introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a disaccharide derivative consisting of a beta-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 a 2-O-acetyl-6-deoxy-alpha-L-talosyl residue. It is a disaccharide derivative and a glycoside.
IUPAC name: [(2S,3R,4R,5S,6S)-2-[(2R,3R,4S,5R,6R)-2-(5-aminopentoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] acetate
SMILES: CC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](O)[C@H](OCCCCCN)O[C@H](CO)[C@H]2O)O[C@@H](C)[C@@H](O)[C@H]1O
SELFIES: [C][C][=Branch1][C][=O][O][C@H1][C@H1][Branch2][Ring1][O][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][Branch2][O][C][C][C][C][C][N][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring1][S][O][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][#Branch2][O]
InChI: InChI=1S/C19H35NO11/c1-9-12(23)14(25)17(29-10(2)22)19(28-9)31-16-13(24)11(8-21)30-18(15(16)26)27-7-5-3-4-6-20/h9,11-19,21,23-26H,3-8,20H2,1-2H3/t9-,11+,12+,13+,14+,15+,16-,17+,18+,19-/m0/s1
Topological polar surface area: 190.0
XLogP: -2.4
The molecule is a trinitrotoluene having the nitro groups at positions 2, 4 and 6. It has a role as an explosive. It derives from a 1,3,5-trinitrobenzene.
IUPAC name: 2-methyl-1,3,5-trinitrobenzene
SMILES: Cc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
SELFIES: [C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][N][N+1][=Branch1][C][=O][O-1]
InChI: InChI=1S/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3
Topological polar surface area: 138.0
XLogP: 1.6
The molecule is a purine ribonucleoside 5'-monophosphate that is adenosine 5'-monophosphate in which one of the hydroxy groups of the phosphate has been condensed with the carboxylic acid group of L-serine. It is a purine ribonucleoside 5'-monophosphate and a L-serine derivative. It derives from an adenosine 5'-monophosphate. It is a conjugate acid of a L-seryl-AMP(1-).
IUPAC name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2S)-2-amino-3-hydroxypropanoate
SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OC(=O)[C@@H](N)CO)[C@@H](O)[C@H]1O
SELFIES: [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][C][O]
InChI: InChI=1S/C13H19N6O9P/c14-5(1-20)13(23)28-29(24,25)26-2-6-8(21)9(22)12(27-6)19-4-18-7-10(15)16-3-17-11(7)19/h3-6,8-9,12,20-22H,1-2,14H2,(H,24,25)(H2,15,16,17)/t5-,6+,8+,9+,12+/m0/s1
Topological polar surface area: 238.0
XLogP: -6.8
The molecule is a N-acylsphingosine in which the ceramide N-acyl group is specified as eicosanoyl. It has a role as a mouse metabolite. It is a N-acylsphingosine and a Cer(d38:1). It derives from an icosanoic acid.
IUPAC name: N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]icosanamide
SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)N=C(O)CCCCCCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C@@H1][Branch1][C][O][C@H1][Branch1][Ring1][C][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]
InChI: InChI=1S/C38H75NO3/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-38(42)39-36(35-40)37(41)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h31,33,36-37,40-41H,3-30,32,34-35H2,1-2H3,(H,39,42)/b33-31+/t36-,37+/m0/s1
Topological polar surface area: 69.6
XLogP: 15.0
The molecule is a member of the class of piperidines that is the 4-acetyl-2-methoxyphenyl ether of 3-(piperidin-1-yl)propan-1-ol which is substituted at position 4 of the piperidine ring by a 6-fluoro-1,2-benzoxazol-3-yl group. A member of the group of second generation antipsychotics (also known as an atypical antipsychotics), it is used for the treatment of schizophrenia. It has a role as a serotonergic antagonist, a dopaminergic antagonist and a second generation antipsychotic. It is a monoamine, an organofluorine compound, a tertiary amino compound, a methyl ketone, a member of 1,2-benzoxazoles, a member of piperidines, an aromatic ether and an aromatic ketone.
