introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a very long-chain omega-3 fatty acid that is octatriacontanoic acid having six double bonds located at positions 23, 26, 29, 32 and 35 (the 23Z,26Z,29Z,32Z,35Z-isomer). It is an omega-3 fatty acid and an octatriacontapentaenoic acid. It is a conjugate acid of a (23Z,26Z,29Z,32Z,35Z)-octatriacontapentaenoate.
IUPAC name: (23Z,26Z,29Z,32Z,35Z)-octatriaconta-23,26,29,32,35-pentaenoic acid
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCCCC(=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][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C38H66O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38(39)40/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-37H2,1H3,(H,39,40)/b4-3-,7-6-,10-9-,13-12-,16-15-
Topological polar surface area: 37.3
XLogP: 15.3
The molecule is a para-terphenyl that is the 6'-O-desmethyl deriavtive of terphenyllin. Isolated from Penicillium chermesinum, it exhibits inhibitory activity against alpha-glucosidase. It has a role as an EC 3.2.1.20 (alpha-glucosidase) inhibitor and a Penicillium metabolite. It is a para-terphenyl, a member of resorcinols and a member of guaiacols. It derives from a terphenyllin.
IUPAC name: 2,5-bis(4-hydroxyphenyl)-4-methoxybenzene-1,3-diol
SMILES: COc1c(-c2ccc(O)cc2)cc(O)c(-c2ccc(O)cc2)c1O
SELFIES: [C][O][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][Branch1][C][O][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C19H16O5/c1-24-19-15(11-2-6-13(20)7-3-11)10-16(22)17(18(19)23)12-4-8-14(21)9-5-12/h2-10,20-23H,1H3
Topological polar surface area: 90.2
XLogP: 3.7
The molecule is a diphenylethane that is 1,2-dihydrostilbene substituted by hydroxy groups at positions 3, 4 and 4', a methoxy group at position 5 and an ethoxy group at alpha-position (the S stereoisomer). It is isolated from the stems of Dendrobium candidum and exhibits antioxidant activity. It has a role as a metabolite and a radical scavenger. It is a member of catechols, a diphenylethane and a member of methoxybenzenes. It derives from a hydride of a 1,2-dihydrostilbene.
IUPAC name: 5-[(1S)-1-ethoxy-2-(4-hydroxyphenyl)ethyl]-3-methoxybenzene-1,2-diol
SMILES: CCO[C@@H](Cc1ccc(O)cc1)c1cc(O)c(O)c(OC)c1
SELFIES: [C][C][O][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2]
InChI: InChI=1S/C17H20O5/c1-3-22-15(8-11-4-6-13(18)7-5-11)12-9-14(19)17(20)16(10-12)21-2/h4-7,9-10,15,18-20H,3,8H2,1-2H3/t15-/m0/s1
Topological polar surface area: 79.2
XLogP: 2.8
The molecule is a beta-amino-acid anion obtained by deprotonation of the side-chain carboxy group of N-(alpha-L-aspartyl)-2-naphthylamine. It is a conjugate base of a N-(alpha-L-aspartyl)-2-naphthylamine.
IUPAC name: (3S)-3-amino-4-(naphthalen-2-ylamino)-4-oxobutanoate
SMILES: N[C@@H](CC(=O)[O-])C(O)=Nc1ccc2ccccc2c1
SELFIES: [N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][Branch1][C][O][=N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]
InChI: InChI=1S/C14H14N2O3/c15-12(8-13(17)18)14(19)16-11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12H,8,15H2,(H,16,19)(H,17,18)/p-1/t12-/m0/s1
Topological polar surface area: 95.2
XLogP: -0.7
The molecule is an organoammonium salt obtained by combining tafamidis with one molar equivalent of 1-deoxy-1-(methylamino)-D-glucitol. Used for the amelioration of transthyretin-related hereditary amyloidosis. It has a role as a central nervous system drug. It contains a tafamidis(1-).
