introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a cationic fluorescent dye derived from a heteropentacyclic ring system. It has a role as a fluorochrome. It is an organic heteropentacyclic compound and an organosulfonate oxoanion.
IUPAC name: 2,3,5-trichloro-4-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-2-oxoethyl]sulfanyl-6-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfonatomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate
SMILES: CN1c2cc3c(cc2C(CS(=O)(=O)[O-])=CC1(C)C)C(=C1C(Cl)=C(SCC([O-])=NCCCCCC(=O)ON2C(=O)CCC2=O)C(=[Cl+])C(Cl)=C1C(=O)[O-])c1cc2c(cc1O3)N(C)C(C)(C)C=C2CS(=O)(=O)O
SELFIES: [C][N][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=C][Ring1][=Branch1][C][Branch1][#Branch2][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][C][Ring1][#C][Branch1][C][C][C][C][=Branch2][Branch1][#Branch1][=C][C][Branch1][C][Cl][=C][Branch2][Ring1][=N][S][C][C][Branch1][C][O-1][=N][C][C][C][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][=O][C][=Branch1][C][=Cl+1][C][Branch1][C][Cl][=C][Ring2][Ring1][=N][C][=Branch1][C][=O][O-1][C][=C][C][=C][Branch1][=Branch2][C][=C][Ring1][=Branch1][O][Ring2][Branch1][=Branch1][N][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][N][C][S][=Branch1][C][=O][=Branch1][C][=O][O]
InChI: InChI=1S/C46H47Cl3N4O14S3/c1-45(2)18-23(21-69(60,61)62)25-14-27-31(16-29(25)51(45)5)66-32-17-30-26(24(22-70(63,64)65)19-46(3,4)52(30)6)15-28(32)37(27)38-39(44(58)59)40(47)42(49)43(41(38)48)68-20-33(54)50-13-9-7-8-10-36(57)67-53-34(55)11-12-35(53)56/h14-19H,7-13,20-22H2,1-6H3,(H3-,50,54,58,59,60,61,62,63,64,65)/p-2
Topological polar surface area: 305.0
XLogP: 3.5
The molecule is a monosaccharide derivative that is 1,4-dihydroxybenzene substituted by a (methylamino)methyl group at position 6 and a beta-D-glucopyranosyloxy residue at position 2. Isolated from Anagallis monelli, it exhibits antimutagenic and antioxidant activities. It has a role as a metabolite, an antimutagen and an antioxidant. It is a member of hydroquinones, a beta-D-glucoside, a monosaccharide derivative and a secondary amino compound.
IUPAC name: (2S,3R,4S,5S,6R)-2-[2,5-dihydroxy-3-(methylaminomethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: CNCc1cc(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O
SELFIES: [C][N][C][C][=C][C][Branch1][C][O][=C][C][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][Ring2][Ring1][Ring1][O]
InChI: InChI=1S/C14H21NO8/c1-15-4-6-2-7(17)3-8(10(6)18)22-14-13(21)12(20)11(19)9(5-16)23-14/h2-3,9,11-21H,4-5H2,1H3/t9-,11-,12+,13-,14-/m1/s1
Topological polar surface area: 152.0
XLogP: -1.0
The molecule is an anionic phospholipid that is the conjugate base of 2,3-bis-O-phytanyl-sn-glycero-3-phospho-L-serine, in which the carboxy and phosphate groups are anionic and the amino group is cationic; major species at pH 7.3. It is an anionic phospholipid and a 2,3-bis-O-phytanyl-sn-glycerol 1-phospholipid anion. It is a conjugate base of a 2,3-bis-O-phytanyl-sn-glycero-3-phospho-L-serine.
IUPAC name: (2S)-2-azaniumyl-3-[[(2S)-2,3-bis[(3R,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]-oxidophosphoryl]oxypropanoate
SMILES: CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP(=O)(O)OC[C@H](N)C(=O)[O-])OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
SELFIES: [C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C][C][O][C][C@@H1][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O-1][O][C][C][C@H1][Branch1][C][C][C][C][C][C@H1][Branch1][C][C][C][C][C][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C46H94NO8P/c1-36(2)17-11-19-38(5)21-13-23-40(7)25-15-27-42(9)29-31-52-33-44(34-54-56(50,51)55-35-45(47)46(48)49)53-32-30-43(10)28-16-26-41(8)24-14-22-39(6)20-12-18-37(3)4/h36-45H,11-35,47H2,1-10H3,(H,48,49)(H,50,51)/p-1/t38-,39-,40-,41-,42-,43-,44+,45+/m1/s1
Topological polar surface area: 145.0
XLogP: 13.6
The molecule is a 2'-deoxyribonucleoside triphosphate oxoanion that is the trianion of 2'-deoxy-2-hydroxyadenosine 5'-triphosphate, arising from deprotonation of three of the four triphosphate OH groups; major species at pH 7.3. It is a conjugate base of a 2-hydroxy-dATP. It is a conjugate acid of a 2-hydroxy-dATP(4-).
