introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a 3-oxo Delta(1)-steroid with 5beta-configuration formed from 17beta-hydroxyandrosta-1,4-dien-3-one by reduction across the C4-C5 double bond. It has a role as a human xenobiotic metabolite. It is a 17beta-hydroxy steroid and a 3-oxo-Delta(1) steroid. It derives from a 5beta-androstane.
IUPAC name: (5R,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILES: C[C@]12C=CC(=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
SELFIES: [C][C@][C][=C][C][=Branch1][C][=O][C][C@H1][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C][C][C@][Branch1][C][C][C@@H1][Branch1][C][O][C][C][C@@H1][Ring1][O][Ring1][#Branch1]
InChI: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,12,14-17,21H,3-6,8,10-11H2,1-2H3/t12-,14+,15+,16+,17+,18+,19+/m1/s1
Topological polar surface area: 37.3
XLogP: 4.0
The molecule is an androstane sulfate that is 5alpha-androstan-3beta,17beta-diol in which both hydroxy hydrogens have been replaced by sulfo groups. It derives from a 5alpha-androstane-3beta,17beta-diol. It is a conjugate acid of a 5alpha-androstane-3beta,17beta-diol disulfate anion and a 5alpha-androstane-3beta,17beta-diol disulfate(2-).
IUPAC name: [(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] hydrogen sulfate
SMILES: C[C@]12CC[C@H](OS(=O)(=O)O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OS(=O)(=O)O)CC[C@@H]12
SELFIES: [C][C@][C][C][C@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C@@H1][Ring1][O][C][C][C@@H1][C@@H1][Ring1][#C][C][C][C@][Branch1][C][C][C@@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][C@@H1][Ring1][#C][Ring1][O]
InChI: InChI=1S/C19H32O8S2/c1-18-9-7-13(26-28(20,21)22)11-12(18)3-4-14-15-5-6-17(27-29(23,24)25)19(15,2)10-8-16(14)18/h12-17H,3-11H2,1-2H3,(H,20,21,22)(H,23,24,25)/t12-,13-,14-,15-,16-,17-,18-,19-/m0/s1
Topological polar surface area: 144.0
XLogP: 3.4
The molecule is an arenesulfonic acid that is the 4,4'-disulfo derivative of 5,6-diphenyl-3-(pyridin-2-yl)-1,2,4-triazine. It has a role as an iron chelator. It is an arenesulfonic acid, a member of 1,2,4-triazines and a member of pyridines. It is a conjugate acid of a ferrozine(2-).
IUPAC name: 4-[3-pyridin-2-yl-6-(4-sulfophenyl)-1,2,4-triazin-5-yl]benzenesulfonic acid
SMILES: O=S(=O)(O)c1ccc(-c2nnc(-c3ccccn3)nc2-c2ccc(S(=O)(=O)O)cc2)cc1
SELFIES: [O][=S][=Branch1][C][=O][Branch1][C][O][C][=C][C][=C][Branch2][Ring2][Branch1][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][N][=C][Ring1][N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][N]
InChI: InChI=1S/C20H14N4O6S2/c25-31(26,27)15-8-4-13(5-9-15)18-19(14-6-10-16(11-7-14)32(28,29)30)23-24-20(22-18)17-3-1-2-12-21-17/h1-12H,(H,25,26,27)(H,28,29,30)
Topological polar surface area: 177.0
XLogP: 0.6
The molecule is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,9Z,12Z,15Z,18Z)-3-hydroxytetracosatetraenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-) and a 3-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a (3R,9Z,12Z,15Z,18Z)-3-hydroxytetracosatetraenoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-[(3R,9Z,12Z,15Z,18Z)-3-hydroxytetracosa-9,12,15,18-tetraenoyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC[C@@H](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@@H1][Branch1][C][O][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-1]
InChI: InChI=1S/C45H74N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h8-9,11-12,14-15,17-18,31-34,38-40,44,53,56-57H,4-7,10,13,16,19-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-4/b9-8-,12-11-,15-14-,18-17-/t33-,34-,38-,39-,40+,44-/m1/s1
Topological polar surface area: 421.0
XLogP: 1.4
The molecule is the fatty amide resulting from the formal condensation of oleic acid and aniline. It is an anilide and a fatty amide. It derives from an oleic acid.