IUPAC name: 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
SMILES: CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1
SELFIES: [C][N][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O].[O][=C][Branch1][C][O][C][=C][C][=C][N][=C][Branch1][#C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][O][C][Ring1][=N][=C][Ring1][P]
InChI: InChI=1S/C14H7Cl2NO3.C7H17NO5/c15-9-3-8(4-10(16)6-9)13-17-11-2-1-7(14(18)19)5-12(11)20-13;1-8-2-4(10)6(12)7(13)5(11)3-9/h1-6H,(H,18,19);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1
Topological polar surface area: 177.0
The molecule is a proanthocyanidin consisting of two molecules of (-)-epicatechin joined by a bond between positions 4 and 8' in a beta-configuration. Procyanidin B2 can be found in Cinchona pubescens (Chinchona, in the rind, bark and cortex), in Cinnamomum verum (Ceylon cinnamon, in the rind, bark and cortex), in Crataegus monogyna (Common hawthorn, in the flower and blossom), in Uncaria guianensis (Cat's claw, in the root), in Vitis vinifera (Common grape vine, in the leaf), in Litchi chinensis (litchi, in the pericarp), in the apple, in Ecdysanthera utilis and in red wine. It has a role as a metabolite and an antioxidant. It is a hydroxyflavan, a proanthocyanidin, a biflavonoid and a polyphenol. It derives from a (-)-epicatechin.
IUPAC name: (2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
SMILES: Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2
SELFIES: [O][C][=C][C][Branch1][C][O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C@H1][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C@H1][Branch1][C][O][C@H1][Ring1][S][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C@H1][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C@H1][Branch1][C][O][C][Ring1][#C]
InChI: InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26-,27-,28-,29-/m1/s1
Topological polar surface area: 221.0
XLogP: 2.4
The molecule is a polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (9Z,12Z)-pentadecadienoyl; major species at pH 7.3. It is a conjugate base of a (9Z,12Z)-pentadecadienoyl-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-[(9Z,12Z)-pentadeca-9,12-dienoyl]sulfanylethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CC/C=C\C/C=C\CCCCCCCC(=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][=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/C36H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-27(45)64-20-19-38-26(44)17-18-39-34(48)31(47)36(2,3)22-57-63(54,55)60-62(52,53)56-21-25-30(59-61(49,50)51)29(46)35(58-25)43-24-42-28-32(37)40-23-41-33(28)43/h5-6,8-9,23-25,29-31,35,46-47H,4,7,10-22H2,1-3H3,(H,38,44)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/p-4/b6-5-,9-8-/t25-,29-,30-,31+,35-/m1/s1
Topological polar surface area: 400.0
XLogP: -0.8
The molecule is a triterpene glycoside that consists of cimigenol attached to a beta-D-glucopyranosyl-(1->3)-beta-D-xylopyranosyl moiety at position 3 via a beta-glycosidic linkage (the 23R,24S stereoisomer). It is isolated from the aerial parts of Cimicifuga foetida and exhibits significant immunosuppressive effect. It has a role as an immunosuppressive agent and a plant metabolite. It is a triterpenoid saponin, a disaccharide derivative, a diol, a bridged compound, an oxacycle, a tertiary alcohol and a secondary alcohol. It derives from a cimigenol. It derives from a hydride of a cycloartane.
