introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an epoxide that is oxiran-2-ylmethanol which is acylated at position 2 by N-(6-hydroxy-6-methylheptanoyl)-L-seryl-4-methylidenenorvalinyl group. It is a proteasome inhibitor isolated from Streptomyces. It has a role as a proteasome inhibitor, an antineoplastic agent, an antimicrobial agent and a bacterial metabolite. It is an epoxide, a ketone, a primary alcohol and a monocarboxylic acid amide.
IUPAC name: 6-hydroxy-N-[(2S)-3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopent-4-en-2-yl]amino]-1-oxopropan-2-yl]-6-methylheptanamide
SMILES: C=C(C)CC(N=C(O)[C@H](CO)N=C(O)CCCCC(C)(C)O)C(=O)C1(CO)CO1
SELFIES: [C][=C][Branch1][C][C][C][C][Branch2][Ring1][N][N][=C][Branch1][C][O][C@H1][Branch1][Ring1][C][O][N][=C][Branch1][C][O][C][C][C][C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][C][O][Ring1][Branch1]
InChI: InChI=1S/C20H34N2O7/c1-13(2)9-14(17(26)20(11-24)12-29-20)22-18(27)15(10-23)21-16(25)7-5-6-8-19(3,4)28/h14-15,23-24,28H,1,5-12H2,2-4H3,(H,21,25)(H,22,27)/t14?,15-,20?/m0/s1
Topological polar surface area: 149.0
XLogP: -0.5
The molecule is a penicillinate anion that is the conjugate base of tazobactam, obtained by deprotonation of the carboxy group. It is a conjugate base of a tazobactam.
IUPAC name: (2S,3S,5R)-3-methyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILES: C[C@]1(Cn2ccnn2)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O
SELFIES: [C][C@][Branch1][=Branch2][C][N][C][=C][N][=N][Ring1][Branch1][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][C@H1][Ring1][Branch1][S][Ring1][P][=Branch1][C][=O][=O]
InChI: InChI=1S/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)/p-1/t7-,8+,10+/m1/s1
Topological polar surface area: 134.0
XLogP: -1.3
The molecule is a glucosylglycerol phosphate consisting of sn-glycerol 3-phosphate having an alpha-D-glucosyl residue attached at position 2. It is a conjugate acid of a 2-O-(alpha-D-glucosyl)-sn-glycerol 3-phosphate(2-).
IUPAC name: [(2R)-3-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] dihydrogen phosphate
SMILES: O=P(O)(O)OC[C@@H](CO)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [O][=P][Branch1][C][O][Branch1][C][O][O][C][C@@H1][Branch1][Ring1][C][O][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]
InChI: InChI=1S/C9H19O11P/c10-1-4(3-18-21(15,16)17)19-9-8(14)7(13)6(12)5(2-11)20-9/h4-14H,1-3H2,(H2,15,16,17)/t4-,5-,6-,7+,8-,9+/m1/s1
Topological polar surface area: 186.0
XLogP: -4.4
The molecule is a 3beta-hydroxy steroid that is teasterone lacking the oxo substituent at position 6. It is a 3beta-hydroxy steroid, a 22-hydroxy steroid, a 23-hydroxy steroid and a brassinosteroid. It derives from a teasterone. It derives from a hydride of a 5alpha-campestane.
IUPAC name: (2S,3R,4R,5S)-2-[(3S,5S,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5,6-dimethylheptane-3,4-diol
SMILES: CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C][Branch1][C][C][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C@H1][C][C@@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]
InChI: InChI=1S/C28H50O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h16-26,29-31H,7-15H2,1-6H3/t17-,18-,19-,20-,21-,22+,23-,24-,25+,26+,27-,28+/m0/s1
Topological polar surface area: 60.7
XLogP: 7.3
The molecule is a dibenzooxepine that is 10,11-dihydrodibenzo[b,f]oxepine-1,4-dione substituted by a methoxy group at position 2. It is isolated from the root extract of Bauhinia purpurea and exhibits antimalarial, antimycobacterial, antifungal and cytotoxic activities. It has a role as a metabolite, an antifungal agent, an antimalarial and an antimycobacterial drug. It is an aromatic ether, a dibenzooxepine and a member of p-quinones.
