introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an organic cation obtained by protonation of the tertiary amino group of nelfinavir. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a nelfinavir.
IUPAC name: (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-3-carboxamide
SMILES: Cc1c(O)cccc1C(O)=[NH+][C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(O)=NC(C)(C)C
SELFIES: [C][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][Branch1][C][O][=NH1+1][C@@H1][Branch1][O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][N][C][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][C@H1][Ring1][#Branch2][C][Branch1][C][O][=N][C][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/p+1/t22-,23+,26-,27-,29+/m0/s1
Topological polar surface area: 128.0
XLogP: 5.7
The molecule is a macrolide antibiotic produced by various Streptomyces species that is used to treat toxoplasmosis and various other infections of soft tissues. It has a role as a bacterial metabolite, an antibacterial drug and an antimicrobial agent. It is a macrolide, an ether, an aldehyde, a disaccharide derivative and a tertiary amino compound.
IUPAC name: 2-[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-[(2R,5S,6S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-4-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
SMILES: CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O[C@H]2CC[C@H](N(C)C)[C@H](C)O2)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1O
SELFIES: [C][O][C@@H1][C@@H1][Branch2][Ring2][=C][O][C@@H1][O][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][=Branch1][O][C@H1][C][C@@][Branch1][C][C][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][#Branch2][C@H1][Branch1][=Branch1][N][Branch1][C][C][C][C@H1][Ring2][Ring1][Branch1][O][C@@H1][Branch1][Ring2][C][C][=O][C][C@@H1][Branch1][C][C][C@@H1][Branch2][Ring1][Ring2][O][C@H1][C][C][C@H1][Branch1][=Branch1][N][Branch1][C][C][C][C@H1][Branch1][C][C][O][Ring1][#Branch2][/C][=C][/C][=C][/C][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][C][C@H1][Ring2][Branch1][Branch2][O]
InChI: InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3/b13-12+,16-14+/t24-,25-,26+,27-,28+,29+,30+,31-,32+,34+,35+,36-,37-,38-,39+,40+,41+,42+,43-/m1/s1
Topological polar surface area: 195.0
XLogP: 2.1
The molecule is a 2-pyranone in which the hydrogens at positions 4 and 6 of 2H-pyran-2-one are replaced by hydroxy and nonadecyl groups respectively. It is a member of 2-pyranones and a heteroaryl hydroxy compound.
IUPAC name: 4-hydroxy-6-nonadecylpyran-2-one
SMILES: CCCCCCCCCCCCCCCCCCCc1cc(O)cc(=O)o1
SELFIES: [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][=C][C][=Branch1][C][=O][O][Ring1][Branch2]
InChI: InChI=1S/C24H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-20-22(25)21-24(26)27-23/h20-21,25H,2-19H2,1H3
Topological polar surface area: 46.5
XLogP: 10.0
The molecule is a steroid phosphate oxoanion which is the dianion obtained by the deprotonation of the phosphate OH groups of prednisolone phosphate. It is a conjugate base of a prednisolone phosphate.
IUPAC name: [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] phosphate
SMILES: C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COP(=O)([O-])[O-]
SELFIES: [C][C@][C][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C@@H1][Branch1][C][O][C][C@@][Branch1][C][C][C@H1][Ring1][Branch2][C][C][C@][Ring1][=Branch1][Branch1][C][O][C][=Branch1][C][=O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C21H29O8P/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19/h5,7,9,14-16,18,23,25H,3-4,6,8,10-11H2,1-2H3,(H2,26,27,28)/p-2/t14-,15-,16-,18+,19-,20-,21-/m0/s1
Topological polar surface area: 147.0
XLogP: -0.2
The molecule is a carnitinium that is the conjugate acid of (S)-carnitine. It has a role as a human metabolite and a mouse metabolite. It is a conjugate acid of a (S)-carnitine. It is an enantiomer of a (R)-carnitinium.
IUPAC name: [(2S)-3-carboxy-2-hydroxypropyl]-trimethylazanium
SMILES: C[N+](C)(C)C[C@@H](O)CC(=O)O
SELFIES: [C][N+1][Branch1][C][C][Branch1][C][C][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m0/s1
Topological polar surface area: 57.5
XLogP: -0.8
The molecule is an organosulfonate oxoanion that is the conjugate base of Cy3-bifunctional dye zwitterion. It is a Cy3 dye and an organosulfonate oxoanion. It is a conjugate base of a Cy3-bifunctional dye zwitterion.