IUPAC name: (Z)-N-phenyloctadec-9-enamide
SMILES: CCCCCCCC/C=C\CCCCCCCC(O)=Nc1ccccc1
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][Branch1][C][O][=N][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C24H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-24(26)25-23-20-17-16-18-21-23/h9-10,16-18,20-21H,2-8,11-15,19,22H2,1H3,(H,25,26)/b10-9-
Topological polar surface area: 29.1
XLogP: 8.8
The molecule is an aromatic ether having phenyl and 2-methylsulfonamido-5-nitrophenyl as the two aryl groups. It has a role as a cyclooxygenase 2 inhibitor and a non-steroidal anti-inflammatory drug. It is a C-nitro compound, a sulfonamide and an aromatic ether. It derives from a nitrobenzene.
IUPAC name: N-(4-nitro-2-phenoxyphenyl)methanesulfonamide
SMILES: CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1
SELFIES: [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3
Topological polar surface area: 110.0
XLogP: 2.6
The molecule is a hydroxy-L-lysine that is L-lysine carrying a hydroxy substituent at position 4. It is a hydroxy-L-lysine, a non-proteinogenic L-alpha-amino acid and a 4-hydroxylysine. It is a conjugate base of a 4-hydroxy-L-lysine(1+).
IUPAC name: (2S)-2,6-diamino-4-hydroxyhexanoic acid
SMILES: NCCC(O)C[C@H](N)C(=O)O
SELFIES: [N][C][C][C][Branch1][C][O][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H14N2O3/c7-2-1-4(9)3-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/t4?,5-/m0/s1
Topological polar surface area: 110.0
XLogP: -4.2
The molecule is a alpha-L-rhamnoside consisting of D-ribitol having an alpha-L-rhamnosyl residue attached at the 3-position. It has a role as a hapten. It derives from a ribitol.
IUPAC name: (2R,4S)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentane-1,2,4,5-tetrol
SMILES: C[C@@H]1O[C@@H](OC([C@H](O)CO)[C@@H](O)CO)[C@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch1][P][O][C][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][C@@H1][Branch1][C][O][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][C][O]
InChI: InChI=1S/C11H22O9/c1-4-7(16)8(17)9(18)11(19-4)20-10(5(14)2-12)6(15)3-13/h4-18H,2-3H2,1H3/t4-,5-,6+,7-,8+,9+,10?,11-/m0/s1
Topological polar surface area: 160.0
XLogP: -4.1
The molecule is a methyl phenyl(piperidin-2-yl)acetate that has S configuration alpha to the carbonyl group and R configuration at the stereocentre bearing the nitrogen. It is an enantiomer of a methyl (R)-phenyl[(S)-piperidin-2-yl]acetate.
IUPAC name: methyl (2S)-2-phenyl-2-[(2R)-piperidin-2-yl]acetate
SMILES: COC(=O)[C@@H](c1ccccc1)[C@H]1CCCCN1
SELFIES: [C][O][C][=Branch1][C][=O][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][C][C][C][N][Ring1][=Branch1]
InChI: InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3/t12-,13+/m1/s1
Topological polar surface area: 38.3
XLogP: 0.2
The molecule is a member of the class of pterocarpans that is (6aS,11aS)-3,6a,9-trihydroxypterocarpan in which the hydrogen atom at position 4 is substituted by a 3-methylbut-2-en-1-yl group. It is a member of pterocarpans, a member of phenols and a tertiary alcohol. It derives from a 3,6,9-trihydroxypterocarpan.
