introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a branched amino tetrasaccharide comprising N-acetyl-beta-D-glucosamine at the reducing end with a N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl moiety attached at the 4-position. It has a role as an epitope.
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-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-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]2O[C@@H](C)[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][Branch1][P][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][O][C@@H1][Branch1][C][C][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][Ring2][=N][O]
InChI: InChI=1S/C28H48N2O20/c1-7-15(36)20(41)21(42)27(44-7)50-24-23(49-26-14(30-9(3)35)18(39)16(37)10(4-31)46-26)17(38)11(5-32)47-28(24)48-22-12(6-33)45-25(43)13(19(22)40)29-8(2)34/h7,10-28,31-33,36-43H,4-6H2,1-3H3,(H,29,34)(H,30,35)/t7-,10+,11+,12+,13+,14+,15+,16-,17-,18+,19+,20+,21-,22+,23-,24+,25+,26+,27-,28-/m0/s1
Topological polar surface area: 345.0
XLogP: -7.4
The molecule is a 3-oxo-fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (11Z,14Z,17Z,20Z)-3-oxohexacosatetraenoyl-CoA; major species at pH 7.3. It is a 3-oxo-fatty acyl-CoA(4-) and a very long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of an (11Z,14Z,17Z,20Z)-3-oxohexacosatetraenoyl-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-[(11Z,14Z,17Z,20Z)-3-oxohexacosa-11,14,17,20-tetraenoyl]sulfanylethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCC(=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][=Branch1][C][=O][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O-1][C][C][N][=C][Branch1][C][O-1][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C47H76N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h8-9,11-12,14-15,17-18,33-34,36,40-42,46,58-59H,4-7,10,13,16,19-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/p-4/b9-8-,12-11-,15-14-,18-17-/t36-,40-,41-,42+,46-/m1/s1
Topological polar surface area: 417.0
XLogP: 2.6
The molecule is a citrate(2-) that is the dianion obtained by the deprotonation of the terminal carboxy groups of citric acid. It is a conjugate base of a 3,4-dicarboxy-3-hydroxybutanoate. It is a tautomer of a 2-(carboxymethyl)-2-hydroxysuccinate.
IUPAC name: 3-carboxy-3-hydroxypentanedioate
SMILES: O=C([O-])CC(O)(CC(=O)[O-])C(=O)O
SELFIES: [O][=C][Branch1][C][O-1][C][C][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-2
Topological polar surface area: 138.0
XLogP: -0.4
The molecule is zwitterionic form of gamma-aminobutyric acid having an anionic carboxy group and a protonated amino group. It is a tautomer of a gamma-aminobutyric acid.
IUPAC name: 4-azaniumylbutanoate
SMILES: NCCCC(=O)O
SELFIES: [N][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)
Topological polar surface area: 67.8
XLogP: -2.5
The molecule is a monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of methyl 4-anilino-1-(2-phenylethyl)piperidine-4-carboxylate with propanoic acid. It has a role as a mu-opioid receptor agonist, an opioid analgesic and a tranquilizing drug. It is a member of piperidines, a methyl ester, a tertiary amino compound and a tertiary carboxamide.
IUPAC name: methyl 1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate
SMILES: CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCc2ccccc2)CC1
SELFIES: [C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][C]
InChI: InChI=1S/C24H30N2O3/c1-3-22(27)26(21-12-8-5-9-13-21)24(23(28)29-2)15-18-25(19-16-24)17-14-20-10-6-4-7-11-20/h4-13H,3,14-19H2,1-2H3
Topological polar surface area: 49.8
XLogP: 3.8
The molecule is a triterpenoid that consists of hop-17(21)-ene carrying an additional methyl substituent at the 2beta-position. It derives from a hop-17(21)-ene.