IUPAC name: 3-methoxy-5,6-dihydrobenzo[b][1]benzoxepine-1,4-dione
SMILES: COC1=CC(=O)C2=C(CCc3ccccc3O2)C1=O
SELFIES: [C][O][C][=C][C][=Branch1][C][=O][C][=C][Branch1][=C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][C][Ring1][S][=O]
InChI: InChI=1S/C15H12O4/c1-18-13-8-11(16)15-10(14(13)17)7-6-9-4-2-3-5-12(9)19-15/h2-5,8H,6-7H2,1H3
Topological polar surface area: 52.6
XLogP: 2.3
The molecule is a monohydroxy-9,10-anthraquinone that is the tetrasaccharide derivative of physcion. Isolated from Cassia torosa, it exhibits inhibitory effect towards the release of leucotrienes. It has a role as a metabolite, a leukotriene antagonist and an anti-allergic agent. It is a tetrasaccharide derivative and a monohydroxyanthraquinone. It derives from a physcion.
IUPAC name: 1-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-8-hydroxy-3-methoxy-6-methylanthracene-9,10-dione
SMILES: COc1cc(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O
SELFIES: [C][O][C][=C][C][Branch2][#Branch1][Ring2][O][C@@H1][O][C@H1][Branch2][Branch1][S][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring2][#Branch2][O][C@@H1][O][C@H1][Branch2][Ring1][=Branch1][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][O][C@H1][Ring2][Ring1][S][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][O][O][=C][C][=Branch1][Branch1][=C][Ring2][Branch1][Ring1][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][Ring1][=C][=O]
InChI: InChI=1S/C40H52O25/c1-11-3-13-21(15(43)4-11)28(49)22-14(23(13)44)5-12(57-2)6-16(22)60-39-33(54)30(51)25(46)19(63-39)10-59-38-35(56)36(27(48)18(8-42)62-38)65-40-34(55)31(52)26(47)20(64-40)9-58-37-32(53)29(50)24(45)17(7-41)61-37/h3-6,17-20,24-27,29-43,45-48,50-56H,7-10H2,1-2H3/t17-,18-,19-,20-,24-,25-,26-,27-,29+,30+,31+,32-,33-,34-,35-,36+,37-,38-,39-,40+/m1/s1
Topological polar surface area: 400.0
XLogP: -4.6
The molecule is a tripeptide composed of L-leucine, L-threonine and L-glutamine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-leucine, a L-threonine and a L-glutamine.
IUPAC name: (2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
SMILES: CC(C)C[C@H](N)C(O)=N[C@H](C(O)=N[C@@H](CCC(=N)O)C(=O)O)[C@@H](C)O
SELFIES: [C][C][Branch1][C][C][C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C@H1][Branch2][Ring1][Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=N][O][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][O]
InChI: InChI=1S/C15H28N4O6/c1-7(2)6-9(16)13(22)19-12(8(3)20)14(23)18-10(15(24)25)4-5-11(17)21/h7-10,12,20H,4-6,16H2,1-3H3,(H2,17,21)(H,18,23)(H,19,22)(H,24,25)/t8-,9+,10+,12+/m1/s1
Topological polar surface area: 185.0
XLogP: -4.8
The molecule is a polyprenyl glycosyl phosphate in which the glycosyl moiety is D-mannosyl and the polyprenyl group is di-trans,poly-cis-undecaprenyl. It is a polyprenyl glycosyl phosphate and a mannose phosphate. It is a conjugate acid of a D-mannosyl ditrans,polycis-undecaprenyl phosphate(1-).
IUPAC name: [(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] [(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenyl] hydrogen phosphate
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\COP(=O)(O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
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][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][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O]
InChI: InChI=1S/C61H101O9P/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-68-71(66,67)70-61-60(65)59(64)58(63)57(45-62)69-61/h23,25,27,29,31,33,35,37,39,41,43,57-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,66,67)/b47-25+,48-27+,49-29-,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-,56-43-/t57-,58-,59+,60+,61?/m1/s1
Topological polar surface area: 146.0
XLogP: 16.9
The molecule is a 2-hydroxy fatty acid that is heptadecanoic acid (margaric acid) substituted by a hydroxy group at position 2. It derives from a heptadecanoic acid.
IUPAC name: 2-hydroxyheptadecanoic acid
SMILES: CCCCCCCCCCCCCCCC(O)C(=O)O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C17H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(18)17(19)20/h16,18H,2-15H2,1H3,(H,19,20)
Topological polar surface area: 57.5
XLogP: 6.9
The molecule is an N-acylglycine with an acyl group that is lauroyl. It has a role as a metabolite. It is a N-acylglycine and a fatty amide. It derives from a dodecanoic acid. It is a conjugate acid of a N-dodecanoylglycinate.
