrose.
IUPAC name: [(3R)-3-hydroxy-2,4-dioxobutyl] dihydrogen phosphate
SMILES: O=C[C@@H](O)C(=O)COP(=O)(O)O
SELFIES: [O][=C][C@@H1][Branch1][C][O][C][=Branch1][C][=O][C][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C4H7O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3,6H,2H2,(H2,8,9,10)/t3-/m1/s1
Topological polar surface area: 121.0
XLogP: -2.7
The molecule is a triterpenoid saponin with gypsogenin as the aglycone species. It is isolated from the roots of Gypsophila oldhamiana and exhibits inhibitory activity against pancreatic lipase. It has a role as an EC 3.1.1.3 (triacylglycerol lipase) inhibitor and a plant metabolite. It is a pentacyclic triterpenoid, an aldehyde, a triterpenoid saponin and a methyl ester. It derives from a gypsogenin. It derives from a hydride of an oleanane.
IUPAC name: methyl (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylate
SMILES: COC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4CC=C5[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](C)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)CC[C@@]5(C)[C@]4(C)CC[C@H]3[C@]2(C)C=O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O
SELFIES: [C][O][C][=Branch1][C][=O][C@H1][O][C@@H1][Branch2][#Branch2][#Branch2][O][C@H1][C][C][C@][Branch1][C][C][C@H1][C][C][=C][C@@H1][C][C][Branch1][C][C][Branch1][C][C][C][C][C@][Ring1][Branch2][Branch2][=Branch1][=C][C][=Branch1][C][=O][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][O][C@@H1][Branch1][C][C][C@H1][Branch1][P][O][C@@H1][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Ring2][Ring1][=N][O][C][C][C@@][Ring2][Branch1][#Branch1][Branch1][C][C][C@][Ring2][Branch1][N][Branch1][C][C][C][C][C@H1][Ring2][=Branch1][C][C@][Ring2][=Branch1][=Branch1][Branch1][C][C][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][P][O][C@@H1][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C@@H1][Ring2][Branch2][=Branch1][O]
InChI: InChI=1S/C71H112O36/c1-26-37(77)44(84)55(105-62-50(90)53(103-60-47(87)42(82)40(80)32(21-72)98-60)51(27(2)97-62)101-58-45(85)38(78)30(75)23-94-58)63(96-26)107-65(92)71-18-16-66(3,4)20-29(71)28-10-11-35-67(5)14-13-36(68(6,25-74)34(67)12-15-70(35,8)69(28,7)17-19-71)100-64-56(106-61-48(88)43(83)41(81)33(22-73)99-61)52(49(89)54(104-64)57(91)93-9)102-59-46(86)39(79)31(76)24-95-59/h10,25-27,29-56,58-64,72-73,75-90H,11-24H2,1-9H3/t26-,27+,29+,30-,31-,32-,33-,34-,35-,36+,37+,38+,39+,40-,41+,42+,43+,44+,45-,46-,47-,48-,49+,50-,51+,52+,53+,54+,55-,56-,58+,59+,60+,61+,62+,63+,64-,67+,68+,69-,70-,71+/m1/s1
Topological polar surface area: 554.0
XLogP: -3.5
The molecule is a dihydrocarveol with (1S,2S,4S)-stereochemistry. It has a role as a plant metabolite. It is an enantiomer of a (-)-dihydrocarveol.
IUPAC name: (1S,2S,5S)-2-methyl-5-prop-1-en-2-ylcyclohexan-1-ol
SMILES: C=C(C)[C@H]1CC[C@H](C)[C@@H](O)C1
SELFIES: [C][=C][Branch1][C][C][C@H1][C][C][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C][Ring1][Branch2]
InChI: InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9-,10-/m0/s1
Topological polar surface area: 20.2
XLogP: 3.0
The molecule is a hydroxyisoflavone, isoflavone dimer obtained from Ficus mucuso. It has a role as a plant metabolite and an EC 3.2.1.31 (beta-glucuronidase) inhibitor.
