introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an amino cyclitol glycoside that is isolated from Streptomyces kasugaensis and exhibits antibiotic and fungicidal properties. It has a role as a bacterial metabolite, a protein synthesis inhibitor and an antifungal agrochemical. It is an amino cyclitol glycoside, an aminoglycoside antibiotic, a monosaccharide derivative, a carboxamidine and an antibiotic fungicide.
IUPAC name: 2-amino-2-[(2R,3S,5S,6R)-5-amino-2-methyl-6-[(2R,3S,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyoxan-3-yl]iminoacetic acid
SMILES: C[C@H]1O[C@H](OC2[C@@H](O)[C@@H](O)C(O)[C@H](O)[C@H]2O)[C@@H](N)C[C@@H]1N=C(N)C(=O)O
SELFIES: [C][C@H1][O][C@H1][Branch2][Ring1][#Branch1][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][C@@H1][Branch1][C][N][C][C@@H1][Ring2][Ring1][Ring1][N][=C][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C14H25N3O9/c1-3-5(17-12(16)13(23)24)2-4(15)14(25-3)26-11-9(21)7(19)6(18)8(20)10(11)22/h3-11,14,18-22H,2,15H2,1H3,(H2,16,17)(H,23,24)/t3-,4+,5+,6?,7+,8+,9-,10+,11?,14-/m1/s1
Topological polar surface area: 221.0
XLogP: -6.7
The molecule is the L-valinyl ester of ganciclovir, into which it is rapidly converted by intestinal and hepatic esterases. It is a synthetic analogue of 2'-deoxyguanosine. It has a role as a prodrug and an antiviral drug. It is a member of purines and a L-valyl ester. It derives from a guanine and a ganciclovir.
IUPAC name: [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] (2S)-2-amino-3-methylbutanoate
SMILES: CC(C)[C@H](N)C(=O)OCC(CO)OCn1cnc2c(O)nc(=N)[nH]c21
SELFIES: [C][C][Branch1][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][C][Branch1][Ring1][C][O][O][C][N][C][=N][C][C][Branch1][C][O][=N][C][=Branch1][C][=N][NH1][C][=Ring1][Branch2][Ring1][O]
InChI: InChI=1S/C14H22N6O5/c1-7(2)9(15)13(23)24-4-8(3-21)25-6-20-5-17-10-11(20)18-14(16)19-12(10)22/h5,7-9,21H,3-4,6,15H2,1-2H3,(H3,16,18,19,22)/t8?,9-/m0/s1
Topological polar surface area: 167.0
XLogP: -1.5
The molecule is an optically active form of 3-isopropenyl-6-oxoheptanoate having (3S)-configuration. It derives from a (4R,7S)-7-hydroxy-4-isopropenyl-7-methyloxepan-2-one and a (4S,7R)-7-hydroxy-4-isopropenyl-7-methyloxepan-2-one. It is a conjugate base of a (3S)-3-isopropenyl-6-oxoheptanoic acid. It is an enantiomer of a (3R)-3-isopropenyl-6-oxoheptanoate.
IUPAC name: (3S)-6-oxo-3-prop-1-en-2-ylheptanoate
SMILES: C=C(C)[C@@H](CCC(C)=O)CC(=O)[O-]
SELFIES: [C][=C][Branch1][C][C][C@@H1][Branch1][Branch2][C][C][C][Branch1][C][C][=O][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C10H16O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h9H,1,4-6H2,2-3H3,(H,12,13)/p-1/t9-/m0/s1
Topological polar surface area: 57.2
XLogP: 1.9
The molecule is the alpha-anomer of N-acetyl-D-galactosamine 1-phosphate. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a N-acetyl-alpha-D-galactosamine 1-phosphate(2-).
IUPAC name: [(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate
SMILES: CC(O)=N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO)[C@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O]
InChI: InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/t4-,5-,6+,7-,8-/m1/s1
Topological polar surface area: 166.0
XLogP: -3.7
The molecule is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate and carboxy groups of UDP-L-iduronic acid; major species at pH 7.3. It is a nucleotide-sugar oxoanion and a carbohydrate acid derivative anion. It is a conjugate base of an UDP-L-iduronic acid.
