introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a phosphatidylinositol 3-phosphate in which both phosphatidyl acyl groups are specified as palmitoyl (hexadecanoyl) It derives from a hexadecanoic acid. It is a conjugate acid of a 1,2-dipalmitoylglycero-3-phospho-(1'-D-myo-inositol-3'-phosphate)(3-).
IUPAC name: [2-hexadecanoyloxy-3-[hydroxy-[(1S,2R,3S,4S,5R,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate
SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O[C@@H]1[C@H](O)[C@H](OP(=O)(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][=Branch1][C][=O][O][C][C][Branch2][Ring2][Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][C@H1][Branch1][C][O][C@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][=C][O][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C41H80O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)53-31-33(55-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-54-59(51,52)57-41-38(46)36(44)37(45)40(39(41)47)56-58(48,49)50/h33,36-41,44-47H,3-32H2,1-2H3,(H,51,52)(H2,48,49,50)/t33?,36-,37-,38+,39+,40+,41-/m0/s1
Topological polar surface area: 256.0
XLogP: 9.1
The molecule is a C-nitro compound that is cyclohexene substituted at position 1 by a nitro group. It is a C-nitro compound and a carbocyclic compound.
IUPAC name: 1-nitrocyclohexene
SMILES: O=[N+]([O-])C1=CCCCC1
SELFIES: [O][=N+1][Branch1][C][O-1][C][=C][C][C][C][C][Ring1][=Branch1]
InChI: InChI=1S/C6H9NO2/c8-7(9)6-4-2-1-3-5-6/h4H,1-3,5H2
Topological polar surface area: 45.8
XLogP: 1.8
The molecule is a member of the class of tryptamines that is tryptamine in which the the indole ring has been substituted by a hydroxy group at position 4. It is a member of tryptamines, a member of hydroxyindoles and a primary amino compound. It is a conjugate base of a 4-hydroxytryptamine(1+).
IUPAC name: 3-(2-aminoethyl)-1H-indol-4-ol
SMILES: NCCc1c[nH]c2cccc(O)c12
SELFIES: [N][C][C][C][=C][NH1][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch2][Ring1][#Branch1]
InChI: InChI=1S/C10H12N2O/c11-5-4-7-6-12-8-2-1-3-9(13)10(7)8/h1-3,6,12-13H,4-5,11H2
Topological polar surface area: 62.0
XLogP: 1.1
The molecule is an aporphine alkaloid that is aporphine which is substituted by hydroxy groups at positions 1 and 11, and by methoxy groups at positions 2 and 10 (the S enantiomer). It has a role as a plant metabolite. It is an aporphine alkaloid, an organic heterotetracyclic compound, a tertiary amino compound, a polyphenol and an aromatic ether.
IUPAC name: (6aS)-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1,11-diol
SMILES: COc1ccc2c(c1O)-c1c(O)c(OC)cc3c1[C@H](C2)N(C)CC3
SELFIES: [C][O][C][=C][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][=Branch2][C@H1][Branch1][Ring2][C][Ring1][#C][N][Branch1][C][C][C][C][Ring1][Branch2]
InChI: InChI=1S/C19H21NO4/c1-20-7-6-11-9-14(24-3)19(22)17-15(11)12(20)8-10-4-5-13(23-2)18(21)16(10)17/h4-5,9,12,21-22H,6-8H2,1-3H3/t12-/m0/s1
Topological polar surface area: 62.2
XLogP: 2.2
The molecule is the simplest member of the class of isoflavans that is chromane substituted by a phenyl substituent at position 3.
IUPAC name: 3-phenyl-3,4-dihydro-2H-chromene
SMILES: c1ccc(C2COc3ccccc3C2)cc1
SELFIES: [C][=C][C][=C][Branch1][#C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][=C][Ring1][S]
InChI: InChI=1S/C15H14O/c1-2-6-12(7-3-1)14-10-13-8-4-5-9-15(13)16-11-14/h1-9,14H,10-11H2
Topological polar surface area: 9.2
XLogP: 3.7
The molecule is a polyprenol diphosphate compound having seven prenyl units with undefined stereochemistry about the double bonds. It has a role as a Saccharomyces cerevisiae metabolite.