IUPAC name: 3-[3-[(E)-2-[(1S,2S)-2-[5-(5,7-dihydroxy-4-oxochromen-3-yl)-2-hydroxyphenyl]-1,4-dimethylcyclohex-3-en-1-yl]ethenyl]-4-hydroxyphenyl]-5,7-dihydroxychromen-4-one
SMILES: CC1=C[C@H](c2cc(-c3coc4cc(O)cc(O)c4c3=O)ccc2O)[C@](C)(/C=C/c2cc(-c3coc4cc(O)cc(O)c4c3=O)ccc2O)CC1
SELFIES: [C][C][=C][C@H1][Branch2][Ring2][Ring1][C][=C][C][Branch2][Ring1][=Branch1][C][=C][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][Ring1][N][=O][=C][C][=C][Ring2][Ring1][Ring1][O][C@][Branch1][C][C][Branch2][Ring2][Branch1][/C][=C][/C][=C][C][Branch2][Ring1][=Branch1][C][=C][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][Ring1][N][=O][=C][C][=C][Ring2][Ring1][Ring1][O][C][C][Ring2][Ring2][P]
InChI: InChI=1S/C40H32O10/c1-20-7-9-40(2,10-8-23-12-21(3-5-30(23)43)27-18-49-34-16-24(41)14-32(45)36(34)38(27)47)29(11-20)26-13-22(4-6-31(26)44)28-19-50-35-17-25(42)15-33(46)37(35)39(28)48/h3-6,8,10-19,29,41-46H,7,9H2,1-2H3/b10-8+/t29-,40+/m1/s1
Topological polar surface area: 174.0
XLogP: 7.7
The molecule is a trienoic fatty acid, that is octadecanoic acid containing double bonds at positions 9, 12 and 15 and a triple bond at position 6. Isolated from Dicranum scoparium, it exhibits antibacterial activity and inhibitory activity against arachidonate 15-lipoxygenase. It has a role as a metabolite, an antibacterial agent and an EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor. It is an acetylenic fatty acid, a long-chain fatty acid, a straight-chain fatty acid and a trienoic fatty acid.
IUPAC name: (9Z,12Z,15Z)-octadeca-9,12,15-trien-6-ynoic acid
SMILES: CC/C=C\C/C=C\C/C=C\CC#CCCCCC(=O)O
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][#C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C18H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11,14-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-
Topological polar surface area: 37.3
XLogP: 5.0
The molecule is a tetrapeptide composed of L-alanine, two L-leucine units, and an L-histidine joined in sequence. It has a role as a metabolite. It derives from a L-alanine, a L-leucine and a L-histidine.
IUPAC name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILES: CC(C)C[C@H](N=C(O)[C@H](C)N)C(O)=N[C@@H](CC(C)C)C(O)=N[C@@H](Cc1cnc[nH]1)C(=O)O
SELFIES: [C][C][Branch1][C][C][C][C@H1][Branch1][O][N][=C][Branch1][C][O][C@H1][Branch1][C][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][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/C21H36N6O5/c1-11(2)6-15(25-18(28)13(5)22)19(29)26-16(7-12(3)4)20(30)27-17(21(31)32)8-14-9-23-10-24-14/h9-13,15-17H,6-8,22H2,1-5H3,(H,23,24)(H,25,28)(H,26,29)(H,27,30)(H,31,32)/t13-,15-,16-,17-/m0/s1
Topological polar surface area: 179.0
XLogP: -1.4
The molecule is a 3-O-(geranylgeranyl)glycerol 1-phosphate. It is a conjugate acid of a sn-3-O-(geranylgeranyl)glycerol 1-phosphate(2-). It is an enantiomer of a sn-1-O-(geranylgeranyl)glycerol 3-phosphate.
IUPAC name: [(2S)-2-hydroxy-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propyl] dihydrogen phosphate
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COC[C@H](O)COP(=O)(O)O
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][O][C][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C23H41O6P/c1-19(2)9-6-10-20(3)11-7-12-21(4)13-8-14-22(5)15-16-28-17-23(24)18-29-30(25,26)27/h9,11,13,15,23-24H,6-8,10,12,14,16-18H2,1-5H3,(H2,25,26,27)/b20-11+,21-13+,22-15+/t23-/m0/s1
Topological polar surface area: 96.2
XLogP: 4.8
The molecule is a toluene meta-diisocyanate in which the isocyanato groups are at positions 2 and 6 relative to the methyl group on the benzene ring. It has a role as a hapten and an allergen.
