introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an acyl-CoA oxoanion resulting from the removal of all four protons from the phosphate groups of 3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1,5-dioxo-octahydroinden-4-yl]propanoyl-CoA; major species at pH 7.3. It is a conjugate base of a 3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1,5-dioxo-octahydroinden-4-yl]propanoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-2-[[[[(3R)-4-[[3-[2-[3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]propanoylsulfanyl]ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] phosphate
SMILES: CC(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-])[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC[C@@H]1[C@H](O)CC[C@]2(C)C(=O)CC[C@@H]12
SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][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][Branch1][C][O-1][=N][C][C][C][Branch1][C][O-1][=N][C][C][S][C][=Branch1][C][=O][C][C][C@@H1][C@H1][Branch1][C][O][C][C][C@][Branch1][C][C][C][=Branch1][C][=O][C][C][C@@H1][Ring1][N][Ring1][#Branch1]
InChI: InChI=1S/C34H54N7O19P3S/c1-33(2,28(47)31(48)37-11-9-23(44)36-12-13-64-24(45)7-4-18-19-5-6-22(43)34(19,3)10-8-20(18)42)15-57-63(54,55)60-62(52,53)56-14-21-27(59-61(49,50)51)26(46)32(58-21)41-17-40-25-29(35)38-16-39-30(25)41/h16-21,26-28,32,42,46-47H,4-15H2,1-3H3,(H,36,44)(H,37,48)(H,52,53)(H,54,55)(H2,35,38,39)(H2,49,50,51)/p-4/t18-,19-,20+,21+,26+,27+,28-,32+,34-/m0/s1
Topological polar surface area: 438.0
XLogP: -5.1
The molecule is a macrocycle isolated from a marine sediment-derived actinomycete, Streptomyces sp. A stereoisomer of marineosin A, it exhibits cytotoxicity against colon tumour cell lines. It has a role as a metabolite and an antineoplastic agent. It is an azaspiro compound, an ether, a macrocycle, an oxaspiro compound and a member of pyrroles.
IUPAC name: (2S,2'S,3S,5'S,7'S)-3-methoxy-5'-methyl-5-(1H-pyrrol-2-yl)spiro[3,4-dihydropyrrole-2,3'-4-oxa-18-azatricyclo[13.2.1.02,7]octadeca-1(17),15-diene]
SMILES: CO[C@H]1CC(c2ccc[nH]2)=N[C@@]12O[C@@H](C)C[C@@H]1CCCCCCCc3ccc([nH]3)[C@H]12
SELFIES: [C][O][C@H1][C][C][Branch1][Branch2][C][=C][C][=C][NH1][Ring1][Branch1][=N][C@@][Ring1][#Branch2][O][C@@H1][Branch1][C][C][C][C@@H1][C][C][C][C][C][C][C][C][=C][C][=C][Branch1][Ring2][NH1][Ring1][Branch1][C@H1][Ring1][=C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C25H35N3O2/c1-17-15-18-9-6-4-3-5-7-10-19-12-13-21(27-19)24(18)25(30-17)23(29-2)16-22(28-25)20-11-8-14-26-20/h8,11-14,17-18,23-24,26-27H,3-7,9-10,15-16H2,1-2H3/t17-,18-,23-,24-,25+/m0/s1
Topological polar surface area: 62.4
XLogP: 4.7
The molecule is the L-enantiomer of selenomethionine. It is an enantiomer of a D-selenomethionine. It is a tautomer of a L-selenomethionine zwitterion.
IUPAC name: (2S)-2-amino-4-methylselanylbutanoic acid
SMILES: C[Se]CC[C@H](N)C(=O)O
SELFIES: [C][Se][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
Topological polar surface area: 63.3
The molecule is a tricarboxylic acid that consists of 1,4,7,10-tetraazacyclododecane bearing three carboxymethyl substituents at positions 1, 4 and 7 as well as a 2-hydroxypropyl group at position 10. It is a conjugate acid of a HP-DO3A(3-). It derives from a hydride of a 1,4,7,10-tetraazacyclododecane.
