introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a seven-membered oligopeptide comprising Arg, Pro, Pro, Gly, Phe, Ser, and Pro residues joined in sequence by peptide bonds. It is a metabolite of bradykinin lacking the Phe residue at position 8 and the Arg residue at position 9. It has a role as a human metabolite and a rat metabolite. It is a conjugate base of a [des-Phe(8), des-Arg(9)]-bradykinin(1+).
IUPAC name: (2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid
SMILES: N=C(N)NCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(O)=NCC(O)=N[C@@H](Cc1ccccc1)C(O)=N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)O
SELFIES: [N][=C][Branch1][C][N][N][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C35H52N10O9/c36-22(10-4-14-39-35(37)38)31(50)44-16-6-12-26(44)33(52)43-15-5-11-25(43)30(49)40-19-28(47)41-23(18-21-8-2-1-3-9-21)29(48)42-24(20-46)32(51)45-17-7-13-27(45)34(53)54/h1-3,8-9,22-27,46H,4-7,10-20,36H2,(H,40,49)(H,41,47)(H,42,48)(H,53,54)(H4,37,38,39)/t22-,23-,24-,25-,26-,27-/m0/s1
Topological polar surface area: 296.0
XLogP: -4.7
The molecule is a steroid that has a structure based on a 21-carbon (pregnane) skeleton. Note that individual examples may have ring substituents at other positions and/or contain double bonds, aromatic A-rings, expanded/contracted rings etc., so the formula and mass may vary from that given for the generic structure.
IUPAC name: 17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
SMILES: CCC1CCC2C3CCC4CCCCC4(C)C3CCC12C
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Ring1][=Branch1][Branch1][C][C][C][Ring1][O][C][C][C][Ring2][Ring1][C][Ring1][#C][C]
InChI: InChI=1S/C21H36/c1-4-15-9-11-18-17-10-8-16-7-5-6-13-20(16,2)19(17)12-14-21(15,18)3/h15-19H,4-14H2,1-3H3
Topological polar surface area: 0.0
XLogP: 8.4
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 4-oxobutyl respectively. It derives from a 5-oxopentanoic acid and a hexadecan-1-ol.
IUPAC name: [(2R)-3-hexadecoxy-2-(5-oxopentanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=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][=Branch1][C][=O][C][C][C][C][=O]
InChI: InChI=1S/C29H58NO8P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-35-26-28(38-29(32)21-18-19-23-31)27-37-39(33,34)36-25-22-30(2,3)4/h23,28H,5-22,24-27H2,1-4H3/t28-/m1/s1
Topological polar surface area: 111.0
XLogP: 6.2
The molecule is the (1R)-1-carboxyethyl derivative of L-arginine. It is a metabolite released by plant tumours. It has a role as a xenobiotic metabolite and an animal metabolite. It is an amino acid opine, a D-arginine derivative, a member of guanidines, a secondary amino compound and an amino dicarboxylic acid. It is a conjugate acid of a D-octopine(1-). It is a tautomer of a D-octopine dizwitterion.
IUPAC name: (2S)-2-[[(1R)-1-carboxyethyl]amino]-5-(diaminomethylideneamino)pentanoic acid
SMILES: C[C@@H](N[C@@H](CCCNC(=N)N)C(=O)O)C(=O)O
SELFIES: [C][C@@H1][Branch2][Ring1][Ring1][N][C@@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H18N4O4/c1-5(7(14)15)13-6(8(16)17)3-2-4-12-9(10)11/h5-6,13H,2-4H2,1H3,(H,14,15)(H,16,17)(H4,10,11,12)/t5-,6+/m1/s1
Topological polar surface area: 151.0
XLogP: -3.7
The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoic acid. It is an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoyl-CoA(4-).