IUPAC name: 1,3-diisocyanato-2-methylbenzene
SMILES: Cc1c(N=C=O)cccc1N=C=O
SELFIES: [C][C][=C][Branch1][Ring2][N][=C][=O][C][=C][C][=C][Ring1][=Branch2][N][=C][=O]
InChI: InChI=1S/C9H6N2O2/c1-7-8(10-5-12)3-2-4-9(7)11-6-13/h2-4H,1H3
Topological polar surface area: 58.9
XLogP: 3.9
The molecule is a macrolide that is a C-7 epimer of zeaenol. Isolated from Fungi, it exhibits inhibitory activity against NF-kappaB. It has a role as a metabolite and a NF-kappaB inhibitor. It is an aromatic ether, a macrolide, a member of phenols and a secondary alcohol.
IUPAC name: (4S,6E,8R,9S,10S,12E)-8,9,10,18-tetrahydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one
SMILES: COc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)[C@H](O)/C=C/C[C@H](C)OC2=O
SELFIES: [C][O][C][=C][C][Branch1][C][O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][/C][=C][/C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][/C][=C][/C][C@H1][Branch1][C][C][O][C][Ring2][Ring1][Ring1][=O]
InChI: InChI=1S/C19H24O7/c1-11-5-3-7-14(20)18(23)15(21)8-4-6-12-9-13(25-2)10-16(22)17(12)19(24)26-11/h3-4,6-7,9-11,14-15,18,20-23H,5,8H2,1-2H3/b6-4+,7-3+/t11-,14+,15-,18+/m0/s1
Topological polar surface area: 116.0
XLogP: 2.2
The molecule is a member of the class of pyrazoles that is N-[4-(pyrazol-1-yl)phenyl]glycinamide in which the pyrazole ring is substituted at positions 3 and 5 by trifluoromethyl and phenanthrene-2-yl groups respectively. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor, an antineoplastic agent and an apoptosis inducer. It is a member of pyrazoles, a member of phenanthrenes, an organofluorine compound, a glycine derivative, an aromatic amide and an antibiotic antifungal drug.
IUPAC name: 2-amino-N-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetamide
SMILES: NCC(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(ccc4ccccc43)c2)cc1
SELFIES: [N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring2][Branch2][N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][=Branch2][C][=C][C][=C][C][Branch1][=N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=C][Ring1][=C][C][=C][Ring2][Ring1][=N]
InChI: InChI=1S/C26H19F3N4O/c27-26(28,29)24-14-23(33(32-24)20-10-8-19(9-11-20)31-25(34)15-30)18-7-12-22-17(13-18)6-5-16-3-1-2-4-21(16)22/h1-14H,15,30H2,(H,31,34)
Topological polar surface area: 72.9
XLogP: 5.2
The molecule is tetraanion of ADP-D-ribose 1''-phosphate arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of an ADP-D-ribose 1''-phosphate.
IUPAC name: [(2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl] phosphate
SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H](OP(=O)([O-])[O-])[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
SELFIES: [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch2][Ring2][#Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@H1][O][C@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@H1][Branch1][C][O][C@@H1][Ring1][O][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][=N][O]
InChI: InChI=1S/C15H24N5O17P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(34-14)1-32-39(28,29)37-40(30,31)33-2-6-9(22)11(24)15(35-6)36-38(25,26)27/h3-6,8-11,14-15,21-24H,1-2H2,(H,28,29)(H,30,31)(H2,16,17,18)(H2,25,26,27)/p-4/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1
Topological polar surface area: 349.0
XLogP: -7.6
The molecule is a 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is replaced by bromine. Synthetic brominated derivative and structural analog of pyruvic acid. Highly reactive alkylating agent. Anti-cancer drug It has a role as an alkylating agent and an antineoplastic agent. It is a 2-oxo monocarboxylic acid and an organobromine compound. It derives from a pyruvic acid. It is a conjugate acid of a 3-bromopyruvate.
IUPAC name: 3-bromo-2-oxopropanoic acid
SMILES: O=C(O)C(=O)CBr
SELFIES: [O][=C][Branch1][C][O][C][=Branch1][C][=O][C][Br]
InChI: InChI=1S/C3H3BrO3/c4-1-2(5)3(6)7/h1H2,(H,6,7)
Topological polar surface area: 54.4
XLogP: 0.5
The molecule is an O-acyl-L-carnitine in which the acyl group is specified as myristoyl (tetradecanoyl). It has a role as a human metabolite. It is an O-tetradecanoylcarnitine and a saturated fatty acyl-L-carnitine.