IUPAC name: 1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
SMILES: COc1cc(C(C)=O)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1
SELFIES: [C][O][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][C][=C][Ring1][=Branch2][O][C][C][C][N][C][C][C][Branch1][P][C][=N][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][C][Ring1][S]
InChI: InChI=1S/C24H27FN2O4/c1-16(28)18-4-7-21(23(14-18)29-2)30-13-3-10-27-11-8-17(9-12-27)24-20-6-5-19(25)15-22(20)31-26-24/h4-7,14-15,17H,3,8-13H2,1-2H3
Topological polar surface area: 64.8
XLogP: 4.1
The molecule is a member of the class of furans that is furan which is substituted at positions 2 and 5 by formyl and hydroxymethyl substituents, respectively. Virtually absent from fresh foods, it is naturally generated in sugar-containing foods during storage, and especially by drying or cooking. It is the causative component in honey that affects the presystemic metabolism and pharmacokinetics of GZ in-vivo. It has a role as an indicator and a Maillard reaction product. It is a member of furans, an arenecarbaldehyde and a primary alcohol.
IUPAC name: 5-(hydroxymethyl)furan-2-carbaldehyde
SMILES: O=Cc1ccc(CO)o1
SELFIES: [O][=C][C][=C][C][=C][Branch1][Ring1][C][O][O][Ring1][#Branch1]
InChI: InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2
Topological polar surface area: 50.4
XLogP: -0.6
The molecule is a hydrate that is the monohydrate form of anhydrous regorafenib. Used for for the treatment of metastatic colorectal cancer in patients who have previously received chemotherapy, anti-EGFR or anti-VEGF therapy. It has a role as an antineoplastic agent, a tyrosine kinase inhibitor and a hepatotoxic agent. It contains a regorafenib.
IUPAC name: 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide;hydrate
SMILES: CNC(=O)c1cc(Oc2ccc(NC(O)=Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1.O
SELFIES: [C][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring2][N][O][C][=C][C][=C][Branch2][Ring1][N][N][C][Branch1][C][O][=N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][C][Branch1][C][F][=C][Ring2][Ring1][=Branch1][=C][C][=N][Ring2][Ring1][=N].[O]
InChI: InChI=1S/C21H15ClF4N4O3.H2O/c1-27-19(31)18-10-13(6-7-28-18)33-12-3-5-17(16(23)9-12)30-20(32)29-11-2-4-15(22)14(8-11)21(24,25)26;/h2-10H,1H3,(H,27,31)(H2,29,30,32);1H2
Topological polar surface area: 93.4
The molecule is a 1-phosphatidyl-1D-myo-inositol in which the phosphatidyl acyl groups at positions 1 and 2 are specified as (13Z,16Z)-docosadienoyl and linoleoyl respectively. It has a role as a human metabolite. It derives from a (13Z,16Z)-docosadienoic acid and a linoleic acid.
IUPAC name: [(2R)-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate
SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
SELFIES: [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][C][C@H1][Branch2][Ring1][S][C][O][P][=Branch1][C][=O][Branch1][C][O][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][=Branch1][C][=O][C][C][C][C][C][C][C][/C][=C][\C][/C][=C][\C][C][C][C][C]
InChI: InChI=1S/C49H87O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h11-14,17-19,23,41,44-49,52-56H,3-10,15-16,20-22,24-40H2,1-2H3,(H,57,58)/b13-11-,14-12-,19-17-,23-18-/t41-,44?,45-,46+,47-,48-,49?/m1/s1
Topological polar surface area: 210.0
XLogP: 11.3
The molecule is an aromatic ether that is the 3-phenoxybenzyl ether of 2-(4-ethoxyphenyl)-2-methylpropan-1-ol. It has a role as a pyrethroid ether insecticide. It derives from a 2-(4-ethoxyphenyl)-2-methylpropan-1-ol.
IUPAC name: 1-ethoxy-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene
SMILES: CCOc1ccc(C(C)(C)COCc2cccc(Oc3ccccc3)c2)cc1
SELFIES: [C][C][O][C][=C][C][=C][Branch2][Ring1][=C][C][Branch1][C][C][Branch1][C][C][C][O][C][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N][C][=C][Ring2][Ring1][=Branch2]
InChI: InChI=1S/C25H28O3/c1-4-27-22-15-13-21(14-16-22)25(2,3)19-26-18-20-9-8-12-24(17-20)28-23-10-6-5-7-11-23/h5-17H,4,18-19H2,1-3H3
Topological polar surface area: 27.7
XLogP: 7.0
The molecule is a member of the class of indoles that is indoline with hydroxy substituents at positions 3,5 and 6. It is a member of indoles and a member of catechols. It derives from a hydride of an indoline.