IUPAC name: (6aS,11aS)-4-(3-methylbut-2-enyl)-6,11a-dihydro-[1]benzofuro[3,2-c]chromene-3,6a,9-triol
SMILES: CC(C)=CCc1c(O)ccc2c1OC[C@@]1(O)c3ccc(O)cc3O[C@@H]21
SELFIES: [C][C][Branch1][C][C][=C][C][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][O][C][C@@][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C@@H1][Ring1][#C][Ring1][O]
InChI: InChI=1S/C20H20O5/c1-11(2)3-5-13-16(22)8-6-14-18(13)24-10-20(23)15-7-4-12(21)9-17(15)25-19(14)20/h3-4,6-9,19,21-23H,5,10H2,1-2H3/t19-,20+/m0/s1
Topological polar surface area: 79.2
XLogP: 3.1
The molecule is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate groups of 3-oxooctadecanoyl-CoA; major species at pH 7.3. It is an 11,12-saturated fatty acyl-CoA(4-) and a long-chain 3-oxo-fatty acyl-CoA(4-). It is a conjugate base of a 3-oxooctadecanoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3-oxooctadecanoylsulfanyl)ethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCCCCCCCCCCCCCC(=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][=Branch1][C][=O][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-1]
InChI: InChI=1S/C39H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h25-26,28,32-34,38,50-51H,4-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-4/t28-,32-,33-,34+,38-/m1/s1
Topological polar surface area: 417.0
XLogP: 1.2
The molecule is an 2-oxo monocarboxylic acid consisting of pyruvic acid having a 2-hydroxy-3-methylbenzylidene group at the 3-position. It derives from a pyruvic acid.
IUPAC name: (E)-4-(2-hydroxy-3-methylphenyl)-2-oxobut-3-enoic acid
SMILES: Cc1cccc(/C=C/C(=O)C(=O)O)c1O
SELFIES: [C][C][=C][C][=C][C][Branch1][N][/C][=C][/C][=Branch1][C][=O][C][=Branch1][C][=O][O][=C][Ring1][=N][O]
InChI: InChI=1S/C11H10O4/c1-7-3-2-4-8(10(7)13)5-6-9(12)11(14)15/h2-6,13H,1H3,(H,14,15)/b6-5+
Topological polar surface area: 74.6
XLogP: 1.8
The molecule is a carboxylic ester resulting from the formal condensation of the carboxy group of diazoacetic acid with the alcoholic hydroxy group of L-serine. An antibiotic produced by a Streptomyces species. It has a role as an antimicrobial agent, an antineoplastic agent, an antifungal agent, an antimetabolite, an immunosuppressive agent, a metabolite and a glutamine antagonist. It is a diazo compound, a carboxylic ester, a L-serine derivative and a non-proteinogenic L-alpha-amino acid.
IUPAC name: (2S)-2-amino-3-(2-diazoacetyl)oxypropanoic acid
SMILES: [N-]=[N+]=CC(=O)OC[C@H](N)C(=O)O
SELFIES: [N-1][=N+1][=C][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H7N3O4/c6-3(5(10)11)2-12-4(9)1-8-7/h1,3H,2,6H2,(H,10,11)/t3-/m0/s1
Topological polar surface area: 91.6
XLogP: -3.2
The molecule is an organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate OH groups of (R)-3-phosphomevalonic acid; major species at pH 7.3. It is an organophosphate oxoanion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a (R)-3-phosphomevalonic acid.
IUPAC name: (3R)-5-hydroxy-3-methyl-3-phosphonatooxypentanoate
SMILES: C[C@@](CCO)(CC(=O)[O-])OP(=O)([O-])[O-]
SELFIES: [C][C@@][Branch1][Ring2][C][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C6H13O7P/c1-6(2-3-7,4-5(8)9)13-14(10,11)12/h7H,2-4H2,1H3,(H,8,9)(H2,10,11,12)/p-3/t6-/m1/s1
Topological polar surface area: 133.0
XLogP: -1.6
The molecule is a cyclic terpene ketone that is 2a,3,4,5,5a,6,7,8-octahydroacenaphthylen-1(2H)-one substituted by hydroxy groups at positions 2 and 2a, methyl groups at positions 2, 5 and 8 and a 2-methylprop-1-en-1-yl group at position 3. It is isolated from the the West Indian gorgonian octocoral Pseudopterogorgia elisabethae and exhibits antitubercular and antimalarial activity. It has a role as a metabolite and an antimalarial. It is a cyclic terpene ketone, a carbotricyclic compound, a diol, a tertiary alcohol, an enone and a tertiary alpha-hydroxy ketone.