IUPAC name: [[[(2R,3S,5R)-5-(6-amino-2-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
SMILES: Nc1nc([O-])nc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)([O-])[O-])O1
SELFIES: [N][C][=N][C][Branch1][C][O-1][=N][C][=C][Ring1][#Branch1][N][=C][N][Ring1][Branch1][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch2][Ring1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][O][Ring2][Ring1][Ring2]
InChI: InChI=1S/C10H16N5O13P3/c11-8-7-9(14-10(17)13-8)15(3-12-7)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)/p-3/t4-,5+,6+/m0/s1
Topological polar surface area: 281.0
XLogP: -6.1
The molecule is an N-{4-[2-ethyl-1-(1H-1,2,4-triazol-1-yl)butyl]phenyl}-1,3-benzothiazol-2-amine that is the (S)-enantiomer of talarozole. The racemate is used for the treatment of keratinization disorders, psoriasis and acne. It is an enantiomer of a (R)-talarozole.
IUPAC name: N-[4-[(1S)-2-ethyl-1-(1,2,4-triazol-1-yl)butyl]phenyl]-1,3-benzothiazol-2-amine
SMILES: CCC(CC)[C@@H](c1ccc(Nc2nc3ccccc3s2)cc1)n1cncn1
SELFIES: [C][C][C][Branch1][Ring1][C][C][C@@H1][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][#C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=C][Ring1][S][N][C][=N][C][=N][Ring1][Branch1]
InChI: InChI=1S/C21H23N5S/c1-3-15(4-2)20(26-14-22-13-23-26)16-9-11-17(12-10-16)24-21-25-18-7-5-6-8-19(18)27-21/h5-15,20H,3-4H2,1-2H3,(H,24,25)/t20-/m0/s1
Topological polar surface area: 83.9
XLogP: 6.0
The molecule is an organic disulfide that is methane in which one of the hydrogens has been replaced by a methyldisulfanyl group. It has a role as a xenobiotic metabolite.
IUPAC name: (methyldisulfanyl)methane
SMILES: CSSC
SELFIES: [C][S][S][C]
InChI: InChI=1S/C2H6S2/c1-3-4-2/h1-2H3
Topological polar surface area: 50.6
XLogP: 1.8
The molecule is an N-acylglycine in which the acyl group is specified as 2-hydroxybenzoyl. It has a role as a uremic toxin and a human xenobiotic metabolite. It is a N-acylglycine and a secondary carboxamide. It derives from a glycine. It is a conjugate acid of a salicylurate.
IUPAC name: 2-[(2-hydroxybenzoyl)amino]acetic acid
SMILES: O=C(O)CN=C(O)c1ccccc1O
SELFIES: [O][=C][Branch1][C][O][C][N][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O]
InChI: InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
Topological polar surface area: 86.6
XLogP: 0.9
The molecule is a myo-inositol phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1D-myo-inositol 5-phosphate; major species at pH 7.3. It is a conjugate base of a 1D-myo-inositol 5-phosphate.
IUPAC name: [(2R,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate
SMILES: O=P([O-])([O-])OC1[C@@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O
SELFIES: [O][=P][Branch1][C][O-1][Branch1][C][O-1][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]
InChI: InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/p-2/t1?,2-,3+,4+,5-,6?
Topological polar surface area: 174.0
XLogP: -5.0
The molecule is a glycine derivative in which one of the hydrogens attached to the amino group bas been replaced by a carboxy group.
IUPAC name: 2-(carboxyamino)acetic acid
SMILES: O=C(O)CNC(=O)O
SELFIES: [O][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C3H5NO4/c5-2(6)1-4-3(7)8/h4H,1H2,(H,5,6)(H,7,8)
Topological polar surface area: 86.6
XLogP: -0.8
The molecule is a cyclic dicarboxylic anhydride that is furan-2,5-dione substituted by at position 3 by a carboxymethyl group and a hexyl group at position 4. It has a role as a metabolite. It is a cyclic dicarboxylic anhydride, a member of furans and a dioxo monocarboxylic acid.
