introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a nucleoside 3',5'-cyclic monophosphate analogue having imidazo[2,1-b]purin-4-one as the modified nucleobase. It is a nucleoside monophosphate analogue and an imidazopurine. It derives from a 3',5'-cyclic GMP.
IUPAC name: 1-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5H-imidazo[2,1-b]purin-4-one
SMILES: O=c1[nH]c2nccn2c2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O
SELFIES: [O][=C][NH1][C][=N][C][=C][N][Ring1][Branch1][C][=C][Ring1][=Branch2][N][=C][N][Ring1][Branch1][C@@H1][O][C@@H1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Ring1][Branch2][C@H1][Ring1][O][O]
InChI: InChI=1S/C12H12N5O7P/c18-7-8-5(3-22-25(20,21)24-8)23-11(7)17-4-14-6-9(19)15-12-13-1-2-16(12)10(6)17/h1-2,4-5,7-8,11,18H,3H2,(H,20,21)(H,13,15,19)/t5-,7-,8-,11-/m1/s1
Topological polar surface area: 150.0
XLogP: -2.6
The molecule is an organoiodine compound that is 2,4,6-triiodobenzoic acid substituted by an acetylamino group at position 3 and a (2-hydroxyethyl)carbamoyl group at position 5. It is used as a contrast medium. It has a role as a xenobiotic, an environmental contaminant and a radioopaque medium. It is a dicarboxylic acid monoamide, a member of acetamides, an organoiodine compound and a member of benzoic acids.
IUPAC name: 3-acetamido-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodobenzoic acid
SMILES: CC(O)=Nc1c(I)c(C(=O)O)c(I)c(C(O)=NCCO)c1I
SELFIES: [C][C][Branch1][C][O][=N][C][=C][Branch1][C][I][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][C][I][C][Branch1][=Branch2][C][Branch1][C][O][=N][C][C][O][=C][Ring1][P][I]
InChI: InChI=1S/C12H11I3N2O5/c1-4(19)17-10-8(14)5(11(20)16-2-3-18)7(13)6(9(10)15)12(21)22/h18H,2-3H2,1H3,(H,16,20)(H,17,19)(H,21,22)
Topological polar surface area: 116.0
XLogP: 1.2
The molecule is a pentahydroxyflavone having the five hydroxy groups placed at the 3-, 3'-, 4'-, 5- and 7-positions. It is one of the most abundant flavonoids in edible vegetables, fruit and wine. It has a role as an antibacterial agent, an antioxidant, a protein kinase inhibitor, an antineoplastic agent, an EC 1.10.99.2 [ribosyldihydronicotinamide dehydrogenase (quinone)] inhibitor, a plant metabolite, a phytoestrogen, a radical scavenger, a chelator and an Aurora kinase inhibitor. It is a pentahydroxyflavone and a 7-hydroxyflavonol. It is a conjugate acid of a quercetin-7-olate.
IUPAC name: 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
SMILES: O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
SELFIES: [O][=C][C][Branch1][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/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
Topological polar surface area: 127.0
XLogP: 1.5
The molecule is an icosanoid anion that is the conjugate base of (12R)-hydroxy-10,11-dihydroleukotriene E4, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an icosanoid anion and a dicarboxylic acid monoanion. It is a conjugate base of a (12R)-hydroxy-10,11-dihydroleukotriene E4.
IUPAC name: (5S,6R,7E,9E,12R,14Z)-6-[(2R)-2-azaniumyl-2-carboxylatoethyl]sulfanyl-5,12-dihydroxyicosa-7,9,14-trienoate
SMILES: CCCCC/C=C\C[C@@H](O)C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)O)[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@@H1][Branch1][N][S][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C23H39NO6S/c1-2-3-4-5-6-8-12-18(25)13-9-7-10-15-21(31-17-19(24)23(29)30)20(26)14-11-16-22(27)28/h6-10,15,18-21,25-26H,2-5,11-14,16-17,24H2,1H3,(H,27,28)(H,29,30)/p-1/b8-6-,9-7+,15-10+/t18-,19+,20+,21-/m1/s1
Topological polar surface area: 174.0
XLogP: 2.4
The molecule is a tyrosinyl radical. It derives from a L-tyrosine. It is a conjugate base of a L-tyrosinyl radical cation. It is an enantiomer of a D-tyrosinyl radical.
