introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a tricarboxylic acid consisting of L-2-amino-6-oxoheptanedioic acid having a succinoyl group attached to the nitrogen. It derives from a pimelic acid. It is a conjugate acid of a L-2-succinylamino-6-oxoheptanedioate(3-).
IUPAC name: (2S)-2-(3-carboxypropanoylamino)-6-oxoheptanedioic acid
SMILES: O=C(O)CCC(O)=N[C@@H](CCCC(=O)C(=O)O)C(=O)O
SELFIES: [O][=C][Branch1][C][O][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][=N][C][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C11H15NO8/c13-7(11(19)20)3-1-2-6(10(17)18)12-8(14)4-5-9(15)16/h6H,1-5H2,(H,12,14)(H,15,16)(H,17,18)(H,19,20)/t6-/m0/s1
Topological polar surface area: 158.0
XLogP: -1.3
The molecule is a hydroxyicosapentaenoic acid that consists of 5Z,8Z,11Z,14Z,16E-icosapentaenoic acid with the hydroxy group located at position 18. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a 18-HEPE(1-).
IUPAC name: (5Z,8Z,11Z,14Z,16E)-18-hydroxyicosa-5,8,11,14,16-pentaenoic acid
SMILES: CCC(O)/C=C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O
SELFIES: [C][C][C][Branch1][C][O][/C][=C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H30O3/c1-2-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)23/h4-7,10-13,15,17,19,21H,2-3,8-9,14,16,18H2,1H3,(H,22,23)/b6-4-,7-5-,12-10-,13-11-,17-15+
Topological polar surface area: 57.5
XLogP: 4.6
The molecule is an organophosphate oxoanion resulting from deprotonation of the carboxy and phosphate OH groups of beta-D-ManNAcA-(1->4)-alpha-D-GlcNAc-1-diphospho-ditrans,polycis-undecaprenol; major species at pH 7.3. It is an organophosphate oxoanion, a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a beta-D-ManNAcA-(1->4)-alpha-D-GlcNAc-1-diphospho-ditrans,polycis-undecaprenol.
IUPAC name: (2S,3S,4R,5S,6R)-5-acetamido-6-[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[oxido-[oxido-[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl]oxyphosphoryl]oxyoxan-3-yl]oxy-3,4-dihydroxyoxane-2-carboxylate
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\COP(=O)(O)OP(=O)(O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-]
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][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][C][/C][Branch1][C][C][=C][\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][Branch2][Ring1][=N][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][O][N][=C][Branch1][C][C][O-1][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][=Branch2][N][=C][Branch1][C][C][O-1]
InChI: InChI=1S/C71H116N2O18P2/c1-48(2)25-15-26-49(3)27-16-28-50(4)29-17-30-51(5)31-18-32-52(6)33-19-34-53(7)35-20-36-54(8)37-21-38-55(9)39-22-40-56(10)41-23-42-57(11)43-24-44-58(12)45-46-86-92(82,83)91-93(84,85)90-71-63(73-60(14)76)65(78)67(61(47-74)87-71)88-70-62(72-59(13)75)64(77)66(79)68(89-70)69(80)81/h25,27,29,31,33,35,37,39,41,43,45,61-68,70-71,74,77-79H,15-24,26,28,30,32,34,36,38,40,42,44,46-47H2,1-14H3,(H,72,75)(H,73,76)(H,80,81)(H,82,83)(H,84,85)/p-3/b49-27+,50-29+,51-31-,52-33-,53-35-,54-37-,55-39-,56-41-,57-43-,58-45-/t61-,62+,63-,64-,65-,66+,67-,68+,70-,71-/m1/s1
Topological polar surface area: 315.0
XLogP: 14.4
The molecule is a methyl ketone that is butan-2-one with an unsaturation at position 3. It is a methyl ketone and an enone. It derives from a butan-2-one and a but-1-ene.
IUPAC name: but-3-en-2-one
SMILES: C=CC(C)=O
SELFIES: [C][=C][C][Branch1][C][C][=O]
InChI: InChI=1S/C4H6O/c1-3-4(2)5/h3H,1H2,2H3
Topological polar surface area: 17.1
XLogP: 0.5
The molecule is a 1,2-diacyl-sn-glycerol 3-phosphate in which the phosphatidyl acyl groups at postions 1 and 2 are specified as heptadecanoyl and myristoyl respectively. It is a 1,2-diacyl-sn-glycerol 3-phosphate and a tetradecanoate ester. It derives from a heptadecanoic acid. It is a conjugate acid of a 1-heptadecanoyl-2-myristoyl-sn-glycero-3-phosphate(2-).
