introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a benzoate anion that is the conjugate base of cyclic dehypoxanthinylfutalosine, arising from deprotonation of the carboxy group; major species at pH 7.3. It derives from a futalosinate. It is a conjugate base of a cyclic dehypoxanthinylfutalosine.
IUPAC name: (3'S,4'R,5R)-3',4',5'-trihydroxy-8-oxospiro[6,7-dihydronaphthalene-5,2'-oxolane]-2-carboxylate
SMILES: O=C([O-])c1ccc2c(c1)C(=O)CC[C@@]21OC(O)[C@H](O)[C@@H]1O
SELFIES: [O][=C][Branch1][C][O-1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C@@][Ring1][Branch2][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch1][O]
InChI: InChI=1S/C14H14O7/c15-9-3-4-14(11(17)10(16)13(20)21-14)8-2-1-6(12(18)19)5-7(8)9/h1-2,5,10-11,13,16-17,20H,3-4H2,(H,18,19)/p-1/t10-,11+,13?,14-/m1/s1
Topological polar surface area: 127.0
XLogP: -0.5
The molecule is an alpha-amino acid that is butanoic acid substituted by an amino group at position 2 and a hydroxy group at position 3. It has a role as a plant metabolite.
IUPAC name: 2-amino-3-hydroxybutanoic acid
SMILES: CC(O)C(N)C(=O)O
SELFIES: [C][C][Branch1][C][O][C][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)
Topological polar surface area: 83.6
XLogP: -2.9
The molecule is an organic cation obtained by protonation of the tertiary amino function of neopikromycin; major species at pH 7.3. It has a role as a bacterial metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a neopikromycin.
IUPAC name: [(2S,3R,4S,6R)-3-hydroxy-2-[[(3R,5R,6S,7S,9R,11E,13R,14S)-14-[(1R)-1-hydroxyethyl]-3,5,7,9,13-pentamethyl-2,4,10-trioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-6-methyloxan-4-yl]-dimethylazanium
SMILES: C[C@H]1C(=O)O[C@H]([C@@H](C)O)[C@H](C)/C=C/C(=O)[C@H](C)C[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](C)C1=O
SELFIES: [C][C@H1][C][=Branch1][C][=O][O][C@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][C@H1][Branch1][C][C][/C][=C][/C][=Branch1][C][=O][C@H1][Branch1][C][C][C][C@H1][Branch1][C][C][C@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][C][C][C][C@H1][Branch1][=Branch1][NH1+1][Branch1][C][C][C][C@H1][Ring1][#Branch2][O][C@@H1][Branch1][C][C][C][Ring2][Ring2][Ring1][=O]
InChI: InChI=1S/C28H47NO8/c1-14-10-11-22(31)15(2)12-16(3)25(37-28-24(33)21(29(8)9)13-17(4)35-28)18(5)23(32)19(6)27(34)36-26(14)20(7)30/h10-11,14-21,24-26,28,30,33H,12-13H2,1-9H3/p+1/b11-10+/t14-,15-,16+,17-,18+,19-,20-,21+,24-,25+,26+,28+/m1/s1
Topological polar surface area: 124.0
XLogP: 3.3
The molecule is a sesterterpenoid isolated from the marine sponge Aplysinopsis digitata that exhibits cytotoxicity against P388 mouse leukemia cells. It has a role as a metabolite and an antineoplastic agent. It is a sesterterpenoid, a butenolide, a primary alcohol and a secondary alcohol.
IUPAC name: 2-hydroxy-3-[(1E,3E,7E)-4-(hydroxymethyl)-8-methyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-1,3,7-trienyl]-2H-furan-5-one
SMILES: CC1=C(CC/C(C)=C/CC/C(=C\C=C\C2=CC(=O)OC2O)CO)C(C)(C)CCC1
SELFIES: [C][C][=C][Branch2][Ring1][=N][C][C][/C][Branch1][C][C][=C][/C][C][/C][=Branch1][#C][=C][\C][=C][\C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][O][C][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring2][Ring1][N]
InChI: InChI=1S/C25H36O4/c1-18(13-14-22-19(2)9-7-15-25(22,3)4)8-5-10-20(17-26)11-6-12-21-16-23(27)29-24(21)28/h6,8,11-12,16,24,26,28H,5,7,9-10,13-15,17H2,1-4H3/b12-6+,18-8+,20-11+
Topological polar surface area: 66.8
XLogP: 4.8
The molecule is an anionic fluorescent dye derived from sulforhodamine. It has a role as a fluorochrome. It is an organosulfonate oxoanion and a xanthene dye.