IUPAC name: S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (2E,11Z,14Z,17Z,20Z,23Z)-hexacosa-2,11,14,17,20,23-hexaenethioate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC/C=C/C(=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][C][/C][=C][/C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O][C][C][N][=C][Branch1][C][O][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][O]
InChI: InChI=1S/C47H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h5-6,8-9,11-12,14-15,17-18,26-27,34-36,40-42,46,57-58H,4,7,10,13,16,19-25,28-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/b6-5-,9-8-,12-11-,15-14-,18-17-,27-26+/t36-,40-,41-,42+,46-/m1/s1
Topological polar surface area: 389.0
XLogP: 3.3
The molecule is an (omega-1)-hydroxy fatty acid that is nonadecanoic acid in which the 18-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid and a long-chain fatty acid. It derives from a nonadecanoic acid.
IUPAC name: (18R)-18-hydroxynonadecanoic acid
SMILES: C[C@@H](O)CCCCCCCCCCCCCCCCC(=O)O
SELFIES: [C][C@@H1][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/C19H38O3/c1-18(20)16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19(21)22/h18,20H,2-17H2,1H3,(H,21,22)/t18-/m1/s1
Topological polar surface area: 57.5
XLogP: 7.0
The molecule is a monocarboxylic acid anion that is the conjugate base of (1R,10aS)-1,4,10,10a-tetrahydrophenazine-1-carboxylic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a monocarboxylic acid anion and an aromatic amino-acid anion. It is a conjugate base of a (1R,10aS)-1,4,10,10a-tetrahydrophenazine-1-carboxylic acid.
IUPAC name: (1R,10aS)-1,4,10,10a-tetrahydrophenazine-1-carboxylate
SMILES: O=C([O-])[C@@H]1C=CCC2=Nc3ccccc3N[C@H]21
SELFIES: [O][=C][Branch1][C][O-1][C@@H1][C][=C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@H1][Ring1][#Branch2][Ring1][=C]
InChI: InChI=1S/C13H12N2O2/c16-13(17)8-4-3-7-11-12(8)15-10-6-2-1-5-9(10)14-11/h1-6,8,12,15H,7H2,(H,16,17)/p-1/t8-,12+/m1/s1
Topological polar surface area: 64.5
XLogP: 2.2
The molecule is a racemate composed of equimolar amounts of dextrobupivacaine(1+) and levobupivacaine(1+). It contains a levobupivacaine(1+) and a dextrobupivacaine(1+). It is a conjugate acid of a bupivacaine.
IUPAC name: 1-butyl-N-(2,6-dimethylphenyl)piperidin-1-ium-2-carboxamide
SMILES: CCCCN1CCCCC1C(O)=[NH+]c1c(C)cccc1C
SELFIES: [C][C][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][O][=NH1+1][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C]
InChI: InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)/p+1
Topological polar surface area: 33.5
XLogP: 3.4
The molecule is a doubly-charged N-acyl-L-alpha-amino acid anion resulting from deprotonation of both carboxy groups of N-formyl-L-aspartic acid. It is a N-acyl-L-alpha-amino acid anion and a dicarboxylic acid dianion. It derives from a L-aspartate(2-). It is a conjugate base of a N-formyl-L-aspartic acid.
IUPAC name: (2S)-2-formamidobutanedioate
SMILES: O=C([O-])C[C@H](N=C[O-])C(=O)O
SELFIES: [O][=C][Branch1][C][O-1][C][C@H1][Branch1][Ring2][N][=C][O-1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H7NO5/c7-2-6-3(5(10)11)1-4(8)9/h2-3H,1H2,(H,6,7)(H,8,9)(H,10,11)/p-2/t3-/m0/s1
Topological polar surface area: 109.0
XLogP: 0.0
The molecule is an L-alpha-amino acid zwitterion that is allin in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It has a role as an antimicrobial agent, an antioxidant, a cardioprotective agent, a neuroprotective agent and a plant metabolite. It is a tautomer of an alliin.