IUPAC name: [(2R)-3-phosphonooxy-2-tetradecanoyloxypropyl] heptadecanoate
SMILES: CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C34H67O8P/c1-3-5-7-9-11-13-15-16-17-19-20-22-24-26-28-33(35)40-30-32(31-41-43(37,38)39)42-34(36)29-27-25-23-21-18-14-12-10-8-6-4-2/h32H,3-31H2,1-2H3,(H2,37,38,39)/t32-/m1/s1
Topological polar surface area: 119.0
XLogP: 12.4
The molecule is a 16alpha-hydroxy steroid that is estriol in which the hydroxy group at position 3 is replaced by an allyloxy group. It is a 16alpha-hydroxy steroid and a 17beta-hydroxy steroid. It derives from an estriol. It derives from a hydride of an estrane.
IUPAC name: (8R,9S,13S,14S,16R,17R)-13-methyl-3-prop-2-enoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol
SMILES: C=CCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)[C@H](O)C[C@@H]12
SELFIES: [C][=C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][C@@H1][Ring1][N][Ring1][Branch2]
InChI: InChI=1S/C21H28O3/c1-3-10-24-14-5-7-15-13(11-14)4-6-17-16(15)8-9-21(2)18(17)12-19(22)20(21)23/h3,5,7,11,16-20,22-23H,1,4,6,8-10,12H2,2H3/t16-,17-,18+,19-,20+,21+/m1/s1
Topological polar surface area: 49.7
XLogP: 3.4
The molecule is the cationic form of a fluorescent dye derived from a 3,6-bis(ethylamino)xanthene. It has a role as a fluorochrome. It is a xanthene dye and a monocarboxylic acid.
IUPAC name: [9-(2-carboxyethyl)-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium
SMILES: CCN=c1cc2oc3cc([NH2+]CC)c(C)cc3c(CCC(=O)O)c-2cc1C
SELFIES: [C][C][N][=C][C][=C][O][C][=C][C][Branch1][Ring2][NH2+1][C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch2][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][=C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][#Branch1][C]
InChI: InChI=1S/C22H26N2O3/c1-5-23-18-11-20-16(9-13(18)3)15(7-8-22(25)26)17-10-14(4)19(24-6-2)12-21(17)27-20/h9-12,23H,5-8H2,1-4H3,(H,25,26)/p+1
Topological polar surface area: 72.5
XLogP: 3.0
The molecule is an oxopurine that is guanine in which the hydrogen at position 8 is replaced by an oxo group and in which the nitrogens at positions 7 and 9 each bear a hydrogen. It derives from a guanine.
IUPAC name: 2-amino-7,9-dihydro-1H-purine-6,8-dione
SMILES: N=c1nc(O)c2nc(O)[nH]c2[nH]1
SELFIES: [N][=C][N][=C][Branch1][C][O][C][N][=C][Branch1][C][O][NH1][C][=Ring1][=Branch1][NH1][Ring1][O]
InChI: InChI=1S/C5H5N5O2/c6-4-8-2-1(3(11)10-4)7-5(12)9-2/h(H5,6,7,8,9,10,11,12)
Topological polar surface area: 109.0
XLogP: -2.2
The molecule is a but-2-enoic acid with a trans- double bond at C-2. It has been isolated from Daucus carota. It has a role as a plant metabolite. It is a conjugate acid of a crotonate.
IUPAC name: (E)-but-2-enoic acid
SMILES: C/C=C/C(=O)O
SELFIES: [C][/C][=C][/C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+
Topological polar surface area: 37.3
XLogP: 0.7
The molecule is an analogue of staurosporine where the N-methyl group is replaced by a long-chain acyl group. It is an indolocarbazole, an organic heterooctacyclic compound, a monocarboxylic acid amide and a polyether. It derives from a staurosporine.