IUPAC name: (5aR,5bR,7aS,10R,11aS,11bR,13aS,13bR)-5a,5b,8,8,10,11a,13b-heptamethyl-3-propan-2-yl-1,2,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysene
SMILES: CC(C)C1=C2CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C[C@H](C)CC(C)(C)[C@@H]5CC[C@]43C)[C@@]2(C)CC1
SELFIES: [C][C][Branch1][C][C][C][=C][C][C][C@][Branch1][C][C][C@H1][Branch2][Ring1][P][C][C][C@@H1][C@@][Branch1][C][C][C][C@H1][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch2][C][C][C@][Ring1][=C][Ring2][Ring1][Ring1][C][C@@][Ring2][Ring1][Branch2][Branch1][C][C][C][C][Ring2][Ring1][N]
InChI: InChI=1S/C31H52/c1-20(2)22-12-15-28(6)23(22)13-16-30(8)25(28)10-11-26-29(7)19-21(3)18-27(4,5)24(29)14-17-31(26,30)9/h20-21,24-26H,10-19H2,1-9H3/t21-,24+,25-,26-,28+,29+,30-,31-/m1/s1
Topological polar surface area: 0.0
XLogP: 10.3
The molecule is a flavonoid oxoanion obtained by deprotonation of the 7-hydroxy group of daidzein. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as an antineoplastic agent, a phytoestrogen, a plant metabolite and an EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor. It is a conjugate base of a daidzein.
IUPAC name: 4-(7-hydroxy-4-oxochromen-3-yl)phenolate
SMILES: O=c1c(-c2ccc([O-])cc2)coc2cc(O)ccc12
SELFIES: [O][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][O-1][C][=C][Ring1][#Branch1][=C][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring2][Ring1][C][Ring1][#Branch1]
InChI: InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H/p-1
Topological polar surface area: 69.6
XLogP: 3.1
The molecule is an organic cation obtained by protonation of the piperidine nitrogen of flecainide. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a flecainide.
IUPAC name: N-(piperidin-1-ium-2-ylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide
SMILES: OC(=NCC1CCCC[NH2+]1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F
SELFIES: [O][C][=Branch1][O][=N][C][C][C][C][C][C][NH2+1][Ring1][=Branch1][C][=C][C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][N][O][C][C][Branch1][C][F][Branch1][C][F][F]
InChI: InChI=1S/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26)/p+1
Topological polar surface area: 64.2
XLogP: 3.8
The molecule is an aminoglycan consisting of beta-(1->4)-linked D-glucosamine residues. It has a role as a plant activator and a Saccharomyces cerevisiae metabolite. It is an aminoglycan and an exopolysaccharide. It is a conjugate base of a cationic chitosan.
IUPAC name: (2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol
SMILES: N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
SELFIES: [N][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring1][#Branch2][O]
InChI: InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6-/m1/s1
Topological polar surface area: 116.0
XLogP: -2.8
The molecule is a diterpene lactone isolated from the whole plants of Ajuga ciliata and has been shown to exhibit neuroprotective activity. It has a role as a plant metabolite and a neuroprotective agent. It is a diterpene lactone, an acetate ester, a butenolide, a carbobicyclic compound, an organochlorine compound and a tertiary alcohol.
IUPAC name: [(1S)-2-[(1S,2R,4S,4aR,5R,8R,8aR)-4,8-diacetyloxy-4a-(acetyloxymethyl)-5-(chloromethyl)-5-hydroxy-1,2-dimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-1-(5-oxo-2H-furan-3-yl)ethyl] (2S)-2-methylbutanoate
SMILES: CC[C@H](C)C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]1[C@H](OC(C)=O)CC[C@]2(O)CCl)C1=CC(=O)OC1
SELFIES: [C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][O][C@@H1][Branch2][Branch1][Ring2][C][C@@][Branch1][C][C][C@H1][Branch1][C][C][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@][Branch1][Branch2][C][O][C][Branch1][C][C][=O][C@@H1][Ring1][P][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][C][C@][Ring1][#C][Branch1][C][O][C][Cl][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1]
InChI: InChI=1S/C31H45ClO11/c1-8-17(2)28(37)43-24(22-12-26(36)39-14-22)13-29(7)18(3)11-25(42-21(6)35)31(16-40-19(4)33)27(29)23(41-20(5)34)9-10-30(31,38)15-32/h12,17-18,23-25,27,38H,8-11,13-16H2,1-7H3/t17-,18+,23+,24-,25-,27+,29-,30-,31+/m0/s1
Topological polar surface area: 152.0
XLogP: 3.3
The molecule is an O-acyl carbohydrate obtained by formal condensation of the carboxy group of indole-3-carboxylic acid with the anomeric hydroxy group of D-glucose. It has a role as a metabolite. It is an indolyl carbohydrate, an O-acyl carbohydrate and a D-glucoside. It derives from an indole-3-carboxylic acid.
