introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a primary aliphatic ammonium ion which is obtained from streptothricin D by protonation of the guanidino and amino groups. It is a guanidinium ion and a primary aliphatic ammonium ion. It is a conjugate acid of a streptothricin D.
IUPAC name: [(3S)-1-[[(2R,3R,4S,5R,6R)-2-[[(3aS,7R,7aS)-7-hydroxy-4-oxo-1,3a,5,6,7,7a-hexahydroimidazo[4,5-c]pyridin-3-ium-2-yl]amino]-5-carbamoyloxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-[[(3S)-3-azaniumyl-6-[[(3S)-3,6-bis(azaniumyl)hexanoyl]amino]hexanoyl]amino]-1-oxohexan-3-yl]azanium
SMILES: [NH2+]=C(O)O[C@@H]1[C@@H](O)[C@@H](N=C(O)C[C@@H]([NH3+])CCCN=C(O)C[C@@H]([NH3+])CCCN=C(O)C[C@@H]([NH3+])CCC[NH3+])[C@H](NC2=N[C@@H]3[C@H](O)CN=C(O)[C@H]3N2)O[C@@H]1CO
SELFIES: [NH2+1][=C][Branch1][C][O][O][C@@H1][C@@H1][Branch1][C][O][C@@H1][Branch2][Ring2][=Branch2][N][=C][Branch1][C][O][C][C@@H1][Branch1][C][NH3+1][C][C][C][N][=C][Branch1][C][O][C][C@@H1][Branch1][C][NH3+1][C][C][C][N][=C][Branch1][C][O][C][C@@H1][Branch1][C][NH3+1][C][C][C][NH3+1][C@H1][Branch2][Ring1][Branch1][N][C][=N][C@@H1][C@H1][Branch1][C][O][C][N][=C][Branch1][C][O][C@H1][Ring1][Branch2][N][Ring1][O][O][C@@H1][Ring2][Ring2][#C][C][O]
InChI: InChI=1S/C31H58N12O10/c32-7-1-4-15(33)10-20(46)37-8-2-5-16(34)11-21(47)38-9-3-6-17(35)12-22(48)40-25-26(49)27(53-30(36)51)19(14-44)52-29(25)43-31-41-23-18(45)13-39-28(50)24(23)42-31/h15-19,23-27,29,44-45,49H,1-14,32-35H2,(H2,36,51)(H,37,46)(H,38,47)(H,39,50)(H,40,48)(H2,41,42,43)/p+5/t15-,16-,17-,18+,19+,23+,24-,25+,26-,27-,29+/m0/s1
Topological polar surface area: 387.0
XLogP: -7.3
The molecule is a hexitol that is hexane-1,2,3,4,5,6-hexol having (2R,3R,4S,5R) configuration; the D-enantiomer of altritol. It has a role as an algal metabolite and a marine metabolite.
IUPAC name: (2R,3S,4R,5R)-hexane-1,2,3,4,5,6-hexol
SMILES: OC[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO
SELFIES: [O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6+/m1/s1
Topological polar surface area: 121.0
XLogP: -3.1
The molecule is a neolignan isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a neolignan, a member of phenols, a primary alcohol, a dimethoxybenzene and a furofuran.