IUPAC name: 2-(dodecanoylamino)acetic acid
SMILES: CCCCCCCCCCCC(O)=NCC(=O)O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C14H27NO3/c1-2-3-4-5-6-7-8-9-10-11-13(16)15-12-14(17)18/h2-12H2,1H3,(H,15,16)(H,17,18)
Topological polar surface area: 66.4
XLogP: 4.3
The molecule is a phthalic acid monoester resulting from the formal condensation of one of the carboxy groups of phthalic acid with cyclohexanol. It is a metabolite of the commonly used plasticiser dicyclohexyl phthalate. It has a role as a xenobiotic metabolite. It derives from a cyclohexanol.
IUPAC name: 2-cyclohexyloxycarbonylbenzoic acid
SMILES: O=C(O)c1ccccc1C(=O)OC1CCCCC1
SELFIES: [O][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C][C][C][C][Ring1][=Branch1]
InChI: InChI=1S/C14H16O4/c15-13(16)11-8-4-5-9-12(11)14(17)18-10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2,(H,15,16)
Topological polar surface area: 63.6
XLogP: 2.9
The molecule is a medium-chain fatty acid anion that is the conjugate base of heptanoic acid; shown in myocardial ischaemia/reperfusion studies to increase levels of C4 Kreb's cycle intermediates. It has a role as a plant metabolite. It is a straight-chain saturated fatty acid anion and a medium-chain fatty acid anion. It is a conjugate base of a heptanoic acid.
IUPAC name: heptanoate
SMILES: CCCCCCC(=O)[O-]
SELFIES: [C][C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)/p-1
Topological polar surface area: 40.1
XLogP: 3.2
The molecule is a 2-deoxy-alpha-D-glucoside having an L-cysteinylamino group at the 2-position and an inosityl group attached at the 1-position. It derives from a myo-inositol. It is a conjugate base of a 1D-myo-inositol 2-(L-cysteiniumylamino)-2-deoxy-alpha-D-glucopyranoside.
IUPAC name: (2R)-2-amino-N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyoxan-3-yl]-3-sulfanylpropanamide
SMILES: N[C@@H](CS)C(O)=N[C@H]1[C@@H](OC2[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [N][C@@H1][Branch1][Ring1][C][S][C][Branch1][C][O][=N][C@H1][C@@H1][Branch2][Ring1][#Branch1][O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C15H28N2O11S/c16-3(2-29)14(26)17-5-7(20)6(19)4(1-18)27-15(5)28-13-11(24)9(22)8(21)10(23)12(13)25/h3-13,15,18-25,29H,1-2,16H2,(H,17,26)/t3-,4+,5+,6+,7+,8?,9-,10+,11+,12+,13?,15+/m0/s1
Topological polar surface area: 236.0
XLogP: -5.9
The molecule is a hydroxycalciol that is vitamin D2 in which the hydrogen at position 25 has been replaced by a hydroxy group. It has a role as a bone density conservation agent, a nutraceutical and a human xenobiotic metabolite. It is a hydroxycalciol, a seco-ergostane and a vitamin D. It derives from a vitamin D2.
IUPAC name: (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
SMILES: C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)(C)O)CC[C@@H]12
SELFIES: [C][=C][C][C][C@H1][Branch1][C][O][C][/C][Ring1][#Branch1][=C][/C][=C][\C][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][Ring1][C@H1][Branch1][C][C][/C][=C][/C@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][C][C][C@@H1][Ring2][Ring1][Ring2][Ring1][S]
InChI: InChI=1S/C28H44O2/c1-19-10-14-24(29)18-23(19)13-12-22-8-7-17-28(6)25(15-16-26(22)28)20(2)9-11-21(3)27(4,5)30/h9,11-13,20-21,24-26,29-30H,1,7-8,10,14-18H2,2-6H3/b11-9+,22-12+,23-13-/t20-,21+,24+,25-,26+,28-/m1/s1
Topological polar surface area: 40.5
XLogP: 6.0
The molecule is a cationic sphingoid that is the conjugate acid of C16 phytosphingosine, obtained by protonation of the primary amino function; major species at pH 7.3. It is a conjugate acid of a C16 phytosphingosine.
IUPAC name: [(2S,3S,4R)-1,3,4-trihydroxyhexadecan-2-yl]azanium
SMILES: CCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H]([NH3+])CO
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][NH3+1][C][O]
InChI: InChI=1S/C16H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-15(19)16(20)14(17)13-18/h14-16,18-20H,2-13,17H2,1H3/p+1/t14-,15+,16-/m0/s1
Topological polar surface area: 88.3
XLogP: 3.6
The molecule is a member of the class of 4-pyridones that is 4-pyridone substituted with a carboxamide group at C-3 and a methyl group at N-1. It has a role as a mouse metabolite. It is a pyridinecarboxamide, a member of methylpyridines and a member of 4-pyridones.