IUPAC name: (3R)-3-tetradecanoyloxy-4-(trimethylazaniumyl)butanoate
SMILES: CCCCCCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C21H41NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(17-20(23)24)18-22(2,3)4/h19H,5-18H2,1-4H3/t19-/m1/s1
Topological polar surface area: 66.4
XLogP: 6.6
The molecule is an organic heterotricyclic compound that is 3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline which is substituted by a pyridin-3-yl at position 4 and by fluorines at positions 6 and 8. It is an organic heterotricyclic compound, a member of pyridines, an organofluorine compound and a secondary amino compound.
IUPAC name: 6,8-difluoro-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILES: Fc1cc(F)c2c(c1)C1C=CCC1C(c1cccnc1)N2
SELFIES: [F][C][=C][C][Branch1][C][F][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][C][=C][C][C][Ring1][Branch1][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Ring1][S]
InChI: InChI=1S/C17H14F2N2/c18-11-7-14-12-4-1-5-13(12)16(10-3-2-6-20-9-10)21-17(14)15(19)8-11/h1-4,6-9,12-13,16,21H,5H2
Topological polar surface area: 24.9
XLogP: 3.5
The molecule is a beta-diketone that is acetylacetone (acac) in which both methyl groups have been replaced by phenyl groups. It is a minor constituent of the root extract of licorice (Glycyrrhiza glabra) and exhibits antimutagenic and anticancer effects. It has a role as an antineoplastic agent, a metabolite and an antimutagen. It is a beta-diketone and an aromatic ketone.
IUPAC name: 1,3-diphenylpropane-1,3-dione
SMILES: O=C(CC(=O)c1ccccc1)c1ccccc1
SELFIES: [O][=C][Branch1][=C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C15H12O2/c16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13/h1-10H,11H2
Topological polar surface area: 34.1
XLogP: 3.1
The molecule is a sulfone resulting from the oxidation of the sulfur attached to one of the phenyl groups of GW 501516. It is a urinary metabolite of GW 501516 (a failed drug candidate and gene doping agent whose use by athletes has been prohibited by the World Anti-Doping Agency), so detection of the sulfone in sports drugs testing can be used to prove GW 501516 doping. It is a sulfone, a member of 1,3-thiazoles, an aromatic ether, a monocarboxylic acid and an organofluorine compound. It derives from a GW 501516 sulfoxide and a GW 501516.
IUPAC name: 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfonyl]phenoxy]acetic acid
SMILES: Cc1cc(S(=O)(=O)Cc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
SELFIES: [C][C][=C][C][Branch2][Ring2][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][S][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][=N][C][=Ring1][#C][C][=C][C][=C][Ring2][Ring1][#Branch2][O][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C21H18F3NO5S2/c1-12-9-16(7-8-17(12)30-10-19(26)27)32(28,29)11-18-13(2)25-20(31-18)14-3-5-15(6-4-14)21(22,23)24/h3-9H,10-11H2,1-2H3,(H,26,27)
Topological polar surface area: 130.0
XLogP: 4.6
The molecule is a cycloalkene that consists of cyclopropane having a double bond in the ring. The parent of the class of cyclopropenes. It is a cycloalkene and a member of cyclopropenes.
IUPAC name: cyclopropene
SMILES: C1=CC1
SELFIES: [C][=C][C][Ring1][Ring1]
InChI: InChI=1S/C3H4/c1-2-3-1/h1-2H,3H2
Topological polar surface area: 0.0
XLogP: 1.1
The molecule is a ceramide obtained by formal condensation of the carboxy group of tricosanoic acid with the amino group of 14-methylhexadecasphingosine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a ceramide and a Cer(d40:1). It derives from a 14-methylhexadecasphingosine and a tricosanoic acid.
IUPAC name: N-[(E,2S,3R)-1,3-dihydroxy-14-methylhexadec-4-en-2-yl]tricosanamide
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCC(C)CC
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][=N][C@@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][/C][=C][/C][C][C][C][C][C][C][C][C][Branch1][C][C][C][C]
InChI: InChI=1S/C40H79NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-29-32-35-40(44)41-38(36-42)39(43)34-31-28-25-23-22-24-27-30-33-37(3)5-2/h31,34,37-39,42-43H,4-30,32-33,35-36H2,1-3H3,(H,41,44)/b34-31+/t37?,38-,39+/m0/s1
Topological polar surface area: 69.6
XLogP: 15.8
The molecule is a hydroperoxy fatty acid that is 9-hydroperoxy derivative of (10E)-octadecenoic acid. It derives from an oleic acid. It is a conjugate acid of a 9-hydroperoxy-10E-octadecenoate.
