introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a tetrapeptide. It has a role as a metabolite. It derives from a L-aspartic acid, a L-leucine and a L-glutamine.
IUPAC name: (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
SMILES: CC(C)C[C@H](N=C(O)[C@H](CC(C)C)N=C(O)[C@@H](N)CC(=O)O)C(O)=N[C@@H](CCC(=N)O)C(=O)O
SELFIES: [C][C][Branch1][C][C][C][C@H1][Branch2][Ring1][=C][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][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][O]
InChI: InChI=1S/C21H37N5O8/c1-10(2)7-14(25-18(30)12(22)9-17(28)29)20(32)26-15(8-11(3)4)19(31)24-13(21(33)34)5-6-16(23)27/h10-15H,5-9,22H2,1-4H3,(H2,23,27)(H,24,31)(H,25,30)(H,26,32)(H,28,29)(H,33,34)/t12-,13-,14-,15-/m0/s1
Topological polar surface area: 231.0
XLogP: -4.5
The molecule is a branched hexasaccharide derivative consisting of a linear tetrasaccharide unit of beta-L-rhamnose, beta-D-glucose, and two alpha-L-rhamnose residues, linked sequentially (1->4), (1->3) and (1->3), to the non-reducing-end alpha-L-rhamnose residue is also linked (1->2) an alpha-D-glucuronosyl-(1->6)-alpha-D-glucosyl disaccharide branch, the whole linked glycosidically to a 5-aminopentyl group. It is a hexasaccharide derivative and a glycoside.
IUPAC name: (2S,3S,4S,5R,6S)-6-[[(2R,3S,4S,5R,6R)-6-[(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5S,6S)-2-(5-aminopentoxy)-3,5-dihydroxy-6-methyloxan-4-yl]oxy-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: C[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](C)O[C@@H](O[C@@H]4[C@@H](O)[C@H](C)O[C@@H](OCCCCCN)[C@@H]4O)[C@@H]3O[C@H]3O[C@H](CO[C@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C@@H1][O][C@H1][Branch2][Branch2][=C][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][#Branch1][=Branch2][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][O][C@@H1][Branch2][Ring1][#Branch2][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][O][C@@H1][Branch1][Branch2][O][C][C][C][C][C][N][C@@H1][Ring1][#C][O][C@@H1][Ring2][Ring1][=Branch2][O][C@H1][O][C@H1][Branch2][Ring1][=Branch2][C][O][C@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][=Branch1][O][O][C@@H1][Ring2][Branch1][#Branch2][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][=Branch1][Branch1][O]
InChI: InChI=1S/C41H71NO29/c1-11-16(44)20(48)26(54)38(63-11)67-30-14(9-43)65-40(28(56)24(30)52)69-32-18(46)13(3)64-41(68-31-17(45)12(2)62-37(29(31)57)60-8-6-4-5-7-42)34(32)71-39-27(55)21(49)19(47)15(66-39)10-61-36-25(53)22(50)23(51)33(70-36)35(58)59/h11-34,36-41,43-57H,4-10,42H2,1-3H3,(H,58,59)/t11-,12-,13-,14+,15+,16-,17-,18-,19+,20+,21-,22-,23-,24+,25+,26+,27+,28+,29+,30+,31+,32+,33-,34+,36-,37+,38+,39+,40-,41-/m0/s1
Topological polar surface area: 478.0
XLogP: -11.5
The molecule is a trans-3-enoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3E,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA; major species at pH 7.3. It is a trans-3-enoyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and a 4-saturated-trans-3-enoyl-CoA(4-). It is a conjugate base of a (3E,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[(3E,7Z,10Z,13Z,16Z,19Z)-docosa-3,7,10,13,16,19-hexaenoyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC/C=C/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][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/C43H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h5-6,8-9,11-12,14-15,17-18,21-22,30-32,36-38,42,53-54H,4,7,10,13,16,19-20,23-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-,22-21+/t32-,36-,37-,38+,42-/m1/s1
Topological polar surface area: 400.0
XLogP: 0.4
The molecule is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 26 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.