IUPAC name: 2-[4,7-bis(carboxymethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILES: CC(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
SELFIES: [C][C][Branch1][C][O][C][N][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][Ring2][Ring1][Branch2]
InChI: InChI=1S/C17H32N4O7/c1-14(22)10-18-2-4-19(11-15(23)24)6-8-21(13-17(27)28)9-7-20(5-3-18)12-16(25)26/h14,22H,2-13H2,1H3,(H,23,24)(H,25,26)(H,27,28)
Topological polar surface area: 145.0
XLogP: -8.2
The molecule is a hydroxyisoflavanone that is 2,3-dihydro-2'H,4H-3,8'-bichromen-4-one substituted by hydroxy groups at positions 5' and 7 and geminal methyl groups at position 2'. Isolated from the roots of Erythrina lysistemon, it exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is a polyphenol and a hydroxyisoflavanone.
IUPAC name: 7-hydroxy-3-(5-hydroxy-2,2-dimethylchromen-8-yl)-2,3-dihydrochromen-4-one
SMILES: CC1(C)C=Cc2c(O)ccc(C3COc4cc(O)ccc4C3=O)c2O1
SELFIES: [C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][O][C][=C][C][Branch2][Ring1][Ring1][C][C][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C][Ring1][O][=O][=C][Ring2][Ring1][Ring1][O][Ring2][Ring1][Branch2]
InChI: InChI=1S/C20H18O5/c1-20(2)8-7-13-16(22)6-5-12(19(13)25-20)15-10-24-17-9-11(21)3-4-14(17)18(15)23/h3-9,15,21-22H,10H2,1-2H3
Topological polar surface area: 76.0
XLogP: 3.3
The molecule is an organic cation resulting from the protonation of pyocyanin. It is a member of phenazines and an organic cation. It is a conjugate acid of a pyocyanine.
IUPAC name: 5-methylphenazin-5-ium-1-ol
SMILES: Cn1c2cccc(=O)c-2[nH+]c2ccccc21
SELFIES: [C][N][C][=C][C][=C][C][=Branch1][C][=O][C][Ring1][#Branch1][=NH1+1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C]
InChI: InChI=1S/C13H10N2O/c1-15-10-6-3-2-5-9(10)14-13-11(15)7-4-8-12(13)16/h2-8H,1H3/p+1
Topological polar surface area: 37.0
XLogP: 2.4
The molecule is a lysophosphatidylinositol 18:1(1-) obtained by deprotonation of the phosphate OH group of 1-oleoyl-sn-glycero-3-phospho-D-myo-inositol; major species at pH 7.3. It is a lysophosphatidylinositol 18:1(1-) and a 1-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-). It is a conjugate base of a 1-oleoyl-sn-glycero-3-phospho-D-myo-inositol.
IUPAC name: [(2R)-2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O
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-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/C27H51O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(29)37-18-20(28)19-38-40(35,36)39-27-25(33)23(31)22(30)24(32)26(27)34/h9-10,20,22-28,30-34H,2-8,11-19H2,1H3,(H,35,36)/p-1/b10-9-/t20-,22?,23-,24+,25-,26-,27?/m1/s1
Topological polar surface area: 206.0
XLogP: 2.4
The molecule is a dioxo monocarboxylic acid anion obtained by the deprotonation of the carboxylic group of globostellatic acid A. It is a conjugate base of a globostellatic acid A.
IUPAC name: (3Z,3aS,5aR,6R,7R,9aR,9bS)-7-acetyloxy-3-[(4E,6E,8E)-10-hydroxy-6,10-dimethyl-3-oxoundeca-4,6,8-trien-2-ylidene]-3a,6,9a-trimethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalene-6-carboxylate
SMILES: CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)/C(=C(\C)C(=O)/C=C/C(C)=C/C=C/C(C)(C)O)C(=O)C[C@@H]23)[C@@]1(C)C(=O)[O-]
SELFIES: [C][C][=Branch1][C][=O][O][C@@H1][C][C][C@@][Branch1][C][C][C@@H1][Branch2][Ring2][S][C][C][C@][Branch1][C][C][/C][=Branch2][Ring1][#Branch2][=C][Branch1][C][\C][C][=Branch1][C][=O][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][C@@H1][Ring2][Ring1][O][Ring2][Ring1][=Branch1][C@@][Ring2][Ring1][#C][Branch1][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C32H44O7/c1-19(10-9-15-29(4,5)38)11-12-22(34)20(2)27-23(35)18-25-30(6)17-14-26(39-21(3)33)32(8,28(36)37)24(30)13-16-31(25,27)7/h9-12,15,24-26,38H,13-14,16-18H2,1-8H3,(H,36,37)/p-1/b12-11+,15-9+,19-10+,27-20+/t24-,25+,26-,30+,31+,32-/m1/s1
Topological polar surface area: 121.0
XLogP: 5.7
The molecule is a branched amino hexasaccharide consisting of a GlcNAc residue at the reducing end with a Man-alpha(1->6)-[Xyl-beta(1->2)]-Man-beta(1->4)-GlcNAc moiety attached via a beta-(1->4)-linkage and a Fuc residue attached via an alpha-(1->3)-linkage. It has a role as a carbohydrate allergen.