IUPAC name: [(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl] phosphono hydrogen 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/COP(=O)(O)OP(=O)(O)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][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C35H60O7P2/c1-29(2)15-9-16-30(3)17-10-18-31(4)19-11-20-32(5)21-12-22-33(6)23-13-24-34(7)25-14-26-35(8)27-28-41-44(39,40)42-43(36,37)38/h15,17,19,21,23,25,27H,9-14,16,18,20,22,24,26,28H2,1-8H3,(H,39,40)(H2,36,37,38)/b30-17+,31-19+,32-21+,33-23+,34-25+,35-27+
Topological polar surface area: 113.0
XLogP: 10.0
The molecule is a diterpenoid isolated from Sesquicillium candelabrum and has been shown to act as a blocker of the voltage-gated potassium channel Kv1.3. It has a role as a metabolite and a potassium channel blocker. It is a diterpenoid, an organic heterotricyclic compound, a cyclic ether, a member of 4-pyranones and a ketene acetal.
IUPAC name: 3-[[(4aR,6aR,7R,10aR,10bS)-6a,10b-dimethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydrobenzo[f]chromen-7-yl]methyl]-2-methoxy-5,6-dimethylpyran-4-one
SMILES: C=C1CC[C@@H]2[C@](C)(CC[C@H]3OC=CC[C@@]23C)[C@@H]1Cc1c(OC)oc(C)c(C)c1=O
SELFIES: [C][=C][C][C][C@@H1][C@][Branch1][C][C][Branch1][=C][C][C][C@H1][O][C][=C][C][C@@][Ring1][O][Ring1][=Branch1][C][C@@H1][Ring1][S][C][C][=C][Branch1][Ring1][O][C][O][C][Branch1][C][C][=C][Branch1][C][C][C][Ring1][#Branch2][=O]
InChI: InChI=1S/C25H34O4/c1-15-8-9-20-24(4,12-10-21-25(20,5)11-7-13-28-21)19(15)14-18-22(26)16(2)17(3)29-23(18)27-6/h7,13,19-21H,1,8-12,14H2,2-6H3/t19-,20-,21-,24-,25+/m1/s1
Topological polar surface area: 44.8
XLogP: 5.1
The molecule is a chlorocarboxylic acid that is acetic acid carrying a 2-chloro substituent. It has a role as an alkylating agent and a herbicide. It is a chlorocarboxylic acid and a haloacetic acid. It derives from an acetic acid. It is a conjugate acid of a chloroacetate.
IUPAC name: 2-chloroacetic acid
SMILES: O=C(O)CCl
SELFIES: [O][=C][Branch1][C][O][C][Cl]
InChI: InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)
Topological polar surface area: 37.3
XLogP: 0.2
The molecule is an organic sodium salt that is the disodium salt of 2-amino-5-[(4-amino-3-sulfophenyl)(4-imino-3-sulfocyclohexa-2,5-dien-1-ylidene)methyl]-3-methylbenzene-1-sulfonic acid. It is used in the Van Gieson method in conjunction with picric acid to demonstrate collagen fibres red, and in Masson's trichrome to colour smooth muscle in contrast to collagen. It has a role as a histological dye. It contains an acid fuchsin(2-).