IUPAC name: (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-3,5-dihydroxy-2-[[(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22S)-2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: C[C@@H]1C[C@H]2O[C@@]3(O[C@@H]2C(C)(C)O)[C@H](O)[C@@]2(C)[C@@H]4CC[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]2(C)[C@@H]13
SELFIES: [C][C@@H1][C][C@H1][O][C@@][Branch1][=N][O][C@@H1][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][O][C@H1][Branch1][C][O][C@@][Branch1][C][C][C@@H1][C][C][C@H1][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch2][Ring2][=Branch1][O][C@@H1][O][C][C@@H1][Branch1][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][Ring2][Ring1][Ring1][O][C][C][C@@][Ring2][Ring1][=N][C][C@@][Ring2][Ring2][C][Ring1][Ring1][C][C][C@][Ring2][Ring2][#Branch1][Branch1][C][C][C@@H1][Ring2][Branch1][=Branch1][Ring2][Branch1][C]
InChI: InChI=1S/C41H66O14/c1-18-14-20-31(36(4,5)49)55-41(54-20)30(18)37(6)12-13-40-17-39(40)11-10-24(35(2,3)22(39)8-9-23(40)38(37,7)34(41)48)52-32-28(47)29(19(43)16-50-32)53-33-27(46)26(45)25(44)21(15-42)51-33/h18-34,42-49H,8-17H2,1-7H3/t18-,19-,20-,21-,22+,23+,24+,25-,26+,27-,28-,29+,30-,31+,32+,33+,34-,37-,38-,39-,40+,41+/m1/s1
Topological polar surface area: 217.0
XLogP: 2.1
The molecule is a hexadecenoate that is the conjugate base of (7Z)-hexadecenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (Z)-hexadec-7-enoic acid.
IUPAC name: (Z)-hexadec-7-enoate
SMILES: CCCCCCCC/C=C\CCCCCC(=O)[O-]
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h9-10H,2-8,11-15H2,1H3,(H,17,18)/p-1/b10-9-
Topological polar surface area: 40.1
XLogP: 6.8
The molecule is a 1,3-dichloropropene with a (E)-configuration. It has a role as a fumigant. It is a 1,3-dichloropropene and a chloroalkene. It derives from a hydride of a propene.
IUPAC name: (E)-1,3-dichloroprop-1-ene
SMILES: Cl/C=C/CCl
SELFIES: [Cl][/C][=C][/C][Cl]
InChI: InChI=1S/C3H4Cl2/c4-2-1-3-5/h1-2H,3H2/b2-1+
Topological polar surface area: 0.0
XLogP: 1.7
The molecule is a hydroxamic acid anion resulting from the removal of a proton from each of the hydroxamic acid groups of desferrialbomycin delta2. It is a conjugate base of a desferrialbomycin delta2.
IUPAC name: (2R,3S)-2-[[(2S)-2-[[(2S)-5-[acetyl(oxido)amino]-2-[[(2S)-5-[acetyl(oxido)amino]-2-[[(2S)-5-[acetyl(oxido)amino]-2-aminopentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-[(2R,3R,4R,5R)-5-[(4E)-4-carbamoylimino-3-methyl-2-oxopyrimidin-1-yl]-3,4-dihydroxythiolan-2-yl]-3-hydroxypropanoic acid
SMILES: CC(=O)N([O-])CCC[C@H](N=C(O)[C@H](CCCN([O-])C(C)=O)N=C(O)[C@@H](N)CCCN([O-])C(C)=O)C(O)=N[C@@H](CO)C(O)=N[C@@H](C(=O)O)[C@H](O)[C@H]1S[C@@H](n2cc/c(=N\C(=N)O)n(C)c2=O)[C@H](O)[C@H]1O
SELFIES: [C][C][=Branch1][C][=O][N][Branch1][C][O-1][C][C][C][C@H1][Branch2][Ring2][#Branch2][N][=C][Branch1][C][O][C@H1][Branch1][=N][C][C][C][N][Branch1][C][O-1][C][Branch1][C][C][=O][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][C][N][Branch1][C][O-1][C][Branch1][C][C][=O][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][O][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@H1][Branch1][C][O][C@H1][S][C@@H1][Branch2][Ring1][Branch1][N][C][=C][/C][=Branch1][#Branch1][=N][\C][=Branch1][C][=N][O][N][Branch1][C][C][C][Ring1][O][=O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][C][O]
InChI: InChI=1S/C37H57N12O18S/c1-17(51)47(65)12-5-8-20(38)30(57)40-21(9-6-13-48(66)18(2)52)31(58)41-22(10-7-14-49(67)19(3)53)32(59)42-23(16-50)33(60)44-25(35(61)62)26(54)29-27(55)28(56)34(68-29)46-15-11-24(43-36(39)63)45(4)37(46)64/h11,15,20-23,25-29,34,50,54-56H,5-10,12-14,16,38H2,1-4H3,(H2,39,63)(H,40,57)(H,41,58)(H,42,59)(H,44,60)(H,61,62)/q-3/b43-24+/t20-,21-,22-,23-,25+,26-,27+,28+,29+,34+/m0/s1
Topological polar surface area: 495.0
XLogP: -9.6
The molecule is a isothiocyanate that is hexane in which two of the terminal methyl hydrogens at positions 1 and 6 have been replaced by isothiocyanato and methylsulfanyl groups. It has a role as an Arabidopsis thaliana metabolite, an antineoplastic agent, an EC 4.1.1.17 (ornithine decarboxylase) inhibitor and a neuroprotective agent. It is an isothiocyanate and a methyl sulfide. It derives from a hydride of a hexane.