IUPAC name: 3-[2-[2-[2-(aminomethoxy)ethoxy]ethoxy]ethoxy]-N-[(2S,3R,4R,6R)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]propanamide
SMILES: CO[C@@H]1[C@H](N=C(O)CCOCCOCCOCCOCN)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(O)=NC4
SELFIES: [C][O][C@@H1][C@H1][Branch2][Ring1][Ring2][N][=C][Branch1][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][N][C][C@H1][O][C@][Ring2][Ring1][#Branch1][Branch1][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch2][Ring1][#Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][=Branch1][C][Ring1][=Branch2][=C][Ring1][=N][Ring2][Ring1][Ring2][C][Branch1][C][O][=N][C][Ring1][S]
InChI: InChI=1S/C37H43N5O8/c1-37-35(45-2)25(40-28(43)11-12-46-13-14-47-15-16-48-17-18-49-21-38)19-29(50-37)41-26-9-5-3-7-22(26)31-32-24(20-39-36(32)44)30-23-8-4-6-10-27(23)42(37)34(30)33(31)41/h3-10,25,29,35H,11-21,38H2,1-2H3,(H,39,44)(H,40,43)/t25-,29-,35-,37+/m1/s1
Topological polar surface area: 150.0
XLogP: 1.5
The molecule is a tricarboxylic acid consisting of LL-2,6-diaminopimelic acid having a succinoyl group attached to one of the nitrogens. It has a role as an Escherichia coli metabolite. It derives from a LL-2,6-diaminopimelic acid. It is a conjugate acid of a N-(3-carboxylatopropionyl)-LL-2,6-diaminopimelate(2-).
IUPAC name: (2S,6S)-2-amino-6-(3-carboxypropanoylamino)heptanedioic acid
SMILES: N[C@@H](CCC[C@H](N=C(O)CCC(=O)O)C(=O)O)C(=O)O
SELFIES: [N][C@@H1][Branch2][Ring1][Branch2][C][C][C][C@H1][Branch1][=N][N][=C][Branch1][C][O][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C11H18N2O7/c12-6(10(17)18)2-1-3-7(11(19)20)13-8(14)4-5-9(15)16/h6-7H,1-5,12H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/t6-,7-/m0/s1
Topological polar surface area: 167.0
XLogP: -3.9
The molecule is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 9Z,12Z-octadecadienoyl (linoleoyl) respectively. It has a role as a mouse metabolite. It is a conjugate acid of a 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)(1-).
IUPAC name: [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)CO
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C40H75O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,37-38,41-42H,3-10,12,14-16,19-36H2,1-2H3,(H,45,46)/b13-11-,18-17-/t37-,38+/m0/s1
Topological polar surface area: 149.0
XLogP: 11.6
The molecule is an aliphatic nitrile that is acetonitrile in which two of the hydrogens have been replaced by methyl groups. It has a role as a polar aprotic solvent. It is an aliphatic nitrile and a volatile organic compound.
IUPAC name: 2-methylpropanenitrile
SMILES: CC(C)C#N
SELFIES: [C][C][Branch1][C][C][C][#N]
InChI: InChI=1S/C4H7N/c1-4(2)3-5/h4H,1-2H3
Topological polar surface area: 23.8
XLogP: 0.5
The molecule is a heterodetic cyclic peptide that is an intermediate in the biosynthesis of nosiheptide by Streptomyces actuosus It has a role as a bacterial metabolite. It is an azamacrocycle, a heterodetic cyclic peptide and a ring assembly.