IUPAC name: 2-(4-hexyl-2,5-dioxofuran-3-yl)acetic acid
SMILES: CCCCCCC1=C(CC(=O)O)C(=O)OC1=O
SELFIES: [C][C][C][C][C][C][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][Ring1][#Branch2][=O]
InChI: InChI=1S/C12H16O5/c1-2-3-4-5-6-8-9(7-10(13)14)12(16)17-11(8)15/h2-7H2,1H3,(H,13,14)
Topological polar surface area: 80.7
XLogP: 2.3
The molecule is a pyridinecarboxamide obtained by formal condensation of the carboxy group of 2-chloronicotinic acid with the amino group of 4'-chlorobiphenyl-2-amine. A fungicide active against a broad range of fungal pathogens including Botrytis spp., Alternaria spp. and Sclerotinia spp. for use on a wide range of crops including fruit, vegetables and ornamentals. It has a role as an EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor, an environmental contaminant, a xenobiotic and an antifungal agrochemical. It is a member of biphenyls, a pyridinecarboxamide, a member of monochlorobenzenes and an anilide fungicide. It derives from a nicotinic acid.
IUPAC name: 2-chloro-N-[2-(4-chlorophenyl)phenyl]pyridine-3-carboxamide
SMILES: OC(=Nc1ccccc1-c1ccc(Cl)cc1)c1cccnc1Cl
SELFIES: [O][C][=Branch2][Ring1][Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][Cl]
InChI: InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23)
Topological polar surface area: 42.0
XLogP: 4.9
The molecule is a quinolone that is quinolin-4(1H)-one bearing cyclopropyl, carboxylic acid, fluoro and piperazin-1-yl substituents at positions 1, 3, 6 and 7, respectively. It has a role as an antiinfective agent, a topoisomerase IV inhibitor, an antibacterial drug, an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, a DNA synthesis inhibitor, an antimicrobial agent, an environmental contaminant and a xenobiotic. It is a quinolone antibiotic, a fluoroquinolone antibiotic, a N-arylpiperazine, a quinolone, an aminoquinoline and a quinolinemonocarboxylic acid.
IUPAC name: 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
SMILES: O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
SELFIES: [O][=C][Branch1][C][O][C][=C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=C][C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][=C][Branch1][C][F][C][=C][Ring1][=N][C][Ring2][Ring1][Ring2][=O]
InChI: InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
Topological polar surface area: 72.9
XLogP: -1.1
The molecule is a metallic element first identified and named from the brilliant green line in its flame spectrum (from Greek thetaalphalambdalambdaomicronsigma, a green shoot).
IUPAC name: thallium
SMILES: [Tl]
SELFIES: [Tl]
InChI: InChI=1S/Tl
Topological polar surface area: 0.0
The molecule is a 1,2-diacyl-sn-glycerol that has stearoyl and oleoyl as the 1- and 2-acyl groups respectively. It has a role as a mouse metabolite. It is a 1,2-diacyl-sn-glycerol, a 1-stearoyl-2-oleoylglycerol and a diacylglycerol 36:1. It is an enantiomer of a 2-oleoyl-3-stearoyl-sn-glycerol.
IUPAC name: [(2S)-3-hydroxy-2-[(Z)-octadec-9-enoyl]oxypropyl] octadecanoate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@@H1][Branch1][Ring1][C][O][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C39H74O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,37,40H,3-17,19,21-36H2,1-2H3/b20-18-/t37-/m0/s1
Topological polar surface area: 72.8
XLogP: 15.3
The molecule is a tricarboxylic acid trianion obtained by deprotonation of the three carboxy groups of aurintricarboxylic acid. It is a conjugate base of an aurintricarboxylic acid.
IUPAC name: 5-[(E)-(3-carboxy-4-oxidophenyl)-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-oxidobenzoate
SMILES: O=C(O)C1=CC(=C(c2ccc([O-])c(C(=O)[O-])c2)c2ccc([O-])c(C(=O)O)c2)C=CC1=O
SELFIES: [O][=C][Branch1][C][O][C][=C][C][=Branch2][Ring2][=Branch2][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][C][O-1][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][C][=C][C][=C][Branch1][C][O-1][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][#Branch2][C][=C][C][Ring2][Ring1][O][=O]
InChI: InChI=1S/C22H14O9/c23-16-4-1-10(7-13(16)20(26)27)19(11-2-5-17(24)14(8-11)21(28)29)12-3-6-18(25)15(9-12)22(30)31/h1-9,23-24H,(H,26,27)(H,28,29)(H,30,31)/p-3
Topological polar surface area: 178.0
XLogP: 5.7
The molecule is a methyl-branched fatty acyl-CoA obtained from the formal condensation of the thiol group of coenzyme A with the carboxy group of isopalmitic acid It is a methyl-branched fatty acyl-CoA, a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It is a conjugate acid of an isopalmitoyl-CoA(4-).