IUPAC name: 2,3-dihydro-1H-indole-3,5,6-triol
SMILES: Oc1cc2c(cc1O)C(O)CN2
SELFIES: [O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][C][Branch1][C][O][C][N][Ring1][=Branch2]
InChI: InChI=1S/C8H9NO3/c10-6-1-4-5(2-7(6)11)9-3-8(4)12/h1-2,8-12H,3H2
Topological polar surface area: 72.7
XLogP: 0.1
The molecule is the linear tetrapyrrole anion that is dinoflagellate luciferin protonated to pH 7.3. It is a conjugate base of a dinoflagellate luciferin. It is a conjugate acid of a dinoflagellate luciferin(2-).
IUPAC name: (2S,3S,4S,5Z)-4-(2-carboxylatoethyl)-5-[2-[[5-[(3-ethenyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-3-methyl-4-oxo-1H-cyclopenta[b]pyrrol-6-ylidene]-3-methylpyrrolidin-1-ium-2-carboxylate
SMILES: C=CC1=C(C)C(O)=NC1Cc1[nH]c(Cc2[nH]c3c(c2C)C(=O)C/C3=C2/N[C@H](C(=O)O)[C@@H](C)[C@@H]2CCC(=O)[O-])c(CC)c1C
SELFIES: [C][=C][C][=C][Branch1][C][C][C][Branch1][C][O][=N][C][Ring1][#Branch1][C][C][NH1][C][Branch2][Ring2][N][C][C][NH1][C][=C][Branch1][Branch1][C][=Ring1][Branch1][C][C][=Branch1][C][=O][C][/C][Ring1][Branch2][=C][/N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][C@@H1][Ring1][=Branch2][C][C][C][=Branch1][C][=O][O-1][=C][Branch1][Ring1][C][C][C][=Ring2][Ring1][S][C]
InChI: InChI=1S/C33H40N4O6/c1-7-18-14(3)22(12-25-19(8-2)16(5)32(41)36-25)34-24(18)13-23-17(6)28-26(38)11-21(31(28)35-23)30-20(9-10-27(39)40)15(4)29(37-30)33(42)43/h8,15,20,25,29,34-35,37H,2,7,9-13H2,1,3-6H3,(H,36,41)(H,39,40)(H,42,43)/p-1/b30-21-/t15-,20-,25?,29-/m0/s1
Topological polar surface area: 175.0
XLogP: 2.1
The molecule is a tricyclic diterpenoidthat is 4a,7-dimethyl-3,4,4a,9,10,10a-hexahydrophenanthrene in which the methylene hydrogens at position 2 have been replaced by an oxo group. It has a role as a human xenobiotic metabolite. It is a carbotricyclic compound, a cyclic terpene ketone and a tricyclic diterpenoid.
IUPAC name: (4aS,10aS)-4a,7-dimethyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one
SMILES: Cc1ccc2c(c1)CC[C@H]1CC(=O)CC[C@]21C
SELFIES: [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C@H1][C][C][=Branch1][C][=O][C][C][C@][Ring1][N][Ring1][#Branch1][C]
InChI: InChI=1S/C16H20O/c1-11-3-6-15-12(9-11)4-5-13-10-14(17)7-8-16(13,15)2/h3,6,9,13H,4-5,7-8,10H2,1-2H3/t13-,16-/m0/s1
Topological polar surface area: 17.1
XLogP: 3.5
The molecule is a member of the class of lividomycins that is paromomycin in which the 2-amino-2-deoxyglucopyranosyl moiety is lacking the hydroxy group at position 3. It has a role as a metabolite. It derives from a paromomycin.
IUPAC name: (2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,5S,6R)-3-amino-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol
SMILES: NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)C[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O
SELFIES: [N][C][C@@H1][O][C@H1][Branch2][Branch1][Branch1][O][C@H1][C@@H1][Branch1][C][O][C@H1][Branch2][Ring2][Ring2][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][N][C][C@H1][Branch1][C][N][C@H1][Ring1][=Branch2][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C][C@H1][Ring1][=Branch2][N][O][C@@H1][Ring2][Ring1][O][C][O][C@H1][Branch1][C][N][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][=Branch1][O]
InChI: InChI=1S/C23H45N5O13/c24-3-10-15(33)16(34)13(28)22(36-10)40-19-12(5-30)38-23(17(19)35)41-20-14(32)6(25)1-7(26)18(20)39-21-8(27)2-9(31)11(4-29)37-21/h6-23,29-35H,1-5,24-28H2/t6-,7+,8-,9+,10+,11-,12-,13-,14+,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1
Topological polar surface area: 327.0
XLogP: -7.8
The molecule is a beta-D-galactosyl-N-acylsphingosine in which the acyl group is specified as eicosanoyl. It has a role as a mouse metabolite. It derives from an icosanoic acid.
