introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an alpha-amino-acid radical derived from tryptophan. It derives from a tryptophan. It is a conjugate base of a tryptophanyl radical cation.
SMILES: NC(CC1=C[N]c2ccccc21)C(=O)O
SELFIES: [N][C][Branch1][#C][C][C][=C][NH0][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=Branch1][C][=O][O]
InChI: InChI=1S/C11H11N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9H,5,12H2,(H,14,15)
Topological polar surface area: 76.2
XLogP: -1.2
The molecule is a hydroxyarginine in which the hydroxy group is located at position 4. It is a hydroxyarginine, a secondary alcohol, a non-proteinogenic alpha-amino acid and a member of guanidines.
IUPAC name: 2-amino-5-(diaminomethylideneamino)-4-hydroxypentanoic acid
SMILES: N=C(N)NCC(O)CC(N)C(=O)O
SELFIES: [N][=C][Branch1][C][N][N][C][C][Branch1][C][O][C][C][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H14N4O3/c7-4(5(12)13)1-3(11)2-10-6(8)9/h3-4,11H,1-2,7H2,(H,12,13)(H4,8,9,10)
Topological polar surface area: 148.0
XLogP: -5.2
The molecule is a nucleotide-sugar oxoanion resulting from the removal of two protons from the diphosphate group of UDP-beta-L-arabinofuranose. It is a conjugate base of an UDP-beta-L-arabinofuranose.
IUPAC name: [(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
SMILES: O=c1nc([O-])ccn1[C@@H]1O[C@H](COP(=O)([O-])OP(=O)(O)O[C@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O
SELFIES: [O][=C][N][=C][Branch1][C][O-1][C][=C][N][Ring1][#Branch1][C@@H1][O][C@H1][Branch2][Ring2][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][O][C@@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][=Branch2][O]
InChI: InChI=1S/C14H22N2O16P2/c17-3-5-8(19)11(22)13(30-5)31-34(26,27)32-33(24,25)28-4-6-9(20)10(21)12(29-6)16-2-1-7(18)15-14(16)23/h1-2,5-6,8-13,17,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/p-2/t5-,6+,8-,9+,10+,11+,12+,13+/m0/s1
Topological polar surface area: 277.0
XLogP: -5.9
The molecule is a carotenol that is carotenol psi,psi-carotene substituted by a hydroxy group. It derives from a hydride of a lycopene.
IUPAC name: (2E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaen-1-ol
SMILES: CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CC/C=C(\C)CO
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][=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][O]
InChI: InChI=1S/C40H56O/c1-33(2)18-12-21-36(5)24-15-27-37(6)25-13-22-34(3)19-10-11-20-35(4)23-14-26-38(7)28-16-29-39(8)30-17-31-40(9)32-41/h10-11,13-16,18-20,22-29,31,41H,12,17,21,30,32H2,1-9H3/b11-10+,22-13+,23-14+,27-15+,28-16+,34-19+,35-20+,36-24+,37-25+,38-26+,39-29+,40-31+
Topological polar surface area: 20.2
XLogP: 14.3
The molecule is an azaphilone that is 9,9a-dihydro-6H-furo[2,3-h]isochromene-6,8(6aH)-dione substituted by a chloro group at position 5, a 3-hydroxy-2-methylbutanoyl group at position 9, a methyl group at position 6a and a 3-methylpent-1-en-1yl group at position 3. It has been isolated from Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a beta-hydroxy ketone, a gamma-lactone, an azaphilone, an enone, an organic heterotricyclic compound, an organochlorine compound and a secondary alcohol.