IUPAC name: disodium;6-azaniumylidene-3-[bis(4-amino-3-sulfonatophenyl)methylidene]-5-methylcyclohexa-1,4-diene-1-sulfonate
SMILES: CC1=CC(=C(c2ccc(N)c(S(=O)(=O)[O-])c2)c2ccc(N)c(S(=O)(=O)[O-])c2)C=C(S(=O)(=O)O)C1=N.[Na+].[Na+]
SELFIES: [C][C][=C][C][=Branch2][Ring2][#C][=C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][N][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][Ring1][O][C][=C][C][=C][Branch1][C][N][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][Ring1][O][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][Ring2][Ring1][P][=N].[Na+1].[Na+1]
InChI: InChI=1S/C20H19N3O9S3.2Na/c1-10-6-13(9-18(20(10)23)35(30,31)32)19(11-2-4-14(21)16(7-11)33(24,25)26)12-3-5-15(22)17(8-12)34(27,28)29;;/h2-9,23H,21-22H2,1H3,(H,24,25,26)(H,27,28,29)(H,30,31,32);;/q;2*+1/p-2
Topological polar surface area: 274.0
The molecule is an N-(polyunsaturated fatty acyl)ethanolamine obtained by formal epoxidation across the 11,12-double bond of anandamide. It has a role as a human xenobiotic metabolite. It is a N-(long-chain-acyl)ethanolamine, a N-(polyunsaturated fatty acyl)ethanolamine, an endocannabinoid and an epoxide. It derives from an anandamide and an 11,12-EET.
IUPAC name: (5Z,8Z)-N-(2-hydroxyethyl)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienamide
SMILES: CCCCC/C=C\CC1OC1C/C=C\C/C=C\CCCC(O)=NCCO
SELFIES: [C][C][C][C][C][/C][=C][\C][C][O][C][Ring1][Ring1][C][/C][=C][\C][/C][=C][\C][C][C][C][Branch1][C][O][=N][C][C][O]
InChI: InChI=1S/C22H37NO3/c1-2-3-4-5-9-12-15-20-21(26-20)16-13-10-7-6-8-11-14-17-22(25)23-18-19-24/h6,8-10,12-13,20-21,24H,2-5,7,11,14-19H2,1H3,(H,23,25)/b8-6-,12-9-,13-10-
Topological polar surface area: 61.9
XLogP: 4.5
The molecule is a glycosyloxyflavone that is isorhamnetin substituted at position 3 by a beta-L-glucosyl residue. It has a role as a metabolite. It is a beta-L-glucoside, a glycosyloxyflavone, a monomethoxyflavone, a monosaccharide derivative and a trihydroxyflavone. It derives from a beta-L-glucose and an isorhamnetin.
IUPAC name: 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILES: COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][Ring2][N][C][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][C][=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][=C][C][=C][Ring2][Ring1][#C][O]
InChI: InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m0/s1
Topological polar surface area: 196.0
XLogP: 0.7
The molecule is an amino cyclitol glycoside that is (1R,2S,3S,4S,5S,6R)-2-amino-1,3,4,6-tetrahydroxy-5-(methylamino)cyclohexane in which the hydroxy group at position 1 is glycosylated by a heptapyranosyl residue. It has a role as a bacterial metabolite. It is an amino cyclitol glycoside, an aminoglycoside antibiotic and an aldoheptose derivative.
IUPAC name: (1S,2S,3S,4R,5R,6S)-6-amino-5-[(2S,3R,4R,5S,6R)-3-amino-6-[(1S)-1-aminoethyl]-4,5-dihydroxyoxan-2-yl]oxy-3-(methylamino)cyclohexane-1,2,4-triol
SMILES: CN[C@H]1[C@H](O)[C@@H](O)[C@H](N)[C@@H](O[C@H]2O[C@H]([C@H](C)N)[C@@H](O)[C@H](O)[C@H]2N)[C@@H]1O
SELFIES: [C][N][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][N][C@@H1][Branch2][Ring1][Branch2][O][C@H1][O][C@H1][Branch1][=Branch1][C@H1][Branch1][C][C][N][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][N][C@@H1][Ring2][Ring1][=Branch1][O]
InChI: InChI=1S/C14H30N4O7/c1-3(15)12-11(23)8(20)5(17)14(24-12)25-13-4(16)7(19)9(21)6(18-2)10(13)22/h3-14,18-23H,15-17H2,1-2H3/t3-,4-,5+,6-,7-,8+,9-,10+,11-,12+,13+,14+/m0/s1
Topological polar surface area: 210.0
XLogP: -5.4
The molecule is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (12Z,15Z,18Z,21Z)-tetracosatetraenoyl-CoA. It is a conjugate base of a (12Z,15Z,18Z,21Z)-tetracosatetraenoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]sulfanylethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCC(=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][=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/C45H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h5-6,8-9,11-12,14-15,32-34,38-40,44,55-56H,4,7,10,13,16-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-4/b6-5-,9-8-,12-11-,15-14-/t34-,38-,39-,40+,44-/m1/s1
Topological polar surface area: 400.0
XLogP: 2.7
The molecule is a long-chain oxo-fatty acid that is the 22-oxo derivative of docosanoic acid. It is a long-chain fatty acid, an aldehydic acid and an omega-oxo fatty acid. It derives from a docosanoic acid. It is a conjugate acid of a 22-oxodocosanoate.