IUPAC name: [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1H-indole-3-carboxylate
SMILES: O=C(OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1c[nH]c2ccccc12
SELFIES: [O][=C][Branch2][Ring1][Branch1][O][C][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]
InChI: InChI=1S/C15H17NO7/c17-6-10-11(18)12(19)13(20)15(22-10)23-14(21)8-5-16-9-4-2-1-3-7(8)9/h1-5,10-13,15-20H,6H2/t10-,11-,12+,13-,15?/m1/s1
Topological polar surface area: 132.0
XLogP: 0.4
The molecule is an organic cation that is the conjugate acid of CGP 78608, arising from protonation of the secondary amino function. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a CGP 78608 hydrochloride.
IUPAC name: (7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl-[(1S)-1-phosphonoethyl]azanium
SMILES: C[C@@H]([NH2+]Cc1cc(Br)cc2[nH]c(=O)c(=O)[nH]c12)P(=O)(O)O
SELFIES: [C][C@@H1][Branch2][Ring1][#Branch2][NH2+1][C][C][=C][C][Branch1][C][Br][=C][C][NH1][C][=Branch1][C][=O][C][=Branch1][C][=O][NH1][C][Ring1][=N][=Ring1][Branch2][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C11H13BrN3O5P/c1-5(21(18,19)20)13-4-6-2-7(12)3-8-9(6)15-11(17)10(16)14-8/h2-3,5,13H,4H2,1H3,(H,14,16)(H,15,17)(H2,18,19,20)/p+1/t5-/m0/s1
Topological polar surface area: 132.0
XLogP: -3.1
The molecule is a monobactam obtained by formal condensation of the carboxy group of (2R)-amino(4-hydroxyphenyl)acetic acid with the amino group of (2R)-[(3S)-3-amino-2-oxoazetidin-1-yl](4-hydroxyphenyl)acetic acid It has a role as a bacterial metabolite. It is a monobactam, a polyphenol, an oxo monocarboxylic acid and a secondary amino compound. It is a tautomer of a nocardicin G zwitterion.
IUPAC name: (2R)-2-[(3S)-3-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-2-oxoazetidin-1-yl]-2-(4-hydroxyphenyl)acetic acid
SMILES: N[C@@H](C(O)=N[C@H]1CN([C@@H](C(=O)O)c2ccc(O)cc2)C1=O)c1ccc(O)cc1
SELFIES: [N][C@@H1][Branch2][Ring2][Ring1][C][Branch1][C][O][=N][C@H1][C][N][Branch2][Ring1][Ring2][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Ring1][#C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C19H19N3O6/c20-15(10-1-5-12(23)6-2-10)17(25)21-14-9-22(18(14)26)16(19(27)28)11-3-7-13(24)8-4-11/h1-8,14-16,23-24H,9,20H2,(H,21,25)(H,27,28)/t14-,15+,16+/m0/s1
Topological polar surface area: 153.0
XLogP: -2.0
The molecule is a N-acylsphingosine in which the ceramide N-acyl group is specified as hexadecanoyl (palmitoyl). It has a role as a Mycoplasma genitalium metabolite and a human blood serum metabolite. It is a N-acylsphingosine, a Cer(d34:1) and a N-palmitoyl-sphingoid base. It derives from a hexadecanoic acid.