IUPAC name: (2S,3S,3aR,5S,5aR,8S)-2,3a-dihydroxy-2,5,8-trimethyl-3-(2-methylprop-1-enyl)-4,5,5a,6,7,8-hexahydro-3H-acenaphthylen-1-one
SMILES: CC(C)=C[C@@H]1C[C@H](C)[C@H]2CC[C@H](C)C3=C2[C@@]1(O)[C@](C)(O)C3=O
SELFIES: [C][C][Branch1][C][C][=C][C@@H1][C][C@H1][Branch1][C][C][C@H1][C][C][C@H1][Branch1][C][C][C][=C][Ring1][#Branch1][C@@][Ring1][N][Branch1][C][O][C@][Branch1][C][C][Branch1][C][O][C][Ring1][Branch2][=O]
InChI: InChI=1S/C19H28O3/c1-10(2)8-13-9-12(4)14-7-6-11(3)15-16(14)19(13,22)18(5,21)17(15)20/h8,11-14,21-22H,6-7,9H2,1-5H3/t11-,12-,13+,14+,18+,19+/m0/s1
Topological polar surface area: 57.5
XLogP: 2.6
The molecule is a 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are both myristoleoyl groups. It has a role as a mouse metabolite. It derives from a myristoleic acid.
IUPAC name: [(2S)-3-hydroxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-tetradec-9-enoate
SMILES: CCCC/C=C\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\CCCC
SELFIES: [C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch1][Ring1][C][O][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][/C][=C][\C][C][C][C]
InChI: InChI=1S/C31H56O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(33)35-28-29(27-32)36-31(34)26-24-22-20-18-16-14-12-10-8-6-4-2/h9-12,29,32H,3-8,13-28H2,1-2H3/b11-9-,12-10-/t29-/m0/s1
Topological polar surface area: 72.8
XLogP: 10.0
The molecule is a tetrapeptide composed of L-alanine, L-leucine, L-valine, and L-serine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-leucine, a L-valine and a L-serine.
IUPAC name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid
SMILES: CC(C)C[C@H](N=C(O)[C@H](C)N)C(O)=N[C@H](C(O)=N[C@@H](CO)C(=O)O)C(C)C
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][S][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C]
InChI: InChI=1S/C17H32N4O6/c1-8(2)6-11(19-14(23)10(5)18)15(24)21-13(9(3)4)16(25)20-12(7-22)17(26)27/h8-13,22H,6-7,18H2,1-5H3,(H,19,23)(H,20,25)(H,21,24)(H,26,27)/t10-,11-,12-,13-/m0/s1
Topological polar surface area: 171.0
XLogP: -4.1
The molecule is a sesquiterpenoid that is phenol substituted by a hydroxymethyl group at position 5 and a (2E)-6-methylhept-2-en-2-yl group at position 2. An Aspergillus metabolite isolated from the sea fan derived fungus Aspergillus sydowii. It has a role as an Aspergillus metabolite. It is a sesquiterpenoid, a member of phenols and a member of benzyl alcohols.
IUPAC name: 5-(hydroxymethyl)-2-[(E)-6-methylhept-2-en-2-yl]phenol
SMILES: C/C(=C\CCC(C)C)c1ccc(CO)cc1O
SELFIES: [C][/C][=Branch1][=Branch2][=C][\C][C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][Ring1][C][O][C][=C][Ring1][Branch2][O]
InChI: InChI=1S/C15H22O2/c1-11(2)5-4-6-12(3)14-8-7-13(10-16)9-15(14)17/h6-9,11,16-17H,4-5,10H2,1-3H3/b12-6+
Topological polar surface area: 40.5
XLogP: 4.1
The molecule is a C80 mycolic acid having a C54 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is a hydroxy fatty acid and a mycolic acid. It is a conjugate acid of a (2R)-2-[(1R)-1-hydroxy-20-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}icosyl]hexacosanoate.