IUPAC name: N-[(E,2S,3R)-3-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]icosanamide
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)CCCCCCCCCCCCCCCCCCC
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]
InChI: InChI=1S/C44H85NO8/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-40(48)45-37(36-52-44-43(51)42(50)41(49)39(35-46)53-44)38(47)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h31,33,37-39,41-44,46-47,49-51H,3-30,32,34-36H2,1-2H3,(H,45,48)/b33-31+/t37-,38+,39+,41-,42-,43+,44+/m0/s1
Topological polar surface area: 149.0
XLogP: 13.4
The molecule is an anionic phospholipid obtained by deprotonation of the free carboxy group of 1-O-hexadecyl-2-(8-carboxyoctanoyl)-sn-glycero-3-phosphocholine; major species at pH 7.3. It is an anionic phospholipid and a monocarboxylic acid anion. It is a conjugate base of a 1-O-hexadecyl-2-(8-carboxyoctanoyl)-sn-glycero-3-phosphocholine.
IUPAC name: 9-[(2R)-1-hexadecoxy-3-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxypropan-2-yl]oxy-9-oxononanoate
SMILES: CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC(=O)[O-]
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C][C@H1][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C33H66NO9P/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-23-27-40-29-31(30-42-44(38,39)41-28-26-34(2,3)4)43-33(37)25-22-19-17-18-21-24-32(35)36/h31H,5-30H2,1-4H3,(H-,35,36,38,39)/p-1/t31-/m1/s1
Topological polar surface area: 134.0
XLogP: 8.9
The molecule is an amidobenzoic acid consisting of anthranilic acid carrying an N-acetyl group. It derives from an anthranilic acid. It is a conjugate acid of a N-acetylanthranilate.
IUPAC name: 2-acetamidobenzoic acid
SMILES: CC(O)=Nc1ccccc1C(=O)O
SELFIES: [C][C][Branch1][C][O][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H9NO3/c1-6(11)10-8-5-3-2-4-7(8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)
Topological polar surface area: 66.4
XLogP: 1.9
The molecule is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as (11Z)-octadecenoyl and (13Z,16Z)-docosadienoyl respectively. It has a role as a metabolite.
IUPAC name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate
SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCC)COP(=O)(O)OCCN
SELFIES: [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][C@H1][Branch2][Ring1][Branch2][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N]
InChI: InChI=1S/C45H84NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13-14,16-17,19,43H,3-10,12,15,18,20-42,46H2,1-2H3,(H,49,50)/b13-11-,16-14-,19-17-/t43-/m1/s1
Topological polar surface area: 134.0
XLogP: 12.0
The molecule is a primary amino compound that is propan-1-amine which carries a phenyl group at position 1. It is a primary amino compound, a member of benzenes and a phenylalkylamine. It is a conjugate base of a 1-phenylpropan-1-aminium.
IUPAC name: 1-phenylpropan-1-amine
SMILES: CCC(N)c1ccccc1
SELFIES: [C][C][C][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C9H13N/c1-2-9(10)8-6-4-3-5-7-8/h3-7,9H,2,10H2,1H3
Topological polar surface area: 26.0
XLogP: 1.7
The molecule is a branched trisaccharidethat is alpha-L-fucopyranosyl-(1->2)-beta-D-glucopyranose in which the hydroxy group at position 3 of the glucopyranose moiety has been converted into the corresponding beta-D-galactopyranosyl derivative. It derives from a beta-D-Galp-(1->3)-beta-D-Glcp.