IUPAC name: 2-[2-[[2-[(12S,19S,26Z,29S)-19-(2-carboxyethyl)-12-[(3,4-dimethyl-1H-indole-2-carbonyl)sulfanylmethyl]-26-ethylidene-29-[(1R)-1-hydroxyethyl]-14,21,28,31-tetraoxo-10,17,34,36-tetrathia-6,13,20,24,27,30,35,37,38-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,11(38),15,18(37),22,24,32-undecaen-5-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoic acid
SMILES: C=C(N=C(O)C(=C)N=C(O)c1csc(-c2ccc3c(n2)-c2csc(n2)[C@H](CSC(=O)c2[nH]c4cccc(C)c4c2C)N=C(O)c2csc(n2)[C@H](CCC(=O)O)N=C(O)c2cnc(s2)/C(=C/C)N=C(O)[C@H]([C@@H](C)O)N=C(O)c2csc-3n2)n1)C(=O)O
SELFIES: [C][=C][Branch2][#Branch2][#C][N][=C][Branch1][C][O][C][=Branch1][C][=C][N][=C][Branch1][C][O][C][=C][S][C][Branch2][=Branch2][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][S][C][=Branch1][Ring2][=N][Ring1][Branch1][C@H1][Branch2][Ring1][Branch2][C][S][C][=Branch1][C][=O][C][NH1][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][C][N][=C][Branch1][C][O][C][=C][S][C][=Branch1][Ring2][=N][Ring1][Branch1][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][=C][Branch1][C][O][C][=C][N][=C][Branch1][Ring2][S][Ring1][Branch1][/C][=Branch1][Ring1][=C][/C][N][=C][Branch1][C][O][C@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][N][=C][Branch1][C][O][C][=C][S][C][Ring2][Branch1][#C][=N][Ring1][Branch1][=N][Ring2][=Branch1][Branch2][C][=Branch1][C][=O][O]
InChI: InChI=1S/C54H47N13O12S6/c1-7-27-49-55-15-36(85-49)46(75)61-30(13-14-37(69)70)51-66-33(19-83-51)44(73)62-35(20-84-54(79)39-22(3)38-21(2)9-8-10-28(38)58-39)52-63-31(16-81-52)41-26(48-64-34(17-80-48)45(74)67-40(25(6)68)47(76)60-27)11-12-29(59-41)50-65-32(18-82-50)43(72)56-23(4)42(71)57-24(5)53(77)78/h7-12,15-19,25,30,35,40,58,68H,4-5,13-14,20H2,1-3,6H3,(H,56,72)(H,57,71)(H,60,76)(H,61,75)(H,62,73)(H,67,74)(H,69,70)(H,77,78)/b27-7-/t25-,30+,35+,40+/m1/s1
Topological polar surface area: 546.0
XLogP: 6.1
The molecule is a fifteen-membered glycopeptide comprising glycyl, cyclopropylalanyl, alanyl, glycyl, 4-pyridylylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence.
IUPAC name: (4S)-4-[[2-[[(2S,5R)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-cyclopropylpropanoyl]amino]propanoyl]amino]acetyl]amino]-3-pyridin-4-ylpropanoyl]amino]-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]acetyl]amino]-5-[[(2S)-5-amino-1-[[2-[(2S)-2-[[(2S)-6-amino-1-[[2-[[(2S)-4-carboxy-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
SMILES: C[C@H](N=C(O)[C@H](CC1CC1)N=C(O)CN)C(O)=NCC(O)=N[C@@H](Cc1ccncc1)C(O)=N[C@@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(O)=NCC(O)=N[C@@H](CCC(=O)O)C(O)=N[C@@H](CCC(=N)O)C(O)=NCC(=O)N1CCC[C@H]1C(O)=N[C@@H](CCCCN)C(O)=NCC(O)=N[C@@H](CCC(=O)O)C(O)=N[C@H](C(=O)O)[C@@H](C)O
SELFIES: [C][C@H1][Branch2][Ring1][=Branch1][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][N][=C][Branch1][C][O][C][N][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][N][C][C][C@H1][Branch1][Ring1][C][N][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][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=N][O][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][N][C][C][C][C@H1][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][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][O]
InChI: InChI=1S/C69H109N19O28/c1-33(79-65(110)43(24-35-8-9-35)82-48(92)27-72)59(104)75-28-51(95)83-44(25-36-18-21-74-22-19-36)66(111)85-39(11-10-37(26-71)115-69-58(103)57(102)56(101)46(32-89)116-69)61(106)77-30-49(93)80-41(13-16-53(97)98)63(108)84-40(12-15-47(73)91)62(107)78-31-52(96)88-23-5-7-45(88)67(112)86-38(6-3-4-20-70)60(105)76-29-50(94)81-42(14-17-54(99)100)64(109)87-55(34(2)90)68(113)114/h18-19,21-22,33-35,37-46,55-58,69,89-90,101-103H,3-17,20,23-32,70-72H2,1-2H3,(H2,73,91)(H,75,104)(H,76,105)(H,77,106)(H,78,107)(H,79,110)(H,80,93)(H,81,94)(H,82,92)(H,83,95)(H,84,108)(H,85,111)(H,86,112)(H,87,109)(H,97,98)(H,99,100)(H,113,114)/t33-,34+,37+,38-,39-,40-,41-,42-,43-,44-,45-,46+,55-,56-,57-,58+,69+/m0/s1
Topological polar surface area: 764.0
XLogP: -17.0
The molecule is a glucosinolate that is the conjugate base of indolylmethylglucosinolic acid. It is a conjugate base of an indolylmethylglucosinolic acid.