IUPAC name: (1S,2S)-2-[4-[(3R,3aS,6R,6aS)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-1-(3-hydroxy-2-methoxyphenyl)propane-1,3-diol
SMILES: COc1cc([C@@H]2OC[C@@H]3[C@H]2CO[C@H]3c2cc(OC)c(O[C@@H](CO)[C@@H](O)c3cccc(O)c3OC)c(OC)c2)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][Branch1][Branch2][C@@H1][O][C][C@@H1][C@H1][Ring1][Branch1][C][O][C@H1][Ring1][Branch1][C][=C][C][Branch1][Ring1][O][C][=C][Branch2][Ring1][Branch2][O][C@@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O][C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch2][=C][C][=C][Ring2][Ring2][#Branch1][O]
InChI: InChI=1S/C31H36O11/c1-36-23-10-16(8-9-21(23)33)28-19-14-41-29(20(19)15-40-28)17-11-24(37-2)31(25(12-17)38-3)42-26(13-32)27(35)18-6-5-7-22(34)30(18)39-4/h5-12,19-20,26-29,32-35H,13-15H2,1-4H3/t19-,20-,26+,27+,28+,29+/m1/s1
Topological polar surface area: 146.0
XLogP: 2.4
The molecule is a Delta(11)-acyl-CoA having cis-tetradec-11-enoyl as the S-acyl group. It is a Delta(11)-fatty acyl-CoA, a monounsaturated fatty acyl-CoA and a tetradecenoyl-CoA. It derives from a coenzyme A and a cis-11-tetradecenoic acid. It is a conjugate acid of a cis-tetradec-11-enoyl-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] (Z)-tetradec-11-enethioate
SMILES: CC/C=C\CCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O
SELFIES: [C][C][/C][=C][\C][C][C][C][C][C][C][C][C][C][=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/C35H60N7O17P3S/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/h5-6,22-24,28-30,34,45-46H,4,7-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/b6-5-/t24-,28-,29-,30+,34-/m1/s1
Topological polar surface area: 389.0
XLogP: -0.3
The molecule is a member of the class of isoquinolines that is the sulfonamide formed by the formal condensation of the sulfo group of 4-methylisoquinoline-5-sulfonic acid with the 1-amino group of (S)-2-methyl-1,4-diazepane. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a member of isoquinolines and a N-sulfonyldiazepane. It is a conjugate base of a (S)-2-methyl-1-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepane(2+).
IUPAC name: 4-methyl-5-[[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline
SMILES: Cc1cncc2cccc(S(=O)(=O)N3CCCNC[C@@H]3C)c12
SELFIES: [C][C][=C][N][=C][C][=C][C][=C][C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][N][C][C@@H1][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1][Ring1][P]
InChI: InChI=1S/C16H21N3O2S/c1-12-9-18-11-14-5-3-6-15(16(12)14)22(20,21)19-8-4-7-17-10-13(19)2/h3,5-6,9,11,13,17H,4,7-8,10H2,1-2H3/t13-/m0/s1
Topological polar surface area: 70.7
XLogP: 1.7
The molecule is a pseudoguaianolide with anti-inflammatory activity isolated from the aerial parts of Inula hupehensis. It has a role as an anti-inflammatory agent and a plant metabolite. It is an ether, a gamma-lactone, a cyclic ketone, an organic heterotricyclic compound, a pseudoguaianolide and a secondary alcohol.
IUPAC name: (3aS,5R,5aS,6R,8aR,9S,9aS)-6-ethoxy-9-hydroxy-5,8a-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dione
SMILES: C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3[C@H](OCC)CC(=O)[C@@]3(C)[C@@H](O)[C@H]12
SELFIES: [C][=C][C][=Branch1][C][=O][O][C@H1][C][C@@H1][Branch1][C][C][C@@H1][C@H1][Branch1][Ring2][O][C][C][C][C][=Branch1][C][=O][C@@][Ring1][=Branch2][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][Ring1][P]
InChI: InChI=1S/C17H24O5/c1-5-21-11-7-12(18)17(4)14(11)8(2)6-10-13(15(17)19)9(3)16(20)22-10/h8,10-11,13-15,19H,3,5-7H2,1-2,4H3/t8-,10+,11-,13-,14-,15+,17-/m1/s1
Topological polar surface area: 72.8
XLogP: 1.1
The molecule is a pyrimidinemonocarboxylic acid that results from the base-catalysed cyclisation of N(alpha)-carbethoxyasparagine. It is a secondary amide, a monocarboxylic acid, a pyrimidinemonocarboxylic acid and a N-acylurea. It derives from an orotic acid. It is a conjugate acid of a dihydroorotate.
IUPAC name: 2,6-dioxo-1,3-diazinane-4-carboxylic acid
SMILES: O=C(O)C1CC(O)=NC(O)=N1
SELFIES: [O][=C][Branch1][C][O][C][C][C][Branch1][C][O][=N][C][Branch1][C][O][=N][Ring1][Branch2]
InChI: InChI=1S/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)
Topological polar surface area: 95.5
XLogP: -1.5
The molecule is a branched amino octasaccharide comprising a linear pentasaccharide chain of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl and D-glucose residues linked sequentially (2->6), (1->4), (1->6) and (1->4), to the galactose residue nearer to the reducing end is also linked (1->3) a linear alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl trisaccharide unit. It is an amino octasaccharide and a glucosamine oligosaccharide.