IUPAC name: (2R,3S,4S,5R)-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
SMILES: O=C([O-])[C@@H]1OC(OP(=O)(O)OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc([O-])nc3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][=C][Branch1][C][O-1][C@@H1][O][C][Branch2][Ring2][N][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@H1][O][C@@H1][Branch1][=N][N][C][=C][C][Branch1][C][O-1][=N][C][Ring1][#Branch1][=O][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][P][O]
InChI: InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/p-3/t4-,6-,7+,8+,9-,10-,11-,12-,14?/m1/s1
Topological polar surface area: 317.0
XLogP: -5.9
The molecule is an amino fatty acid anion that is the conjugate base of 5-aminopentanoic acid. It is a conjugate base of a 5-aminopentanoic acid.
IUPAC name: 5-aminopentanoate
SMILES: NCCCCC(=O)[O-]
SELFIES: [N][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)/p-1
Topological polar surface area: 66.2
XLogP: -2.0
The molecule is a very long-chain omega-6 fatty acid that is tetracosanoic acid having four double bonds located at positions 9, 12, 15 and 18 (the 9Z,12Z,15Z,18Z-isomer). It is an omega-6 fatty acid and a tetracosatetraenoic acid. It is a conjugate acid of a (9Z,12Z,15Z,18Z)-tetracosatetraenoate.
IUPAC name: (9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoic acid
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C24H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-23H2,1H3,(H,25,26)/b7-6-,10-9-,13-12-,16-15-
Topological polar surface area: 37.3
XLogP: 8.7
The molecule is a nitrogen hydride. It is a conjugate base of a hydrazine. It is a conjugate acid of a hydrazine-1,2-diide and a hydrazine-1,1-diide.
IUPAC name: aminoazanide
SMILES: [NH-]N
SELFIES: [NH1-1][N]
InChI: InChI=1S/H3N2/c1-2/h1H,2H2/q-1
Topological polar surface area: 27.0
XLogP: -1.5
The molecule is a ceramide obtained by formal condensation of the carboxy group of icosanoic acid with the amino group of 14-methylhexadecasphinganine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from an icosanoic acid.
IUPAC name: N-[(2S,3R)-1,3-dihydroxy-14-methylhexadecan-2-yl]icosanamide
SMILES: CCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO)[C@H](O)CCCCCCCCCCC(C)CC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C][C]
InChI: InChI=1S/C37H75NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-23-26-29-32-37(41)38-35(33-39)36(40)31-28-25-22-20-19-21-24-27-30-34(3)5-2/h34-36,39-40H,4-33H2,1-3H3,(H,38,41)/t34?,35-,36+/m0/s1
Topological polar surface area: 69.6
XLogP: 14.7
The molecule is a member of the class of pyrrolizines that is 2,3-dihydro-1H-pyrrolizine carrying an acryloyl substituent at position 5. It has a role as a mouse metabolite and a rat metabolite. It is a member of pyrrolizines, an enone and an aromatic ketone.
IUPAC name: 1-(6,7-dihydro-5H-pyrrolizin-3-yl)prop-2-en-1-one
SMILES: C=CC(=O)c1ccc2n1CCC2
SELFIES: [C][=C][C][=Branch1][C][=O][C][=C][C][=C][N][Ring1][Branch1][C][C][C][Ring1][Branch1]
InChI: InChI=1S/C10H11NO/c1-2-10(12)9-6-5-8-4-3-7-11(8)9/h2,5-6H,1,3-4,7H2
Topological polar surface area: 22.0
XLogP: 1.6
The molecule is a monohydroxyflavanone that is (2S)-2',2'-dimethyl-2,3-dihydro-2'H,4H-2,6'-bichromen-4-one carrying a hydroxy substituent at position 7. It has a role as a plant metabolite and an apoptosis inhibitor. It is a monohydroxyflavanone and a member of phenols. It derives from a hydride of a 2H-chromene.