IUPAC name: 1-methyl-4-oxopyridine-3-carboxamide
SMILES: Cn1ccc(=O)c(C(=N)O)c1
SELFIES: [C][N][C][=C][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=N][O][=C][Ring1][#Branch2]
InChI: InChI=1S/C7H8N2O2/c1-9-3-2-6(10)5(4-9)7(8)11/h2-4H,1H3,(H2,8,11)
Topological polar surface area: 63.4
XLogP: -0.1
The molecule is a member of the class of hydroxyisoflavans that is isoflavan-4,7-diol which is substituted by a hydroxy group at the 2' position and by a methylenedioxy group at the 4'-5' positions (the R,R stereoisomer). It is a member of hydroxyisoflavans and a member of benzodioxoles.
IUPAC name: (3R,4R)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-3,4-dihydro-2H-chromene-4,7-diol
SMILES: Oc1ccc2c(c1)OC[C@@H](c1cc3c(cc1O)OCO3)[C@H]2O
SELFIES: [O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C@@H1][Branch1][P][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][O][C][O][Ring1][Branch2][C@H1][Ring1][P][O]
InChI: InChI=1S/C16H14O6/c17-8-1-2-9-13(3-8)20-6-11(16(9)19)10-4-14-15(5-12(10)18)22-7-21-14/h1-5,11,16-19H,6-7H2/t11-,16-/m0/s1
Topological polar surface area: 88.4
XLogP: 1.7
The molecule is an anionic unsymmetrical C5 cyanine dye having differentially substituted indoleinine units at either end. It has a role as a fluorochrome. It is a cyanine dye and an organosulfonate oxoanion.
IUPAC name: (2Z)-2-[(2E,4E)-5-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate
SMILES: CC1(C)C(=CC=CC=CC2=[N+](CCCCS(=O)(=O)O)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)N(CCCCS(=O)(=O)[O-])c2ccc(C(=O)[O-])cc21
SELFIES: [C][C][Branch1][C][C][C][=Branch2][Ring2][S][=C][C][=C][C][=C][C][=N+1][Branch1][=N][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][C][Ring2][Ring1][Branch1][Branch1][C][C][C][N][Branch1][=N][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][Ring2][Ring2][P]
InChI: InChI=1S/C34H42N2O11S3/c1-33(2)26-22-24(32(37)38)14-16-28(26)35(18-8-10-20-48(39,40)41)30(33)12-6-5-7-13-31-34(3,4)27-23-25(50(45,46)47)15-17-29(27)36(31)19-9-11-21-49(42,43)44/h5-7,12-17,22-23H,8-11,18-21H2,1-4H3,(H3-,37,38,39,40,41,42,43,44,45,46,47)/p-2
Topological polar surface area: 240.0
XLogP: 3.4
The molecule is a 3-oxo-5beta-steroid that is 7-deoxycholic acid in which the hydroxy group at position 3 has undergone formal oxidation to the corresponding ketone. It has a role as a human metabolite. It is a bile acid, a monohydroxy-5beta-cholanic acid, a 12alpha-hydroxy steroid and a 3-oxo-5beta-steroid. It is a conjugate acid of a 12alpha-hydroxy-3-oxo-5beta-cholan-24-oate.
IUPAC name: (4R)-4-[(5R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
SELFIES: [C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][Ring2][Ring1][P][C]
InChI: InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-15,17-21,26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,17+,18-,19+,20+,21+,23+,24-/m1/s1
Topological polar surface area: 74.6
XLogP: 4.5
The molecule is a racemate comprising equimolar amounts of (R)-oxybutynin and esoxybutynin. An antispasmodic used for the treatment of overactive bladder. It has a role as a muscarinic antagonist, a muscle relaxant, an antispasmodic drug, a parasympatholytic, a calcium channel blocker and a local anaesthetic. It is a tertiary amino compound and a racemate. It contains an esoxybutynin and a (R)-oxybutynin.
IUPAC name: 4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
SMILES: CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1
SELFIES: [C][C][N][Branch1][Ring1][C][C][C][C][#C][C][O][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1]
InChI: InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3
Topological polar surface area: 49.8
XLogP: 4.2
The molecule is a member of the class of bromoindoles that is 3-bromo-6-fluoro-2-methylindole substituted at position 1 by a 1-(dimethylsulfamyl)-1,2,4-triazole-3-sulfonyl group. A fungicide for use on potatoes to control late blight (Phytophthora infestans) and downy mildew [Plasmopara viticola). It has a low mammalian toxicity but it is considered to be a reproduction toxicant, is moderately toxic to birds and honey bees but poses a greater risk to aquatic species and earthworms. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor and an antifungal agrochemical. It is a member of sulfamides, a sulfonamide, a member of triazoles, an organofluorine compound, a bromoindole, a sulfonamide fungicide and a triazole fungicide.