IUPAC name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-(1H-indol-3-yl)-N-sulfooxyethanimidothioate
SMILES: O=S(=O)(O)O/N=C(\Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [O][=S][=Branch1][C][=O][Branch1][C][O][O][/N][=C][Branch1][#C][\C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][S][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/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+/t11-,13-,14+,15-,16+/m1/s1
Topological polar surface area: 216.0
XLogP: -0.1
The molecule is a resolvin that is (6Z,8E,10E,14Z,16E)-icosa-6,8,10,14,16-pentaenoic acid which is substituted at positions 5, 12 and 18 by hydroxy groups (the 5S,12R,18S stereoisomer). It has a role as an anti-inflammatory agent and a human xenobiotic metabolite. It is a resolvin, a secondary allylic alcohol, a triol and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a (18S)-resolvin E1(1-).
IUPAC name: (5S,6Z,8E,10E,12R,14Z,16E,18S)-5,12,18-trihydroxyicosa-6,8,10,14,16-pentaenoic acid
SMILES: CC[C@H](O)/C=C/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)O
SELFIES: [C][C][C@H1][Branch1][C][O][/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]
InChI: InChI=1S/C20H30O5/c1-2-17(21)11-8-5-9-14-18(22)12-6-3-4-7-13-19(23)15-10-16-20(24)25/h3-9,11-13,17-19,21-23H,2,10,14-16H2,1H3,(H,24,25)/b4-3+,9-5-,11-8+,12-6+,13-7-/t17-,18-,19+/m0/s1
Topological polar surface area: 98.0
XLogP: 2.4
The molecule is a member of the class of 1-benzofurans that is an antioxidant and free radical scavenging compound extracted from S. miltiorrhiza It has a role as a plant metabolite, an anti-inflammatory agent, an antioxidant, a hypoglycemic agent, an osteogenesis regulator, an apoptosis inducer, a hepatoprotective agent, a neuroprotective agent, a cardioprotective agent, an autophagy inhibitor, an antidepressant and an antineoplastic agent. It is a polyphenol, a member of 1-benzofurans, an enoate ester, a dicarboxylic acid and a member of catechols.
IUPAC name: (2R)-2-[(E)-3-[(2R,3R)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid
SMILES: O=C(/C=C/c1ccc(O)c2c1[C@@H](C(=O)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O)[C@H](c1ccc(O)c(O)c1)O2)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O
SELFIES: [O][=C][Branch2][=Branch1][Ring1][/C][=C][/C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@@H1][Branch2][Ring1][=N][C][=Branch1][C][=O][O][C@H1][Branch1][S][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][O][C@H1][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][Ring2][Ring1][=N][O][C@H1][Branch1][S][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][O]
InChI: InChI=1S/C36H30O16/c37-20-6-1-16(11-24(20)41)13-27(34(45)46)50-29(44)10-5-18-3-9-23(40)33-30(18)31(32(52-33)19-4-8-22(39)26(43)15-19)36(49)51-28(35(47)48)14-17-2-7-21(38)25(42)12-17/h1-12,15,27-28,31-32,37-43H,13-14H2,(H,45,46)(H,47,48)/b10-5+/t27-,28-,31-,32+/m1/s1
Topological polar surface area: 278.0
XLogP: 4.0
The molecule is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of S-polyprenyl-L-cysteine; major species at pH 7.3. It is a tautomer of a S-polyprenyl-L-cysteine.
IUPAC name: (2R)-2-azaniumyl-3-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanylpropanoate
SMILES: CC(C)=CCC/C(C)=C/CSC[C@H](N)C(=O)O
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][S][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C13H23NO2S/c1-10(2)5-4-6-11(3)7-8-17-9-12(14)13(15)16/h5,7,12H,4,6,8-9,14H2,1-3H3,(H,15,16)/b11-7+/t12-/m0/s1
Topological polar surface area: 93.1
XLogP: 1.3
The molecule is a member of the class of piperidines that is 3-(piperidin-1-yl)propan-1-ol in which one of the hydrogen atoms at the 1-position is substituted by cyclopentyl, and the other is substituted by phenyl. A central anticholinergic, it is used as its hydrochloride salt in the management and treatment of Parkinson's disease. It has a role as an antiparkinson drug, a muscarinic antagonist and an antidyskinesia agent. It is a tertiary alcohol, a member of piperidines and a tertiary amino compound.