IUPAC name: N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R)-5-acetamido-6-hydroxy-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-5-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@H](O[C@H]2[C@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](N=C(C)O)C(O)O[C@@H]2CO)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Ring2][=C][O][C@H1][C@H1][Branch2][Ring1][Ring2][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][#Branch1][N][=C][Branch1][C][C][O][C][Branch1][C][O][O][C@@H1][Ring2][Ring1][=Branch1][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Branch1][=Branch2][O][C@@H1][O][C@H1][Branch2][Ring1][=Branch1][C][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch1][O][C@@H1][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C@@H1][Ring2][Branch1][P][O]
InChI: InChI=1S/C39H66N2O29/c1-9-19(48)24(53)29(58)38(62-9)69-32-18(41-11(3)46)34(59)63-15(6-44)31(32)68-35-17(40-10(2)45)23(52)30(14(5-43)65-35)67-39-33(70-37-27(56)20(49)12(47)7-60-37)26(55)22(51)16(66-39)8-61-36-28(57)25(54)21(50)13(4-42)64-36/h9,12-39,42-44,47-59H,4-8H2,1-3H3,(H,40,45)(H,41,46)/t9-,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-/m0/s1
Topological polar surface area: 483.0
XLogP: -11.6
The molecule is an alpha-amino-acid cation resulting from the protonation of the amino group of selenocysteine. It is a conjugate acid of a selenocysteine.
SMILES: [NH3+]C(C[Se])C(=O)O
SELFIES: [NH3+1][C][Branch1][Ring1][C][Se][C][=Branch1][C][=O][O]
InChI: InChI=1S/C3H6NO2Se/c4-2(1-7)3(5)6/h2H,1,4H2,(H,5,6)/p+1
Topological polar surface area: 64.9
The molecule is a triterpenoid isolated from whole plants of Geum japonicum and has been shown to exhibit inhibitory activity against HIV-1 protease. It has a role as a metabolite and a HIV protease inhibitor. It is a triterpenoid, a secondary alcohol, a methyl ketone and a monocarboxylic acid.
IUPAC name: (1R,4aR,8aS)-6-[[(1R,2S,4aR,6R,7R,8aR)-2-acetyl-6,7-dihydroxy-1,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl]methyl]-1,4a-dimethyl-2,3,4,8a-tetrahydronaphthalene-1-carboxylic acid
SMILES: CC(=O)[C@]1(CC2=C[C@@]3(C)CCC[C@@](C)(C(=O)O)[C@H]3C=C2)CC[C@H]2C(C)(C)[C@@H](O)[C@H](O)C[C@]2(C)[C@H]1C
SELFIES: [C][C][=Branch1][C][=O][C@][Branch2][Ring1][=N][C][C][=C][C@@][Branch1][C][C][C][C][C][C@@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C@H1][Ring1][O][C][=C][Ring1][#C][C][C][C@H1][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][C@][Ring1][#Branch2][Branch1][C][C][C@H1][Ring2][Ring1][#C][C]
InChI: InChI=1S/C30H46O5/c1-18-29(7)17-21(32)24(33)26(3,4)22(29)11-14-30(18,19(2)31)16-20-9-10-23-27(5,15-20)12-8-13-28(23,6)25(34)35/h9-10,15,18,21-24,32-33H,8,11-14,16-17H2,1-7H3,(H,34,35)/t18-,21-,22+,23+,24+,27-,28-,29-,30+/m1/s1
Topological polar surface area: 94.8
XLogP: 5.2
The molecule is a branched amino trisaccharide consisting of two alpha-L-rhamnose residues [linked (1->2); one at the reducing end] with a single N-acetyl beta-D-glucosaminyl residue linked (1->3) to the reducing-end rhamnose.