IUPAC name: 4-[3-(ethylamino)-6-ethylazaniumylidene-2,7-dimethylxanthen-9-yl]benzene-1,3-disulfonate
SMILES: CCN=c1cc2oc3cc(NCC)c(C)cc3c(-c3ccc(S(=O)(=O)[O-])cc3S(=O)(=O)O)c-2cc1C
SELFIES: [C][C][N][=C][C][=C][O][C][=C][C][Branch1][Ring2][N][C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch2][C][Branch2][Ring1][O][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Ring2][Ring1][N][C][=C][Ring2][Ring1][S][C]
InChI: InChI=1S/C25H26N2O7S2/c1-5-26-20-12-22-18(9-14(20)3)25(19-10-15(4)21(27-6-2)13-23(19)34-22)17-8-7-16(35(28,29)30)11-24(17)36(31,32)33/h7-13,26H,5-6H2,1-4H3,(H,28,29,30)(H,31,32,33)/p-1
Topological polar surface area: 166.0
XLogP: 2.2
The molecule is a UDP-D-galactose in which the anomeric centre of the galactose moiety has alpha-configuration. It has a role as a mouse metabolite. It is a conjugate acid of an UDP-alpha-D-galactose(2-).
IUPAC name: [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
SMILES: O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O
SELFIES: [O][=C][N][=C][Branch1][C][O][C][=C][N][Ring1][#Branch1][C@@H1][O][C@H1][Branch2][Ring2][=Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][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][Ring2][Ring1][O][O]
InChI: InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8+,9-,10+,11-,12-,13-,14-/m1/s1
Topological polar surface area: 292.0
XLogP: -6.3
The molecule is a phosphatidylethanol(1-) obtained by deprotonation of the phosphate OH group of 1,2-dipalmitoyl-sn-glycero-3-phosphoethanol; major species at pH 7.3. It is a conjugate base of a 1,2-dipalmitoyl-sn-glycero-3-phosphoethanol.
IUPAC name: [(2R)-2,3-di(hexadecanoyloxy)propyl] ethyl phosphate
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC)OC(=O)CCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch1][=N][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C37H73O8P/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-36(38)42-33-35(34-44-46(40,41)43-6-3)45-37(39)32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h35H,4-34H2,1-3H3,(H,40,41)/p-1/t35-/m1/s1
Topological polar surface area: 111.0
XLogP: 13.8
The molecule is trianion of UDP-N-acetylmuramoyl-L-alanyl-D-alpha-glutamyl-L-lysine. It is an organophosphate oxoanion and a dicarboxylic acid anion. It is a conjugate base of an UDP-N-acetylmuramoyl-L-alanyl-D-alpha-glutamyl-L-lysine.
IUPAC name: (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[(3R,4R,5S,6R)-3-acetamido-2-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-4-carboxylatobutanoyl]amino]-6-azaniumylhexanoate
SMILES: CC([O-])=N[C@H]1C(OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc([O-])nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)[O-])C(O)=N[C@@H](CCCCN)C(=O)O
SELFIES: [C][C][Branch1][C][O-1][=N][C@H1][C][Branch2][Ring2][N][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][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][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][C][O][C@H1][Branch1][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][Branch1][C][O][=N][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C34H55N7O24P2/c1-14(28(50)38-17(7-8-22(45)46)30(52)39-18(32(53)54)6-4-5-10-35)36-29(51)15(2)61-27-23(37-16(3)43)33(63-19(12-42)25(27)48)64-67(58,59)65-66(56,57)60-13-20-24(47)26(49)31(62-20)41-11-9-21(44)40-34(41)55/h9,11,14-15,17-20,23-27,31,33,42,47-49H,4-8,10,12-13,35H2,1-3H3,(H,36,51)(H,37,43)(H,38,50)(H,39,52)(H,45,46)(H,53,54)(H,56,57)(H,58,59)(H,40,44,55)/p-3/t14-,15+,17+,18-,19+,20+,23+,24+,25+,26+,27+,31+,33?/m0/s1
Topological polar surface area: 490.0
XLogP: -8.8
The molecule is an icosanoid anion that is the conjugate base of leukotriene B5, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an icosanoid anion and a hydroxy polyunsaturated fatty acid anion. It is a conjugate base of a leukotriene B5.