IUPAC name: N-[(E,2S,3R)-3-hydroxy-15-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]hexacosanamide
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCC(C)C
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][=N][C@@H1][Branch2][Ring1][=Branch1][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][/C][=C][/C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C49H95NO8/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-29-32-35-38-45(53)50-42(40-57-49-48(56)47(55)46(54)44(39-51)58-49)43(52)37-34-31-28-25-23-24-27-30-33-36-41(2)3/h34,37,41-44,46-49,51-52,54-56H,4-33,35-36,38-40H2,1-3H3,(H,50,53)/b37-34+/t42-,43+,44+,46+,47-,48+,49+/m0/s1
Topological polar surface area: 149.0
XLogP: 15.9
The molecule is a member of the class of furonaphthodioxoles that is (5R,5aR,8aR)-5,8,8a,9-tetrahydro-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one substituted at position 5 by a 3,4,5-trimethoxyphenyl group. It has a role as a plant metabolite, an antineoplastic agent and an apoptosis inducer. It is a lignan, a furonaphthodioxole, a gamma-lactone and a member of methoxybenzenes.
IUPAC name: (5R,5aR,8aR)-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one
SMILES: COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC
SELFIES: [C][O][C][=C][C][Branch2][Ring1][#C][C@@H1][C][=C][C][=C][Branch2][Ring1][C][C][=C][Ring1][=Branch1][C][C@H1][C][O][C][=Branch1][C][=O][C@@H1][Ring1][=Branch1][Ring1][=C][O][C][O][Ring1][=C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch2][O][C]
InChI: InChI=1S/C22H22O7/c1-24-17-6-12(7-18(25-2)21(17)26-3)19-14-8-16-15(28-10-29-16)5-11(14)4-13-9-27-22(23)20(13)19/h5-8,13,19-20H,4,9-10H2,1-3H3/t13-,19+,20-/m0/s1
Topological polar surface area: 72.4
XLogP: 3.1
The molecule is a hydroxytoluene that is o-cresol carrying nitro substituents at positions 4 and 6. It has a role as a dinitrophenol insecticide, a fungicide and a herbicide. It is a dinitrophenol acaricide, a nitrotoluene and a hydroxytoluene. It derives from an o-cresol and a 2,4-dinitrophenol.
IUPAC name: 2-methyl-4,6-dinitrophenol
SMILES: Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
SELFIES: [C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][N][O]
InChI: InChI=1S/C7H6N2O5/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14/h2-3,10H,1H3
Topological polar surface area: 112.0
XLogP: 2.1
The molecule is a substituted spermine that is spermine in which a hydrogen attached to each of the primary amino groups has been replaced by an ethyl group. It has a role as an antineoplastic agent. It is a substituted spermine, a tetramine, a polyazaalkane and a secondary amino compound.
IUPAC name: N,N'-bis[3-(ethylamino)propyl]butane-1,4-diamine
SMILES: CCNCCCNCCCCNCCCNCC
SELFIES: [C][C][N][C][C][C][N][C][C][C][C][N][C][C][C][N][C][C]
InChI: InChI=1S/C14H34N4/c1-3-15-11-7-13-17-9-5-6-10-18-14-8-12-16-4-2/h15-18H,3-14H2,1-2H3
Topological polar surface area: 48.1
XLogP: 0.7
The molecule is a hydrobromide. It has a role as a serotonergic agonist, a vasoconstrictor agent and a non-steroidal anti-inflammatory drug. It contains an eletriptan(1+).