IUPAC name: N-[(2S,3R,4R,5S,6R)-2-[(2R,3R,4R,5S,6S)-2,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Ring2][=Branch1][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][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][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][=C][O]
InChI: InChI=1S/C20H35NO14/c1-5-10(24)14(28)15(29)20(32-5)35-17-16(11(25)6(2)31-18(17)30)34-19-9(21-7(3)23)13(27)12(26)8(4-22)33-19/h5-6,8-20,22,24-30H,4H2,1-3H3,(H,21,23)/t5-,6-,8+,9+,10-,11-,12+,13+,14+,15+,16+,17+,18+,19-,20-/m0/s1
Topological polar surface area: 237.0
XLogP: -4.8
The molecule is a primary aliphatic amine that is the 3,5-dimethyl derivative of 1-aminoadamantane. A low to moderate affinity uncompetitive (open-channel); NMDA receptor antagonist which binds preferentially to the NMDA receptor-operated cation channels. It has a role as a dopaminergic agent, an antiparkinson drug, a NMDA receptor antagonist, a neuroprotective agent and an antidepressant. It is a member of adamantanes and a primary aliphatic amine. It is a conjugate base of a memantinium(1+). It derives from a hydride of an adamantane.
IUPAC name: 3,5-dimethyladamantan-1-amine
SMILES: CC12CC3CC(C)(C1)CC(N)(C3)C2
SELFIES: [C][C][C][C][C][C][Branch1][C][C][Branch1][Ring2][C][Ring1][#Branch1][C][C][Branch1][C][N][Branch1][Ring2][C][Ring1][=Branch2][C][Ring1][N]
InChI: InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3
Topological polar surface area: 26.0
XLogP: 3.3
The molecule is a tricarboxylic acid trianion obtained by deprotonation of the three carboxy groups of cis-trihomoaconitic acid; major species at pH 7.3. It is a conjugate base of a cis-trihomoaconitic acid.
IUPAC name: (Z)-hex-1-ene-1,2,6-tricarboxylate
SMILES: O=C([O-])/C=C(/CCCCC(=O)[O-])C(=O)[O-]
SELFIES: [O][=C][Branch1][C][O-1][/C][=C][Branch1][#Branch2][/C][C][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C9H12O6/c10-7(11)4-2-1-3-6(9(14)15)5-8(12)13/h5H,1-4H2,(H,10,11)(H,12,13)(H,14,15)/p-3/b6-5-
Topological polar surface area: 120.0
XLogP: 2.2
The molecule is a fatty acid methyl ester obtained from the formal condensation of methanol and nonanoic acid; a colourless liquid with a fruity odour, used in perfumes and flavours, and for medical research. It has a role as an epitope, a fragrance, an antifungal agent, an antinematodal drug and a plant metabolite. It derives from a methanol and a nonanoic acid.
IUPAC name: methyl nonanoate
SMILES: CCCCCCCCC(=O)OC
SELFIES: [C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C]
InChI: InChI=1S/C10H20O2/c1-3-4-5-6-7-8-9-10(11)12-2/h3-9H2,1-2H3
Topological polar surface area: 26.3
XLogP: 4.1
The molecule is a methoxybenzoic acid having a single methoxy group at the 3-position together with acetyl and methyl substituents at the 4- and 5-positions respectively. It derives from a benzoic acid. It is a conjugate acid of a macrophomate.