IUPAC name: (2E)-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(E)-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate
SMILES: CC1(C)C(=CC=CC2=[N+](CCCCCC(=O)ON3C(=O)CCC3=O)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)N(CCCCCC(=O)ON2C(=O)CCC2=O)c2ccc(S(=O)(=O)[O-])cc21
SELFIES: [C][C][Branch1][C][C][C][=Branch2][Branch1][Branch2][=C][C][=C][C][=N+1][Branch2][Ring1][=Branch1][C][C][C][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][=O][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][C][Ring2][Ring1][N][Branch1][C][C][C][N][Branch2][Ring1][=Branch1][C][C][C][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][=O][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][Ring2][Branch1][=C]
InChI: InChI=1S/C43H50N4O14S2/c1-42(2)30-26-28(62(54,55)56)16-18-32(30)44(24-9-5-7-14-40(52)60-46-36(48)20-21-37(46)49)34(42)12-11-13-35-43(3,4)31-27-29(63(57,58)59)17-19-33(31)45(35)25-10-6-8-15-41(53)61-47-38(50)22-23-39(47)51/h11-13,16-19,26-27H,5-10,14-15,20-25H2,1-4H3,(H-,54,55,56,57,58,59)/p-1
Topological polar surface area: 265.0
XLogP: 2.9
The molecule is an N-{4-[2-ethyl-1-(1H-1,2,4-triazol-1-yl)butyl]phenyl}-1,3-benzothiazol-2-amine that is the (R)-enantiomer of talarozole. The racemate is used for the treatment of keratinization disorders, psoriasis and acne. It is an enantiomer of a (S)-talarozole.
IUPAC name: N-[4-[(1R)-2-ethyl-1-(1,2,4-triazol-1-yl)butyl]phenyl]-1,3-benzothiazol-2-amine
SMILES: CCC(CC)[C@H](c1ccc(Nc2nc3ccccc3s2)cc1)n1cncn1
SELFIES: [C][C][C][Branch1][Ring1][C][C][C@H1][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][#C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=C][Ring1][S][N][C][=N][C][=N][Ring1][Branch1]
InChI: InChI=1S/C21H23N5S/c1-3-15(4-2)20(26-14-22-13-23-26)16-9-11-17(12-10-16)24-21-25-18-7-5-6-8-19(18)27-21/h5-15,20H,3-4H2,1-2H3,(H,24,25)/t20-/m1/s1
Topological polar surface area: 83.9
XLogP: 6.0
The molecule is a steroid sulfate obtained by the formal condensation of hydroxy group at position 21 of cortisol with sulfuric acid. It has a role as a human metabolite. It is a steroid sulfate, an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 20-oxo steroid, a 3-oxo-Delta(4) steroid, a tertiary alpha-hydroxy ketone and a cortisol ester. It is a conjugate acid of a cortisol 21-sulfate(1-).
IUPAC name: [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] hydrogen sulfate
SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COS(=O)(=O)O
SELFIES: [C][C@][C][C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C@@H1][Branch1][C][O][C][C@@][Branch1][C][C][C@H1][Ring1][Branch2][C][C][C@][Ring1][=Branch1][Branch1][C][O][C][=Branch1][C][=O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O]
InChI: InChI=1S/C21H30O8S/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19/h9,14-16,18,23,25H,3-8,10-11H2,1-2H3,(H,26,27,28)/t14-,15-,16-,18+,19-,20-,21-/m0/s1
Topological polar surface area: 147.0
XLogP: 0.7
The molecule is a member of the class of dibenzofurans that is dibenzo[b,d]furan substituted by chloro groups at positions 2 and 8 and a hydroxy group at position 3. It is a member of dibenzofurans, an organochlorine compound and a member of phenols. It derives from a hydride of a dibenzofuran.
IUPAC name: 2,8-dichlorodibenzofuran-3-ol
SMILES: Oc1cc2oc3ccc(Cl)cc3c2cc1Cl
SELFIES: [O][C][=C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][C][=C][Ring1][=C][Cl]
InChI: InChI=1S/C12H6Cl2O2/c13-6-1-2-11-7(3-6)8-4-9(14)10(15)5-12(8)16-11/h1-5,15H
Topological polar surface area: 33.4
XLogP: 5.3
The molecule is a 6,8-difluoro-4-(pyridin-3-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline that has 3aS,4R,9bR configuration. It is the most active stereoisomer of golgicide A. It has a role as a cis-Golgi ArfGEF GBF inhibitor. It is an enantiomer of a (3aR,4S,9bS)-golgicide A.