IUPAC name: 5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;hydrobromide
SMILES: Br.CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12
SELFIES: [Br].[C][N][C][C][C][C@@H1][Ring1][Branch1][C][C][=C][NH1][C][=C][C][=C][Branch2][Ring1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2][Ring1][P]
InChI: InChI=1S/C22H26N2O2S.BrH/c1-24-12-5-6-19(24)15-18-16-23-22-10-9-17(14-21(18)22)11-13-27(25,26)20-7-3-2-4-8-20;/h2-4,7-10,14,16,19,23H,5-6,11-13,15H2,1H3;1H/t19-;/m1./s1
Topological polar surface area: 61.6
The molecule is the penicilloate(2-) species that is the dianion formed from benzylpenicilloic acid by deprotonation of both carboxy groups. It is the major microspecies present at pH 7.3. It is a conjugate base of a benzylpenicilloic acid.
IUPAC name: (2R,4S)-2-[(R)-carboxylato-[(2-phenylacetyl)amino]methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylate
SMILES: CC1(C)S[C@H]([C@H](N=C([O-])Cc2ccccc2)C(=O)[O-])N[C@H]1C(=O)O
SELFIES: [C][C][Branch1][C][C][S][C@H1][Branch2][Ring1][#Branch1][C@H1][Branch1][#C][N][=C][Branch1][C][O-1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][N][C@H1][Ring2][Ring1][Ring2][C][=Branch1][C][=O][O]
InChI: InChI=1S/C16H20N2O5S/c1-16(2)12(15(22)23)18-13(24-16)11(14(20)21)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-13,18H,8H2,1-2H3,(H,17,19)(H,20,21)(H,22,23)/p-2/t11-,12-,13+/m0/s1
Topological polar surface area: 147.0
XLogP: 0.2
The molecule is the cationic form of a C3 cyanine dye having 1-ethyl-3,3-dimethylindoleinine units at each end. It has a role as a fluorochrome. It is a cyanine dye and an indolium ion.
IUPAC name: (2E)-1-ethyl-2-[(E)-3-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole
SMILES: CCN1C(=CC=CC2=[N+](CC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21
SELFIES: [C][C][N][C][=Branch2][Ring1][=Branch2][=C][C][=C][C][=N+1][Branch1][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][O]
InChI: InChI=1S/C27H33N2/c1-7-28-22-16-11-9-14-20(22)26(3,4)24(28)18-13-19-25-27(5,6)21-15-10-12-17-23(21)29(25)8-2/h9-19H,7-8H2,1-6H3/q+1
Topological polar surface area: 6.2
XLogP: 6.3
The molecule is an amino acid zwitterion resulting from a transfer of a proton from the carboxy group to the amino group of N(5)-phenyl-L-glutamine; major species at pH 7.3. It is a tautomer of a N(5)-phenyl-L-glutamine.
IUPAC name: (2S)-5-anilino-2-azaniumyl-5-oxopentanoate
SMILES: N[C@@H](CCC(O)=Nc1ccccc1)C(=O)O
SELFIES: [N][C@@H1][Branch1][S][C][C][C][Branch1][C][O][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C11H14N2O3/c12-9(11(15)16)6-7-10(14)13-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,14)(H,15,16)/t9-/m0/s1
Topological polar surface area: 96.9
XLogP: -1.4
The molecule is an anthracycline antibiotic that is aclacinomycin A in which the keto group on the trisaccharide fragment has been reduced in a stereospecific manner to the corresponding alcohol. It has a role as an antimicrobial agent, an antineoplastic agent and a metabolite. It is an aminoglycoside, an anthracycline, a polyketide, a member of phenols, a tertiary alcohol, a trisaccharide derivative, a methyl ester and a member of tetracenequinones. It derives from an aklavinone. It is a conjugate base of an aclacinomycin N(1+). It is a tautomer of an aclacinomycin N zwitterion.
