introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a 3-hydroxyacyl-CoA where the S-acyl group is specified as (S)-carnitinyl. It is a 3-hydroxy fatty acyl-CoA and an ammonium betaine. It is a conjugate acid of a (S)-carnitinyl-CoA(3-).
IUPAC name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-4-[[3-[2-[(3S)-3-hydroxy-4-(trimethylazaniumyl)butanoyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] phosphate
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@H](O)C[N+](C)(C)C
SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O-1][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][C@@H1][Branch1][C][O][C][Branch1][C][O][=N][C][C][C][Branch1][C][O][=N][C][C][S][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C28H49N8O18P3S/c1-28(2,23(41)26(42)31-7-6-18(38)30-8-9-58-19(39)10-16(37)11-36(3,4)5)13-51-57(48,49)54-56(46,47)50-12-17-22(53-55(43,44)45)21(40)27(52-17)35-15-34-20-24(29)32-14-33-25(20)35/h14-17,21-23,27,37,40-41H,6-13H2,1-5H3,(H7-,29,30,31,32,33,38,42,43,44,45,46,47,48,49)/t16-,17+,21+,22+,23-,27+/m0/s1
Topological polar surface area: 412.0
XLogP: -6.4
The molecule is an L-tryptophan derivative that is the 7-(3,3-dimethylallyl) derivative of L-tryptophan. It is a L-tryptophan derivative and a non-proteinogenic L-alpha-amino acid. It is a tautomer of a 7-(3-methylbut-2-enyl)-L-tryptophan zwitterion.
IUPAC name: (2S)-2-amino-3-[7-(3-methylbut-2-enyl)-1H-indol-3-yl]propanoic acid
SMILES: CC(C)=CCc1cccc2c(C[C@H](N)C(=O)O)c[nH]c12
SELFIES: [C][C][Branch1][C][C][=C][C][C][=C][C][=C][C][C][Branch1][O][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][=C][NH1][C][Ring1][#C][=Ring1][O]
InChI: InChI=1S/C16H20N2O2/c1-10(2)6-7-11-4-3-5-13-12(9-18-15(11)13)8-14(17)16(19)20/h3-6,9,14,18H,7-8,17H2,1-2H3,(H,19,20)/t14-/m0/s1
Topological polar surface area: 79.1
XLogP: 0.9
The molecule is an alkene that is propane with a double bond at position 1. It has a role as a refrigerant and a xenobiotic. It is an alkene and a gas molecular entity.
IUPAC name: prop-1-ene
SMILES: C=CC
SELFIES: [C][=C][C]
InChI: InChI=1S/C3H6/c1-3-2/h3H,1H2,2H3
Topological polar surface area: 0.0
XLogP: 1.4
The molecule is a trisaccharide consisting of D-glucuronic acid, alpha-D-xylosyl and D-glucuronic acid residues joined in sequence by (1->3)-linkages. A repeating unit in glycoprotein DAG1 It is a carbohydrate acid and a trisaccharide.
IUPAC name: (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R)-2-[(2S,3S,4S,5R,6R)-2-carboxy-3,5,6-trihydroxyoxan-4-yl]oxy-3,5-dihydroxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O=C(O)[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]3[C@@H](O)[C@H](O)O[C@H](C(=O)O)[C@H]3O)OC[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][=C][Branch1][C][O][C@H1][O][C@@H1][Branch2][Ring2][=Branch2][O][C@@H1][C@@H1][Branch1][C][O][C@@H1][Branch2][Ring1][Branch2][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@H1][Ring1][O][O][O][C][C@H1][Ring2][Ring1][Ring2][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][=C][O]
InChI: InChI=1S/C17H26O17/c18-2-1-30-16(33-10-6(22)12(14(27)28)31-15(29)7(10)23)8(24)9(2)32-17-5(21)3(19)4(20)11(34-17)13(25)26/h2-12,15-24,29H,1H2,(H,25,26)(H,27,28)/t2-,3+,4+,5-,6+,7-,8-,9+,10+,11+,12+,15-,16-,17-/m1/s1
Topological polar surface area: 283.0
XLogP: -5.2
The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate and diphosphate functions of 4-O-[(2R)-1-glycerylphosphonato]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate; major species at pH 7.3. It is a conjugate base of a 4-O-[(2R)-1-glycerylphosphono]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate.