IUPAC name: 1-cyclopentyl-1-phenyl-3-piperidin-1-ylpropan-1-ol
SMILES: OC(CCN1CCCCC1)(c1ccccc1)C1CCCC1
SELFIES: [O][C][Branch1][O][C][C][N][C][C][C][C][C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][Ring1][Branch1]
InChI: InChI=1S/C19H29NO/c21-19(18-11-5-6-12-18,17-9-3-1-4-10-17)13-16-20-14-7-2-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2
Topological polar surface area: 23.5
XLogP: 3.9
The molecule is a tricarboxylic acid dianion obtained by deprotonation of the three carboxy groups and protonation of the amino group of staphyloferrin B; major species at pH 7.3. It is a conjugate base of a staphyloferrin B.
IUPAC name: (2S)-2-[2-[[(2S)-2-azaniumyl-2-carboxylatoethyl]amino]-2-oxoethyl]-4-[2-[(4-carboxylato-4-oxobutanoyl)amino]ethylamino]-2-hydroxy-4-oxobutanoate
SMILES: N[C@@H](CN=C(O)C[C@@](O)(CC([O-])=NCCN=C([O-])CCC(=O)C(=O)O)C(=O)O)C(=O)O
SELFIES: [N][C@@H1][Branch2][Ring2][N][C][N][=C][Branch1][C][O][C][C@@][Branch1][C][O][Branch2][Ring1][=Branch2][C][C][Branch1][C][O-1][=N][C][C][N][=C][Branch1][C][O-1][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C16H24N4O11/c17-8(13(25)26)7-20-12(24)6-16(31,15(29)30)5-11(23)19-4-3-18-10(22)2-1-9(21)14(27)28/h8,31H,1-7,17H2,(H,18,22)(H,19,23)(H,20,24)(H,25,26)(H,27,28)(H,29,30)/p-2/t8-,16-/m0/s1
Topological polar surface area: 273.0
XLogP: -5.5
The molecule is a fatty alcohol consisting of a hydroxy function at C-1 of an unbranched saturated chain of ten carbon atoms. It has a role as a metabolite and a protic solvent. It is a primary alcohol and a fatty alcohol.
IUPAC name: decan-1-ol
SMILES: CCCCCCCCCCO
SELFIES: [C][C][C][C][C][C][C][C][C][C][O]
InChI: InChI=1S/C10H22O/c1-2-3-4-5-6-7-8-9-10-11/h11H,2-10H2,1H3
Topological polar surface area: 20.2
XLogP: 4.6
The molecule is a steroid alkaloid that is 5alpha-pregn-2-ene-4-one substituted by a N-formylamino group at position 3 and a N,N-dimethylamino group at position 20. Isolated from Sarcococca hookeriana, it exhibits antiplasmodial activity and inhibitory activity against cholinesterase. It has a role as a metabolite, an EC 3.1.1.8 (cholinesterase) inhibitor and an antiplasmodial drug. It is a steroid alkaloid, a member of formamides and an enone. It derives from a hydride of a 5alpha-pregnane.
IUPAC name: N-[(5R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]formamide
SMILES: C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC[C@H]4C(=O)C(N=CO)=CC[C@]4(C)[C@H]3CC[C@]12C)N(C)C
SELFIES: [C][C@@H1][Branch2][Ring2][Branch2][C@H1][C][C][C@H1][C@@H1][C][C][C@H1][C][=Branch1][C][=O][C][Branch1][Ring2][N][=C][O][=C][C][C@][Ring1][#Branch2][Branch1][C][C][C@H1][Ring1][#C][C][C][C@][Ring2][Ring1][=Branch1][Ring2][Ring1][Ring1][C][N][Branch1][C][C][C]
InChI: InChI=1S/C24H38N2O2/c1-15(26(4)5)17-8-9-18-16-6-7-20-22(28)21(25-14-27)11-13-24(20,3)19(16)10-12-23(17,18)2/h11,14-20H,6-10,12-13H2,1-5H3,(H,25,27)/t15-,16-,17+,18-,19-,20-,23+,24+/m0/s1
Topological polar surface area: 49.4
XLogP: 5.0