IUPAC name: methyl (1R,2R,4S)-4-[(2R,4S,5S,6S)-4-(dimethylamino)-5-[(2S,4S,5S,6S)-4-hydroxy-5-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
SMILES: CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CC[C@H](O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC
SELFIES: [C][C][C@@][Branch1][C][O][C][C@H1][Branch2][Branch1][Branch2][O][C@H1][C][C@H1][Branch1][=Branch1][N][Branch1][C][C][C][C@H1][Branch2][Ring1][P][O][C@H1][C][C@H1][Branch1][C][O][C@H1][Branch1][S][O][C@H1][C][C][C@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][Branch2][C@H1][Branch1][C][C][O][Ring1][P][C@H1][Branch1][C][C][O][Ring2][Ring1][N][C][=C][Branch2][Ring1][=N][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][Ring1][=C][=O][C@H1][Ring2][Branch1][Ring2][C][=Branch1][C][=O][O][C]
InChI: InChI=1S/C42H55NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-11,14,18-20,24-25,27-31,35,39-40,44-46,49,51H,8,12-13,15-17H2,1-7H3/t18-,19-,20-,24-,25-,27-,28-,29-,30-,31-,35-,39+,40+,42+/m0/s1
Topological polar surface area: 220.0
XLogP: 3.8
The molecule is the 2-O-sulfonato-2'-O-hexadecanoyl derivative of alpha,alpha-trehalose. It is a trehalose sulfate, an organosulfate oxoanion and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose.
IUPAC name: [(2R,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-3-hexadecanoyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] sulfate
SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H]1[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(=O)(=O)[O-])O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][C@@H1][Branch2][Ring1][=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][S][=Branch1][C][=O][=Branch1][C][=O][O-1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][=Branch2][O]
InChI: InChI=1S/C28H52O15S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(31)41-25-23(34)21(32)18(16-29)39-27(25)42-28-26(43-44(36,37)38)24(35)22(33)19(17-30)40-28/h18-19,21-30,32-35H,2-17H2,1H3,(H,36,37,38)/p-1/t18-,19-,21-,22-,23+,24+,25-,26-,27-,28-/m1/s1
Topological polar surface area: 250.0
XLogP: 3.3
The molecule is an amino acid amide in which N-propyl-DL-alanine and 2-methylaniline have combined to form the amide bond; used as a local anaesthetic. It has a role as a local anaesthetic and an anticonvulsant. It is an amino acid amide and a monocarboxylic acid amide.
IUPAC name: N-(2-methylphenyl)-2-(propylamino)propanamide
SMILES: CCCNC(C)C(O)=Nc1ccccc1C
SELFIES: [C][C][C][N][C][Branch1][C][C][C][Branch1][C][O][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C]
InChI: InChI=1S/C13H20N2O/c1-4-9-14-11(3)13(16)15-12-8-6-5-7-10(12)2/h5-8,11,14H,4,9H2,1-3H3,(H,15,16)
Topological polar surface area: 41.1
XLogP: 2.1
The molecule is an inorganic sodium salt having sulfite as the counterion. It has a role as a food preservative and a reducing agent. It is an inorganic sodium salt and a sulfite salt. It contains a sulfite.
IUPAC name: disodium;sulfite
SMILES: O=S([O-])[O-].[Na+].[Na+]
SELFIES: [O][=S][Branch1][C][O-1][O-1].[Na+1].[Na+1]
InChI: InChI=1S/2Na.H2O3S/c;;1-4(2)3/h;;(H2,1,2,3)/q2*+1;/p-2
Topological polar surface area: 82.4
The molecule is a carbohydrazide that is hydrazine in which the amino hydrogens have been replaced by tert-butyl, 3,5-dimethylbenzoyl and 4-ethylbenzoyl groups respectively. It is an insecticide used widely against caterpillars. It has a role as a xenobiotic, an environmental contaminant and an ecdysone agonist. It derives from a N'-benzoyl-N-(tert-butyl)benzohydrazide.
IUPAC name: N-tert-butyl-N'-(4-ethylbenzoyl)-3,5-dimethylbenzohydrazide
SMILES: CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1
SELFIES: [C][C][C][=C][C][=C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Branch2]
InChI: InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25)
Topological polar surface area: 49.4
XLogP: 3.9
The molecule is an apo carotenoid monoterpenoid that is alpha-ionone with a hydroxy substituent at position 3. It is an enone, a methyl ketone, a secondary alcohol and an apo carotenoid monoterpenoid. It derives from an alpha-ionone.