IUPAC name: (6aS,9R,9aS)-5-chloro-9-[(2S,3S)-3-hydroxy-2-methylbutanoyl]-6a-methyl-3-[(E,3S)-3-methylpent-1-enyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione
SMILES: CC[C@H](C)/C=C/C1=CC2=C(Cl)C(=O)[C@@]3(C)OC(=O)[C@@H](C(=O)[C@@H](C)[C@H](C)O)[C@H]3C2=CO1
SELFIES: [C][C][C@H1][Branch1][C][C][/C][=C][/C][=C][C][=C][Branch1][C][Cl][C][=Branch1][C][=O][C@@][Branch1][C][C][O][C][=Branch1][C][=O][C@@H1][Branch1][=C][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C@H1][Branch1][C][C][O][C@H1][Ring1][=C][C][Ring2][Ring1][Ring2][=C][O][Ring2][Ring1][Branch2]
InChI: InChI=1S/C23H27ClO6/c1-6-11(2)7-8-14-9-15-16(10-29-14)18-17(20(26)12(3)13(4)25)22(28)30-23(18,5)21(27)19(15)24/h7-13,17-18,25H,6H2,1-5H3/b8-7+/t11-,12-,13-,17+,18+,23-/m0/s1
Topological polar surface area: 89.9
XLogP: 3.3
The molecule is a buffer substance useful for calibration of glass electrodes and for the preparation of the biochemical and biological buffer solutions; pKa = 6.46 at 25 鈩? It has a role as a buffer. It derives from a member of tris.
IUPAC name: 2-[bis(2-hydroxyethyl)amino]-2-(hydroxymethyl)propane-1,3-diol
SMILES: OCCN(CCO)C(CO)(CO)CO
SELFIES: [O][C][C][N][Branch1][Ring2][C][C][O][C][Branch1][Ring1][C][O][Branch1][Ring1][C][O][C][O]
InChI: InChI=1S/C8H19NO5/c10-3-1-9(2-4-11)8(5-12,6-13)7-14/h10-14H,1-7H2
Topological polar surface area: 104.0
XLogP: -3.3
The molecule is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl and the acyl groups at positions 1 and 2 are specified as hexadecyl and formyl respectively. It has a role as a mouse metabolite.
IUPAC name: [(2R)-2-formyloxy-3-hexadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC=O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C][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][O][C][=O]
InChI: InChI=1S/C25H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-30-22-25(31-24-27)23-33-34(28,29)32-21-19-26(2,3)4/h24-25H,5-23H2,1-4H3/t25-/m1/s1
Topological polar surface area: 94.1
XLogP: 6.5
The molecule is a polyunsaturated fatty acid anion that is the conjugate base of all-cis-docosa-7,10,13,16-tetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a polyunsaturated fatty acid anion, a long-chain fatty acid anion, a docosatetraenoate and a (7Z,10Z,13Z,16Z)-docosatetraenoyl derivative. It is a conjugate base of an all-cis-docosa-7,10,13,16-tetraenoic acid.
IUPAC name: (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=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][O-1]
InChI: InChI=1S/C22H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-21H2,1H3,(H,23,24)/p-1/b7-6-,10-9-,13-12-,16-15-
Topological polar surface area: 40.1
XLogP: 8.0
The molecule is an imidazo[2,1-i]purine. It has a role as a mutagen. It derives from an adenine. It is a tautomer of a 3H-imidazo[2,1-i]purine.
IUPAC name: 1H-imidazo[2,1-f]purine
SMILES: c1cn2cnc3[nH]cnc3c2n1
SELFIES: [C][=C][N][C][=N][C][NH1][C][=N][C][=Ring1][Branch1][C][Ring1][=Branch2][=N][Ring1][N]
InChI: InChI=1S/C7H5N5/c1-2-12-4-11-6-5(7(12)8-1)9-3-10-6/h1-4H,(H,9,10)
Topological polar surface area: 58.9
XLogP: 1.0
The molecule is a pentacyclic triterpenoid saponin isolated from the aerial parts of Dianthus versicolor. It has been shown to exhibit cytotoxic activity against a panel of cancer cell lines. It has a role as an antineoplastic agent and a plant metabolite. It is a carboxylic ester, a hydroxy carboxylic acid, a pentacyclic triterpenoid, a tetrasaccharide derivative and a triterpenoid saponin. It derives from a 3-hydroxy-3-methylglutaric acid and a gypsogenic acid. It derives from a hydride of an oleanane.