SMILES: N[C@@H](C[C]1C=CC(=O)C=C1)C(=O)O
SELFIES: [N][C@@H1][Branch1][=N][C][CH0][C][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H10NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8H,5,10H2,(H,12,13)/t8-/m0/s1
Topological polar surface area: 64.3
XLogP: -2.3
The molecule is a dipeptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Leu-Gly. Major species at pH 7.3. It has a role as a metabolite. It is a tautomer of a Leu-Gly.
IUPAC name: 2-[[(2S)-2-azaniumyl-4-methylpentanoyl]amino]acetate
SMILES: CC(C)C[C@H](N)C(O)=NCC(=O)O
SELFIES: [C][C][Branch1][C][C][C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H16N2O3/c1-5(2)3-6(9)8(13)10-4-7(11)12/h5-6H,3-4,9H2,1-2H3,(H,10,13)(H,11,12)/t6-/m0/s1
Topological polar surface area: 96.9
XLogP: -1.7
The molecule is a pyridinedicarboxylic acid carrying carboxy groups at positions 2 and 4. It is a conjugate acid of a lutidinate(1-).
IUPAC name: pyridine-2,4-dicarboxylic acid
SMILES: O=C(O)c1ccnc(C(=O)O)c1
SELFIES: [O][=C][Branch1][C][O][C][=C][C][=N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][=Branch2]
InChI: InChI=1S/C7H5NO4/c9-6(10)4-1-2-8-5(3-4)7(11)12/h1-3H,(H,9,10)(H,11,12)
Topological polar surface area: 87.5
XLogP: 0.2
The molecule is a monothiocarbamic ester that is carbamothioic S-acid substituted by two propyl groups at the nitrogen atom and a benzyl group at the the sulfur atom. It has a role as an environmental contaminant, a xenobiotic and a herbicide. It is a member of benzenes and a monothiocarbamic ester.
IUPAC name: S-benzyl N,N-dipropylcarbamothioate
SMILES: CCCN(CCC)C(=O)SCc1ccccc1
SELFIES: [C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C14H21NOS/c1-3-10-15(11-4-2)14(16)17-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3
Topological polar surface area: 45.6
XLogP: 3.9
The molecule is a depsipeptide isolated from Jaspis splendens. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a depsipeptide, a member of indoles, an organobromine compound and a member of phenols.
IUPAC name: (3R)-3-[[(2R)-3-(2-bromo-1H-indol-3-yl)-2-[[(2S)-2-[[(E,2S,6R,8S)-8-hydroxy-2,4,6-trimethylnon-4-enoyl]amino]propanoyl]-methylamino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILES: C/C(=C\[C@H](C)C[C@H](C)O)C[C@H](C)C(O)=N[C@@H](C)C(=O)N(C)[C@H](Cc1c(Br)[nH]c2ccccc12)C(O)=N[C@H](CC(=O)O)c1ccc(O)cc1
SELFIES: [C][/C][=Branch1][N][=C][\C@H1][Branch1][C][C][C][C@H1][Branch1][C][C][O][C][C@H1][Branch1][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][Branch2][Ring1][C][C][C][=C][Branch1][C][Br][NH1][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][Branch1][C][O][=N][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C36H47BrN4O7/c1-20(15-21(2)17-23(4)42)16-22(3)34(46)38-24(5)36(48)41(6)31(18-28-27-9-7-8-10-29(27)39-33(28)37)35(47)40-30(19-32(44)45)25-11-13-26(43)14-12-25/h7-15,21-24,30-31,39,42-43H,16-19H2,1-6H3,(H,38,46)(H,40,47)(H,44,45)/b20-15+/t21-,22-,23-,24-,30+,31+/m0/s1
Topological polar surface area: 172.0
XLogP: 5.4
The molecule is a trisaccharide consisting of a beta-D-glucose residue linked (1->3) to a beta-D-glucuronosyl residue, which is in turn linked (1->4) to a beta-D-glucose at the reducing end.