IUPAC name: (2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-[[(2R,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILES: CC(O)=N[C@H]1[C@H](OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)[C@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3N=C(C)O)[C@H]2O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@]3(C(=O)O)C[C@H](O)[C@@H](N=C(C)O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Branch2][#Branch2][O][C][C@H1][O][C@@H1][Branch2][Ring1][Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][Branch1][C][O][O][C@@H1][Ring1][=Branch2][C][O][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][Ring2][#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][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][C@H1][Ring2][Ring1][#C][N][=C][Branch1][C][C][O][C@H1][Ring2][Branch1][#Branch1][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Branch1][=C][O][C@@H1][O][C@H1][Branch2][Ring2][#Branch2][C][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][O][Ring2][Ring1][Ring2][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][=C][O][C@@H1][Ring2][Branch2][C][O]
InChI: InChI=1S/C57H95N3O43/c1-13-28(71)35(78)40(83)52(91-13)102-48-37(80)30(73)19(7-62)94-55(48)100-45-27(60-16(4)68)51(93-20(8-63)32(45)75)101-47-33(76)23(96-54(42(47)85)99-44-21(9-64)92-49(86)39(82)38(44)81)11-89-50-26(59-15(3)67)34(77)43(22(10-65)95-50)98-53-41(84)36(79)31(74)24(97-53)12-90-57(56(87)88)5-17(69)25(58-14(2)66)46(103-57)29(72)18(70)6-61/h13,17-55,61-65,69-86H,5-12H2,1-4H3,(H,58,66)(H,59,67)(H,60,68)(H,87,88)/t13-,17-,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30-,31-,32+,33-,34+,35+,36-,37-,38+,39+,40-,41+,42+,43+,44+,45+,46+,47-,48+,49?,50+,51-,52-,53-,54-,55-,57+/m0/s1
Topological polar surface area: 728.0
XLogP: -16.3
The molecule is a pyrrolecarboxylic acid that is 1H-pyrrole substituted by a carboxy group at position 3. It has been isolated from Penicillium chrysogenum. It has a role as a metabolite and a Penicillium metabolite.
IUPAC name: 1H-pyrrole-3-carboxylic acid
SMILES: O=C(O)c1cc[nH]c1
SELFIES: [O][=C][Branch1][C][O][C][C][=C][NH1][C][=Ring1][Branch1]
InChI: InChI=1S/C5H5NO2/c7-5(8)4-1-2-6-3-4/h1-3,6H,(H,7,8)
Topological polar surface area: 53.1
XLogP: 0.2
The molecule is a bile acid anion that is the conjugate base of allodeoxycholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an allodeoxycholic acid.
IUPAC name: (4R)-4-[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
SMILES: C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
SELFIES: [C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C@H1][C][C][C@H1][C@@H1][C][C][C@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][Ring2][Ring1][P][C]
InChI: InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1
Topological polar surface area: 80.6
XLogP: 5.6
The molecule is a flavone C-glycoside that is luteolin substituted by a 6-deoxy-2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-L-ribo-hexopyranos-3-ulosyll residue at position 6. It has been found in Petrorhagia velutina and Cassia occidentalis. It has a role as a plant metabolite. It is a flavone C-glycoside, a tetrahydroxyflavone, a disaccharide derivative and a secondary alpha-hydroxy ketone. It derives from a luteolin.
IUPAC name: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2R,3R,5S,6S)-5-hydroxy-6-methyl-4-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]chromen-4-one
SMILES: C[C@@H]1O[C@@H](O[C@H]2C(=O)[C@@H](O)[C@H](C)O[C@@H]2c2c(O)cc3oc(-c4ccc(O)c(O)c4)cc(=O)c3c2O)[C@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Branch1][=Branch2][O][C@H1][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][O][C@@H1][Ring1][=Branch2][C][=C][Branch1][C][O][C][=C][O][C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][=C][C][=Branch1][C][=O][C][Ring1][#C][=C][Ring2][Ring1][Ring2][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][#Branch1][O]
InChI: InChI=1S/C27H28O14/c1-8-20(33)23(36)26(41-27-24(37)22(35)19(32)9(2)39-27)25(38-8)18-14(31)7-16-17(21(18)34)13(30)6-15(40-16)10-3-4-11(28)12(29)5-10/h3-9,19-20,22,24-29,31-35,37H,1-2H3/t8-,9-,19-,20-,22+,24+,25+,26-,27-/m0/s1
Topological polar surface area: 233.0
XLogP: -0.3
The molecule is an amino-acid cation comprising psicosyllysine having a deprotonated carboxy group and both amino groups protonated; major species at pH 7.3. It is a conjugate acid of a psicosyllysine.