IUPAC name: (5S,6Z,8E,10E,12R,14Z,17Z)-5,12-dihydroxyicosa-6,8,10,14,17-pentaenoate
SMILES: CC/C=C\C/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)[O-]
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][C@@H1][Branch1][C][O][/C][=C][/C][=C][/C][=C][\C@@H1][Branch1][C][O][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C20H30O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h3-4,6-11,14-15,18-19,21-22H,2,5,12-13,16-17H2,1H3,(H,23,24)/p-1/b4-3-,8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1
Topological polar surface area: 80.6
XLogP: 4.1
The molecule is a pentacyclic triterpenoid that is lup-20(29)-ene substituted by hydroxy groups at positions 1 and 3 respectively (the 1beta,3beta-stereoisomer). It has been isolated from Breynia fruticosa. It has a role as a plant metabolite. It is a diol and a pentacyclic triterpenoid. It derives from a hydride of a lupane.
IUPAC name: (1R,3aR,5aR,5bR,7aS,9S,11R,11aR,11bS,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-9,11-diol
SMILES: C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)[C@H](O)C[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
SELFIES: [C][=C][Branch1][C][C][C@@H1][C][C][C@][Branch1][C][C][C][C][C@][Branch1][C][C][C@H1][Branch2][Ring2][Ring2][C][C][C@@H1][C@@][Branch1][C][C][C@H1][Branch1][C][O][C][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][O][C][C][C@][Ring1][#C][Ring2][Ring1][Ring2][C][C@@H1][Ring2][Ring1][=N][Ring2][Ring1][#Branch2]
InChI: InChI=1S/C30H50O2/c1-18(2)19-11-13-27(5)15-16-28(6)20(25(19)27)9-10-22-29(28,7)14-12-21-26(3,4)23(31)17-24(32)30(21,22)8/h19-25,31-32H,1,9-17H2,2-8H3/t19-,20+,21-,22-,23-,24+,25+,27+,28+,29+,30-/m0/s1
Topological polar surface area: 40.5
XLogP: 8.9
The molecule is trication of N-[(E)-4-aminobutylidene]propane-1,3-diamine. It has a role as a human metabolite. It is an iminium ion and an ammonium ion derivative. It is a conjugate acid of a N-[(E)-4-aminobutylidene]propane-1,3-diamine.
IUPAC name: 4-azaniumylbutylidene(3-azaniumylpropyl)azanium
SMILES: [NH3+]CCCC=[NH+]CCC[NH3+]
SELFIES: [NH3+1][C][C][C][C][=NH1+1][C][C][C][NH3+1]
InChI: InChI=1S/C7H17N3/c8-4-1-2-6-10-7-3-5-9/h6H,1-5,7-9H2/p+3
Topological polar surface area: 69.2
XLogP: -1.4
The molecule is an alpha,beta-unsaturated monocarboxylic acid that is cis,cis-hexa-2,4-dienoic acid substituted by a hydroxy group at position 2, a 2-hydroxyphenyl group at position 6 and an oxo group at position 6. It is a 6-oxo monocarboxylic acid, a 2-hydroxy monocarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid. It derives from a sorbic acid. It is a conjugate acid of a 2-hydroxy-6-(2-hydroxyphenyl)-6-oxo-cis,cis-hexa-2,4-dienoate.
IUPAC name: (2E,4Z)-2-hydroxy-6-(2-hydroxyphenyl)-6-oxohexa-2,4-dienoic acid
SMILES: O=C(O)/C(O)=C\C=C/C(=O)c1ccccc1O
SELFIES: [O][=C][Branch1][C][O][/C][Branch1][C][O][=C][\C][=C][/C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O]
InChI: InChI=1S/C12H10O5/c13-9-5-2-1-4-8(9)10(14)6-3-7-11(15)12(16)17/h1-7,13,15H,(H,16,17)/b6-3-,11-7+
Topological polar surface area: 94.8
XLogP: 2.1
The molecule is a dipeptide composed of L-alanine and L-proline joined by a peptide linkage. It has a role as a metabolite. It derives from a L-alanine and a L-proline. It is a tautomer of an Ala-Pro zwitterion.