IUPAC name: 22-oxodocosanoic acid
SMILES: O=CCCCCCCCCCCCCCCCCCCCCC(=O)O
SELFIES: [O][=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]
InChI: InChI=1S/C22H42O3/c23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(24)25/h21H,1-20H2,(H,24,25)
Topological polar surface area: 54.4
XLogP: 7.8
The molecule is an oxo monocarboxylic acid that is (3-oxocyclopentyl)acetic acid substituted by a (2Z)-pent-2-en-1-yl group at position 2 of the cyclopentane ring. It has a role as a member of jasmonates. It is an oxo monocarboxylic acid and a member of cyclopentanones. It is a conjugate acid of a (+)-jasmonic acid anion. It is an enantiomer of a jasmonic acid.
IUPAC name: 2-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetic acid
SMILES: CC/C=C\C[C@@H]1C(=O)CC[C@H]1CC(=O)O
SELFIES: [C][C][/C][=C][\C][C@@H1][C][=Branch1][C][=O][C][C][C@H1][Ring1][=Branch1][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10-/m0/s1
Topological polar surface area: 54.4
XLogP: 1.6
The molecule is a synthetic nonapeptide comprising cysteinyl, phenylalanyl, phenylalanyl, glutaminyl, asparaginyl, cysteinyl, prolyl, lysyl, and glycinamide residues in sequence, with a disulfide bridge joining the two cysteine residues. Its antidiuretic effects are less than those of vasopressin. It is used as a vasoconstrictor in local anaesthetic injections for dental use, and is an ingredient of preparations that have been used for treatment of pain and inflammation of the mouth. It has a role as a vasoconstrictor agent and a vasopressin receptor agonist.
IUPAC name: (2S)-N-[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13,16-dibenzyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide
SMILES: N=C(O)CC[C@@H]1N=C(O)[C@H](Cc2ccccc2)N=C(O)[C@H](Cc2ccccc2)N=C(O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(O)=N[C@@H](CCCCN)C(O)=NCC(=N)O)N=C(O)[C@H](CC(=N)O)N=C1O
SELFIES: [N][=C][Branch1][C][O][C][C][C@@H1][N][=C][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][S][S][C][C@@H1][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][Branch1][C][O][=N][C][C][=Branch1][C][=N][O][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=N][O][N][=C][Ring2][=Branch1][C][O]
InChI: InChI=1S/C46H65N13O11S2/c47-18-8-7-14-29(40(64)52-23-38(51)62)54-45(69)35-15-9-19-59(35)46(70)34-25-72-71-24-28(48)39(63)55-31(20-26-10-3-1-4-11-26)43(67)56-32(21-27-12-5-2-6-13-27)42(66)53-30(16-17-36(49)60)41(65)57-33(22-37(50)61)44(68)58-34/h1-6,10-13,28-35H,7-9,14-25,47-48H2,(H2,49,60)(H2,50,61)(H2,51,62)(H,52,64)(H,53,66)(H,54,69)(H,55,63)(H,56,67)(H,57,65)(H,58,68)/t28-,29-,30-,31-,32-,33-,34-,35-/m0/s1
Topological polar surface area: 456.0
XLogP: -3.5
The molecule is a methoxycinnamic acid with three methoxy substituents at the 3-, 4- and 5-positions. It has a role as an allergen. It is a conjugate acid of a 3,4,5-trimethoxycinnamate.