IUPAC name: (2R)-2-[(1R)-1-hydroxy-20-[2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl]icosyl]hexacosanoic acid
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)O)[C@H](O)CCCCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC
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@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Ring1][Ring1][C][C][C][C][C][C][C][C][C][C][C][C][C][Ring1][Ring1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C80H156O3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-28-32-36-40-44-52-58-64-70-78(80(82)83)79(81)71-65-59-53-45-41-37-33-29-26-27-31-35-39-43-49-55-61-67-75-73-77(75)69-63-57-51-47-46-50-56-62-68-76-72-74(76)66-60-54-48-42-38-34-30-20-18-16-14-12-10-8-6-4-2/h74-79,81H,3-73H2,1-2H3,(H,82,83)/t74?,75?,76?,77?,78-,79-/m1/s1
Topological polar surface area: 57.5
XLogP: 38.7
The molecule is an organophosphonate oxoanion that is the conjugate base of phosphonoacetaldehyde, arising from deprotonation of one of the two phosphonate OH groups; major species at pH 7.3. It is a conjugate base of a phosphonoacetaldehyde.
IUPAC name: hydroxy(2-oxoethyl)phosphinate
SMILES: O=CCP(=O)([O-])O
SELFIES: [O][=C][C][P][=Branch1][C][=O][Branch1][C][O-1][O]
InChI: InChI=1S/C2H5O4P/c3-1-2-7(4,5)6/h1H,2H2,(H2,4,5,6)/p-1
Topological polar surface area: 77.4
XLogP: -2.2
The molecule is a nitramine that is N,N-bis(2-hydroxypropyl)nitrosamine in which the nitroso group has undergone formal oxidation to the corresponding nitro group. A potent pancreatic carcinogen. It has a role as a carcinogenic agent. It is a diol, a secondary alcohol and a nitramine. It derives from a N,N-bis(2-hydroxypropyl)nitrosamine.
IUPAC name: N,N-bis(2-hydroxypropyl)nitramide
SMILES: CC(O)CN(CC(C)O)[N+](=O)[O-]
SELFIES: [C][C][Branch1][C][O][C][N][Branch1][#Branch1][C][C][Branch1][C][C][O][N+1][=Branch1][C][=O][O-1]
InChI: InChI=1S/C6H14N2O4/c1-5(9)3-7(8(11)12)4-6(2)10/h5-6,9-10H,3-4H2,1-2H3
Topological polar surface area: 89.5
XLogP: 0.1
The molecule is a member of the class of piperidines that is N-propylpiperidine in which the methyl hydrogens have been replaced by hydroxy, phenyl, and 5-norbornen-2-yl groups. A muscarinic antagonist affecting both the central and peripheral nervous systems, it is used in the treatment of all forms of Parkinson's disease. It has a role as a muscarinic antagonist, a parasympatholytic, an antiparkinson drug, an antidyskinesia agent and an antidote to sarin poisoning. It is a member of piperidines, a tertiary amino compound and a tertiary alcohol.
IUPAC name: 1-(2-bicyclo[2.2.1]hept-5-enyl)-1-phenyl-3-piperidin-1-ylpropan-1-ol
SMILES: OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2
SELFIES: [O][C][Branch1][O][C][C][N][C][C][C][C][C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][=C][C][Ring1][=Branch1][C][Ring1][Branch1]
InChI: InChI=1S/C21H29NO/c23-21(19-7-3-1-4-8-19,11-14-22-12-5-2-6-13-22)20-16-17-9-10-18(20)15-17/h1,3-4,7-10,17-18,20,23H,2,5-6,11-16H2
Topological polar surface area: 23.5
XLogP: 4.3
The molecule is a fatty acid-taurine conjugate derived from N-[12(S)-hydroperoxy-(5Z,8Z,10E,14Z)]-icosatetraenoic acid. It has a role as a mouse metabolite. It derives from a (5Z,8Z,10E,14Z)-12-hydroxyicosatetraenoic acid. It is a conjugate acid of a N-[12(S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]taurine(1-).