IUPAC name: (2R)-2-azaniumyl-3-[(S)-prop-2-enylsulfinyl]propanoate
SMILES: C=CC[S@](=O)C[C@H](N)C(=O)O
SELFIES: [C][=C][C][S@][=Branch1][C][=O][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-,11-/m0/s1
Topological polar surface area: 104.0
XLogP: -2.9
The molecule is an N-(long-chain-acyl)ethanolamine that is the ethanolamide of octadecanoic acid. It is a N-(long-chain-acyl)ethanolamine, a N-(saturated fatty acyl)ethanolamine and a N-acylethanolamine 18:0. It derives from an octadecanoic acid.
IUPAC name: N-(2-hydroxyethyl)octadecanamide
SMILES: CCCCCCCCCCCCCCCCCC(O)=NCCO
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][=N][C][C][O]
InChI: InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h22H,2-19H2,1H3,(H,21,23)
Topological polar surface area: 49.3
XLogP: 7.3
The molecule is a diamino acid that is hexanoic acid carrying two amino substituents at positions 2 and 5 (the 2R,5S-diastereomer). It derives from a D-norleucine. It is a conjugate base of a (2R,5S)-2,5-diammoniohexanoate.
IUPAC name: (2R,5S)-2,5-diaminohexanoic acid
SMILES: C[C@H](N)CC[C@@H](N)C(=O)O
SELFIES: [C][C@H1][Branch1][C][N][C][C][C@@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H14N2O2/c1-4(7)2-3-5(8)6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)/t4-,5+/m0/s1
Topological polar surface area: 89.3
XLogP: -3.2
The molecule is the hydrochloride of colestipol, a highly cross-linked, high molecular weight copolymer of diethylenetriamine and epichlorohydrin (hydrochloride), with approximately 1 out of 5 amine nitrogens protonated. It is used for binding bile acids in the intestine, inhibiting their reabsorption. It has a role as an anticholesteremic drug. It contains a colestipol.
IUPAC name: N'-(2-aminoethyl)ethane-1,2-diamine;2-(chloromethyl)oxirane;hydrochloride
SMILES: Cl.ClCC1CO1.NCCNCCN
SELFIES: [Cl].[Cl][C][C][C][O][Ring1][Ring1].[N][C][C][N][C][C][N]
InChI: InChI=1S/C4H13N3.C3H5ClO.ClH/c5-1-3-7-4-2-6;4-1-3-2-5-3;/h7H,1-6H2;3H,1-2H2;1H
Topological polar surface area: 76.6
The molecule is a D-lysine derivative in which D-lysine is substituted on N(6) by a (2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl group. It is a D-lysine derivative and a D-alpha-amino acid. It derives from a 2-aminopteridin-4(3H)-one.
IUPAC name: (2R)-2-amino-6-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]hexanoic acid
SMILES: N=c1nc(O)c2nc(CNCCCC[C@@H](N)C(=O)O)cnc2[nH]1
SELFIES: [N][=C][N][=C][Branch1][C][O][C][=N][C][Branch1][S][C][N][C][C][C][C][C@@H1][Branch1][C][N][C][=Branch1][C][=O][O][=C][N][=C][Ring1][P][NH1][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C13H19N7O3/c14-8(12(22)23)3-1-2-4-16-5-7-6-17-10-9(18-7)11(21)20-13(15)19-10/h6,8,16H,1-5,14H2,(H,22,23)(H3,15,17,19,20,21)/t8-/m1/s1
Topological polar surface area: 169.0
XLogP: -4.5
The molecule is an organosulfate oxoanion that is the conjugate base of (3Z)-dec-3-en-1-yl hydrogen sulfate. Isolated from Daphnia pulex, it induces morphological changes of phytoplankton Scenedesmus gutwinskii. It has a role as a Daphnia pulex metabolite and a kairomone. It is a conjugate base of a (3Z)-dec-3-en-1-yl hydrogen sulfate.