IUPAC name: (E)-9-hydroperoxyoctadec-10-enoic acid
SMILES: CCCCCCC/C=C/C(CCCCCCCC(=O)O)OO
SELFIES: [C][C][C][C][C][C][C][/C][=C][/C][Branch1][=N][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][O][O]
InChI: InChI=1S/C18H34O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h11,14,17,21H,2-10,12-13,15-16H2,1H3,(H,19,20)/b14-11+
Topological polar surface area: 66.8
XLogP: 5.8
The molecule is a tetrahydroxyflavanone that is (2S)-flavanone substituted by hydroxy group at positions 5, 7, 3' and 4' and a geranyl group at position 6. Isolated from Macaranga tanarius and propolis collected in Okinawa, it exhibits radical scavenging activity. It has a role as a metabolite and a radical scavenger. It is a tetrahydroxyflavanone and a member of 4'-hydroxyflavanones.
IUPAC name: (2S)-2-(3,4-dihydroxyphenyl)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one
SMILES: CC(C)=CCC/C(C)=C/Cc1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccc(O)c(O)c1)O2
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][=C][Branch1][C][O][C][=C][C][=Branch1][Branch1][=C][Ring1][#Branch1][O][C][=Branch1][C][=O][C][C@@H1][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][Ring1][P]
InChI: InChI=1S/C25H28O6/c1-14(2)5-4-6-15(3)7-9-17-19(27)12-23-24(25(17)30)21(29)13-22(31-23)16-8-10-18(26)20(28)11-16/h5,7-8,10-12,22,26-28,30H,4,6,9,13H2,1-3H3/b15-7+/t22-/m0/s1
Topological polar surface area: 107.0
XLogP: 5.8
The molecule is a member of the class of hydroxybiphenyls that is biphenyl with hydroxy groups at positions 4 and 4'. It derives from a hydride of a biphenyl.
IUPAC name: 4-(4-hydroxyphenyl)phenol
SMILES: Oc1ccc(-c2ccc(O)cc2)cc1
SELFIES: [O][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][Ring1][=N]
InChI: InChI=1S/C12H10O2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8,13-14H
Topological polar surface area: 40.5
XLogP: 3.6
The molecule is a sesquiterpenoid fungal metabolite isolated from Fusarium culmorum. It has a role as a fungal metabolite and a mycotoxin. It is a sesquiterpenoid, a diol, a carbotricyclic compound and a secondary alcohol.
IUPAC name: (1S,2R,7R,8R,9S,11R)-2,6,6,9-tetramethyltricyclo[5.4.0.02,9]undecane-8,11-diol
SMILES: CC1(C)CCC[C@]2(C)[C@@H]3[C@H]1[C@@H](O)[C@@]2(C)C[C@H]3O
SELFIES: [C][C][Branch1][C][C][C][C][C][C@][Branch1][C][C][C@@H1][C@H1][Ring1][=Branch2][C@@H1][Branch1][C][O][C@@][Ring1][#Branch1][Branch1][C][C][C][C@H1][Ring1][Branch2][O]
InChI: InChI=1S/C15H26O2/c1-13(2)6-5-7-14(3)10-9(16)8-15(14,4)12(17)11(10)13/h9-12,16-17H,5-8H2,1-4H3/t9-,10+,11+,12-,14-,15-/m1/s1
Topological polar surface area: 40.5
XLogP: 3.3
The molecule is a tryptophan derivative that is tryptophan in which the hydrogen at position 6 of the indole ring has been replaced by a chlorine. It is a tryptophan derivative, a non-proteinogenic alpha-amino acid and an organochlorine compound.
IUPAC name: 2-amino-3-(6-chloro-1H-indol-3-yl)propanoic acid
SMILES: NC(Cc1c[nH]c2cc(Cl)ccc12)C(=O)O
SELFIES: [N][C][Branch2][Ring1][C][C][C][=C][NH1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C11H11ClN2O2/c12-7-1-2-8-6(3-9(13)11(15)16)5-14-10(8)4-7/h1-2,4-5,9,14H,3,13H2,(H,15,16)
Topological polar surface area: 79.1
XLogP: -0.3