IUPAC name: (2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-2-carboxylic acid
SMILES: O=C(O)[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O
SELFIES: [O][=C][Branch1][C][O][C@H1][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][C@H1][Branch1][C][O][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@@H1][Ring2][Ring1][#C][O]
InChI: InChI=1S/C18H30O17/c19-1-3-5(21)6(22)9(25)17(32-3)34-13-10(26)14(15(28)29)35-18(11(13)27)33-12-4(2-20)31-16(30)8(24)7(12)23/h3-14,16-27,30H,1-2H2,(H,28,29)/t3-,4-,5-,6+,7-,8-,9-,10+,11-,12-,13+,14+,16-,17+,18-/m1/s1
Topological polar surface area: 286.0
XLogP: -6.1
The molecule is a hydrate that is the dihydrate form of magnesium dichloride. It is a hydrate, an inorganic chloride and a magnesium halide. It contains a magnesium dichloride.
IUPAC name: magnesium;dichloride;dihydrate
SMILES: O.O.[Cl-].[Cl-].[Mg+2]
SELFIES: [O].[O].[Cl-1].[Cl-1].[Mg+2]
InChI: InChI=1S/2ClH.Mg.2H2O/h2*1H;;2*1H2/q;;+2;;/p-2
Topological polar surface area: 2.0
The molecule is a member of the class of mastopyrans that is a 14-amino acid polypeptide comprising isoleucyl, asparaginyl, tryptophyl, lysyl, glycyl, isoleucyl, alanyl, alanyl, methionyl, alanyl, lysyl, lysyl, leucyl, and leucinamide residues coupled in sequence. It is the major active component of the venom of the hornet Vespa velutina and causes degranulation of mast cells. It exhibits antimicrobial activity against both Gram-positive and -negative bacteria as well as haemolytic activity on chicken, human and sheep erythrocytes. It has a role as an antibacterial agent. It is a member of mastoparans and a peptidyl amide.
IUPAC name: (2S)-N-[(2S)-1-[[(2S)-6-amino-1-[[2-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]butanediamide
SMILES: CC[C@H](C)[C@H](N)C(O)=N[C@@H](CC(=N)O)C(O)=N[C@@H](Cc1c[nH]c2ccccc12)C(O)=N[C@@H](CCCCN)C(O)=NCC(O)=N[C@H](C(O)=N[C@@H](C)C(O)=N[C@@H](C)C(O)=N[C@@H](CCSC)C(O)=N[C@@H](C)C(O)=N[C@@H](CCCCN)C(O)=N[C@@H](CCCCN)C(O)=N[C@@H](CC(C)C)C(O)=N[C@@H](CC(C)C)C(=N)O)[C@@H](C)CC
SELFIES: [C][C][C@H1][Branch1][C][C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=N][O][C][Branch1][C][O][=N][C@@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C@H1][Branch2][Branch2][Ring1][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][Branch1][C][C][S][C][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=N][O][C@@H1][Branch1][C][C][C][C]
InChI: InChI=1S/C73H126N20O15S/c1-13-41(7)59(78)72(107)92-56(36-57(77)94)71(106)91-55(35-46-37-80-48-24-16-15-23-47(46)48)70(105)87-49(25-17-20-29-74)65(100)81-38-58(95)93-60(42(8)14-2)73(108)84-43(9)62(97)82-44(10)63(98)86-52(28-32-109-12)66(101)83-45(11)64(99)85-50(26-18-21-30-75)67(102)88-51(27-19-22-31-76)68(103)90-54(34-40(5)6)69(104)89-53(61(79)96)33-39(3)4/h15-16,23-24,37,39-45,49-56,59-60,80H,13-14,17-22,25-36,38,74-76,78H2,1-12H3,(H2,77,94)(H2,79,96)(H,81,100)(H,82,97)(H,83,101)(H,84,108)(H,85,99)(H,86,98)(H,87,105)(H,88,102)(H,89,104)(H,90,103)(H,91,106)(H,92,107)(H,93,95)/t41-,42-,43-,44-,45-,49-,50-,51-,52-,53-,54-,55-,56-,59-,60-/m0/s1
Topological polar surface area: 610.0
XLogP: 0.4
The molecule is an N-(2-naphthyl)carboxamide obtained by formal condensation of the carboxy group of L-alanyl-L-alanine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide and a dipeptide.