IUPAC name: 1-isothiocyanato-6-methylsulfanylhexane
SMILES: CSCCCCCCN=C=S
SELFIES: [C][S][C][C][C][C][C][C][N][=C][=S]
InChI: InChI=1S/C8H15NS2/c1-11-7-5-3-2-4-6-9-8-10/h2-7H2,1H3
Topological polar surface area: 69.8
XLogP: 3.7
The molecule is an N-acylphosphatidylethanolamine in which the N-acyl group is specified as myristoyl (tetradecanoyl) while the phosphatidyl acyl groups are both specified as oleoyl (9Z-octadecenoyl). It derives from an oleic acid and a tetradecanoic acid. It is a conjugate acid of a N-myristoyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine(1-).
IUPAC name: [(2R)-3-[hydroxy-[2-(tetradecanoylamino)ethoxy]phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN=C(O)CCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Ring1][#C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][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/C55H104NO9P/c1-4-7-10-13-16-19-22-24-26-28-31-34-37-40-43-46-54(58)62-50-52(65-55(59)47-44-41-38-35-32-29-27-25-23-20-17-14-11-8-5-2)51-64-66(60,61)63-49-48-56-53(57)45-42-39-36-33-30-21-18-15-12-9-6-3/h24-27,52H,4-23,28-51H2,1-3H3,(H,56,57)(H,60,61)/b26-24-,27-25-/t52-/m1/s1
Topological polar surface area: 138.0
XLogP: 19.3
The molecule is an amino disaccharide consisting of beta-D-Galp joined by a (1->4) glycosidic bond to 2-acetamido-2-deoxy-alpha-D-glucopranose. It is a member of acetamides and an amino disaccharide.
IUPAC name: N-[(2S,3R,4R,5S,6R)-2,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
SMILES: CC(O)=N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch1][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][Ring1][C][O][O][C@@H1][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C14H25NO11/c1-4(18)15-7-9(20)12(6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9-,10+,11-,12-,13+,14+/m1/s1
Topological polar surface area: 198.0
XLogP: -4.7
The molecule is an organic triphosphate formed by condensation between the gamma-phospho group of 2'-deoxyuridine 5'-triphosphate and ethanol. It derives from a dUTP and an ethanol.
IUPAC name: [[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [ethoxy(hydroxy)phosphoryl] hydrogen phosphate
SMILES: CCOP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(O)nc2=O)C[C@@H]1O
SELFIES: [C][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][O][C][C@H1][O][C@@H1][Branch1][=N][N][C][=C][C][Branch1][C][O][=N][C][Ring1][#Branch1][=O][C][C@@H1][Ring1][=N][O]
InChI: InChI=1S/C11H19N2O14P3/c1-2-23-28(17,18)26-30(21,22)27-29(19,20)24-6-8-7(14)5-10(25-8)13-4-3-9(15)12-11(13)16/h3-4,7-8,10,14H,2,5-6H2,1H3,(H,17,18)(H,19,20)(H,21,22)(H,12,15,16)/t7-,8+,10+/m0/s1
Topological polar surface area: 228.0
XLogP: -4.6
The molecule is an N-acylamino acid that is the N-benzoyl derivative of alanine. It has a role as a metabolite. It is an alanine derivative and a N-acyl-amino acid.