IUPAC name: (3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-6-[[(2R,3R,4S,5S,6R)-6-[[(3S)-4-carboxy-3-hydroxy-3-methylbutanoyl]oxymethyl]-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxycarbonyl-3-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
SMILES: CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](COC(=O)C[C@@](C)(O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]2C1
SELFIES: [C][C][Branch1][C][C][C][C][C@][Branch2][Branch2][=Branch2][C][=Branch1][C][=O][O][C@@H1][O][C@H1][Branch2][Branch1][=N][C][O][C@@H1][O][C@H1][Branch2][Ring1][Branch1][C][O][C][=Branch1][C][=O][C][C@@][Branch1][C][C][Branch1][C][O][C][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring2][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][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Ring2][Branch1][Branch1][O][C][C][C@][Branch1][C][C][C][=Branch2][Ring2][Branch1][=C][C][C@@H1][C@@][Branch1][C][C][C][C][C@H1][Branch1][C][O][C@@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Ring1][N][C][C][C@][Ring1][S][Ring2][Ring1][Branch1][C][C@@H1][Ring2][#Branch1][Ring1][C][Ring2][#Branch1][Branch2]
InChI: InChI=1S/C60H94O29/c1-54(2)14-16-60(17-15-57(5)25(26(60)18-54)8-9-31-56(4)12-11-33(63)59(7,52(77)78)32(56)10-13-58(31,57)6)53(79)89-50-45(76)46(87-48-43(74)40(71)36(67)27(21-61)83-48)39(70)30(85-50)24-82-51-47(88-49-44(75)41(72)37(68)28(22-62)84-49)42(73)38(69)29(86-51)23-81-35(66)20-55(3,80)19-34(64)65/h8,26-33,36-51,61-63,67-76,80H,9-24H2,1-7H3,(H,64,65)(H,77,78)/t26-,27+,28+,29+,30+,31+,32+,33-,36+,37+,38+,39+,40-,41-,42-,43+,44+,45+,46-,47+,48-,49-,50-,51+,55-,56+,57+,58+,59-,60-/m0/s1
Topological polar surface area: 475.0
XLogP: -1.4
The molecule is a carbamate ester that is the 2,2,2-trifluoroethyl ester of [(2S)-3-methyl-1-(4-methylbenzamido)butan-2-yl]carbamic acid. It is a novel systemic fungicide used for controlling rice blast. It has a role as an antifungal agrochemical. It is a member of benzamides, a carbamate ester, an organofluorine compound and a carbamate fungicide.
IUPAC name: 2,2,2-trifluoroethyl N-[(2S)-3-methyl-1-[(4-methylbenzoyl)amino]butan-2-yl]carbamate
SMILES: Cc1ccc(C(=O)NC[C@@H](N=C(O)OCC(F)(F)F)C(C)C)cc1
SELFIES: [C][C][=C][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][S][N][=C][Branch1][C][O][O][C][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][C][C][C][=C][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C16H21F3N2O3/c1-10(2)13(21-15(23)24-9-16(17,18)19)8-20-14(22)12-6-4-11(3)5-7-12/h4-7,10,13H,8-9H2,1-3H3,(H,20,22)(H,21,23)/t13-/m1/s1
Topological polar surface area: 67.4
XLogP: 3.8
The molecule is an organic cation resulting from the protonation of the nitrogen of quininib. The major species below pH 4. It is a conjugate acid of a quininib.
IUPAC name: 2-[(E)-2-quinolin-1-ium-2-ylethenyl]phenol
SMILES: Oc1ccccc1/C=C/c1ccc2ccccc2[nH+]1
SELFIES: [O][C][=C][C][=C][C][=C][Ring1][=Branch1][/C][=C][/C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=NH1+1][Ring1][#Branch2]
InChI: InChI=1S/C17H13NO/c19-17-8-4-2-6-14(17)10-12-15-11-9-13-5-1-3-7-16(13)18-15/h1-12,19H/p+1/b12-10+
Topological polar surface area: 34.4
XLogP: 4.3
The molecule is a 2,6-diaminopurine that is an analogue of abacavir in which the cyclopropylamino group at position 6 of the purine moiety is replaced by an azetidin-1-yl group. One of a series of synthesised abacavir analogues with antiviral activity found to stimulate IFN-gamma secretion in abacavir-responsive clones. It has a role as an antiviral agent. It derives from an abacavir.