IUPAC name: S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 14-methylpentadecanethioate
SMILES: CC(C)CCCCCCCCCCCCC(=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][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O][C][C][N][=C][Branch1][C][O][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][O]
InChI: InChI=1S/C37H66N7O17P3S/c1-25(2)15-13-11-9-7-5-6-8-10-12-14-16-28(46)65-20-19-39-27(45)17-18-40-35(49)32(48)37(3,4)22-58-64(55,56)61-63(53,54)57-21-26-31(60-62(50,51)52)30(47)36(59-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-26,30-32,36,47-48H,5-22H2,1-4H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/t26-,30-,31-,32+,36-/m1/s1
Topological polar surface area: 389.0
XLogP: 1.4
The molecule is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (11Z,14Z,17Z,20Z,23Z)-hexacosapentaenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-), an (11Z)-Delta(11)-fatty acyl-CoA(4-), a very long-chain acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of an (11Z,14Z,17Z,20Z,23Z)-hexacosapentaenoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCC(=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][C][C][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/C47H76N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h5-6,8-9,11-12,14-15,17-18,34-36,40-42,46,57-58H,4,7,10,13,16,19-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-/t36-,40-,41-,42+,46-/m1/s1
Topological polar surface area: 400.0
XLogP: 3.1
The molecule is a cationic ergot alkaloid that is the conjugate acid of dihydrochanoclavine-I aldehyde, obtained by protonation of the secondary amino group; major species at pH 7.3. It is an ergot alkaloid, an organic cation and an ammonium ion derivative. It is a conjugate acid of a dihydrochanoclavine-I aldehyde.
IUPAC name: methyl-[(4R,5R)-5-(2-methyl-3-oxopropyl)-1,3,4,5-tetrahydrobenzo[cd]indol-4-yl]azanium
SMILES: C[NH2+][C@@H]1Cc2c[nH]c3cccc(c23)[C@H]1CC(C)C=O
SELFIES: [C][NH2+1][C@@H1][C][C][=C][NH1][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch2][Ring1][=Branch1][C@H1][Ring1][N][C][C][Branch1][C][C][C][=O]
InChI: InChI=1S/C16H20N2O/c1-10(9-19)6-13-12-4-3-5-14-16(12)11(8-18-14)7-15(13)17-2/h3-5,8-10,13,15,17-18H,6-7H2,1-2H3/p+1/t10?,13-,15-/m1/s1
Topological polar surface area: 49.5
XLogP: 2.1
The molecule is dizwitterionic form of meso-2,6-diaminopimelic acid arising from migration of protons from both carboxy groups to the amino groups; major species at pH 7.3. It has a role as a human metabolite and an Escherichia coli metabolite. It is a conjugate acid of a meso-2,6-diaminopimelate(2-). It is a tautomer of a meso-2,6-diaminopimelic acid.
IUPAC name: (2S,6R)-2,6-bis(azaniumyl)heptanedioate
SMILES: N[C@H](CCC[C@H](N)C(=O)O)C(=O)O
SELFIES: [N][C@H1][Branch1][=N][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5+
Topological polar surface area: 136.0
XLogP: -4.6
The molecule is a hydrochloride resulting from the formal reaction of equimolar amounts of triprolidine and hydrogen chloride. Its monohydrate is used for the symptomatic relief of uticaria, rhinitis, and various pruritic skin disorders. It has a role as a H1-receptor antagonist. It contains a triprolidine(1+).
IUPAC name: 2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine;hydrochloride
SMILES: Cc1ccc(/C(=C\CN2CCCC2)c2ccccn2)cc1.Cl
SELFIES: [C][C][=C][C][=C][Branch2][Ring1][Branch1][/C][=Branch1][#Branch2][=C][\C][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2].[Cl]
InChI: InChI=1S/C19H22N2.ClH/c1-16-7-9-17(10-8-16)18(19-6-2-3-12-20-19)11-15-21-13-4-5-14-21;/h2-3,6-12H,4-5,13-15H2,1H3;1H/b18-11+;
Topological polar surface area: 16.1
The molecule is a tetrasaccharide that is beta-lactose in which the hydroxy groups at the 3 and 2' positions have each been glycosylated by an alpha-L-fucosyl group. It is a tetrasaccharide and an alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-D-Glcp. It derives from a beta-lactose and an alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-Glcp.