IUPAC name: (2S)-2-azaniumyl-6-[[(3R,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]azaniumyl]hexanoate
SMILES: [NH3+][C@@H](CCCCNCC(=O)[C@H](O)[C@H](O)[C@H](O)CO)C(=O)O
SELFIES: [NH3+1][C@@H1][Branch2][Ring1][=Branch2][C][C][C][C][N][C][C][=Branch1][C][=O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C12H24N2O7/c13-7(12(20)21)3-1-2-4-14-5-8(16)10(18)11(19)9(17)6-15/h7,9-11,14-15,17-19H,1-6,13H2,(H,20,21)/p+1/t7-,9+,10-,11+/m0/s1
Topological polar surface area: 182.0
XLogP: -4.9
The molecule is a tetrapeptide composed of L-alanine, L-leucine, L-alanine, and L-proline joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-leucine and a L-proline.
IUPAC name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILES: CC(C)C[C@H](N=C(O)[C@H](C)N)C(O)=N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O
SELFIES: [C][C][Branch1][C][C][C][C@H1][Branch1][O][N][=C][Branch1][C][O][C@H1][Branch1][C][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C17H30N4O5/c1-9(2)8-12(20-14(22)10(3)18)15(23)19-11(4)16(24)21-7-5-6-13(21)17(25)26/h9-13H,5-8,18H2,1-4H3,(H,19,23)(H,20,22)(H,25,26)/t10-,11-,12-,13-/m0/s1
Topological polar surface area: 142.0
XLogP: -3.8
The molecule is an alkaloid that is an enamide obtained by the formal condensation of tiglic acid with 6-(2-amino-1-hydroxyethyl)-4H-pyrido[2,3,4-kl]acridin-4-one. It is isolated from the Okinawan marine tunicate Cystodytes dellechiajei and exhibits cytotoxicity against human epidermoid carcinoma KB cells It has a role as a metabolite and an antineoplastic agent. It is an alkaloid, an enamide, an enone, an organic heterotetracyclic compound, a secondary alcohol and a secondary carboxamide. It derives from a tiglic acid.
IUPAC name: (E)-N-[2-hydroxy-2-(12-oxo-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,13,15-octaen-10-yl)ethyl]-2-methylbut-2-enamide
SMILES: C/C=C(\C)C(O)=NCC(O)C1=CC(=O)c2nccc3c2c1nc1ccccc13
SELFIES: [C][/C][=C][Branch1][C][\C][C][Branch1][C][O][=N][C][C][Branch1][C][O][C][=C][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2]
InChI: InChI=1S/C22H19N3O3/c1-3-12(2)22(28)24-11-18(27)15-10-17(26)21-19-14(8-9-23-21)13-6-4-5-7-16(13)25-20(15)19/h3-10,18,27H,11H2,1-2H3,(H,24,28)/b12-3+
Topological polar surface area: 92.2
XLogP: 2.0
The molecule is a linear amino trisaccharide comprising an N,9-O-diacetyl-alpha-neuraminyl residue (2->6)-linked to a beta-D-galactosyl residue, which is in turn linked (1->4) to N-acetyl-beta-D-glucosamine. It is an amino trisaccharide and a glucosamine oligosaccharide.