IUPAC name: [(1S,4R)-4-[2-amino-6-(azetidin-1-yl)purin-9-yl]cyclopent-2-en-1-yl]methanol
SMILES: N=c1nc2c(ncn2[C@H]2C=C[C@@H](CO)C2)c(N2CCC2)[nH]1
SELFIES: [N][=C][N][=C][C][Branch1][P][N][=C][N][Ring1][Branch1][C@H1][C][=C][C@@H1][Branch1][Ring1][C][O][C][Ring1][#Branch1][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring2][NH1][Ring2][Ring1][Ring2]
InChI: InChI=1S/C14H18N6O/c15-14-17-12(19-4-1-5-19)11-13(18-14)20(8-16-11)10-3-2-9(6-10)7-21/h2-3,8-10,21H,1,4-7H2,(H2,15,17,18)/t9-,10+/m1/s1
Topological polar surface area: 93.1
XLogP: 0.6
The molecule is a quinolone that is 4-oxo-1,4-dihydroquinoline which is substituted at positions 1, 3, 6 and 7 by ethyl, carboxy, fluorine, and 4-methylpiperazin-1-yl groups, respectively. It has a role as an antiinfective agent, a DNA synthesis inhibitor and an antibacterial drug. It is a quinolone, a N-arylpiperazine, a N-alkylpiperazine, a quinolone antibiotic, a fluoroquinolone antibiotic and a monocarboxylic acid.
IUPAC name: 1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
SMILES: CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21
SELFIES: [C][C][N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][=C][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C17H20FN3O3/c1-3-20-10-12(17(23)24)16(22)11-8-13(18)15(9-14(11)20)21-6-4-19(2)5-7-21/h8-10H,3-7H2,1-2H3,(H,23,24)
Topological polar surface area: 64.099
XLogP: 0.3
The molecule is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 26 carbons and 0 double bonds. 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]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@H](O)CCCCCCCCCCC(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@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C49H97NO9/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28-31-34-37-44(53)50-41(39-58-49-48(57)47(56)46(55)43(38-51)59-49)45(54)42(52)36-33-30-27-25-24-26-29-32-35-40(2)3/h40-43,45-49,51-52,54-57H,4-39H2,1-3H3,(H,50,53)/t41-,42+,43+,45-,46+,47-,48+,49+/m0/s1
Topological polar surface area: 169.0
XLogP: 15.2
The molecule is an organic heterotetracyclic compound that has a furonaphthodioxole skeleton bearing 3,4,5-trimethoxyphenyl and hydroxy substituents. It has a role as an antineoplastic agent, a tyrosine kinase inhibitor, an insulin-like growth factor receptor 1 antagonist and a plant metabolite. It is a lignan, a furonaphthodioxole and an organic heterotetracyclic compound.
IUPAC name: (5R,5aR,8aS,9R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)[C@@H]23)OCO4)cc(OC)c1OC
SELFIES: [C][O][C][=C][C][Branch2][Ring2][C][C@@H1][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C@H1][C][O][C][=Branch1][C][=O][C@@H1][Ring1][#C][Ring1][=Branch1][O][C][O][Ring1][#C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch2][O][C]
InChI: InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18+,19+,20-/m0/s1
Topological polar surface area: 92.7
XLogP: 2.0
The molecule is a homodetic cyclic decapeptide consisting of D-Phe, L-Pro, L-Trp, D-Trp, L-Asn, L-Gln, L-Tyr, L-Val, L-Orn, and L-Leu residues coupled in sequence and cyclised head-to-tail. It has a role as an antibacterial agent, a metabolite and a bacterial metabolite. It is a homodetic cyclic peptide, a macrocycle and a peptide antibiotic.