IUPAC name: [(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[[(2R)-2,3-dihydroxypropoxy]-oxidophosphoryl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] [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] phosphate
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](CO)[C@@H](OP(=O)([O-])OC[C@H](O)CO)[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][Ring2][#Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][P][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@H1][Branch1][C][O][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring1][N][=C][Branch1][C][C][O-1][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][P][N][=C][Branch1][C][C][O-1]
InChI: InChI=1S/C74H125N2O22P3/c1-51(2)25-15-26-52(3)27-16-28-53(4)29-17-30-54(5)31-18-32-55(6)33-19-34-56(7)35-20-36-57(8)37-21-38-58(9)39-22-40-59(10)41-23-42-60(11)43-24-44-61(12)45-46-91-100(87,88)98-101(89,90)97-74-68(76-63(14)81)69(83)71(65(48-78)94-74)95-73-67(75-62(13)80)70(84)72(66(49-79)93-73)96-99(85,86)92-50-64(82)47-77/h25,27,29,31,33,35,37,39,41,43,45,64-74,77-79,82-84H,15-24,26,28,30,32,34,36,38,40,42,44,46-50H2,1-14H3,(H,75,80)(H,76,81)(H,85,86)(H,87,88)(H,89,90)/p-3/b52-27+,53-29+,54-31-,55-33-,56-35-,57-37-,58-39-,59-41-,60-43-,61-45-/t64-,65-,66-,67-,68-,69-,70-,71-,72-,73+,74-/m1/s1
Topological polar surface area: 374.0
XLogP: 11.0
The molecule is a C5-acylcarnitine having 2-methylbutyryl as the acyl substituent. It has a role as a human metabolite. It derives from a 2-methylbutyric acid.
IUPAC name: 3-(2-methylbutanoyloxy)-4-(trimethylazaniumyl)butanoate
SMILES: CCC(C)C(=O)OC(CC(=O)[O-])C[N+](C)(C)C
SELFIES: [C][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C12H23NO4/c1-6-9(2)12(16)17-10(7-11(14)15)8-13(3,4)5/h9-10H,6-8H2,1-5H3
Topological polar surface area: 66.4
XLogP: 1.8
The molecule is a monocarboxylic acid that is 2-chloro-4-fluorophenylacetic acid in which the phenyl group is substituted at position 5 by a 4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl group. A protoporphyrinogen oxidase inhibitor, it is used (usually as the corresponding ethyl ester proherbicide, pyraflufen-ethyl) for the control of broad-leaved weeds and grasses in a variety of crops. It has a role as an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor, a herbicide and an agrochemical. It is a member of monofluorobenzenes, a member of pyrazoles, a member of monochlorobenzenes, a biaryl, an aromatic ether and a monocarboxylic acid.
IUPAC name: 2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]acetic acid
SMILES: Cn1nc(-c2cc(OCC(=O)O)c(Cl)cc2F)c(Cl)c1OC(F)F
SELFIES: [C][N][N][=C][Branch2][Ring1][=Branch1][C][=C][C][Branch1][Branch2][O][C][C][=Branch1][C][=O][O][=C][Branch1][C][Cl][C][=C][Ring1][N][F][C][Branch1][C][Cl][=C][Ring2][Ring1][Ring1][O][C][Branch1][C][F][F]
InChI: InChI=1S/C13H9Cl2F3N2O4/c1-20-12(24-13(17)18)10(15)11(19-20)5-2-8(23-4-9(21)22)6(14)3-7(5)16/h2-3,13H,4H2,1H3,(H,21,22)
Topological polar surface area: 73.6
XLogP: 4.1
The molecule is a hydrate that is the dihydrate form of sodium tungstate. Combines with hydrogen peroxide for the oxidation of secondary amines to nitrones It has a role as a reagent. It contains a sodium tungstate.
IUPAC name: disodium;dioxido(dioxo)tungsten;dihydrate
SMILES: O.O.[Na+].[Na+].[O-].[O-].[O].[O].[W]
SELFIES: [O].[O].[Na+1].[Na+1].[O-1].[O-1].[OH0].[OH0].[W]
InChI: InChI=1S/2Na.2H2O.4O.W/h;;2*1H2;;;;;/q2*+1;;;;;2*-1;
Topological polar surface area: 82.3
The molecule is a monovalent inorganic anion obtained by removal of a proton from H2TeO3 It is a tellurium oxoanion and a monovalent inorganic anion. It is a conjugate base of a tellurous acid. It is a conjugate acid of a tellurite.