IUPAC name: (2S)-2-(2,2-dimethylchromen-6-yl)-7-hydroxy-2,3-dihydrochromen-4-one
SMILES: CC1(C)C=Cc2cc([C@@H]3CC(=O)c4ccc(O)cc4O3)ccc2O1
SELFIES: [C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][Branch1][C@@H1][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][Ring1][N][=C][C][=C][Ring2][Ring1][C][O][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C20H18O4/c1-20(2)8-7-13-9-12(3-6-17(13)24-20)18-11-16(22)15-5-4-14(21)10-19(15)23-18/h3-10,18,21H,11H2,1-2H3/t18-/m0/s1
Topological polar surface area: 55.8
XLogP: 3.5
The molecule is a hydroxy homoflavonoid that is 2-phenyl-4H-chromen-4-one substituted by hydroxy groups at positions 5, 7, 3' and 4' and a hydroxymethyl group at position 3. It is isolated from the whole plant of Ophioglossum pedunculosum. It has a role as a plant metabolite.
IUPAC name: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(hydroxymethyl)chromen-4-one
SMILES: O=c1c(CO)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
SELFIES: [O][=C][C][Branch1][Ring1][C][O][=C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][=Branch1][Ring1][Branch2]
InChI: InChI=1S/C16H12O7/c17-6-9-15(22)14-12(21)4-8(18)5-13(14)23-16(9)7-1-2-10(19)11(20)3-7/h1-5,17-21H,6H2
Topological polar surface area: 127.0
XLogP: 0.8
The molecule is an aromatic ether that is 2-hydroxypropanoic acid in which the hydroxy group at position 2 has been converted to its 2,4-dichlorophenyl ether. It is a monocarboxylic acid, an aromatic ether and a dichlorobenzene.
IUPAC name: 2-(2,4-dichlorophenoxy)propanoic acid
SMILES: CC(Oc1ccc(Cl)cc1Cl)C(=O)O
SELFIES: [C][C][Branch1][=C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13)
Topological polar surface area: 46.5
XLogP: 3.4
The molecule is tricarboxylate anion of homocitric acid. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a homocitrate(2-).
IUPAC name: 2-hydroxybutane-1,2,4-tricarboxylate
SMILES: O=C([O-])CCC(O)(CC(=O)[O-])C(=O)[O-]
SELFIES: [O][=C][Branch1][C][O-1][C][C][C][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C7H10O7/c8-4(9)1-2-7(14,6(12)13)3-5(10)11/h14H,1-3H2,(H,8,9)(H,10,11)(H,12,13)/p-3
Topological polar surface area: 141.0
XLogP: 0.3
The molecule is an indole alkaloid that is 1,2,3,4-tetrahydrocyclopenta[b]indole substituted by geminal-methyl groups at position 3, an oxo group at position 1 and a beta-D-glucopyranosyloxy group at position 2.It has been isolated from the ethanol extract of the stems of Brucea mollis. It has a role as a metabolite and a plant metabolite. It is a cyclic ketone, a monosaccharide derivative, a beta-D-glucoside and an organic heterotricyclic compound.
IUPAC name: (2R)-3,3-dimethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydrocyclopenta[b]indol-1-one
SMILES: CC1(C)c2[nH]c3ccccc3c2C(=O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C][Branch1][C][C][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][=Branch1][C][=O][C@@H1][Ring1][=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]
InChI: InChI=1S/C19H23NO7/c1-19(2)16-11(8-5-3-4-6-9(8)20-16)13(23)17(19)27-18-15(25)14(24)12(22)10(7-21)26-18/h3-6,10,12,14-15,17-18,20-22,24-25H,7H2,1-2H3/t10-,12-,14+,15-,17+,18+/m1/s1
Topological polar surface area: 132.0
XLogP: 0.6
The molecule is an organofluorine compound that consists of quinoline bearing trifluoromethyl substituents at positions 2 and 8 as well as a (2-piperidinyl)hydroxymethyl substituent at position 4. It is an organofluorine compound, a member of piperidines, a member of quinolines and a secondary alcohol.