IUPAC name: (2S)-2-amino-N-[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]propanamide
SMILES: C[C@H](N)C(O)=N[C@@H](C)C(O)=Nc1ccc2ccccc2c1
SELFIES: [C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][Branch1][C][O][=N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]
InChI: InChI=1S/C16H19N3O2/c1-10(17)15(20)18-11(2)16(21)19-14-8-7-12-5-3-4-6-13(12)9-14/h3-11H,17H2,1-2H3,(H,18,20)(H,19,21)/t10-,11-/m0/s1
Topological polar surface area: 84.2
XLogP: 1.6
The molecule is an ultra-long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-octacos-2-enoic acid. It is a trans-2-enoyl-CoA, a monounsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a trans-2-octacosenoyl-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] (E)-octacos-2-enethioate
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC/C=C/C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C][=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/C49H88N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-40(58)77-33-32-51-39(57)30-31-52-47(61)44(60)49(2,3)35-70-76(67,68)73-75(65,66)69-34-38-43(72-74(62,63)64)42(59)48(71-38)56-37-55-41-45(50)53-36-54-46(41)56/h28-29,36-38,42-44,48,59-60H,4-27,30-35H2,1-3H3,(H,51,57)(H,52,61)(H,65,66)(H,67,68)(H2,50,53,54)(H2,62,63,64)/b29-28+/t38-,42-,43-,44+,48-/m1/s1
Topological polar surface area: 389.0
XLogP: 8.1
The molecule is a glycol that is butane-1,4-diol substituted at the 2- and 3-positions by (1,3-benzodioxol-5-yl)methyl groups (the R,R-configuration). It is a lignan, a member of butanediols, a glycol and a member of benzodioxoles.
IUPAC name: (2R,3R)-2,3-bis(1,3-benzodioxol-5-ylmethyl)butane-1,4-diol
SMILES: OC[C@H](Cc1ccc2c(c1)OCO2)[C@H](CO)Cc1ccc2c(c1)OCO2
SELFIES: [O][C][C@H1][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C@H1][Branch1][Ring1][C][O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1]
InChI: InChI=1S/C20H22O6/c21-9-15(5-13-1-3-17-19(7-13)25-11-23-17)16(10-22)6-14-2-4-18-20(8-14)26-12-24-18/h1-4,7-8,15-16,21-22H,5-6,9-12H2/t15-,16-/m0/s1
Topological polar surface area: 77.4
XLogP: 2.9
The molecule is a dicarboxylic acid that is ibuprofen in which one of the methyl groups in the isobutyl portion has been converted to the corresponding carboxylic acid. It has a role as a drug metabolite. It derives from an ibuprofen. It is a conjugate acid of a carboxyibuprofen anion and a carboxyibuprofen(2-).
IUPAC name: 3-[4-(1-carboxyethyl)phenyl]-2-methylpropanoic acid
SMILES: CC(Cc1ccc(C(C)C(=O)O)cc1)C(=O)O
SELFIES: [C][C][Branch2][Ring1][Branch1][C][C][=C][C][=C][Branch1][#Branch2][C][Branch1][C][C][C][=Branch1][C][=O][O][C][=C][Ring1][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C13H16O4/c1-8(12(14)15)7-10-3-5-11(6-4-10)9(2)13(16)17/h3-6,8-9H,7H2,1-2H3,(H,14,15)(H,16,17)
Topological polar surface area: 74.6
XLogP: 2.2
The molecule is an alkylammonium sulfate salt obtained by combining amantadine and sulfuric acid in a 2:1 ratio. Used as an antiviral and antiparkinson drug. It has a role as an antiparkinson drug, an antiviral drug, a dopaminergic agent, a NMDA receptor antagonist and a non-narcotic analgesic. It contains an adamantan-1-aminium.