IUPAC name: (2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carboxylic acid
SMILES: C[C@H](N)C(=O)N1CCC[C@H]1C(=O)O
SELFIES: [C][C@H1][Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H14N2O3/c1-5(9)7(11)10-4-2-3-6(10)8(12)13/h5-6H,2-4,9H2,1H3,(H,12,13)/t5-,6-/m0/s1
Topological polar surface area: 83.6
XLogP: -2.7
The molecule is a 3-oxo-5alpha-steroid that is 5alpha-dihydrotestosterone in which the hydroxy hydrogen at position 17 has been replaced by a sulfo group. It has a role as a human blood serum metabolite. It is a steroid sulfate and a 3-oxo-5alpha-steroid. It derives from a 17beta-hydroxy-5alpha-androstan-3-one. It is a conjugate acid of a 5alpha-dihydrotestosterone sulfate(1-).
IUPAC name: [(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate
SMILES: C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OS(=O)(=O)O)CC[C@@H]12
SELFIES: [C][C@][C][C][C][=Branch1][C][=O][C][C@@H1][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C][C][C@][Branch1][C][C][C@@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][C@@H1][Ring1][#C][Ring1][O]
InChI: InChI=1S/C19H30O5S/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(24-25(21,22)23)19(15,2)10-8-16(14)18/h12,14-17H,3-11H2,1-2H3,(H,21,22,23)/t12-,14-,15-,16-,17-,18-,19-/m0/s1
Topological polar surface area: 89.0
XLogP: 3.3
The molecule is a member of the class of 2-aminopurines that is guanine in which the hydrogen at position 9 is substituted by a 4-hydroxy-3-(hydroxymethyl)but-1-yl group. An antiviral drug, it is administered topically for treatment of herpes labialis. A prodrug, famciclovir, is used for oral administration. It has a role as an antiviral drug. It is a member of 2-aminopurines and a member of propane-1,3-diols. It derives from a guanine.
IUPAC name: 2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-1H-purin-6-one
SMILES: N=c1nc(O)c2ncn(CCC(CO)CO)c2[nH]1
SELFIES: [N][=C][N][=C][Branch1][C][O][C][N][=C][N][Branch1][#Branch2][C][C][C][Branch1][Ring1][C][O][C][O][C][=Ring1][N][NH1][Ring1][P]
InChI: InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18)
Topological polar surface area: 126.0
XLogP: -1.9
The molecule is a member of the class of xanthones that is 9H-xanthene substituted by hydroxy group at positions 1 and 7 and an oxo group at position 9. It has been isolated from Cratoxylum cochinchinense. It has a role as a plant metabolite and a metabolite. It is a member of xanthones and a member of phenols.
IUPAC name: 1,7-dihydroxyxanthen-9-one
SMILES: O=c1c2cc(O)ccc2oc2cccc(O)c12
SELFIES: [O][=C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][S][Ring1][#Branch1]
InChI: InChI=1S/C13H8O4/c14-7-4-5-10-8(6-7)13(16)12-9(15)2-1-3-11(12)17-10/h1-6,14-15H
Topological polar surface area: 66.8
XLogP: 2.8
The molecule is the (R)-enantiomer of lipoic acid. A vitamin-like, C8 thia fatty acid with anti-oxidant properties. It has a role as a prosthetic group, a nutraceutical and a cofactor. It is a lipoic acid, a member of dithiolanes, a heterocyclic fatty acid and a thia fatty acid. It derives from an octanoic acid. It is a conjugate acid of a (R)-lipoate. It is an enantiomer of a (S)-lipoic acid.
IUPAC name: 5-[(3R)-dithiolan-3-yl]pentanoic acid
SMILES: O=C(O)CCCC[C@@H]1CCSS1
SELFIES: [O][=C][Branch1][C][O][C][C][C][C][C@@H1][C][C][S][S][Ring1][Branch1]
InChI: InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m1/s1
Topological polar surface area: 87.9
XLogP: 1.7
The molecule is a member of the class of chromenes that is 2H-1-benzopyran-7-ol acetate substituted by methyl groups at positions 2 and 2, an ethyl group at position 4 and a 4-(acetyloxy)phenyl group at position 3 respectively. It is a member of chromenes, an acetate ester and a diester.