IUPAC name: [2,8-bis(trifluoromethyl)quinolin-4-yl]-piperidin-2-ylmethanol
SMILES: OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1
SELFIES: [O][C][Branch2][Ring2][Ring2][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][Ring2][Ring1][C][Ring1][#Branch2][C][C][C][C][C][N][Ring1][=Branch1]
InChI: InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2
Topological polar surface area: 45.2
XLogP: 3.6
The molecule is azobenzene substituted at C-2 of each phenyl group by a sulfo group. It is a member of azobenzenes and an arenesulfonic acid. It is a conjugate acid of a 2,2'-disulfonatoazobenzene.
IUPAC name: 2-[(2-sulfophenyl)diazenyl]benzenesulfonic acid
SMILES: O=S(=O)(O)c1ccccc1N=Nc1ccccc1S(=O)(=O)O
SELFIES: [O][=S][=Branch1][C][=O][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O]
InChI: InChI=1S/C12H10N2O6S2/c15-21(16,17)11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)22(18,19)20/h1-8H,(H,15,16,17)(H,18,19,20)
Topological polar surface area: 150.0
XLogP: 1.2
The molecule is a dipeptide formed from L-serine and L-histidine residues. It has a role as a metabolite. It derives from a L-serine and a L-histidine.
IUPAC name: (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILES: N[C@@H](CO)C(O)=N[C@@H](Cc1cnc[nH]1)C(=O)O
SELFIES: [N][C@@H1][Branch1][Ring1][C][O][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H14N4O4/c10-6(3-14)8(15)13-7(9(16)17)1-5-2-11-4-12-5/h2,4,6-7,14H,1,3,10H2,(H,11,12)(H,13,15)(H,16,17)/t6-,7-/m0/s1
Topological polar surface area: 141.0
XLogP: -4.5
The molecule is a monohydroxybenzoic acid that is salicylic acid substituted by an amino group at the 5-position. It has a role as a non-steroidal anti-inflammatory drug. It is an aromatic amine, an amino acid, a member of phenols, a monocarboxylic acid and a monohydroxybenzoic acid. It derives from a salicylic acid. It is a conjugate acid of a mesalaminate(1-).
IUPAC name: 5-amino-2-hydroxybenzoic acid
SMILES: Nc1ccc(O)c(C(=O)O)c1
SELFIES: [N][C][=C][C][=C][Branch1][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][#Branch2]
InChI: InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)
Topological polar surface area: 83.6
XLogP: 1.3
The molecule is an aminobenzoic acid that is salicylic acid substituted by an amino group at position 4. It has a role as an antitubercular agent. It is an aminobenzoic acid and a member of phenols. It derives from a salicylic acid. It is a conjugate acid of a 4-aminosalicylate(1-).
IUPAC name: 4-amino-2-hydroxybenzoic acid
SMILES: Nc1ccc(C(=O)O)c(O)c1
SELFIES: [N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][O][=C][Ring1][#Branch2]
InChI: InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)
Topological polar surface area: 83.6
XLogP: 1.3
The molecule is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#22-CoA; major species at pH 7.3. It is a conjugate base of an oscr#22-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[13-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxytridecanoylsulfanyl]ethylamino]-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](OCCCCCCCCCCCCC(=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][Ring2][O][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O-1][C][C][N][=C][Branch1][C][O-1][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@H1][Branch1][C][O][C][C@H1][Ring2][=Branch1][=Branch1][O]
InChI: InChI=1S/C40H70N7O21P3S/c1-25-26(48)20-27(49)39(65-25)62-18-13-11-9-7-5-4-6-8-10-12-14-30(51)72-19-17-42-29(50)15-16-43-37(54)34(53)40(2,3)22-64-71(60,61)68-70(58,59)63-21-28-33(67-69(55,56)57)32(52)38(66-28)47-24-46-31-35(41)44-23-45-36(31)47/h23-28,32-34,38-39,48-49,52-53H,4-22H2,1-3H3,(H,42,50)(H,43,54)(H,58,59)(H,60,61)(H2,41,44,45)(H2,55,56,57)/p-4/t25-,26+,27+,28+,32+,33+,34-,38+,39+/m0/s1
Topological polar surface area: 459.0
XLogP: -2.0
The molecule is a pyrimidine 2'-deoxyribonucleoside compound having 5-trifluoromethyluracil as the nucleobase. An antiviral drug used mainly in the treatment of primary keratoconjunctivitis and recurrent epithelial keratitis. It has a role as an antiviral drug, an antimetabolite, an EC 2.1.1.45 (thymidylate synthase) inhibitor and an antineoplastic agent. It is a nucleoside analogue, an organofluorine compound and a pyrimidine 2'-deoxyribonucleoside.