IUPAC name: adamantan-1-amine;sulfuric acid
SMILES: NC12CC3CC(CC(C3)C1)C2.NC12CC3CC(CC(C3)C1)C2.O=S(=O)(O)O
SELFIES: [N][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2].[N][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2].[O][=S][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/2C10H17N.H2O4S/c2*11-10-4-7-1-8(5-10)3-9(2-7)6-10;1-5(2,3)4/h2*7-9H,1-6,11H2;(H2,1,2,3,4)
Topological polar surface area: 135.0
The molecule is an aryl sulfate that is 4-acetylphenol in which the phenolic hydrogen has been replaced by a sulfo group. It is an aryl sulfate and a member of acetophenones. It derives from a 4'-hydroxyacetophenone. It is a conjugate acid of a 4-acetylphenyl sulfate.
IUPAC name: (4-acetylphenyl) hydrogen sulfate
SMILES: CC(=O)c1ccc(OS(=O)(=O)O)cc1
SELFIES: [C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][O]
InChI: InChI=1S/C8H8O5S/c1-6(9)7-2-4-8(5-3-7)13-14(10,11)12/h2-5H,1H3,(H,10,11,12)
Topological polar surface area: 89.0
XLogP: 0.8
The molecule is a triblock copolymer composed of a central hydrophobic chain of poly(propylene oxide) (70 units) flanked by two hydrophilic chains of poly(ethylene oxide) (20 units each). A polymer with the formula HO[CH2CH2O]2O[CH2CH(CH3)O]70[CH2CH2O]2OH. It has a role as a nonionic surfactant.
IUPAC name: 2-[2-(2-hydroxyethoxy)propoxy]ethanol
SMILES: CC(COCCO)OCCO
SELFIES: [C][C][Branch1][=Branch1][C][O][C][C][O][O][C][C][O]
InChI: InChI=1S/C7H16O4/c1-7(11-5-3-9)6-10-4-2-8/h7-9H,2-6H2,1H3
Topological polar surface area: 58.9
XLogP: -1.0
The molecule is a guaiacyl lignin that is ferulic acid in which the phenolic hydrogen is replaced by a sulfoguaiacylglycerol group. It is found in Arabidopsis thaliana. It has a role as a plant metabolite. It is a guaiacyl lignin, a monomethoxybenzene, a primary alcohol, a secondary alcohol, an aryl sulfate and a methoxycinnamic acid. It derives from a guaiacylglycerol and a ferulic acid.
IUPAC name: (E)-3-[4-[1,3-dihydroxy-1-(3-methoxy-4-sulfooxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]prop-2-enoic acid
SMILES: COc1cc(/C=C/C(=O)O)ccc1OC(CO)C(O)c1ccc(OS(=O)(=O)O)c(OC)c1
SELFIES: [C][O][C][=C][C][Branch1][Branch2][/C][=C][/C][=Branch1][C][=O][O][=C][C][=C][Ring1][O][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][=C][C][=C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][Branch1][Ring1][O][C][=C][Ring1][=N]
InChI: InChI=1S/C20H22O11S/c1-28-16-9-12(4-8-19(22)23)3-6-14(16)30-18(11-21)20(24)13-5-7-15(17(10-13)29-2)31-32(25,26)27/h3-10,18,20-21,24H,11H2,1-2H3,(H,22,23)(H,25,26,27)/b8-4+
Topological polar surface area: 177.0
XLogP: 1.1
The molecule is a phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of isodecanol. It has a role as a human xenobiotic metabolite, a bacterial xenobiotic metabolite and a rat metabolite.
IUPAC name: 2-(8-methylnonoxycarbonyl)benzoic acid
SMILES: CC(C)CCCCCCCOC(=O)c1ccccc1C(=O)O
SELFIES: [C][C][Branch1][C][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C18H26O4/c1-14(2)10-6-4-3-5-9-13-22-18(21)16-12-8-7-11-15(16)17(19)20/h7-8,11-12,14H,3-6,9-10,13H2,1-2H3,(H,19,20)
Topological polar surface area: 63.6
XLogP: 6.1
The molecule is a diterpenoid that is ent-cassa-12,15-diene in which the methylene hydrogens at position 2 have been replaced by a keto group. It has a role as a plant metabolite. It is a diterpenoid and a cyclic terpene ketone. It derives from a hydride of an ent-cassa-12,15-diene.