IUPAC name: 3-(3-bromo-6-fluoro-2-methylindol-1-yl)sulfonyl-N,N-dimethyl-1,2,4-triazole-1-sulfonamide
SMILES: Cc1c(Br)c2ccc(F)cc2n1S(=O)(=O)c1ncn(S(=O)(=O)N(C)C)n1
SELFIES: [C][C][=C][Branch1][C][Br][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][N][=C][N][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][N][=Ring1][O]
InChI: InChI=1S/C13H13BrFN5O4S2/c1-8-12(14)10-5-4-9(15)6-11(10)20(8)25(21,22)13-16-7-19(17-13)26(23,24)18(2)3/h4-7H,1-3H3
Topological polar surface area: 124.0
XLogP: 2.4
The molecule is an alpha-amino fatty acid that is caprylic acid which is substituted at position 2 by an amino group. It has a role as a human metabolite. It is a conjugate base of a 1-carboxyheptan-1-aminium. It is a conjugate acid of a 2-aminooctanoate. It is a tautomer of a 2-aminooctanoic acid zwitterion.
IUPAC name: 2-aminooctanoic acid
SMILES: CCCCCCC(N)C(=O)O
SELFIES: [C][C][C][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H17NO2/c1-2-3-4-5-6-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11)
Topological polar surface area: 63.3
XLogP: -0.5
The molecule is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of TDP-alpha-D-glucose. Major microspecies at pH 7.3. It is a nucleotide-sugar oxoanion and a ribonucleoside 5'-diphosphate-alpha-D-glucose(2-). It is a conjugate base of a TDP-alpha-D-glucose.
IUPAC name: [[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
SMILES: Cc1cn([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)nc1[O-]
SELFIES: [C][C][=C][N][Branch2][Branch1][Branch1][C@@H1][O][C@H1][Branch2][Ring2][=Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O][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][O][O][C][=Branch1][C][=O][N][=C][Ring2][Ring2][Ring1][O-1]
InChI: InChI=1S/C16H26N2O17P2/c1-5-2-18(16(26)17-13(5)25)14-11(23)9(21)7(32-14)4-31-36(27,28)35-37(29,30)34-15-12(24)10(22)8(20)6(3-19)33-15/h2,6-12,14-15,19-24H,3-4H2,1H3,(H,27,28)(H,29,30)(H,17,25,26)/p-2/t6-,7-,8-,9-,10+,11-,12-,14-,15-/m1/s1
Topological polar surface area: 297.0
XLogP: -6.4
The molecule is a member of the class of quinazolines that is 6-fluoroquinazolin-4-one carrying additional 1,2,4-triazol-1-yl and 2,4-dichlorophenyl substituents at positions 2 and 3 respectively. A fungicide used to control Ascomycetes, Deuteromycetes and Basidiomycetes spp. on cereals, beets and fruit. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a member of quinazolines, a dichlorobenzene, a member of triazoles, an organofluorine compound, a conazole fungicide and a triazole fungicide.
IUPAC name: 3-(2,4-dichlorophenyl)-6-fluoro-2-(1,2,4-triazol-1-yl)quinazolin-4-one
SMILES: O=c1c2cc(F)ccc2nc(-n2cncn2)n1-c1ccc(Cl)cc1Cl
SELFIES: [O][=C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][N][Ring1][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl]
InChI: InChI=1S/C16H8Cl2FN5O/c17-9-1-4-14(12(18)5-9)24-15(25)11-6-10(19)2-3-13(11)22-16(24)23-8-20-7-21-23/h1-8H
Topological polar surface area: 63.4
XLogP: 4.0
The molecule is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an 11-phenylundecanoyl group attached to the nitrogen. It derives from an alpha-D-galactose.
IUPAC name: N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-11-phenylundecanamide
SMILES: CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)N=C(O)CCCCCCCCCCc1ccccc1
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][=Branch1][C][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][N][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C41H73NO9/c1-2-3-4-5-6-7-8-9-10-14-17-23-28-34(44)37(46)33(31-50-41-40(49)39(48)38(47)35(30-43)51-41)42-36(45)29-24-18-15-12-11-13-16-20-25-32-26-21-19-22-27-32/h19,21-22,26-27,33-35,37-41,43-44,46-49H,2-18,20,23-25,28-31H2,1H3,(H,42,45)/t33-,34+,35+,37-,38-,39-,40+,41-/m0/s1
Topological polar surface area: 169.0
XLogP: 9.3