IUPAC name: [4-(7-acetyloxy-4-ethyl-2,2-dimethylchromen-3-yl)phenyl] acetate
SMILES: CCC1=C(c2ccc(OC(C)=O)cc2)C(C)(C)Oc2cc(OC(C)=O)ccc21
SELFIES: [C][C][C][=C][Branch1][P][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][=C][C][=C][Ring1][#Branch2][Ring2][Ring1][#Branch2]
InChI: InChI=1S/C23H24O5/c1-6-19-20-12-11-18(27-15(3)25)13-21(20)28-23(4,5)22(19)16-7-9-17(10-8-16)26-14(2)24/h7-13H,6H2,1-5H3
Topological polar surface area: 61.8
XLogP: 3.9
The molecule is an isothiocyanate that is phenyl isothiocyanate in which the hydrogen at the para- position has been replaced by a 4-nitroanilinyl group. It has a role as a schistosomicide drug. It is a C-nitro compound, an isothiocyanate and a secondary amino compound. It derives from a diphenylamine.
IUPAC name: 4-isothiocyanato-N-(4-nitrophenyl)aniline
SMILES: O=[N+]([O-])c1ccc(Nc2ccc(N=C=S)cc2)cc1
SELFIES: [O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][#C][N][C][=C][C][=C][Branch1][Ring2][N][=C][=S][C][=C][Ring1][=Branch2][C][=C][Ring1][S]
InChI: InChI=1S/C13H9N3O2S/c17-16(18)13-7-5-12(6-8-13)15-11-3-1-10(2-4-11)14-9-19/h1-8,15H
Topological polar surface area: 102.0
XLogP: 5.2
The molecule is a cholesteryl 6-O-acyl-beta-D-galactoside having hexanoyl as the 6-O-acyl group. It is a cholesteryl 6-O-acyl-beta-D-galactoside and a hexanoate ester.
IUPAC name: [(2R,3R,4S,5R,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl hexanoate
SMILES: CCCCCC(=O)OC[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H]([C@H](C)CCCC(C)C)[C@@]5(C)CC[C@@H]43)C2)[C@H](O)[C@@H](O)[C@H]1O
SELFIES: [C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][O][C@@H1][Branch2][Branch1][Branch1][O][C@H1][C][C][C@@][Branch1][C][C][C][=Branch2][Ring2][Branch1][=C][C][C@H1][C@@H1][C][C][C@H1][Branch1][=N][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C@@][Ring1][=N][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring2][Ring2][O]
InChI: InChI=1S/C39H66O7/c1-7-8-9-13-33(40)44-23-32-34(41)35(42)36(43)37(46-32)45-27-18-20-38(5)26(22-27)14-15-28-30-17-16-29(25(4)12-10-11-24(2)3)39(30,6)21-19-31(28)38/h14,24-25,27-32,34-37,41-43H,7-13,15-23H2,1-6H3/t25-,27+,28+,29-,30+,31+,32-,34+,35+,36-,37-,38+,39-/m1/s1
Topological polar surface area: 105.0
XLogP: 8.9
The molecule is an organic cation obtained by protonation of all five free amino groups of 6'''-oxoneomycin C; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a 6'''-oxoneomycin C.
IUPAC name: [(1S,2R,3R,4S,5R)-5-azaniumyl-2-[(2R,3R,4R,5S,6R)-3-azaniumyl-6-(azaniumylmethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-[(2S,3R,4S,5R)-4-[(2S,3R,4R,5S,6S)-3-azaniumyl-6-formyl-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxycyclohexyl]azanium
SMILES: [NH3+]C[C@H]1O[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](C=O)[C@@H](O)[C@H](O)[C@H]4[NH3+])[C@H]3O)[C@@H](O)[C@H]([NH3+])C[C@@H]2[NH3+])[C@H]([NH3+])[C@@H](O)[C@@H]1O
SELFIES: [NH3+1][C][C@H1][O][C@H1][Branch2][Branch1][#Branch2][O][C@H1][C@H1][Branch2][Ring2][=Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][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][NH3+1][C@H1][Ring2][Ring1][Ring1][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][NH3+1][C][C@@H1][Ring2][Ring1][=N][NH3+1][C@H1][Branch1][C][NH3+1][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][#Branch1][O]
InChI: InChI=1S/C23H43N5O14/c24-2-7-13(32)15(34)10(27)21(37-7)40-18-6(26)1-5(25)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(28)16(35)14(33)8(3-29)38-22/h3,5-23,30-36H,1-2,4,24-28H2/p+5/t5-,6+,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1
Topological polar surface area: 352.0
XLogP: -8.5
The molecule is a tertiary amino compound that is 3,4-dimethoxyphenylethylamine in which the hydrogens attached to the nitrogen are replaced by a methyl group and a 4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl group. It is a tertiary amino compound, an aromatic ether, a polyether and a nitrile.