IUPAC name: 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
SMILES: O=c1nc(O)c(C(F)(F)F)cn1[C@H]1C[C@H](O)[C@@H](CO)O1
SELFIES: [O][=C][N][=C][Branch1][C][O][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][N][Ring1][O][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][Ring1][Branch2]
InChI: InChI=1S/C10H11F3N2O5/c11-10(12,13)4-2-15(9(19)14-8(4)18)7-1-5(17)6(3-16)20-7/h2,5-7,16-17H,1,3H2,(H,14,18,19)/t5-,6+,7+/m0/s1
Topological polar surface area: 99.1
XLogP: -0.5
The molecule is l-cysteine substituted at sulfur by a 2-boronoethyl group. It is an organoboron compound, a L-cysteine thioether and a non-proteinogenic L-alpha-amino acid.
IUPAC name: (2R)-2-amino-3-(2-boronoethylsulfanyl)propanoic acid
SMILES: N[C@@H](CSCCB(O)O)C(=O)O
SELFIES: [N][C@@H1][Branch1][#Branch2][C][S][C][C][B][Branch1][C][O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H12BNO4S/c7-4(5(8)9)3-12-2-1-6(10)11/h4,10-11H,1-3,7H2,(H,8,9)/t4-/m0/s1
Topological polar surface area: 129.0
The molecule is an organophosphate oxoanion that is the conjugate base of dolichyl beta-D-mannosyl phosphate, arising from deprotonation of the phosphate OH group; major species at pH 7.3. It is a conjugate base of a dolichyl beta-D-mannosyl phosphate.
IUPAC name: [(6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenyl] [(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CCC(C)CCOP(=O)([O-])O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][\C][C][C][Branch1][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][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]
InChI: InChI=1S/C31H55O9P/c1-22(2)11-7-12-23(3)13-8-14-24(4)15-9-16-25(5)17-10-18-26(6)19-20-38-41(36,37)40-31-30(35)29(34)28(33)27(21-32)39-31/h11,13,15,17,26-35H,7-10,12,14,16,18-21H2,1-6H3,(H,36,37)/p-1/b23-13+,24-15+,25-17-/t26?,27-,28-,29+,30+,31+/m1/s1
Topological polar surface area: 149.0
XLogP: 6.0
The molecule is a monothiocarbamic ester that is ethanethiol in which the hydrogen attached to the sulfur is replaced by a [3-(dimethylamino)propyl]carbamoyl group. Formerly used (generally as the hydrochloride salt) as an agricultural fungicide, it is not approved for use within the European Union. It has a role as an antifungal agrochemical. It is a monothiocarbamic ester and a tertiary amino compound.
IUPAC name: S-ethyl N-[3-(dimethylamino)propyl]carbamothioate
SMILES: CCSC(O)=NCCCN(C)C
SELFIES: [C][C][S][C][Branch1][C][O][=N][C][C][C][N][Branch1][C][C][C]
InChI: InChI=1S/C8H18N2OS/c1-4-12-8(11)9-6-5-7-10(2)3/h4-7H2,1-3H3,(H,9,11)
Topological polar surface area: 57.6
XLogP: 1.2
The molecule is a C18 steroid with 5beta-configuration formed from nandrolone by reduction across the C4-C5 double bond. It has a role as a human metabolite. It is a 17beta-hydroxy steroid and a 3-oxo-5beta-steroid. It derives from a hydride of a 5beta-estrane.