IUPAC name: hydrogen tellurite
SMILES: O=[Te]([O-])O
SELFIES: [O][=Te][Branch1][C][O-1][O]
InChI: InChI=1S/H2O3Te/c1-4(2)3/h(H2,1,2,3)/p-1
Topological polar surface area: 60.4
The molecule is an alpha-D-glucuronosyl diglyceride in which the acyl groups at the 1- and 2-positions are stearoyl (octadecanoyl) and palmitoyl (hexadecanoyl) respectively. It has a role as an antigen.
IUPAC name: (2S,3S,4S,5R,6S)-6-[(2S)-2-hexadecanoyloxy-3-octadecanoyloxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][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][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C43H80O11/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(44)51-33-35(34-52-43-40(48)38(46)39(47)41(54-43)42(49)50)53-37(45)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h35,38-41,43,46-48H,3-34H2,1-2H3,(H,49,50)/t35-,38+,39+,40-,41+,43+/m1/s1
Topological polar surface area: 169.0
XLogP: 13.8
The molecule is a flavin carrying a formyl group at C-10. It is a flavin and an amide. It derives from a 7,8-dimethylisoalloxazine.
IUPAC name: 7,8-dimethyl-2,4-dioxobenzo[g]pteridine-10-carbaldehyde
SMILES: Cc1cc2nc3c(O)nc(=O)nc-3n(C=O)c2cc1C
SELFIES: [C][C][=C][C][N][=C][C][Branch1][C][O][=N][C][=Branch1][C][=O][N][=C][Ring1][Branch2][N][Branch1][Ring1][C][=O][C][=Ring1][=C][C][=C][Ring2][Ring1][C][C]
InChI: InChI=1S/C13H10N4O3/c1-6-3-8-9(4-7(6)2)17(5-18)11-10(14-8)12(19)16-13(20)15-11/h3-5H,1-2H3,(H,16,19,20)
Topological polar surface area: 91.2
XLogP: 0.9
The molecule is a dipeptide formed from L-leucine and L-tryptophan residues. It has a role as a metabolite. It derives from a L-leucine and a L-tryptophan.
IUPAC name: (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILES: CC(C)C[C@H](N)C(O)=N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
SELFIES: [C][C][Branch1][C][C][C][C@H1][Branch1][C][N][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][O]
InChI: InChI=1S/C17H23N3O3/c1-10(2)7-13(18)16(21)20-15(17(22)23)8-11-9-19-14-6-4-3-5-12(11)14/h3-6,9-10,13,15,19H,7-8,18H2,1-2H3,(H,20,21)(H,22,23)/t13-,15-/m0/s1
Topological polar surface area: 108.0
XLogP: -0.8
The molecule is a member of the class of chalcones that is chalcone substituted by methoxy groups at positions 2', 6' and 7 and a dimethylpyrano ring substituted across positions 3' and 4'. Isolated from Pongamia pinnata, it has been found to induce quinone reductase. It has a role as a metabolite. It is a member of chalcones and an enol ether.
IUPAC name: (Z)-1-(5,7-dimethoxy-2,2-dimethylchromen-6-yl)-3-methoxy-3-phenylprop-2-en-1-one
SMILES: CO/C(=C\C(=O)c1c(OC)cc2c(c1OC)C=CC(C)(C)O2)c1ccccc1
SELFIES: [C][O][/C][=Branch2][Ring2][C][=C][\C][=Branch1][C][=O][C][=C][Branch1][Ring1][O][C][C][=C][C][=Branch1][=Branch1][=C][Ring1][Branch2][O][C][C][=C][C][Branch1][C][C][Branch1][C][C][O][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C23H24O5/c1-23(2)12-11-16-19(28-23)14-20(26-4)21(22(16)27-5)17(24)13-18(25-3)15-9-7-6-8-10-15/h6-14H,1-5H3/b18-13-
Topological polar surface area: 54.0
XLogP: 4.3
The molecule is an acetate ester obtained by the formal condensation of the hydroxy group of trans-4-coumaric acid with acetic acid. It is a member of cinnamic acids and a member of phenyl acetates. It derives from a trans-4-coumaric acid.