IUPAC name: (2S,3S,4R,5S,6S)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-5,6-dihydroxy-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Branch1][#Branch2][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring1][#Branch2][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][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring2][=Branch2][O]
InChI: InChI=1S/C24H42O19/c1-5-9(27)12(30)15(33)22(37-5)42-19-17(35)21(36)39-8(4-26)18(19)41-24-20(14(32)11(29)7(3-25)40-24)43-23-16(34)13(31)10(28)6(2)38-23/h5-36H,3-4H2,1-2H3/t5-,6-,7+,8+,9+,10+,11-,12+,13+,14-,15-,16-,17+,18+,19+,20+,21+,22-,23-,24-/m0/s1
Topological polar surface area: 307.0
XLogP: -6.9
The molecule is an oxo dicarboxylic acid consisting of pimelic acid substituted at positions 2 and 4 by oxo and hydroxy groups respectively. It derives from a pimelic acid. It is a conjugate acid of a 4-hydroxy-2-oxoheptanedioate. It is a tautomer of a 2,4-dihydroxyhept-2-enedioic acid.
IUPAC name: 4-hydroxy-2-oxoheptanedioic acid
SMILES: O=C(O)CCC(O)CC(=O)C(=O)O
SELFIES: [O][=C][Branch1][C][O][C][C][C][Branch1][C][O][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H10O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h4,8H,1-3H2,(H,10,11)(H,12,13)
Topological polar surface area: 112.0
XLogP: -1.2
The molecule is a beta-D-glucosylceramide where the ceramide N-acyl group is specified as docosanoyl. It has a role as a mouse metabolite. It derives from a docosanoic acid.
IUPAC name: N-[(E,2S,3R)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]docosanamide
SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[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][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][C][C][C][C][C]
InChI: InChI=1S/C46H89NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-42(50)47-39(38-54-46-45(53)44(52)43(51)41(37-48)55-46)40(49)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h33,35,39-41,43-46,48-49,51-53H,3-32,34,36-38H2,1-2H3,(H,47,50)/b35-33+/t39-,40+,41+,43+,44-,45+,46+/m0/s1
Topological polar surface area: 149.0
XLogP: 14.5
The molecule is a carboxypyridinecarboxylate. It is a conjugate base of a dinicotinic acid. It is a conjugate acid of a dinicotinate(2-).
IUPAC name: 5-carboxypyridine-3-carboxylate
SMILES: O=C([O-])c1cncc(C(=O)O)c1
SELFIES: [O][=C][Branch1][C][O-1][C][=C][N][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][=Branch2]
InChI: InChI=1S/C7H5NO4/c9-6(10)4-1-5(7(11)12)3-8-2-4/h1-3H,(H,9,10)(H,11,12)/p-1
Topological polar surface area: 90.3
XLogP: 0.6
The molecule is a 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-methyl-3-oxopalmitic acid. It is a long-chain fatty acyl-CoA, a methyl-branched fatty acyl-CoA and a 3-oxo-fatty acyl-CoA. It is a conjugate acid of a 2-methyl-3-oxopalmitoyl-CoA(4-).
IUPAC name: S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 2-methyl-3-oxohexadecanethioate
SMILES: CCCCCCCCCCCCCC(=O)C(C)C(=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][=Branch1][C][=O][C][Branch1][C][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O][C][C][N][=C][Branch1][C][O][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][O]
InChI: InChI=1S/C38H66N7O18P3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-26(46)25(2)37(51)67-20-19-40-28(47)17-18-41-35(50)32(49)38(3,4)22-60-66(57,58)63-65(55,56)59-21-27-31(62-64(52,53)54)30(48)36(61-27)45-24-44-29-33(39)42-23-43-34(29)45/h23-25,27,30-32,36,48-49H,5-22H2,1-4H3,(H,40,47)(H,41,50)(H,55,56)(H,57,58)(H2,39,42,43)(H2,52,53,54)/t25?,27-,30-,31-,32+,36-/m1/s1
Topological polar surface area: 406.0
XLogP: 1.0