IUPAC name: (2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](CO)O[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Ring2][#Branch2][O][C@@H1][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][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring2][Ring1][Branch1][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][#C][O]
InChI: InChI=1S/C18H32O15/c1-4-7(21)10(24)12(26)17(29-4)33-15-14(9(23)6(3-20)30-16(15)28)32-18-13(27)11(25)8(22)5(2-19)31-18/h4-28H,2-3H2,1H3/t4-,5+,6+,7+,8-,9+,10+,11-,12-,13+,14-,15+,16+,17-,18-/m0/s1
Topological polar surface area: 248.0
XLogP: -5.3
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 (17Z,20Z,23Z,26Z,29Z)-dotriacontapentaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (17Z,20Z,23Z,26Z,29Z)-dotriacontapentaenoic acid. It is a conjugate acid of a (17Z,20Z,23Z,26Z,29Z)-dotriacontapentaenoyl-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] (17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenethioate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCC(=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][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/C53H88N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-44(62)81-37-36-55-43(61)34-35-56-51(65)48(64)53(2,3)39-74-80(71,72)77-79(69,70)73-38-42-47(76-78(66,67)68)46(63)52(75-42)60-41-59-45-49(54)57-40-58-50(45)60/h5-6,8-9,11-12,14-15,17-18,40-42,46-48,52,63-64H,4,7,10,13,16,19-39H2,1-3H3,(H,55,61)(H,56,65)(H,69,70)(H,71,72)(H2,54,57,58)(H2,66,67,68)/b6-5-,9-8-,12-11-,15-14-,18-17-/t42-,46-,47-,48+,52-/m1/s1
Topological polar surface area: 389.0
XLogP: 6.7
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 (2E,4E)-tetradecadienoic acid. It is a long-chain fatty acyl-CoA, an unsaturated fatty acyl-CoA and a trans,trans-2,4-dienoyl-CoA. It is a conjugate acid of a (2E,4E)-tetradecadienoyl-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] (2E,4E)-tetradeca-2,4-dienethioate
SMILES: CCCCCCCCC/C=C/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][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/C35H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h12-15,22-24,28-30,34,45-46H,4-11,16-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/b13-12+,15-14+/t24-,28-,29-,30+,34-/m1/s1
Topological polar surface area: 389.0
XLogP: 0.0
The molecule is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#3-CoA; major species at pH 7.3. It is a conjugate base of an oscr#3-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[(E)-9-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxynon-2-enoyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate
SMILES: C[C@@H]1O[C@@H](OCCCCCC/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]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)([O-])[O-])[C@H](O)C[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][#Branch1][S][O][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][C@H1][Branch1][C][O][C][C@H1][Ring2][=Branch1][C][O]
InChI: InChI=1S/C36H60N7O21P3S/c1-21-22(44)16-23(45)35(61-21)58-14-9-7-5-4-6-8-10-26(47)68-15-13-38-25(46)11-12-39-33(50)30(49)36(2,3)18-60-67(56,57)64-66(54,55)59-17-24-29(63-65(51,52)53)28(48)34(62-24)43-20-42-27-31(37)40-19-41-32(27)43/h8,10,19-24,28-30,34-35,44-45,48-49H,4-7,9,11-18H2,1-3H3,(H,38,46)(H,39,50)(H,54,55)(H,56,57)(H2,37,40,41)(H2,51,52,53)/p-4/b10-8+/t21-,22+,23+,24+,28+,29+,30-,34+,35+/m0/s1
Topological polar surface area: 459.0
XLogP: -4.3
The molecule is the L-enantiomer of phenylalanine. It has a role as a nutraceutical, a micronutrient, an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite, a plant metabolite, an algal metabolite, a mouse metabolite, a human xenobiotic metabolite and an EC 3.1.3.1 (alkaline phosphatase) inhibitor. It is an erythrose 4-phosphate/phosphoenolpyruvate family amino acid, a proteinogenic amino acid, a phenylalanine and a L-alpha-amino acid. It is a conjugate base of a L-phenylalaninium. It is a conjugate acid of a L-phenylalaninate. It is an enantiomer of a D-phenylalanine. It is a tautomer of a L-phenylalanine zwitterion.
IUPAC name: (2S)-2-amino-3-phenylpropanoic acid
SMILES: N[C@@H](Cc1ccccc1)C(=O)O
SELFIES: [N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
Topological polar surface area: 63.3
XLogP: -1.5
The molecule is the inorganic chloride salt of caesium; each caesium ion is coordinated by eight chlorine ions. It has a role as a phase-transfer catalyst and a vasoconstrictor agent. It is an inorganic chloride and a caesium molecular entity.
IUPAC name: cesium;chloride
SMILES: [Cl-].[Cs+]
SELFIES: [Cl-1].[Cs+1]
InChI: InChI=1S/ClH.Cs/h1H;/q;+1/p-1
Topological polar surface area: 0.0