IUPAC name: N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]hexadecanamide
SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)N=C(O)CCCCCCCCCCCCCCC
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]
InChI: InChI=1S/C34H67NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,32-33,36-37H,3-26,28,30-31H2,1-2H3,(H,35,38)/b29-27+/t32-,33+/m0/s1
Topological polar surface area: 69.6
XLogP: 12.9
The molecule is dianion of tetrachlorohydroquinone arising from deprotonation of both phenol groups; major species at pH 7.3. It is a conjugate base of a tetrachlorohydroquinone.
IUPAC name: 2,3,5,6-tetrachlorobenzene-1,4-diolate
SMILES: [O-]c1c(Cl)c(Cl)c([O-])c(Cl)c1Cl
SELFIES: [O-1][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Branch1][C][O-1][C][Branch1][C][Cl][=C][Ring1][#Branch2][Cl]
InChI: InChI=1S/C6H2Cl4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11/h11-12H/p-2
Topological polar surface area: 46.1
XLogP: 5.0
The molecule is a member of the class of chalcones that is trans-chalcone substituted by a methyl group at position 3', hydroxy groups at positions 2' and 4' and a methoxy group at position 6'. Isolated from the buds of Cleistocalyx operculatus, it has been shown to exhibit inhibitory effects on the viral neuraminidases from two influenza viral strains, H1N1 and H9N2. It has a role as a plant metabolite and an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor. It is a member of chalcones, a monomethoxybenzene and a member of resorcinols. It derives from a trans-chalcone.
IUPAC name: (E)-1-(2,4-dihydroxy-6-methoxy-3-methylphenyl)-3-phenylprop-2-en-1-one
SMILES: COc1cc(O)c(C)c(O)c1C(=O)/C=C/c1ccccc1
SELFIES: [C][O][C][=C][C][Branch1][C][O][=C][Branch1][C][C][C][Branch1][C][O][=C][Ring1][=Branch2][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C17H16O4/c1-11-14(19)10-15(21-2)16(17(11)20)13(18)9-8-12-6-4-3-5-7-12/h3-10,19-20H,1-2H3/b9-8+
Topological polar surface area: 66.8
XLogP: 3.9
The molecule is a trisaccharide derivative in which a trisaccharide consisting of alpha-D-galactose, beta-D-galactose and beta-D-glucose residues linked sequentially (1->3) and (1->4), with the glucosyl residue at the reducing end being linked glycosidically to the terminal amide nitrogen of 19-maleimido-17-oxo-4,7,10,13-tetraoxa-16-azanonadecan-1-amide. It is a trisaccharide derivative and a member of maleimides.
IUPAC name: N-[2-[2-[2-[2-[3-[[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
SMILES: O=C1C=CC(=O)N1CCC(O)=NCCOCCOCCOCCOCCC(O)=N[C@@H]1O[C@H](CO)[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]3O)[C@H]2O)[C@H](O)[C@H]1O
SELFIES: [O][=C][C][=C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][C][Branch1][C][O][=N][C][C][O][C][C][O][C][C][O][C][C][O][C][C][C][Branch1][C][O][=N][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring2][#Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][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][Branch1][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][S][O]
InChI: InChI=1S/C36H59N3O23/c40-15-18-25(47)27(49)30(52)35(59-18)62-33-26(48)19(16-41)60-36(31(33)53)61-32-20(17-42)58-34(29(51)28(32)50)38-22(44)4-7-54-9-11-56-13-14-57-12-10-55-8-5-37-21(43)3-6-39-23(45)1-2-24(39)46/h1-2,18-20,25-36,40-42,47-53H,3-17H2,(H,37,43)(H,38,44)/t18-,19-,20-,25+,26+,27+,28-,29-,30-,31-,32-,33+,34-,35-,36+/m1/s1
Topological polar surface area: 381.0
XLogP: -8.5
The molecule is a phosphatidylcholine 24:0 where the acyl groups at position 1 and 2 are palmitoyl and capryloyl respectively. It is a phosphatidylcholine 24:0 and an octanoate ester. It derives from a hexadecanoic acid.