IUPAC name: 2-[[(5Z,8Z,10E,12S,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoyl]amino]ethanesulfonic acid
SMILES: CCCCC/C=C\C[C@@H](/C=C/C=C\C/C=C\CCCC(O)=NCCS(=O)(=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][S][=Branch1][C][=O][=Branch1][C][=O][O][O][O]
InChI: InChI=1S/C22H37NO6S/c1-2-3-4-5-10-13-16-21(29-25)17-14-11-8-6-7-9-12-15-18-22(24)23-19-20-30(26,27)28/h7-11,13-14,17,21,25H,2-6,12,15-16,18-20H2,1H3,(H,23,24)(H,26,27,28)/b9-7-,11-8-,13-10-,17-14+/t21-/m0/s1
Topological polar surface area: 121.0
XLogP: 3.9
The molecule is a dimethylxanthine having the two methyl groups located at positions 1 and 3. It is structurally similar to caffeine and is found in green and black tea. It has a role as a vasodilator agent, a bronchodilator agent, a muscle relaxant, an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor, an anti-asthmatic drug, an anti-inflammatory agent, an immunomodulator, an adenosine receptor antagonist, a drug metabolite, a fungal metabolite and a human blood serum metabolite.
IUPAC name: 1,3-dimethyl-7H-purine-2,6-dione
SMILES: Cn1c(=O)c2nc[nH]c2n(C)c1=O
SELFIES: [C][N][C][=Branch1][C][=O][C][N][=C][NH1][C][=Ring1][Branch1][N][Branch1][C][C][C][Ring1][O][=O]
InChI: InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
Topological polar surface area: 69.3
XLogP: 0.0
The molecule is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 17-hydroxyheptadecanoic 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 a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a 17-hydroxymargaric acid. It is a conjugate acid of an oscr#30(1-).
IUPAC name: 17-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyheptadecanoic acid
SMILES: C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC(=O)O)[C@H](O)C[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Ring1][#Branch1][O][C][C][C][C][C][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][O][O]
InChI: InChI=1S/C23H44O6/c1-19-20(24)18-21(25)23(29-19)28-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-22(26)27/h19-21,23-25H,2-18H2,1H3,(H,26,27)/t19-,20+,21+,23+/m0/s1
Topological polar surface area: 96.2
XLogP: 5.9
The molecule is a member of the class of isoquinolines that is the sulfonamide obtained by formal condensation of the sulfo group of isoquinoline-5-sulfonic acid with the primary amino group of N(1)-[3-(4-bromophenyl)prop-2-en-1-yl]ethane-1,2-diamine. It has a role as an EC 2.7.11.11 (cAMP-dependent protein kinase) inhibitor. It is a member of isoquinolines, a sulfonamide, a member of bromobenzenes, an olefinic compound and a secondary amino compound. It is a conjugate base of a N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide(2+).
IUPAC name: N-[2-[3-(4-bromophenyl)prop-2-enylamino]ethyl]isoquinoline-5-sulfonamide
SMILES: O=S(=O)(NCCNCC=Cc1ccc(Br)cc1)c1cccc2cnccc12
SELFIES: [O][=S][=Branch1][C][=O][Branch2][Ring1][Ring1][N][C][C][N][C][C][=C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][N][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1]
InChI: InChI=1S/C20H20BrN3O2S/c21-18-8-6-16(7-9-18)3-2-11-22-13-14-24-27(25,26)20-5-1-4-17-15-23-12-10-19(17)20/h1-10,12,15,22,24H,11,13-14H2
Topological polar surface area: 79.5
XLogP: 3.5
The molecule is an organic sodium salt that is the disodium salt of nitroprusside. It has a role as a nitric oxide donor and a vasodilator agent. It contains a nitroprusside.
IUPAC name: disodium;iron(4+);nitroxyl anion;pentacyanide
SMILES: [C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+4].[N-]=O.[Na+].[Na+]
SELFIES: [C-1][#N].[C-1][#N].[C-1][#N].[C-1][#N].[C-1][#N].[Fe+4].[N-1][=O].[Na+1].[Na+1]
InChI: InChI=1S/5CN.Fe.NO.2Na/c5*1-2;;1-2;;/q5*-1;+4;-1;2*+1
Topological polar surface area: 137.0