IUPAC name: (3aS,4R,9bR)-6,8-difluoro-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILES: Fc1cc(F)c2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1cccnc1)N2
SELFIES: [F][C][=C][C][Branch1][C][F][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][C@@H1][C][=C][C][C@@H1][Ring1][Branch1][C@H1][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Ring1][S]
InChI: InChI=1S/C17H14F2N2/c18-11-7-14-12-4-1-5-13(12)16(10-3-2-6-20-9-10)21-17(14)15(19)8-11/h1-4,6-9,12-13,16,21H,5H2/t12-,13+,16+/m1/s1
Topological polar surface area: 24.9
XLogP: 3.5
The molecule is a dipeptide formed from two L-glutamine residues. It has a role as a Mycoplasma genitalium metabolite. It derives from a L-glutamine.
IUPAC name: (2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoic acid
SMILES: N=C(O)CC[C@H](N=C(O)[C@@H](N)CCC(=N)O)C(=O)O
SELFIES: [N][=C][Branch1][C][O][C][C][C@H1][Branch1][P][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][C][=Branch1][C][=N][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C10H18N4O5/c11-5(1-3-7(12)15)9(17)14-6(10(18)19)2-4-8(13)16/h5-6H,1-4,11H2,(H2,12,15)(H2,13,16)(H,14,17)(H,18,19)/t5-,6-/m0/s1
Topological polar surface area: 179.0
XLogP: -6.4
The molecule is a 3-oxo-fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (9Z,12Z,15Z,18Z)-3-oxotetracosatetraenoyl-CoA. It is a conjugate base of a (9Z,12Z,15Z,18Z)-3-oxotetracosatetraenoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-[(9Z,12Z,15Z,18Z)-3-oxotetracosa-9,12,15,18-tetraenoyl]sulfanylethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)CC(=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][=Branch1][C][=O][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]
InChI: InChI=1S/C45H72N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h8-9,11-12,14-15,17-18,31-32,34,38-40,44,56-57H,4-7,10,13,16,19-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-4/b9-8-,12-11-,15-14-,18-17-/t34-,38-,39-,40+,44-/m1/s1
Topological polar surface area: 417.0
XLogP: 1.5
The molecule is a quercetin bissulfate having the sulfo groups at the 3- and 4'-positions. It is a trihydroxyflavone and a quercetin bissulfate. It is a conjugate acid of a quercetin-7-olate 3,4'-bissulfate(3-).
IUPAC name: [5,7-dihydroxy-2-(3-hydroxy-4-sulfooxyphenyl)-4-oxochromen-3-yl] hydrogen sulfate
SMILES: O=c1c(OS(=O)(=O)O)c(-c2ccc(OS(=O)(=O)O)c(O)c2)oc2cc(O)cc(O)c12
SELFIES: [O][=C][C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Branch2][Ring1][#Branch1][C][=C][C][=C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][Branch1][C][O][=C][Ring1][N][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][=N][Ring1][Branch2]
InChI: InChI=1S/C15H10O13S2/c16-7-4-9(18)12-11(5-7)26-14(15(13(12)19)28-30(23,24)25)6-1-2-10(8(17)3-6)27-29(20,21)22/h1-5,16-18H,(H,20,21,22)(H,23,24,25)
Topological polar surface area: 231.0
XLogP: 1.0
The molecule is the fragment of coenzyme F420 remaining after formal hydrolytic removal of all of the glutamate residues. It is a monocarboxylic acid, a dialkyl phosphate, a ribitol phosphate and a member of pyrimidoquinolines. It derives from a 2-phospho-L-lactic acid. It is a conjugate acid of a F420-0(2-) and a F420-0(3-).
IUPAC name: (2S)-2-[hydroxy-[(2R,3S,4S)-2,3,4-trihydroxy-5-(2,4,8-trioxo-1H-pyrimido[4,5-b]quinolin-10-yl)pentoxy]phosphoryl]oxypropanoic acid
SMILES: C[C@H](OP(=O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(=O)ccc-2cc2c(O)nc(O)nc21)C(=O)O
SELFIES: [C][C@H1][Branch2][Branch1][Branch1][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][N][C][=C][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][=C][C][=C][Branch1][C][O][N][=C][Branch1][C][O][N][=C][Ring1][Branch2][Ring1][P][C][=Branch1][C][=O][O]
InChI: InChI=1S/C19H22N3O12P/c1-8(18(28)29)34-35(31,32)33-7-14(25)15(26)13(24)6-22-12-5-10(23)3-2-9(12)4-11-16(22)20-19(30)21-17(11)27/h2-5,8,13-15,24-26H,6-7H2,1H3,(H,28,29)(H,31,32)(H2,20,21,27,30)/t8-,13-,14+,15-/m0/s1
Topological polar surface area: 232.0
XLogP: -3.5
The molecule is an organofluorine compound comprising salicylic acid having a 2,4-difluorophenyl group at the 5-position. It has a role as a non-steroidal anti-inflammatory drug and a non-narcotic analgesic. It is an organofluorine compound and a monohydroxybenzoic acid. It derives from a salicylic acid and a 1,3-difluorobenzene.