IUPAC name: 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile
SMILES: COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C][C][N][Branch1][C][C][C][C][C][C][Branch1][Ring1][C][#N][Branch1][P][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][Branch1][C][C][C][C][=C][Ring2][Ring1][=N][O][C]
InChI: InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3
Topological polar surface area: 64.0
XLogP: 3.8
The molecule is an acetate salt with formula Pb(OAc)4. It is used as a selective oxidising agent in organic synthesis. It has a role as an oxidising agent. It is an acetate salt and a lead molecular entity. It contains a lead(4+) and an acetate.
IUPAC name: triacetyloxyplumbyl acetate
SMILES: CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].[Pb+4]
SELFIES: [C][C][=Branch1][C][=O][O-1].[C][C][=Branch1][C][=O][O-1].[C][C][=Branch1][C][=O][O-1].[C][C][=Branch1][C][=O][O-1].[Pb+4]
InChI: InChI=1S/4C2H4O2.Pb/c4*1-2(3)4;/h4*1H3,(H,3,4);/q;;;;+4/p-4
Topological polar surface area: 105.0
The molecule is a hexacosenoate that is the conjugate base of (9Z)-hexacosenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.
IUPAC name: (Z)-hexacos-9-enoate
SMILES: CCCCCCCCCCCCCCCC/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][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C26H50O2/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(27)28/h17-18H,2-16,19-25H2,1H3,(H,27,28)/p-1/b18-17-
Topological polar surface area: 40.1
XLogP: 12.2
The molecule is a dihydroxyanthraquinone having the two hydroxy substituents at the 1- and 4-positions; formally derived from anthraquinone by replacement of two hydrogen atoms by hydroxy groups It has a role as a dye.
IUPAC name: 1,4-dihydroxyanthracene-9,10-dione
SMILES: O=C1c2ccccc2C(=O)c2c(O)ccc(O)c21
SELFIES: [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][Branch1][C][O][=C][Ring1][Branch2][Ring1][P]
InChI: InChI=1S/C14H8O4/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-6,15-16H
Topological polar surface area: 74.6
XLogP: 3.7
The molecule is a phenolate anion that is the conjugate base of xanthogalenol, obtained by deprotonation of the 1-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a xanthogalenol.
IUPAC name: 3-hydroxy-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-5-methoxy-6-(3-methylbut-2-enyl)phenolate
SMILES: COc1cc(O)c(C(=O)/C=C/c2ccc([O-])cc2)c(O)c1CC=C(C)C
SELFIES: [C][O][C][=C][C][Branch1][C][O][=C][Branch2][Ring1][C][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][O-1][C][=C][Ring1][#Branch1][C][Branch1][C][O][=C][Ring2][Ring1][Ring1][C][C][=C][Branch1][C][C][C]
InChI: InChI=1S/C21H22O5/c1-13(2)4-10-16-19(26-3)12-18(24)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/p-1/b11-7+
Topological polar surface area: 89.8
XLogP: 5.7
The molecule is a 3beta-sterol that consists of 4beta-methylzymosterol in which the 4alpha-hydrogen is replaced by a carboxy group. It has a role as a Saccharomyces cerevisiae metabolite and a mouse metabolite. It derives from a zymosterol. It is a conjugate acid of a 4beta-methylzymosterol-4alpha-carboxylate.
IUPAC name: (3S,4S,5R,10S,13R,14R,17R)-3-hydroxy-4,10,13-trimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carboxylic acid
SMILES: CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@](C)(C(=O)O)[C@@H]1CC3
SELFIES: [C][C][Branch1][C][C][=C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C][=C][Branch1][=Branch2][C][C][C@][Ring1][=Branch2][Ring1][=Branch1][C][C@@][Branch1][C][C][C][C][C@H1][Branch1][C][O][C@@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Ring1][N][C][C][Ring2][Ring1][Ring2]
InChI: InChI=1S/C29H46O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h8,19,21-22,24-25,30H,7,9-17H2,1-6H3,(H,31,32)/t19-,21-,22+,24-,25+,27-,28-,29+/m1/s1
Topological polar surface area: 57.5
XLogP: 7.6