IUPAC name: [(Z)-dec-3-enyl] sulfate
SMILES: CCCCCC/C=C\CCOS(=O)(=O)[O-]
SELFIES: [C][C][C][C][C][C][/C][=C][\C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1]
InChI: InChI=1S/C10H20O4S/c1-2-3-4-5-6-7-8-9-10-14-15(11,12)13/h7-8H,2-6,9-10H2,1H3,(H,11,12,13)/p-1/b8-7-
Topological polar surface area: 74.8
XLogP: 3.0
The molecule is a 2-trans-abscisate obtained by removal of a proton from the carboxy group of (R)-2-trans-abscisic acid. It is a conjugate base of a (R)-2-trans-abscisic acid. It is an enantiomer of a (S)-2-trans-abscisate.
IUPAC name: (2E,4E)-5-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate
SMILES: CC1=CC(=O)CC(C)(C)[C@]1(O)/C=C/C(C)=C/C(=O)[O-]
SELFIES: [C][C][=C][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C@][Ring1][=Branch2][Branch1][C][O][/C][=C][/C][Branch1][C][C][=C][/C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/p-1/b6-5+,10-7+/t15-/m0/s1
Topological polar surface area: 77.4
XLogP: 2.3
The molecule is an acyl-CoA oxoanion arising from deprotonation of phosphate and diphosphate functions as well as protonation of the amino group of beta-alanyl-CoA. It is a conjugate base of a beta-alanyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-(3-azaniumylpropanoylsulfanyl)ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] 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)CCN
SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C@@H1][Branch1][C][O][C][Branch1][C][O-1][=N][C][C][C][Branch1][C][O-1][=N][C][C][S][C][=Branch1][C][=O][C][C][N]
InChI: InChI=1S/C24H41N8O17P3S/c1-24(2,19(36)22(37)28-6-4-14(33)27-7-8-53-15(34)3-5-25)10-46-52(43,44)49-51(41,42)45-9-13-18(48-50(38,39)40)17(35)23(47-13)32-12-31-16-20(26)29-11-30-21(16)32/h11-13,17-19,23,35-36H,3-10,25H2,1-2H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-3/t13-,17-,18-,19+,23-/m1/s1
Topological polar surface area: 428.0
XLogP: -9.2
The molecule is a hydroxy-amino acid that is lysine substituted by a hydroxy group at position 3. It is a hydroxy-amino acid, a lysine derivative and a non-proteinogenic alpha-amino acid.
IUPAC name: 2,6-diamino-3-hydroxyhexanoic acid
SMILES: NCCCC(O)C(N)C(=O)O
SELFIES: [N][C][C][C][C][Branch1][C][O][C][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H14N2O3/c7-3-1-2-4(9)5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)
Topological polar surface area: 110.0
XLogP: -4.2
The molecule is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3beta-hydroxychola-5,22-dien-24-oic acid. It is a conjugate acid of a 3beta-hydroxychola-5,22-dien-24-oyl-CoA(4-).
IUPAC name: S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (E,4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-2-enethioate
SMILES: C[C@H](/C=C/C(=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)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C@H1][Branch2][#Branch1][=Branch2][/C][=C][/C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O][C][C][N][=C][Branch1][C][O][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][O][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C@@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]
InChI: InChI=1S/C45H70N7O18P3S/c1-25(29-9-10-30-28-8-7-26-20-27(53)12-15-44(26,4)31(28)13-16-45(29,30)5)6-11-34(55)74-19-18-47-33(54)14-17-48-41(58)38(57)43(2,3)22-67-73(64,65)70-72(62,63)66-21-32-37(69-71(59,60)61)36(56)42(68-32)52-24-51-35-39(46)49-23-50-40(35)52/h6-7,11,23-25,27-32,36-38,42,53,56-57H,8-10,12-22H2,1-5H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/b11-6+/t25-,27+,28+,29-,30+,31+,32-,36-,37-,38+,42-,44+,45-/m1/s1
Topological polar surface area: 409.0
XLogP: 0.0
The molecule is a member of the class of benzyl bromides that is toluene substituted on the alpha-carbon with bromine. It has a role as a lachrymator.