IUPAC name: (E)-4-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one
SMILES: CC(=O)/C=C/C1C(C)=CC(O)CC1(C)C
SELFIES: [C][C][=Branch1][C][=O][/C][=C][/C][C][Branch1][C][C][=C][C][Branch1][C][O][C][C][Ring1][Branch2][Branch1][C][C][C]
InChI: InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-7,11-12,15H,8H2,1-4H3/b6-5+
Topological polar surface area: 37.3
XLogP: 1.7
The molecule is the anion formed from 6-methyl-7-oxo-8-(1-D-ribityl)lumazine by removal of a proton from the nitrogen at position 3 (i.e. between the oxo groups). It is the major species at physiological pH. It derives from a lumazine and a ribitol. It is a conjugate base of a 6-methyl-7-oxo-8-(1-D-ribityl)lumazine (2-oxo tautomer). It is a tautomer of a 6-methyl-7-oxo-8-(1-D-ribityl)lumazine (2-hydroxy tautomer)(1-).
IUPAC name: 6-methyl-4,7-dioxo-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-3H-pteridin-2-olate
SMILES: Cc1nc2c([O-])nc(O)nc2n(C[C@H](O)[C@H](O)[C@H](O)CO)c1=O
SELFIES: [C][C][=N][C][=C][Branch1][C][O-1][N][=C][Branch1][C][O][N][=C][Ring1][Branch2][N][Branch1][S][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][C][Ring2][Ring1][Branch1][=O]
InChI: InChI=1S/C12H16N4O7/c1-4-11(22)16(2-5(18)8(20)6(19)3-17)9-7(13-4)10(21)15-12(23)14-9/h5-6,8,17-20H,2-3H2,1H3,(H2,14,15,21,23)/p-1/t5-,6+,8-/m0/s1
Topological polar surface area: 178.0
XLogP: -3.2
The molecule is an iminium ion obtained by protonation of the imino group of Methyl violet 2B free base. It is a conjugate acid of a Methyl violet 2B free base.
IUPAC name: [4-[(4-aminophenyl)-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
SMILES: CN(C)c1ccc(C(=C2C=CC(=[NH2+])C=C2)c2ccc(N(C)C)cc2)cc1
SELFIES: [C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][=C][C][=Branch1][N][=C][C][=C][C][=Branch1][C][=NH2+1][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C23H25N3/c1-25(2)21-13-7-18(8-14-21)23(17-5-11-20(24)12-6-17)19-9-15-22(16-10-19)26(3)4/h5-16,24H,1-4H3/p+1
Topological polar surface area: 32.299
XLogP: 4.1
The molecule is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 18 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.
IUPAC name: N-[(2S,3S,4R)-3,4-dihydroxy-15-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]-2-hydroxyoctadecanamide
SMILES: CCCCCCCCCCCCCCCCC(O)C(O)=N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][=Branch1][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C41H81NO10/c1-4-5-6-7-8-9-10-11-12-13-14-19-22-25-28-34(45)40(50)42-32(30-51-41-39(49)38(48)37(47)35(29-43)52-41)36(46)33(44)27-24-21-18-16-15-17-20-23-26-31(2)3/h31-39,41,43-49H,4-30H2,1-3H3,(H,42,50)/t32-,33+,34?,35+,36-,37+,38-,39+,41+/m0/s1
Topological polar surface area: 189.0
XLogP: 10.1
The molecule is an L-alpha amino acid anion obtained by the deprotonation of the three carboxy groups of gamma-carboxy-L-glutamic acid. It is a L-alpha-amino acid anion and a tricarboxylic acid trianion. It is a conjugate base of a gamma-carboxy-L-glutamic acid zwitterion(2-).