IUPAC name: (5R,8R,9R,10S,13S,14S,17S)-17-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one
SMILES: C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@@H]43)[C@@H]1CC[C@@H]2O
SELFIES: [C][C@][C][C][C@H1][C@@H1][Branch1][S][C][C][C@@H1][C][C][=Branch1][C][=O][C][C][C@@H1][Ring1][#Branch1][Ring1][O][C@@H1][Ring1][#C][C][C][C@@H1][Ring2][Ring1][C][O]
InChI: InChI=1S/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11,13-17,20H,2-10H2,1H3/t11-,13+,14-,15-,16+,17+,18+/m1/s1
Topological polar surface area: 37.3
XLogP: 3.3
The molecule is a nucleoside that is one of the homologues in the mixture that is tunicamycin, characterised by an 13-methyltetradecanoyl fatty acyl substituent on the amino group of the tunicamine moiety. It has a role as an antimicrobial agent.
IUPAC name: N-[(2S,3R,4R,5R,6R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R)-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]-13-methyltetradecanamide
SMILES: CC(O)=N[C@H]1[C@@H](O[C@@H]2O[C@H](C[C@@H](O)[C@H]3O[C@@H](n4ccc(O)nc4=O)[C@H](O)[C@@H]3O)[C@H](O)[C@H](O)[C@H]2N=C(O)CCCCCCCCCCCC(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@@H1][Branch2][=Branch1][#Branch1][O][C@@H1][O][C@H1][Branch2][Ring1][#C][C][C@@H1][Branch1][C][O][C@H1][O][C@@H1][Branch1][=N][N][C][=C][C][Branch1][C][O][=N][C][Ring1][#Branch1][=O][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][#Branch2][N][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Branch1][Branch1][O]
InChI: InChI=1S/C38H64N4O16/c1-19(2)13-11-9-7-5-4-6-8-10-12-14-24(46)40-27-31(51)28(48)22(55-37(27)58-36-26(39-20(3)44)30(50)29(49)23(18-43)56-36)17-21(45)34-32(52)33(53)35(57-34)42-16-15-25(47)41-38(42)54/h15-16,19,21-23,26-37,43,45,48-53H,4-14,17-18H2,1-3H3,(H,39,44)(H,40,46)(H,41,47,54)/t21-,22-,23-,26-,27-,28+,29-,30-,31-,32+,33-,34-,35-,36-,37+/m1/s1
Topological polar surface area: 306.0
XLogP: 0.3
The molecule is a tetrahydroxyflavanone having hydroxy groupa at the 3-, 4'-, 5- and 7-positions. It has a role as a metabolite. It is a tetrahydroxyflavanone, a member of dihydroflavonols, a secondary alpha-hydroxy ketone and a member of 4'-hydroxyflavanones. It derives from a kaempferol. It is a conjugate acid of a (+)-dihydrokaempferol 7-oxoanion.
IUPAC name: (2R,3R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
SMILES: O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)cc2)[C@H]1O
SELFIES: [O][=C][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@H1][Ring2][Ring1][Ring1][O]
InChI: InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,14-18,20H/t14-,15+/m0/s1
Topological polar surface area: 107.0
XLogP: 1.8
The molecule is a substituted aniline carrying an isopropyl group at position 4. It is a metabolite of isoproturon. It has a role as a bacterial xenobiotic metabolite and a marine xenobiotic metabolite.
IUPAC name: 4-propan-2-ylaniline
SMILES: CC(C)c1ccc(N)cc1
SELFIES: [C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C9H13N/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,10H2,1-2H3
Topological polar surface area: 26.0
XLogP: 2.2