IUPAC name: bromomethylbenzene
SMILES: BrCc1ccccc1
SELFIES: [Br][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C7H7Br/c8-6-7-4-2-1-3-5-7/h1-5H,6H2
Topological polar surface area: 0.0
XLogP: 2.9
The molecule is an N-(long-chain-acyl)ethanolamine that is the ethanolamide of (5Z,8Z,11Z,14Z17Z)-eicosapentaenoic acid. It has a role as a PPARgamma agonist. It is a N-(long-chain-acyl)ethanolamine, an endocannabinoid, a N-(polyunsaturated fatty acyl)ethanolamine and a N-acylethanolamine 20:5. It derives from an all-cis-5,8,11,14,17-icosapentaenoic acid.
IUPAC name: (5Z,8Z,11Z,14Z,17Z)-N-(2-hydroxyethyl)icosa-5,8,11,14,17-pentaenamide
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(O)=NCCO
SELFIES: [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][C][O]
InChI: InChI=1S/C22H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h3-4,6-7,9-10,12-13,15-16,24H,2,5,8,11,14,17-21H2,1H3,(H,23,25)/b4-3-,7-6-,10-9-,13-12-,16-15-
Topological polar surface area: 49.3
XLogP: 4.7
The molecule is an organic cation obtained by protonation of moxifloxacin. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a moxifloxacin.
IUPAC name: 7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;hydron
SMILES: COc1c(N2C[C@@H]3CCC[NH2+][C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
SELFIES: [C][O][C][=C][Branch1][=C][N][C][C@@H1][C][C][C][NH2+1][C@@H1][Ring1][=Branch1][C][Ring1][=Branch2][C][Branch1][C][F][=C][C][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring2][Ring1][O][=Ring1][=N]
InChI: InChI=1S/C21H24FN3O4/c1-29-20-17-13(19(26)14(21(27)28)9-25(17)12-4-5-12)7-15(22)18(20)24-8-11-3-2-6-23-16(11)10-24/h7,9,11-12,16,23H,2-6,8,10H2,1H3,(H,27,28)/p+1/t11-,16+/m0/s1
Topological polar surface area: 82.1
The molecule is a dicarboxylic acid monoamide resulting from the formal condensation of one of the carboxy groups of oxalic acid with ammonia. It has a role as an Escherichia coli metabolite. It is a conjugate acid of an oxamate.
IUPAC name: oxamic acid
SMILES: NC(=O)C(=O)O
SELFIES: [N][C][=Branch1][C][=O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C2H3NO3/c3-1(4)2(5)6/h(H2,3,4)(H,5,6)
Topological polar surface area: 80.4
XLogP: -0.9
The molecule is an organic chloride salt that is the monochloride salt of crystal violet cation. It has been used in creams for the topical treatment of bacterial and fungal infections, being effective against some Gram-positive bacteria (notably Staphylococcus species) and some pathogenic fungi (including Candida species) but use declined following reports of animal carcinogenicity. It has also been used for dying wood, silk, and paper, as well as a histological stain. It has a role as a histological dye, an antiseptic drug, an antibacterial agent, an antifungal agent and an anthelminthic drug. It contains a crystal violet cation.
IUPAC name: [4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;chloride
SMILES: CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1.[Cl-]
SELFIES: [C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][C][C][=Branch1][S][=C][C][=C][C][=Branch1][=Branch1][=N+1][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][=Branch2].[Cl-1]
InChI: InChI=1S/C25H30N3.ClH/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6;/h7-18H,1-6H3;1H/q+1;/p-1
Topological polar surface area: 9.5
The molecule is an amino alcohol which is 2,3-dihydranthranilic acid in which a hydrogen at position 3 is substituted by a hydroxy group. It is an amino acid and an amino alcohol. It is a tautomer of a 2,3-dihydro-3-hydroxyanthranilic acid zwitterion.