IUPAC name: 2-benzamidopropanoic acid
SMILES: CC(N=C(O)c1ccccc1)C(=O)O
SELFIES: [C][C][Branch1][=C][N][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C10H11NO3/c1-7(10(13)14)11-9(12)8-5-3-2-4-6-8/h2-7H,1H3,(H,11,12)(H,13,14)
Topological polar surface area: 66.4
XLogP: 1.2
The molecule is a sulfur-containing carboxylic acid that is succinic acid bearing two mercapto substituents at positions 2 and 3. A lead chelator used as an antedote to lead poisoning. It has a role as a chelator. It is a dicarboxylic acid, a dithiol and a sulfur-containing carboxylic acid.
IUPAC name: (2S,3R)-2,3-bis(sulfanyl)butanedioic acid
SMILES: O=C(O)[C@@H](S)[C@@H](S)C(=O)O
SELFIES: [O][=C][Branch1][C][O][C@@H1][Branch1][C][S][C@@H1][Branch1][C][S][C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H6O4S2/c5-3(6)1(9)2(10)4(7)8/h1-2,9-10H,(H,5,6)(H,7,8)/t1-,2+
Topological polar surface area: 76.6
XLogP: 0.1
The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (19Z,22Z,25Z,28Z,31Z)-3-oxotetratriacontapentaenoic acid. It is a 3-oxo-fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (19Z,22Z,25Z,28Z,31Z)-3-oxotetratriacontapentaenoyl-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] (19Z,22Z,25Z,28Z,31Z)-3-oxotetratriaconta-19,22,25,28,31-pentaenethioate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\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][\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][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/C55H90N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-43(63)38-46(65)84-37-36-57-45(64)34-35-58-53(68)50(67)55(2,3)40-77-83(74,75)80-82(72,73)76-39-44-49(79-81(69,70)71)48(66)54(78-44)62-42-61-47-51(56)59-41-60-52(47)62/h5-6,8-9,11-12,14-15,17-18,41-42,44,48-50,54,66-67H,4,7,10,13,16,19-40H2,1-3H3,(H,57,64)(H,58,68)(H,72,73)(H,74,75)(H2,56,59,60)(H2,69,70,71)/b6-5-,9-8-,12-11-,15-14-,18-17-/t44-,48-,49-,50+,54-/m1/s1
Topological polar surface area: 406.0
XLogP: 6.5
The molecule is a primary ammonium ion that is the conjugate acid of arterolane, resulting from the protonation of the primary amino group. Major species at pH 7.3. It is a conjugate acid of an arterolane.
SMILES: CC(C)([NH3+])CN=C(O)CC1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3
SELFIES: [C][C][Branch1][C][C][Branch1][C][NH3+1][C][N][=C][Branch1][C][O][C][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][O][C][Branch1][Ring2][O][Ring1][#Branch1][C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][Ring1][#Branch2][C][Ring1][#Branch1]
InChI: InChI=1S/C22H36N2O4/c1-20(2,23)13-24-19(25)12-14-3-5-21(6-4-14)26-22(28-27-21)17-8-15-7-16(10-17)11-18(22)9-15/h14-18H,3-13,23H2,1-2H3,(H,24,25)/p+1
Topological polar surface area: 84.4
XLogP: 2.4
The molecule is any octadecatrienoate having double bonds at positions 9, 11 and 14. It is a conjugate base of a 9,11,14-octadecatrienoic acid.
IUPAC name: (9E,11E,14E)-octadeca-9,11,14-trienoate
SMILES: CCC/C=C/C/C=C/C=C/CCCCCCCC(=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-1]
InChI: InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h4-5,7-10H,2-3,6,11-17H2,1H3,(H,19,20)/p-1/b5-4+,8-7+,10-9+
Topological polar surface area: 40.1
XLogP: 6.8
The molecule is a carbon oxoanion which is the dianion obtained by the deprotonation of the hydroxy group of hydrogensquarate. It is a carbon oxoanion and a member of squarates. It is a conjugate base of a hydrogensquarate.