IUPAC name: (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid
SMILES: COc1cc(/C=C/C(=O)O)cc(OC)c1OC
SELFIES: [C][O][C][=C][C][Branch1][Branch2][/C][=C][/C][=Branch1][C][=O][O][=C][C][Branch1][Ring1][O][C][=C][Ring1][=N][O][C]
InChI: InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+
Topological polar surface area: 65.0
XLogP: 1.4
The molecule is the monocarboxylic acid amide formed from dabigatran by reaction of the carboxy group of its beta-alanine moiety with putrecine. It has a role as a hapten and an immunogen. It derives from a dabigatran and a putrescine.
IUPAC name: N-[3-(4-aminobutylamino)-3-oxopropyl]-2-[(4-carbamimidoylanilino)methyl]-1-methyl-N-pyridin-2-ylbenzimidazole-5-carboxamide
SMILES: Cn1c(CNc2ccc(C(=N)N)cc2)nc2cc(C(=O)N(CCC(O)=NCCCCN)c3ccccn3)ccc21
SELFIES: [C][N][C][Branch2][Ring1][C][C][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=N][N][C][=C][Ring1][=Branch2][=N][C][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][Branch1][=N][C][C][C][Branch1][C][O][=N][C][C][C][C][N][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][=Branch2][Ring2][Ring2][#Branch1]
InChI: InChI=1S/C29H35N9O2/c1-37-24-12-9-21(18-23(24)36-26(37)19-35-22-10-7-20(8-11-22)28(31)32)29(40)38(25-6-2-4-15-33-25)17-13-27(39)34-16-5-3-14-30/h2,4,6-12,15,18,35H,3,5,13-14,16-17,19,30H2,1H3,(H3,31,32)(H,34,39)
Topological polar surface area: 168.0
XLogP: 1.2
The molecule is a ribose bisphosphate that is the cyclic-1,2-phosphate derivative of 5-phospho-alpha-D-ribose. It is a conjugate acid of a 5-phosphonato-alpha-D-ribose cyclic-1,2-phosphate(3-).
IUPAC name: [(3aR,5R,6R,6aR)-2,6-dihydroxy-2-oxo-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3,2]dioxaphosphol-5-yl]methyl dihydrogen phosphate
SMILES: O=P(O)(O)OC[C@H]1O[C@@H]2OP(=O)(O)O[C@@H]2[C@@H]1O
SELFIES: [O][=P][Branch1][C][O][Branch1][C][O][O][C][C@H1][O][C@@H1][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Ring1][#Branch1][C@@H1][Ring1][#Branch2][O]
InChI: InChI=1S/C5H10O10P2/c6-3-2(1-12-16(7,8)9)13-5-4(3)14-17(10,11)15-5/h2-6H,1H2,(H,10,11)(H2,7,8,9)/t2-,3-,4-,5-/m1/s1
Topological polar surface area: 152.0
XLogP: -3.7
The molecule is a phosphatidylcholine O-40:4 in which the alkyl and acyl groups specified at positions 1 and 2 are octadecyl and (7Z,10Z,13Z,16Z)-docosatetraenoyl respectively. It is a phosphatidylcholine O-40:4 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from an all-cis-docosa-7,10,13,16-tetraenoic acid.