IUPAC name: 6-amino-5-hydroxycyclohexa-1,3-diene-1-carboxylic acid
SMILES: NC1C(C(=O)O)=CC=CC1O
SELFIES: [N][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][C][Ring1][=Branch2][O]
InChI: InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,5-6,9H,8H2,(H,10,11)
Topological polar surface area: 83.6
XLogP: -2.8
The molecule is a dehydrodiconiferyl alcohol that has (2R,3S)-configuration. It is a natural product isolated from several plant species including Aglaia foveolata, Viburnum erosum and Rosa multiflora. It has a role as a plant metabolite. It is an enantiomer of a (+)-dehydrodiconiferyl alcohol.
IUPAC name: 4-[(2R,3S)-3-(hydroxymethyl)-5-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol
SMILES: COc1cc([C@@H]2Oc3c(OC)cc(/C=C/CO)cc3[C@H]2CO)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][Ring1][#Branch2][C@@H1][O][C][=C][Branch1][Ring1][O][C][C][=C][Branch1][Branch1][/C][=C][/C][O][C][=C][Ring1][N][C@H1][Ring1][#C][C][O][=C][C][=C][Ring2][Ring1][#Branch1][O]
InChI: InChI=1S/C20H22O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h3-6,8-10,15,19,21-23H,7,11H2,1-2H3/b4-3+/t15-,19+/m1/s1
Topological polar surface area: 88.4
XLogP: 1.9
The molecule is a tetracyclic triterpenoid isolated from Schisandra propinqua and Schisandra henryi. It has been shown to exhibit cytotoxic activity against Leukemia cells. It has a role as a metabolite and an antineoplastic agent. It is a tetracyclic triterpenoid, a lactone and an acetate ester.
IUPAC name: [(1S)-1-[(2R)-4-oxo-3-oxabicyclo[3.1.1]heptan-2-yl]-1-[(9R,13R,16S,17R)-8,8,13,17-tetramethyl-6-oxo-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-16-yl]ethyl] acetate
SMILES: CC(=O)O[C@](C)([C@@H]1OC(=O)C2CC1C2)[C@H]1CC[C@@]2(C)C3=C(C=C4C=CC(=O)OC(C)(C)[C@@H]4CC3)CC[C@]12C
SELFIES: [C][C][=Branch1][C][=O][O][C@][Branch1][C][C][Branch1][#C][C@@H1][O][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][C][Ring1][Ring2][C@H1][C][C][C@@][Branch1][C][C][C][=C][Branch2][Ring1][Branch2][C][=C][C][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch2][C][C][Ring1][#C][C][C][C@][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2][C]
InChI: InChI=1S/C32H42O6/c1-18(33)37-32(6,27-21-16-22(17-21)28(35)36-27)25-12-14-30(4)24-9-8-23-19(7-10-26(34)38-29(23,2)3)15-20(24)11-13-31(25,30)5/h7,10,15,21-23,25,27H,8-9,11-14,16-17H2,1-6H3/t21?,22?,23-,25+,27-,30+,31-,32+/m1/s1
Topological polar surface area: 78.9
XLogP: 5.1
The molecule is a disaccharide consisting of beta-D-galactopyranose having a D-galactopyranosyl residue attached at the 6-position via an alpha-linkage. alpha-D-Gal-(1->6)-D-Gal in which the configuration at the reducing end anomeric centre is beta.
IUPAC name: (2R,3R,4S,5R,6R)-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
SMILES: OC[C@H]1O[C@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
SELFIES: [O][C][C@H1][O][C@H1][Branch2][Ring1][Branch1][O][C][C@H1][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6+,7+,8+,9-,10-,11-,12+/m1/s1
Topological polar surface area: 190.0
XLogP: -4.7