IUPAC name: (4aS,4bR,8S,8aR,10aR)-7-ethenyl-1,1,4a,8-tetramethyl-4,4b,5,8,8a,9,10,10a-octahydro-2H-phenanthren-3-one
SMILES: C=CC1=CC[C@@H]2[C@H](CC[C@@H]3C(C)(C)CC(=O)C[C@@]23C)[C@@H]1C
SELFIES: [C][=C][C][=C][C][C@@H1][C@H1][Branch2][Ring1][#Branch1][C][C][C@@H1][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][C@@][Ring1][=N][Ring1][=Branch2][C][C@@H1][Ring2][Ring1][C][C]
InChI: InChI=1S/C20H30O/c1-6-14-7-9-17-16(13(14)2)8-10-18-19(3,4)11-15(21)12-20(17,18)5/h6-7,13,16-18H,1,8-12H2,2-5H3/t13-,16-,17-,18-,20+/m1/s1
Topological polar surface area: 17.1
XLogP: 5.0
The molecule is a hopanoid that is hopane substituted by hydroxy groups at positions 3, 15 and 22 respectively (the (3beta,15alpha-stereoisomer). It has been isolated from Hypocrella species. It has a role as a fungal metabolite. It is a hopanoid, a triol and a pentacyclic triterpenoid.
IUPAC name: (3S,3aS,5S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-5,9-diol
SMILES: CC(C)(O)[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)[C@@H](O)C[C@@H]12
SELFIES: [C][C][Branch1][C][C][Branch1][C][O][C@H1][C][C][C@][Branch1][C][C][C@H1][C][C][C@@H1][C@@][Branch1][C][C][C][C][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch2][C][C][C@@][Ring1][=C][Branch1][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@@H1][Branch1][C][O][C][C@@H1][Ring2][Ring1][=N][Ring2][Ring1][#Branch2]
InChI: InChI=1S/C30H52O3/c1-25(2)20-12-16-29(7)21(28(20,6)15-13-23(25)31)9-10-22-27(5)14-11-18(26(3,4)33)19(27)17-24(32)30(22,29)8/h18-24,31-33H,9-17H2,1-8H3/t18-,19-,20-,21+,22+,23-,24-,27-,28-,29+,30-/m0/s1
Topological polar surface area: 60.7
XLogP: 7.0
The molecule is a naphthalenetetrol that is naphthalene which is substituted by hydroxy groups at postions 1, 2, 4, and 8. Also known as naphthalene-1,3,4,5-tetrol. It is a naphthalenetetrol and a naphthohydroquinone.
IUPAC name: naphthalene-1,2,4,8-tetrol
SMILES: Oc1cc(O)c2cccc(O)c2c1O
SELFIES: [O][C][=C][C][Branch1][C][O][=C][C][=C][C][=C][Branch1][C][O][C][Ring1][#Branch1][=C][Ring1][N][O]
InChI: InChI=1S/C10H8O4/c11-6-3-1-2-5-7(12)4-8(13)10(14)9(5)6/h1-4,11-14H
Topological polar surface area: 80.9
XLogP: 2.3
The molecule is a beta-amino-acid anion that is the conjugate base of beta-alanine. It has a role as a fundamental metabolite. It is a conjugate base of a beta-alanine.
IUPAC name: 3-aminopropanoate
SMILES: NCCC(=O)[O-]
SELFIES: [N][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)/p-1
Topological polar surface area: 66.2
XLogP: -2.4
The molecule is an alpha-amino-acid anion that is the conjugate base of (2S,5S)-5-carboxymethylproline, obtained by deprotonation of the two carboxy groups and protonation of the endocyclic amino group. It is a conjugate base of a (5S)-5-(carboxymethyl)-L-proline.
IUPAC name: (2S,5S)-5-(carboxylatomethyl)pyrrolidin-1-ium-2-carboxylate
SMILES: O=C([O-])C[C@@H]1CC[C@@H](C(=O)O)N1
SELFIES: [O][=C][Branch1][C][O-1][C][C@@H1][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][Ring1][Branch2]
InChI: InChI=1S/C7H11NO4/c9-6(10)3-4-1-2-5(8-4)7(11)12/h4-5,8H,1-3H2,(H,9,10)(H,11,12)/p-1/t4-,5-/m0/s1
Topological polar surface area: 96.9
XLogP: -1.5