IUPAC name: (E)-3-(4-acetyloxyphenyl)prop-2-enoic acid
SMILES: CC(=O)Oc1ccc(/C=C/C(=O)O)cc1
SELFIES: [C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][Branch2][/C][=C][/C][=Branch1][C][=O][O][C][=C][Ring1][O]
InChI: InChI=1S/C11H10O4/c1-8(12)15-10-5-2-9(3-6-10)4-7-11(13)14/h2-7H,1H3,(H,13,14)/b7-4+
Topological polar surface area: 63.6
XLogP: 1.6
The molecule is the diacetate salt of caspofungin. It is used for the treatment of invasive candidiasis, and of aspergillosis in patients who are refractory to, or intolerant of, other therapy. It has a role as an antiinfective agent. It is an acetate salt and an antibiotic antifungal drug. It contains a caspofungin.
IUPAC name: acetic acid;N-[(3S,6S,9S,11R,15S,20R,21S,24S,25S)-21-(2-aminoethylamino)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide
SMILES: CC(=O)O.CC(=O)O.CCC(C)CC(C)CCCCCCCCC(O)=NC1C[C@@H](O)[C@@H](NCCN)N=C(O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CCN)N=C(O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)N=C(O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)N=C1O
SELFIES: [C][C][=Branch1][C][=O][O].[C][C][=Branch1][C][=O][O].[C][C][C][Branch1][C][C][C][C][Branch1][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][=N][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][Branch1][N][C][C][N][N][=C][Branch1][C][O][C@@H1][C@@H1][Branch1][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C@H1][Branch1][C][O][C][C][N][N][=C][Branch1][C][O][C@H1][Branch2][Ring1][Ring2][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][=C][Branch1][C][O][C@@H1][C][C@@H1][Branch1][C][O][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][N][=C][Ring2][Branch1][#Branch2][O]
InChI: InChI=1S/C52H88N10O15.2C2H4O2/c1-5-28(2)24-29(3)12-10-8-6-7-9-11-13-39(69)56-34-26-38(68)46(55-22-21-54)60-50(75)43-37(67)19-23-61(43)52(77)41(36(66)18-20-53)58-49(74)42(45(71)44(70)31-14-16-32(64)17-15-31)59-48(73)35-25-33(65)27-62(35)51(76)40(30(4)63)57-47(34)72;2*1-2(3)4/h14-17,28-30,33-38,40-46,55,63-68,70-71H,5-13,18-27,53-54H2,1-4H3,(H,56,69)(H,57,72)(H,58,74)(H,59,73)(H,60,75);2*1H3,(H,3,4)/t28?,29?,30-,33-,34?,35+,36-,37+,38-,40+,41+,42+,43+,44+,45+,46+;;/m1../s1
Topological polar surface area: 487.0
The molecule is 8-OH guanylated form of the deazaflavin coenzyme F420. It has a role as a coenzyme. It is a member of pyrimidoquinolines and a ribitol phosphate. It derives from a 7,8-didemethyl-8-hydroxy-5-deazariboflavin and a guanosine 5'-monophosphate.
IUPAC name: (2S)-2-[[(4S)-4-[[(2S)-2-[[(2R,3S,4S)-5-[8-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2,4-dioxopyrimido[4,5-b]quinolin-10-yl]-2,3,4-trihydroxypentoxy]-hydroxyphosphoryl]oxypropanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
SMILES: C[C@H](OP(=O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2nc(=O)nc(O)c-2cc2ccc(OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(O)nc(=N)[nH]c54)[C@H](O)[C@@H]3O)cc21)C(O)=N[C@@H](CCC(O)=N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
SELFIES: [C][C@H1][Branch2][Branch2][C][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][=N][C][=Branch1][C][=O][N][=C][Branch1][C][O][C][Ring1][Branch2][=C][C][=C][C][=C][Branch2][Ring2][N][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch2][Ring1][Ring2][N][C][=N][C][C][Branch1][C][O][=N][C][=Branch1][C][=N][NH1][C][=Ring1][Branch2][Ring1][O][C@H1][Branch1][C][O][C@@H1][Ring1][P][O][C][=C][Ring2][Ring1][=C][Ring2][Ring2][Branch2][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][#Branch1][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C39H48N10O25P2/c1-14(32(58)43-19(37(63)64)4-6-24(52)42-18(36(61)62)5-7-25(53)54)73-75(66,67)70-11-22(51)27(55)21(50)10-48-20-9-16(3-2-15(20)8-17-30(48)45-39(65)47-33(17)59)74-76(68,69)71-12-23-28(56)29(57)35(72-23)49-13-41-26-31(49)44-38(40)46-34(26)60/h2-3,8-9,13-14,18-19,21-23,27-29,35,50-51,55-57H,4-7,10-12H2,1H3,(H,42,52)(H,43,58)(H,53,54)(H,61,62)(H,63,64)(H,66,67)(H,68,69)(H,47,59,65)(H3,40,44,46,60)/t14-,18-,19-,21-,22+,23+,27-,28+,29+,35+/m0/s1
Topological polar surface area: 539.0
XLogP: -7.7
The molecule is an alkaloid that is the 6,8beta-dimethyl derivative of ergoline. It is a conjugate base of a festuclavine(1+). It derives from a hydride of an ergoline.