IUPAC name: (2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid
SMILES: CC(=O)OC[C@@H](O)[C@@H](O)[C@@H]1O[C@@](OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](N=C(C)O)[C@H](O)O[C@@H]3CO)[C@H](O)[C@@H](O)[C@H]2O)(C(=O)O)C[C@H](O)[C@H]1N=C(C)O
SELFIES: [C][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][O][C@@][Branch2][Ring2][#C][O][C][C@H1][O][C@@H1][Branch2][Ring1][#Branch2][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@H1][Branch1][C][O][O][C@@H1][Ring1][N][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][#Branch1][O][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][Ring2][N][=C][Branch1][C][C][O]
InChI: InChI=1S/C27H44N2O20/c1-8(31)28-15-11(34)4-27(26(42)43,49-23(15)17(36)12(35)6-44-10(3)33)45-7-14-18(37)20(39)21(40)25(47-14)48-22-13(5-30)46-24(41)16(19(22)38)29-9(2)32/h11-25,30,34-41H,4-7H2,1-3H3,(H,28,31)(H,29,32)(H,42,43)/t11-,12+,13+,14+,15+,16+,17+,18-,19+,20-,21+,22+,23+,24+,25-,27+/m0/s1
Topological polar surface area: 350.0
XLogP: -7.2
The molecule is a quinolinemonocarboxylic acid having the carboxy group at position 7 as well as oxo and ethyl groups at positions 4 and 1 respectively and a dioxolo ring fused at the 5- and 6-positions. A synthetic antibiotic, it is used in veterinary medicine for the treatment of bacterial infections in cattle, pigs and poultry. It has a role as an antiinfective agent, an antibacterial drug, an enzyme inhibitor, an antimicrobial agent and an antifungal agent. It is a quinolinemonocarboxylic acid, an organic heterotricyclic compound, an aromatic carboxylic acid, an oxacycle and a quinolone antibiotic. It is a conjugate acid of an oxolinate.
IUPAC name: 5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxylic acid
SMILES: CCn1cc(C(=O)O)c(=O)c2cc3c(cc21)OCO3
SELFIES: [C][C][N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][Ring1][=C][O][C][O][Ring1][#Branch1]
InChI: InChI=1S/C13H11NO5/c1-2-14-5-8(13(16)17)12(15)7-3-10-11(4-9(7)14)19-6-18-10/h3-5H,2,6H2,1H3,(H,16,17)
Topological polar surface area: 76.1
XLogP: -0.2
The molecule is an iridium coordination entity consisting of six amino groups bound to a central iridium atom. It is a trivalent inorganic cation and an iridium coordination entity.
IUPAC name: azane;iridium(3+)
SMILES: N.N.N.N.N.N.[Ir+3]
SELFIES: [N].[N].[N].[N].[N].[N].[Ir+3]
InChI: InChI=1S/Ir.6H3N/h;6*1H3/q+3;;;;;;
Topological polar surface area: 6.0
The molecule is a member of the class of cyclitols that is 2-epi-5-epi-valiolone carrying a phospho substituent at position 7. It has a role as a bacterial metabolite. It is a phosphate monoester, a cyclitol and an alicyclic ketone. It derives from a 2-epi-5-epi-valiolone. It is a conjugate acid of a 2-epi-5-epi-valiolone 7-phosphate(2-).
IUPAC name: [(1R,2S,3S,4S)-1,2,3,4-tetrahydroxy-5-oxocyclohexyl]methyl dihydrogen phosphate
SMILES: O=C1C[C@@](O)(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@@H]1O
SELFIES: [O][=C][C][C@@][Branch1][C][O][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#C][O]
InChI: InChI=1S/C7H13O9P/c8-3-1-7(12,2-16-17(13,14)15)6(11)5(10)4(3)9/h4-6,9-12H,1-2H2,(H2,13,14,15)/t4-,5-,6+,7-/m1/s1
Topological polar surface area: 165.0
XLogP: -4.7
The molecule is a member of the class of benzofurans that is 1-benzofuran substituted by a 4-hydroxyphenyl group at position 2, a methyl group at position 3 and a prop-1-en-1-yl group at position 5. It is a lignan derivative isolated from the roots of Krameria lappacea. It has a role as an anti-inflammatory agent, a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor, a NF-kappaB inhibitor and a plant metabolite. It is a member of benzofurans and a member of phenols.