IUPAC name: [(2R)-3-hexadecanoyloxy-2-octanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC
SELFIES: [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][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]
InChI: InChI=1S/C32H64NO8P/c1-6-8-10-12-13-14-15-16-17-18-19-21-22-24-31(34)38-28-30(41-32(35)25-23-20-11-9-7-2)29-40-42(36,37)39-27-26-33(3,4)5/h30H,6-29H2,1-5H3/t30-/m1/s1
Topological polar surface area: 111.0
XLogP: 9.1
The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 1-(2-chlorophenyl)isoquinoline-3-carboxylic acid with the amino group of sec-butylmethylamine It has a role as an antineoplastic agent. It is a member of isoquinolines, a monocarboxylic acid amide, an aromatic amide and a member of monochlorobenzenes.
IUPAC name: N-butan-2-yl-1-(2-chlorophenyl)-N-methylisoquinoline-3-carboxamide
SMILES: CCC(C)N(C)C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1
SELFIES: [C][C][C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][Ring1][P]
InChI: InChI=1S/C21H21ClN2O/c1-4-14(2)24(3)21(25)19-13-15-9-5-6-10-16(15)20(23-19)17-11-7-8-12-18(17)22/h5-14H,4H2,1-3H3
Topological polar surface area: 33.2
XLogP: 5.5
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 (23Z,26Z,29Z,32Z)-3-oxooctatriacontatetraenoic 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 (23Z,26Z,29Z,32Z)-3-oxooctatriacontatetraenoyl-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] (23Z,26Z,29Z,32Z)-3-oxooctatriaconta-23,26,29,32-tetraenethioate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCC(=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][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/C59H100N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-47(67)42-50(69)88-41-40-61-49(68)38-39-62-57(72)54(71)59(2,3)44-81-87(78,79)84-86(76,77)80-43-48-53(83-85(73,74)75)52(70)58(82-48)66-46-65-51-55(60)63-45-64-56(51)66/h8-9,11-12,14-15,17-18,45-46,48,52-54,58,70-71H,4-7,10,13,16,19-44H2,1-3H3,(H,61,68)(H,62,72)(H,76,77)(H,78,79)(H2,60,63,64)(H2,73,74,75)/b9-8-,12-11-,15-14-,18-17-/t48-,52-,53-,54+,58-/m1/s1
Topological polar surface area: 406.0
XLogP: 9.4
The molecule is a 2-monolysocardiolipin in which all three phosphatidyl acyl groups are specified as linoleoyl. It derives from a linoleic acid. It is a conjugate acid of a trilinoleoyl 2-monolysocardiolipin(2-).
IUPAC name: [(2R)-3-[[3-[[(2R)-2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)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][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][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][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/C63H112O16P2/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-61(66)73-52-58(64)53-75-80(69,70)76-54-59(65)55-77-81(71,72)78-57-60(79-63(68)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)56-74-62(67)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16-21,25-30,58-60,64-65H,4-15,22-24,31-57H2,1-3H3,(H,69,70)(H,71,72)/b19-16-,20-17-,21-18-,28-25-,29-26-,30-27-/t58-,59?,60-/m1/s1
Topological polar surface area: 231.0
XLogP: 16.6
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 (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is a member of n-3 PUFA and a product of alpha-linolenic acid metabolism It is an unsaturated fatty acyl-CoA and a long-chain fatty acyl-CoA. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is a conjugate acid of a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl-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] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenethioate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=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][=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/C43H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h5-6,8-9,11-12,14-15,17-18,30-32,36-38,42,53-54H,4,7,10,13,16,19-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/b6-5-,9-8-,12-11-,15-14-,18-17-/t32-,36-,37-,38+,42-/m1/s1
Topological polar surface area: 389.0
XLogP: 1.3