IUPAC name: (6aR,9R,10aR)-7,9-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
SMILES: C[C@@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
SELFIES: [C][C@@H1][C][C@@H1][C][=C][C][=C][C][NH1][C][=C][Branch1][=Branch1][C][Ring1][=Branch2][=Ring1][Branch1][C][C@H1][Ring1][N][N][Branch1][C][C][C][Ring1][P]
InChI: InChI=1S/C16H20N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-5,8,10,13,15,17H,6-7,9H2,1-2H3/t10-,13-,15-/m1/s1
Topological polar surface area: 19.0
XLogP: 3.2
The molecule is a multi-substituted pyrazolecarboxamide used in the industrial synthesis of sildenafil. It is a member of pyrazoles and a monocarboxylic acid amide.
IUPAC name: 4-amino-2-methyl-5-propylpyrazole-3-carboxamide
SMILES: CCCc1nn(C)c(C(N)=O)c1N
SELFIES: [C][C][C][C][=N][N][Branch1][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][N]
InChI: InChI=1S/C8H14N4O/c1-3-4-5-6(9)7(8(10)13)12(2)11-5/h3-4,9H2,1-2H3,(H2,10,13)
Topological polar surface area: 86.9
XLogP: 0.5
The molecule is a C-nitro compound comprising trans-cinnamic acid having a nitro group at position 3 on the phenyl ring. It derives from a trans-cinnamic acid.
IUPAC name: (E)-3-(3-nitrophenyl)prop-2-enoic acid
SMILES: O=C(O)/C=C/c1cccc([N+](=O)[O-])c1
SELFIES: [O][=C][Branch1][C][O][/C][=C][/C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2]
InChI: InChI=1S/C9H7NO4/c11-9(12)5-4-7-2-1-3-8(6-7)10(13)14/h1-6H,(H,11,12)/b5-4+
Topological polar surface area: 83.1
XLogP: 1.5
The molecule is a member of indoles, a member of ureas, a member of thiophenes and an organochlorine compound. It has a role as a non-steroidal anti-inflammatory drug and an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor.
IUPAC name: 5-chloro-2-hydroxy-3-(thiophene-2-carbonyl)indole-1-carboxamide
SMILES: N=C(O)n1c(O)c(C(=O)c2cccs2)c2cc(Cl)ccc21
SELFIES: [N][=C][Branch1][C][O][N][C][Branch1][C][O][=C][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][C]
InChI: InChI=1S/C14H9ClN2O3S/c15-7-3-4-9-8(6-7)11(13(19)17(9)14(16)20)12(18)10-2-1-5-21-10/h1-6,19H,(H2,16,20)
Topological polar surface area: 114.0
XLogP: 3.8
The molecule is a disaccharide phosphate that is N'-monoacetylchitobiose substituted at position 6' by a phospho group. It is an amino disaccharide and a disaccharide phosphate. It derives from a beta-D-glucosaminyl-(1->4)-D-glucosamine. It is a conjugate acid of a N'-monoacetylchitobiose-6'-phosphate(1-).
IUPAC name: [(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl dihydrogen phosphate
SMILES: CC(O)=N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](N)C(O)O[C@@H]2CO)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Ring1][Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][N][C][Branch1][C][O][O][C@@H1][Ring1][=Branch2][C][O][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][=Branch2][O]
InChI: InChI=1S/C14H27N2O13P/c1-4(18)16-8-11(21)9(19)6(3-26-30(23,24)25)28-14(8)29-12-5(2-17)27-13(22)7(15)10(12)20/h5-14,17,19-22H,2-3,15H2,1H3,(H,16,18)(H2,23,24,25)/t5-,6-,7-,8-,9-,10-,11-,12-,13?,14+/m1/s1
Topological polar surface area: 251.0
XLogP: -8.9
The molecule is a single-stranded DNA oligonucleotide comprised of one deoxycytidine, one deoxyadenosine and two deoxyguanosine residues connected by 3'->5' phosphodiester linkages in the sequence GCAG.