IUPAC name: 3-[(3R,6S,9S,12S,15S,18S,21S,24R,27S,30S)-21-(2-amino-2-oxoethyl)-9-(3-aminopropyl)-3-benzyl-15-[(4-hydroxyphenyl)methyl]-24,27-bis(1H-indol-3-ylmethyl)-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-12-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-18-yl]propanamide
SMILES: CC(C)C[C@@H]1N=C(O)[C@H](CCCN)N=C(O)[C@H](C(C)C)N=C(O)[C@H](Cc2ccc(O)cc2)N=C(O)[C@H](CCC(=N)O)N=C(O)[C@H](CC(=N)O)N=C(O)[C@@H](Cc2c[nH]c3ccccc23)N=C(O)[C@H](Cc2c[nH]c3ccccc23)N=C(O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N=C1O
SELFIES: [C][C][Branch1][C][C][C][C@@H1][N][=C][Branch1][C][O][C@H1][Branch1][Branch1][C][C][C][N][N][=C][Branch1][C][O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][=C][Branch1][C][O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][=C][Branch1][C][O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=N][O][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=N][O][N][=C][Branch1][C][O][C@@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][=C][Branch1][C][O][C@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][=C][Branch1][C][O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring2][#Branch1][=N][O]
InChI: InChI=1S/C70H89N15O13/c1-38(2)30-51-63(91)83-56(32-40-14-6-5-7-15-40)70(98)85-29-13-21-57(85)68(96)82-54(34-43-37-75-48-19-11-9-17-46(43)48)65(93)80-53(33-42-36-74-47-18-10-8-16-45(42)47)64(92)81-55(35-59(73)88)66(94)76-50(26-27-58(72)87)62(90)79-52(31-41-22-24-44(86)25-23-41)67(95)84-60(39(3)4)69(97)77-49(20-12-28-71)61(89)78-51/h5-11,14-19,22-25,36-39,49-57,60,74-75,86H,12-13,20-21,26-35,71H2,1-4H3,(H2,72,87)(H2,73,88)(H,76,94)(H,77,97)(H,78,89)(H,79,90)(H,80,93)(H,81,92)(H,82,96)(H,83,91)(H,84,95)/t49-,50-,51-,52-,53+,54-,55-,56+,57-,60-/m0/s1
Topological polar surface area: 446.0
XLogP: 3.0
The molecule is a linear tetrapyrrole, product of heme degradation. An isomer of bilirubin. It has a role as a metabolite. It is a member of biladienes and a dicarboxylic acid.
IUPAC name: 3-[2-[[3-(2-carboxyethyl)-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(E)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
SMILES: C=CC1=C(C)/C(=C\c2[nH]c(Cc3[nH]c(/C=C4\N=C(O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)N=C1O
SELFIES: [C][=C][C][=C][Branch1][C][C][/C][=Branch2][Branch1][O][=C][\C][NH1][C][Branch2][Ring2][Branch1][C][C][NH1][C][Branch1][P][/C][=C][\N][=C][Branch1][C][O][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][=C][Branch1][C][C][C][=Ring1][S][C][C][C][=Branch1][C][=O][O][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Ring2][Ring1][S][C][N][=C][Ring2][Ring2][Branch2][O]
InChI: InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13+,27-14-
Topological polar surface area: 164.0
XLogP: 2.9
The molecule is an icosadienoic acid in which the two double bonds have Z-geochemistry and are located at positions 8 and 11. It is a conjugate acid of an (8Z,11Z)-icosadienoate(1-).
IUPAC name: (8Z,11Z)-icosa-8,11-dienoic acid
SMILES: CCCCCCCC/C=C\C/C=C\CCCCCCC(=O)O
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10,12-13H,2-8,11,14-19H2,1H3,(H,21,22)/b10-9-,13-12-
Topological polar surface area: 37.3
XLogP: 7.9
The molecule is a monocarboxylic acid that is 2-phenoxypropanoic acid in which the hydrogen at the para position of the phenyl ring has been replaced by a [3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy group. It is a member of pyridines, an aromatic ether, a monocarboxylic acid, an organofluorine compound and an organochlorine compound.