IUPAC name: 5-(2,4-difluorophenyl)-2-hydroxybenzoic acid
SMILES: O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O
SELFIES: [O][=C][Branch1][C][O][C][=C][C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=C][C][=C][Ring1][=C][O]
InChI: InChI=1S/C13H8F2O3/c14-8-2-3-9(11(15)6-8)7-1-4-12(16)10(5-7)13(17)18/h1-6,16H,(H,17,18)
Topological polar surface area: 57.5
XLogP: 4.4
The molecule is a sphingomyelin d18:1 in which the N-acyl group is specified as (15Z)-tetracosenoyl. It has a role as a mouse metabolite. It is a sphingomyelin 42:2, a sphingomyelin d18:1 and a N-tetracosenoylsphingosine-1-phosphocholine. It derives from a (15Z)-tetracosenoic acid.
IUPAC name: [(E,2S,3R)-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCC/C=C\CCCCCCCCCCCCCC(O)=N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)/C=C/CCCCCCCCCCCCC
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][=N][C@@H1][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C@H1][Branch1][C][O][/C][=C][/C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C47H93N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-47(51)48-45(44-55-56(52,53)54-43-42-49(3,4)5)46(50)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2/h20-21,38,40,45-46,50H,6-19,22-37,39,41-44H2,1-5H3,(H-,48,51,52,53)/b21-20-,40-38+/t45-,46+/m0/s1
Topological polar surface area: 108.0
XLogP: 15.7
The molecule is a zwitterion obtained by transfer of a proton from the phenol to the amino group of 3-nitrotyramine; major species at pH 7.3 It is a tautomer of a 3-nitrotyramine.
IUPAC name: 4-(2-azaniumylethyl)-2-nitrophenolate
SMILES: NCCc1ccc(O)c([N+](=O)[O-])c1
SELFIES: [N][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2]
InChI: InChI=1S/C8H10N2O3/c9-4-3-6-1-2-8(11)7(5-6)10(12)13/h1-2,5,11H,3-4,9H2
Topological polar surface area: 96.5
XLogP: 1.4
The molecule is an acyl-CoA oxoanion arising from deprotonation of phosphate, diphosphate and carboxylic acid functions of 2,3-dehydroadipyl-CoA. It is a conjugate base of a (Z)-2,3-dehydroadipoyl-CoA.
IUPAC name: (Z)-6-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonatooxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-6-oxohex-4-enoate
SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)/C=C\CCC(=O)[O-]
SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@@H1][Branch1][C][O][C][Branch1][C][O-1][=N][C][C][C][Branch1][C][O-1][=N][C][C][S][C][=Branch1][C][=O][/C][=C][\C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C27H42N7O19P3S/c1-27(2,22(40)25(41)30-8-7-16(35)29-9-10-57-18(38)6-4-3-5-17(36)37)12-50-56(47,48)53-55(45,46)49-11-15-21(52-54(42,43)44)20(39)26(51-15)34-14-33-19-23(28)31-13-32-24(19)34/h4,6,13-15,20-22,26,39-40H,3,5,7-12H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/p-5/b6-4-/t15-,20-,21-,22+,26-/m1/s1
Topological polar surface area: 440.0
XLogP: -5.1
The molecule is a fumonisin with formula C34H59NO14, originally isolated from Aspergillus niger and also found in unprocessed coffee beans. It has a role as an Aspergillus metabolite. It is a fumonisin, a triol and a primary amino compound.