IUPAC name: 4-[3-methyl-5-[(E)-prop-1-enyl]-1-benzofuran-2-yl]phenol
SMILES: C/C=C/c1ccc2oc(-c3ccc(O)cc3)c(C)c2c1
SELFIES: [C][/C][=C][/C][=C][C][=C][O][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][Branch1][C][C][C][Ring1][=N][=C][Ring1][P]
InChI: InChI=1S/C18H16O2/c1-3-4-13-5-10-17-16(11-13)12(2)18(20-17)14-6-8-15(19)9-7-14/h3-11,19H,1-2H3/b4-3+
Topological polar surface area: 33.4
XLogP: 5.0
The molecule is a 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as oleoyl and icosanoyl (arachidoyl) respectively. It derives from an oleic acid and an icosanoic acid. It is a conjugate acid of a 1-oleoyl-2-icosanoyl-sn-glycero-3-phosphate(2-).
IUPAC name: [(2R)-1-[(Z)-octadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] icosanoate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCCCC
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][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][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/C41H79O8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(43)49-39(38-48-50(44,45)46)37-47-40(42)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h18,21,39H,3-17,19-20,22-38H2,1-2H3,(H2,44,45,46)/b21-18-/t39-/m1/s1
Topological polar surface area: 119.0
XLogP: 15.3
The molecule is a pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has a role as a metabolite and a plant metabolite. It is a cyclic terpene ketone, an acetate ester, a diol and a pentacyclic triterpenoid.
IUPAC name: [(1R,3S,3aR,5aS,5bS,6S,7aR,11aS,13aR,13bR)-6-hydroxy-3a-(hydroxymethyl)-5a,8,8,11a,13a-pentamethyl-9-oxo-3-propan-2-yl-2,3,4,5,5b,6,7,7a,10,11,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-1-yl] acetate
SMILES: CC(=O)O[C@@H]1C[C@@H](C(C)C)[C@]2(CO)CC[C@@]3(C)[C@H]4C(=CC[C@]3(C)[C@@H]12)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]4O
SELFIES: [C][C][=Branch1][C][=O][O][C@@H1][C][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C@][Branch1][Ring1][C][O][C][C][C@@][Branch1][C][C][C@H1][C][=Branch1][#C][=C][C][C@][Ring1][#Branch1][Branch1][C][C][C@@H1][Ring2][Ring1][Ring2][Ring1][=C][C@@][Branch1][C][C][C][C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch2][C][C@@H1][Ring2][Ring1][Ring1][O]
InChI: InChI=1S/C32H50O5/c1-18(2)21-15-23(37-19(3)34)27-31(8)12-9-20-26(30(31,7)13-14-32(21,27)17-33)22(35)16-24-28(4,5)25(36)10-11-29(20,24)6/h9,18,21-24,26-27,33,35H,10-17H2,1-8H3/t21-,22-,23+,24-,26-,27+,29+,30-,31+,32+/m0/s1
Topological polar surface area: 83.8
XLogP: 5.2
The molecule is an epoxide. It has a role as an intercalator. It derives from a hydride of a benzo[a]pyrene.
IUPAC name: 4-oxahexacyclo[11.6.2.02,8.03,5.010,20.017,21]henicosa-1(20),2(8),9,11,13(21),14,16,18-octaene-6,7-diol
SMILES: OC1c2cc3ccc4cccc5ccc(c2C2OC2C1O)c3c45
SELFIES: [O][C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=Branch1][=C][=C][Ring1][=C][C][O][C][Ring1][Ring1][C][Ring2][Ring1][Ring1][O][C][Ring2][Ring1][C][=C][Ring1][S][Ring1][N]
InChI: InChI=1S/C20H14O3/c21-17-13-8-11-5-4-9-2-1-3-10-6-7-12(15(11)14(9)10)16(13)19-20(23-19)18(17)22/h1-8,17-22H
Topological polar surface area: 53.0
XLogP: 2.9
The molecule is a p-menthane monoterpenoid that is p-menthane substituted by an oxo group at position 3. It has a role as a plant metabolite and a volatile oil component.
IUPAC name: 5-methyl-2-propan-2-ylcyclohexan-1-one
SMILES: CC1CCC(C(C)C)C(=O)C1
SELFIES: [C][C][C][C][C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][C][Ring1][#Branch2]
InChI: InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3
Topological polar surface area: 17.1
XLogP: 2.7