IUPAC name: 4-acetyl-3-methoxy-5-methylbenzoic acid
SMILES: COc1cc(C(=O)O)cc(C)c1C(C)=O
SELFIES: [C][O][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][Branch1][C][C][=C][Ring1][#Branch2][C][Branch1][C][C][=O]
InChI: InChI=1S/C11H12O4/c1-6-4-8(11(13)14)5-9(15-3)10(6)7(2)12/h4-5H,1-3H3,(H,13,14)
Topological polar surface area: 63.6
XLogP: 1.5
The molecule is an amino tetrasaccharide consisting of 2-acetamido-2-deoxy-beta-D-galactopyranosyl, alpha-D-galactopyranosyl, beta-D-galactopyranosyl, and beta-D-glucopyranose units joined together in sequence by (1->3), (1->4), and (1->4) glycosidic linkages, respectively. It is an amino tetrasaccharide and a galactosamine oligosaccharide.
IUPAC name: N-[(2S,3R,4R,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](O[C@@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)O[C@@H]4CO)O[C@@H]3CO)[C@@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Branch1][#C][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Branch2][Ring2][#Branch2][O][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][O][C@@H1][Ring1][=Branch2][C][O][O][C@@H1][Ring2][Ring1][Ring2][C][O][C@@H1][Ring2][Ring1][S][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring2][O][O]
InChI: InChI=1S/C26H45NO21/c1-6(32)27-11-14(35)12(33)7(2-28)43-24(11)48-22-13(34)8(3-29)44-26(19(22)40)47-21-10(5-31)45-25(18(39)16(21)37)46-20-9(4-30)42-23(41)17(38)15(20)36/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/t7-,8-,9-,10-,11-,12+,13+,14-,15-,16-,17-,18-,19-,20-,21+,22+,23-,24+,25+,26-/m1/s1
Topological polar surface area: 357.0
XLogP: -8.5
The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#26. It derives from an oscr#26. It is a conjugate acid of an oscr#26-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] 15-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxypentadecanethioate
SMILES: C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCC(=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][Branch2][=Branch1][O][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][C@H1][Branch1][C][O][C][C@H1][Ring2][=Branch1][Branch2][O]
InChI: InChI=1S/C42H74N7O21P3S/c1-27-28(50)22-29(51)41(67-27)64-20-15-13-11-9-7-5-4-6-8-10-12-14-16-32(53)74-21-19-44-31(52)17-18-45-39(56)36(55)42(2,3)24-66-73(62,63)70-72(60,61)65-23-30-35(69-71(57,58)59)34(54)40(68-30)49-26-48-33-37(43)46-25-47-38(33)49/h25-30,34-36,40-41,50-51,54-55H,4-24H2,1-3H3,(H,44,52)(H,45,56)(H,60,61)(H,62,63)(H2,43,46,47)(H2,57,58,59)/t27-,28+,29+,30+,34+,35+,36-,40+,41+/m0/s1
Topological polar surface area: 448.0
XLogP: -0.6
The molecule is a dimeric branched amino tetrasaccharide consisting of beta-D-glucuronosyl-(1->3)-N-acetyl-beta-D-glucosamine having a further beta-D-glucuronosyl-(1->3)-N-acetyl-beta-D-glucosaminyl moiety attached at the 6-position of the glucosamine. It is an amino tetrasaccharide and a glucosamine oligosaccharide.
IUPAC name: (2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-2-[[(2R,3R,4R,5S,6R)-3-acetamido-4-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,6-dihydroxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: CC(O)=N[C@@H]1[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2N=C(C)O)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch2][Ring1][Branch2][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][C@H1][Branch1][C][O][C@@H1][Branch2][Branch1][Ring1][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][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][C@H1][Ring2][Ring1][=Branch1][N][=C][Branch1][C][C][O][O][C@H1][Ring2][Ring2][S][O]
InChI: InChI=1S/C28H44N2O23/c1-5(32)29-9-19(50-27-17(40)13(36)15(38)21(52-27)23(42)43)12(35)8(48-25(9)46)4-47-26-10(30-6(2)33)20(11(34)7(3-31)49-26)51-28-18(41)14(37)16(39)22(53-28)24(44)45/h7-22,25-28,31,34-41,46H,3-4H2,1-2H3,(H,29,32)(H,30,33)(H,42,43)(H,44,45)/t7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,17-,18-,19-,20-,21+,22+,25-,26-,27-,28-/m1/s1
Topological polar surface area: 400.0
XLogP: -7.4
The molecule is a dioxolane that is 1,3-dioxolane which is substituted at positions 2, 2, and 4 by 2,4-dichlorophenyl, 1H-1,2,4-triazol-1-ylmethyl, and [4-(4-isopropylpiperazin-1-yl)phenoxy]methyl groups, respectively. It is a N-alkylpiperazine, a N-arylpiperazine, an aromatic ether, a dioxolane, a member of triazoles, a cyclic ketal and a dichlorobenzene.