IUPAC name: (2R)-2-[2-[(5R,6R,7S,9S,18R,19S)-19-amino-6-[(3R)-3,4-dicarboxybutanoyl]oxy-16,17,18-trihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid
SMILES: CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)CCCCCCC(O)C(O)[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O
SELFIES: [C][C][C][C][C@@H1][Branch1][C][C][C@@H1][Branch2][Ring1][Branch1][O][C][=Branch1][C][=O][C][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][=N][C][C@@H1][Branch1][C][C][C][C][C][C][C][C][C][Branch1][C][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][C][N][O][C][=Branch1][C][=O][C][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C34H59NO15/c1-5-6-12-20(3)32(50-29(42)18-23(34(47)48)16-27(39)40)25(49-28(41)17-22(33(45)46)15-26(37)38)14-19(2)11-9-7-8-10-13-24(36)31(44)30(43)21(4)35/h19-25,30-32,36,43-44H,5-18,35H2,1-4H3,(H,37,38)(H,39,40)(H,45,46)(H,47,48)/t19-,20+,21-,22+,23+,24?,25-,30+,31?,32+/m0/s1
Topological polar surface area: 289.0
XLogP: 0.2
The molecule is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 8-amino-3,8-dideoxy-alpha-D-manno-octulosonic acid; major species at pH 7.3. It is a tautomer of an 8-amino-3,8-dideoxy-alpha-D-manno-oct-2-ulosonic acid.
IUPAC name: (2R,4R,5R,6R)-6-[(1R)-2-azaniumyl-1-hydroxyethyl]-2,4,5-trihydroxyoxane-2-carboxylate
SMILES: NC[C@@H](O)[C@H]1O[C@@](O)(C(=O)O)C[C@@H](O)[C@H]1O
SELFIES: [N][C][C@@H1][Branch1][C][O][C@H1][O][C@@][Branch1][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][C@H1][Ring1][O][O]
InChI: InChI=1S/C8H15NO7/c9-2-4(11)6-5(12)3(10)1-8(15,16-6)7(13)14/h3-6,10-12,15H,1-2,9H2,(H,13,14)/t3-,4-,5-,6-,8-/m1/s1
Topological polar surface area: 158.0
XLogP: -4.7
The molecule is a glycosylfucose consisting of an alpha-D-glucopyranose residue and an alpha-L-fucopyranose residue joined in sequence by a (1->4) glycosidic bond. It derives from an alpha-L-fucose and an alpha-D-glucose.
IUPAC name: (2R,3S,4S,5S,6S)-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,4-triol
SMILES: C[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][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/C12H22O10/c1-3-10(7(16)8(17)11(19)20-3)22-12-9(18)6(15)5(14)4(2-13)21-12/h3-19H,2H2,1H3/t3-,4+,5+,6-,7-,8-,9+,10+,11+,12+/m0/s1
Topological polar surface area: 169.0
XLogP: -3.7
The molecule is a steroid sulfate that is (24S)-24-hydroxycholesterol carrying a single sulfo substituent at the O-24 position. It is a steroid sulfate and a 3beta-hydroxy steroid. It derives from a (24S)-24-hydroxycholesterol. It is a conjugate acid of a (24S)-hydroxycholesterol 24-sulfate(1-).
IUPAC name: [(3S,6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate
SMILES: CC(C)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)OS(=O)(=O)O
SELFIES: [C][C][Branch1][C][C][C@H1][Branch2][Ring2][Branch2][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C@@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O]
InChI: InChI=1S/C27H46O5S/c1-17(2)25(32-33(29,30)31)11-6-18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,28H,6,8-16H2,1-5H3,(H,29,30,31)/t18-,20+,21+,22-,23+,24+,25+,26+,27-/m1/s1
Topological polar surface area: 92.2
XLogP: 6.6
The molecule is a cysteine derivative that is L-cysteine in which the hydrogen attached to the sulfur is replaced by a methyl group. It has a role as a human urinary metabolite and a plant metabolite. It is a tautomer of a S-methylcysteine zwitterion.
IUPAC name: (2R)-2-amino-3-methylsulfanylpropanoic acid
SMILES: CSC[C@H](N)C(=O)O
SELFIES: [C][S][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H9NO2S/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1
Topological polar surface area: 88.6
XLogP: -2.7
The molecule is a thromboxane anion that is the conjugate base of thromboxane B2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a thromboxane B2.
IUPAC name: (Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoate
SMILES: CCCCC[C@H](O)/C=C/[C@H]1OC(O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)[O-]
SELFIES: [C][C][C][C][C][C@H1][Branch1][C][O][/C][=C][/C@H1][O][C][Branch1][C][O][C][C@H1][Branch1][C][O][C@@H1][Ring1][Branch2][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C20H34O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,20-22,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/p-1/b7-4-,13-12+/t15-,16-,17-,18+,20?/m0/s1
Topological polar surface area: 110.0
XLogP: 3.1