IUPAC name: 2-[4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxyphenoxy]propanoic acid
SMILES: CC(Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)C(=O)O
SELFIES: [C][C][Branch2][Ring2][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl][C][=C][Ring2][Ring1][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C15H11ClF3NO4/c1-8(14(21)22)23-10-2-4-11(5-3-10)24-13-12(16)6-9(7-20-13)15(17,18)19/h2-8H,1H3,(H,21,22)
Topological polar surface area: 68.6
XLogP: 4.2
The molecule is a kaempferol O-glucoside that is the decaacetate ester derivative of paeonoside. Isolated from the aerial parts of Delphinium staphisagria, it exhibits trypanocidal activity. It has a role as a metabolite, a trypanocidal drug and a plant metabolite. It is a beta-D-glucoside, an acetate ester and a kaempferol O-glucoside. It derives from a kaempferol-3-O-beta-D-glucopyranosyl-7-O-beta-D-glucopyranoside.
IUPAC name: [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-acetyloxy-2-(4-acetyloxyphenyl)-4-oxo-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxychromen-7-yl]oxyoxan-2-yl]methyl acetate
SMILES: CC(=O)OC[C@H]1O[C@@H](Oc2cc(OC(C)=O)c3c(=O)c(O[C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)c(-c4ccc(OC(C)=O)cc4)oc3c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
SELFIES: [C][C][=Branch1][C][=O][O][C][C@H1][O][C@@H1][Branch2][#Branch1][O][O][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][=C][C][=Branch1][C][=O][C][Branch2][Ring2][#Branch2][O][C@@H1][O][C@H1][Branch1][Branch2][C][O][C][Branch1][C][C][=O][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@H1][Ring2][Ring1][Ring1][O][C][Branch1][C][C][=O][=C][Branch1][P][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][O][C][Ring2][Ring2][=Branch2][=C][Ring2][Ring2][P][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Ring2][Branch1][S][O][C][Branch1][C][C][=O]
InChI: InChI=1S/C47H50O26/c1-19(48)59-17-34-39(63-23(5)52)42(65-25(7)54)44(67-27(9)56)46(71-34)69-31-15-32(62-22(4)51)36-33(16-31)70-38(29-11-13-30(14-12-29)61-21(3)50)41(37(36)58)73-47-45(68-28(10)57)43(66-26(8)55)40(64-24(6)53)35(72-47)18-60-20(2)49/h11-16,34-35,39-40,42-47H,17-18H2,1-10H3/t34-,35-,39-,40-,42+,43+,44-,45-,46-,47+/m1/s1
Topological polar surface area: 326.0
XLogP: 2.1
The molecule is a 1-(Z)-alk-1-enyl-sn-glycero-3-phosphocholine in which the alkenyl group is (1Z,9Z)-octadecadienyl. It has a role as a mouse metabolite and a human metabolite.
IUPAC name: [(2R)-2-hydroxy-3-[(1Z,9Z)-octadeca-1,9-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCC/C=C\CCCCCC/C=C\OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][/C][=C][\O][C][C@@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C26H52NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-31-24-26(28)25-33-34(29,30)32-23-21-27(2,3)4/h12-13,20,22,26,28H,5-11,14-19,21,23-25H2,1-4H3/b13-12-,22-20-/t26-/m1/s1
Topological polar surface area: 88.0
XLogP: 6.3
The molecule is a dinitrobenzene that is benzene disubstituted at positions 1 and 3 with nitro groups. It has a role as a neurotoxin.
IUPAC name: 1,3-dinitrobenzene
SMILES: O=[N+]([O-])c1cccc([N+](=O)[O-])c1
SELFIES: [O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2]
InChI: InChI=1S/C6H4N2O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H
Topological polar surface area: 91.6
XLogP: 1.5
The molecule is an organic anion resulting from the deprotonation of the phosphinic acid group of (2R)-glufosinate zwitterion. It is a conjugate base of a (2R)-glufosinate zwitterion.
IUPAC name: (2R)-2-azaniumyl-4-[methyl(oxido)phosphoryl]butanoate
SMILES: CP(=O)(O)CC[C@@H](N)C(=O)[O-]
SELFIES: [C][P][=Branch1][C][=O][Branch1][C][O][C][C][C@@H1][Branch1][C][N][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C5H12NO4P/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)(H,9,10)/p-1/t4-/m1/s1
Topological polar surface area: 108.0
XLogP: -3.8