IUPAC name: 1-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-propan-2-ylpiperazine
SMILES: CC(C)N1CCN(c2ccc(OCC3COC(Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
SELFIES: [C][C][Branch1][C][C][N][C][C][N][Branch2][Ring2][#C][C][=C][C][=C][Branch2][Ring2][Ring1][O][C][C][C][O][C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][O][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][O][C][C][Ring2][Ring1][P]
InChI: InChI=1S/C26H31Cl2N5O3/c1-19(2)31-9-11-32(12-10-31)21-4-6-22(7-5-21)34-14-23-15-35-26(36-23,16-33-18-29-17-30-33)24-8-3-20(27)13-25(24)28/h3-8,13,17-19,23H,9-12,14-16H2,1-2H3
Topological polar surface area: 64.9
XLogP: 4.8
The molecule is a ruthenium coordination entity consisting of ruthenium(II) bound to three 4,4'-diphenyl-2,2'-bipyridine units. It has a role as a fluorochrome.
IUPAC name: 4-phenyl-2-(4-phenylpyridin-2-yl)pyridine;ruthenium(2+)
SMILES: [Ru+2].c1ccc(-c2ccnc(-c3cc(-c4ccccc4)ccn3)c2)cc1.c1ccc(-c2ccnc(-c3cc(-c4ccccc4)ccn3)c2)cc1.c1ccc(-c2ccnc(-c3cc(-c4ccccc4)ccn3)c2)cc1
SELFIES: [Ru+2].[C][=C][C][=C][Branch2][Ring1][#C][C][=C][C][=N][C][Branch2][Ring1][Ring1][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=N][Ring1][N][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2].[C][=C][C][=C][Branch2][Ring1][#C][C][=C][C][=N][C][Branch2][Ring1][Ring1][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=N][Ring1][N][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2].[C][=C][C][=C][Branch2][Ring1][#C][C][=C][C][=N][C][Branch2][Ring1][Ring1][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=N][Ring1][N][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2]
InChI: InChI=1S/3C22H16N2.Ru/c3*1-3-7-17(8-4-1)19-11-13-23-21(15-19)22-16-20(12-14-24-22)18-9-5-2-6-10-18;/h3*1-16H;/q;;;+2
Topological polar surface area: 77.3
The molecule is an amino disaccharide consisting of N-acetyl-D-glucosamine attached to D-ribitol via a beta-(1->4)-linkage; epitope of Staphylococcus aureus. It has a role as an epitope.
IUPAC name: N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3S,4S)-1,3,4,5-tetrahydroxypentan-2-yl]oxyoxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H](O)CO)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch1][P][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring1][O]
InChI: InChI=1S/C13H25NO10/c1-5(18)14-9-12(22)11(21)8(4-17)24-13(9)23-7(3-16)10(20)6(19)2-15/h6-13,15-17,19-22H,2-4H2,1H3,(H,14,18)/t6-,7+,8+,9+,10-,11+,12+,13+/m0/s1
Topological polar surface area: 189.0
XLogP: -4.6
The molecule is phenylacetylglycine hydroxylated at the phenyl C-4 position. It has a role as a mouse metabolite. It is a monocarboxylic acid amide, a monocarboxylic acid and a N-acylglycine. It derives from a phenylacetylglycine.
IUPAC name: 2-[[2-(4-hydroxyphenyl)acetyl]amino]acetic acid
SMILES: O=C(O)CN=C(O)Cc1ccc(O)cc1
SELFIES: [O][=C][Branch1][C][O][C][N][=C][Branch1][C][O][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C10H11NO4/c12-8-3-1-7(2-4-8)5-9(13)11-6-10(14)15/h1-4,12H,5-6H2,(H,11,13)(H,14,15)
Topological polar surface area: 86.6
XLogP: 0.4