IUPAC name: [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
SMILES: N=c1ccn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(O)nc(=N)[nH]c54)C[C@@H]3O)[C@@H](COP(=O)(O)O[C@H]3C[C@H](n4cnc5c(O)nc(=N)[nH]c54)O[C@@H]3CO)O2)c(O)n1
SELFIES: [N][=C][C][=C][N][Branch2][#Branch2][Ring1][C@H1][C][C@H1][Branch2][=Branch1][N][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][C@@H1][Ring1][#C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch2][Ring1][Ring2][N][C][=N][C][C][Branch1][C][O][=N][C][=Branch1][C][=N][NH1][C][=Ring1][Branch2][Ring1][O][C][C@@H1][Ring1][S][O][C@@H1][Branch2][Ring2][#Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][C][C@H1][Branch2][Ring1][Ring2][N][C][=N][C][C][Branch1][C][O][=N][C][=Branch1][C][=N][NH1][C][=Ring1][Branch2][Ring1][O][O][C@@H1][Ring1][S][C][O][O][Ring2][=Branch1][=Branch2][C][Branch1][C][O][=N][Ring2][=Branch1][S]
InChI: InChI=1S/C39H49N18O21P3/c40-23-1-2-54(39(62)49-23)25-5-17(21(74-25)9-70-80(65,66)76-16-4-27(72-19(16)7-58)57-14-48-30-34(57)51-38(43)53-36(30)61)77-81(67,68)71-10-22-18(6-26(75-22)55-12-46-28-31(41)44-11-45-32(28)55)78-79(63,64)69-8-20-15(59)3-24(73-20)56-13-47-29-33(56)50-37(42)52-35(29)60/h1-2,11-22,24-27,58-59H,3-10H2,(H,63,64)(H,65,66)(H,67,68)(H2,40,49,62)(H2,41,44,45)(H3,42,50,52,60)(H3,43,51,53,61)/t15-,16-,17-,18-,19+,20+,21+,22+,24+,25+,26+,27+/m0/s1
Topological polar surface area: 544.0
XLogP: -8.6
The molecule is a 2-hydroxy fatty acid that is (9Z)-hexadecenoic acid which is substituted by a hydroxy group at position 2. It is a 2-hydroxy fatty acid, a long-chain fatty acid and a hydroxy monounsaturated fatty acid. It derives from a palmitoleic acid. It is a conjugate acid of a 2-hydroxypalmitoleate.
IUPAC name: (Z)-2-hydroxyhexadec-9-enoic acid
SMILES: CCCCCC/C=C\CCCCCCC(O)C(=O)O
SELFIES: [C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C16H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(17)16(18)19/h7-8,15,17H,2-6,9-14H2,1H3,(H,18,19)/b8-7-
Topological polar surface area: 57.5
XLogP: 5.4
The molecule is a saponin that is the 3-O-beta-glucuronide of soyasapogenol E. It is a beta-D-glucosiduronic acid and a triterpenoid saponin. It derives from a soyasapogenol E. It is a conjugate acid of a soyasapogenol E 3-O-beta-glucuronate.
IUPAC name: (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-oxo-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: CC1(C)CC(=O)[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
SELFIES: [C][C][Branch1][C][C][C][C][=Branch1][C][=O][C@][Branch1][C][C][C][C][C@][Branch1][C][C][C][=Branch2][Branch1][O][=C][C][C@@H1][C@@][Branch1][C][C][C][C][C@H1][Branch2][Ring1][Branch2][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@][Branch1][C][C][Branch1][Ring1][C][O][C@@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][S][C][C@@H1][Ring2][Ring2][=Branch1][C][Ring2][Ring2][N]
InChI: InChI=1S/C36H56O9/c1-31(2)16-20-19-8-9-22-33(4)12-11-24(44-30-27(41)25(39)26(40)28(45-30)29(42)43)34(5,18-37)21(33)10-13-36(22,7)35(19,6)15-14-32(20,3)23(38)17-31/h8,20-22,24-28,30,37,39-41H,9-18H2,1-7H3,(H,42,43)/t20-,21+,22+,24-,25-,26-,27+,28-,30+,32+,33-,34+,35+,36+/m0/s1
Topological polar surface area: 154.0
XLogP: 4.7