IUPAC name: (3S)-3-aminopropane-1,1,3-tricarboxylate
SMILES: N[C@@H](CC(C(=O)[O-])C(=O)[O-])C(=O)[O-]
SELFIES: [N][C@@H1][Branch1][#C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C6H9NO6/c7-3(6(12)13)1-2(4(8)9)5(10)11/h2-3H,1,7H2,(H,8,9)(H,10,11)(H,12,13)/p-3/t3-/m0/s1
Topological polar surface area: 146.0
XLogP: -1.8
The molecule is the 10H-tautomer of phenothiazine. It has a role as a plant metabolite. It is a tautomer of a 4aH-phenothiazine, a 1H-phenothiazine and a 3H-phenothiazine.
IUPAC name: 10H-phenothiazine
SMILES: c1ccc2c(c1)Nc1ccccc1S2
SELFIES: [C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][O]
InChI: InChI=1S/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8,13H
Topological polar surface area: 37.3
XLogP: 4.2
The molecule is an N-acylsphingosine 1-phosphate(2-) in which the N-acyl group is specified as oleoyl; major species at pH 7.3. It is a conjugate base of a N-oleoylsphingosine 1-phosphate.
IUPAC name: [(E,2S,3R)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]octadec-4-enyl] phosphate
SMILES: CCCCCCCC/C=C\CCCCCCCC([O-])=N[C@@H](COP(=O)([O-])O)[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][Branch1][C][O-1][=N][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C@H1][Branch1][C][O][/C][=C][/C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C36H70NO6P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(39)37-34(33-43-44(40,41)42)35(38)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,29,31,34-35,38H,3-16,19-28,30,32-33H2,1-2H3,(H,37,39)(H2,40,41,42)/p-2/b18-17-,31-29+/t34-,35+/m0/s1
Topological polar surface area: 122.0
XLogP: 11.8
The molecule is one of three isomeric monoterpenes differing in the positions of their two double bonds (alpha- and beta-terpinene being the others). In gamma-terpinene the double bonds are at the 1- and 4-positions of the p-menthane skeleton. It has a role as an antioxidant, a plant metabolite, a volatile oil component and a human xenobiotic metabolite. It is a monoterpene and a cyclohexadiene.
IUPAC name: 1-methyl-4-propan-2-ylcyclohexa-1,4-diene
SMILES: CC1=CCC(C(C)C)=CC1
SELFIES: [C][C][=C][C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][C][Ring1][=Branch2]
InChI: InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,7-8H,5-6H2,1-3H3
Topological polar surface area: 0.0
XLogP: 2.8
The molecule is a phenylalanine derivative in which the hydrogen at position 4 on the benzene ring is replaced by a fluoro group. It is a phenylalanine derivative, a non-proteinogenic alpha-amino acid and a member of monofluorobenzenes.
IUPAC name: 2-amino-3-(4-fluorophenyl)propanoic acid
SMILES: NC(Cc1ccc(F)cc1)C(=O)O
SELFIES: [N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H10FNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)
Topological polar surface area: 63.3
XLogP: -1.9
The molecule is a polyunsaturated fatty aldehyde that is (2E,6E,8E,10E)-dodeca-2,6,8,10-tetraenal in which the pro-S hydrogen at position 5 has been replaced by a hydroxy group. It is a secondary allylic alcohol, an alpha,beta-unsaturated aldehyde, a polyunsaturated fatty aldehyde, a hydroxy fatty aldehyde and a medium-chain fatty aldehyde.
IUPAC name: (2E,5S,6E,8E,10E)-5-hydroxydodeca-2,6,8,10-tetraenal
SMILES: C/C=C/C=C/C=C/[C@@H](O)C/C=C/C=O
SELFIES: [C][/C][=C][/C][=C][/C][=C][/C@@H1][Branch1][C][O][C][/C][=C][/C][=O]
InChI: InChI=1S/C12H16O2/c1-2-3-4-5-6-9-12(14)10-7-8-11-13/h2-9,11-12,14H,10H2,1H3/b3-2+,5-4+,8-7+,9-6+/t12-/m1/s1
Topological polar surface area: 37.3
XLogP: 2.0