IUPAC name: 3,4-dioxocyclobutene-1,2-diolate
SMILES: O=c1c([O-])c([O-])c1=O
SELFIES: [O][=C][C][Branch1][C][O-1][=C][Branch1][C][O-1][C][Ring1][=Branch1][=O]
InChI: InChI=1S/C4H2O4/c5-1-2(6)4(8)3(1)7/h5-6H/p-2
Topological polar surface area: 80.3
XLogP: 0.6
The molecule is a cephalotaxine-derived alkaloid ester obtained from Cephalotaxus harringtonia; used for the treatment of chronic or accelerated phase chronic myeloid leukaemia. It has a role as an antineoplastic agent, a protein synthesis inhibitor, an apoptosis inducer and an anticoronaviral agent. It is an alkaloid ester, a tertiary alcohol, an organic heteropentacyclic compound and an enol ether. It derives from a cephalotaxine.
IUPAC name: 1-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate
SMILES: COC(=O)C[C@](O)(CCCC(C)(C)O)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4
SELFIES: [C][O][C][=Branch1][C][=O][C][C@][Branch1][C][O][Branch1][N][C][C][C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][O][C@@H1][C][Branch1][Ring1][O][C][=C][C@][C][C][C][N][Ring1][Branch1][C][C][C][=C][C][=C][Branch1][O][C][=C][Ring1][=Branch1][C@H1][Ring2][Ring1][Ring1][Ring1][=C][O][C][O][Ring1][Branch2]
InChI: InChI=1S/C29H39NO9/c1-27(2,33)8-5-10-29(34,16-23(31)36-4)26(32)39-25-22(35-3)15-28-9-6-11-30(28)12-7-18-13-20-21(38-17-37-20)14-19(18)24(25)28/h13-15,24-25,33-34H,5-12,16-17H2,1-4H3/t24-,25-,28+,29-/m1/s1
Topological polar surface area: 124.0
XLogP: 0.8
The molecule is a hydroxy monocarboxylic acid in which the hydroxy group is geminal to a 1-carboxypropyl group on a cyclohexane ring. It has a role as a bile therapy drug.
IUPAC name: 2-(1-hydroxycyclohexyl)butanoic acid
SMILES: CCC(C(=O)O)C1(O)CCCCC1
SELFIES: [C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][O][C][C][C][C][C][Ring1][#Branch1]
InChI: InChI=1S/C10H18O3/c1-2-8(9(11)12)10(13)6-4-3-5-7-10/h8,13H,2-7H2,1H3,(H,11,12)
Topological polar surface area: 57.5
XLogP: 2.1
The molecule is an aminotrisaccharide consisting of 2-acetamido-2-deoxy-alpha-D-galactose, beta-D-galactopyranose and 2-acetamido-2-deoxy-beta-D-glucopyranose residues joined in sequence by (1->3) and (1->4) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a N-acetyllactosamine and an alpha-D-GalpNAc-(1->3)-beta-D-Galp.
IUPAC name: N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3N=C(C)O)[C@H]2O)[C@@H](CO)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][Ring2][#C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][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][N][=C][Branch1][C][C][O][C@H1][Ring2][Ring1][Branch2][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring2][Ring2][Ring1][O]
InChI: InChI=1S/C22H38N2O16/c1-6(28)23-11-16(33)18(10(5-27)36-20(11)35)39-22-17(34)19(14(31)9(4-26)38-22)40-21-12(24-7(2)29)15(32)13(30)8(3-25)37-21/h8-22,25-27,30-35H,3-5H2,1-2H3,(H,23,28)(H,24,29)/t8-,9-,10-,11-,12-,13+,14+,15-,16-,17-,18-,19+,20-,21-,22+/m1/s1
Topological polar surface area: 286.0
XLogP: -6.3