IUPAC name: [(2R)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)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][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][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/C48H90NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-31-33-35-37-39-41-48(50)56-47(46-55-57(51,52)54-44-42-49(3,4)5)45-53-43-40-38-36-34-32-30-28-23-21-19-17-15-13-11-9-7-2/h14,16,20,22,25-26,29,31,47H,6-13,15,17-19,21,23-24,27-28,30,32-46H2,1-5H3/b16-14-,22-20-,26-25-,31-29-/t47-/m1/s1
Topological polar surface area: 94.1
XLogP: 15.2
The molecule is a carbobicyclic compound that is fenchane in which the hydrogens at position 2 are replaced by an oxo group. It is a component of essential oil from fennel (Foeniculum vulgare). It has a role as a plant metabolite. It is a fenchane monoterpenoid, a cyclic terpene ketone and a carbobicyclic compound.
IUPAC name: 1,3,3-trimethylbicyclo[2.2.1]heptan-2-one
SMILES: CC12CCC(C1)C(C)(C)C2=O
SELFIES: [C][C][C][C][C][Branch1][Ring2][C][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2][=O]
InChI: InChI=1S/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3
Topological polar surface area: 17.1
XLogP: 2.3
The molecule is a pyridinemonocarboxylic acid that is nicotinic acid which is substituted at position 2 by a 4,5-dihydro-imidazol-2-yl group, which in turn is substituted at positions 4, 4, and 5 by isopropyl, ethyl, and oxo groups, respectively. It is a member of pyridines, a member of imidazolines, an imidazolone and a pyridinemonocarboxylic acid.
IUPAC name: 2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid
SMILES: CC(C)C1(C)NC(c2ncccc2C(=O)O)=NC1=O
SELFIES: [C][C][Branch1][C][C][C][Branch1][C][C][N][C][Branch1][=C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][=N][C][Ring1][#C][=O]
InChI: InChI=1S/C13H15N3O3/c1-7(2)13(3)12(19)15-10(16-13)9-8(11(17)18)5-4-6-14-9/h4-7H,1-3H3,(H,17,18)(H,15,16,19)
Topological polar surface area: 91.6
XLogP: 1.2
The molecule is a spermidine hydroxycinnamic acid conjugate in which each nitrogen of spermidine has entered into amide bond formation with a molecule of 4-coumaric acid. It derives from a 4-coumaric acid.
IUPAC name: (E)-3-(4-hydroxyphenyl)-N-[4-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-[3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propyl]amino]butyl]prop-2-enamide
SMILES: O=C(/C=C/c1ccc(O)cc1)N(CCCCN=C(O)/C=C/c1ccc(O)cc1)CCCN=C(O)/C=C/c1ccc(O)cc1
SELFIES: [O][=C][Branch1][=C][/C][=C][/C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][Branch2][Ring1][#Branch1][C][C][C][C][N][=C][Branch1][C][O][/C][=C][/C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C][N][=C][Branch1][C][O][/C][=C][/C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C34H37N3O6/c38-29-13-4-26(5-14-29)10-19-32(41)35-22-1-2-24-37(34(43)21-12-28-8-17-31(40)18-9-28)25-3-23-36-33(42)20-11-27-6-15-30(39)16-7-27/h4-21,38-40H,1-3,22-25H2,(H,35,41)(H,36,42)/b19-10+,20-11+,21-12+
Topological polar surface area: 139.0
XLogP: 4.6
The molecule is a monocarboxylic acid that is acetic acid carrying a 2-hydroxy-3-nitrophenyl substituent at C-2. It has a role as a hapten. It is a conjugate acid of a (4-hydroxy-3-nitrophenyl)acetate.
IUPAC name: 2-(4-hydroxy-3-nitrophenyl)acetic acid
SMILES: O=C(O)Cc1ccc(O)c([N+](=O)[O-])c1
SELFIES: [O][=C][Branch1][C][O][C][C][=C][C][=C][Branch1][C][O][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2]
InChI: InChI=1S/C8H7NO5/c10-7-2-1-5(4-8(11)12)3-6(7)9(13)14/h1-3,10H,4H2,(H,11,12)
Topological polar surface area: 103.0
XLogP: 1.5
The molecule is an anionic phospholipid obtained by deprotonation of the phosphate OH group of any N-hexadecanoyl-1-[(1Z)-octadecenoyl]-2-oleoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is an anionic phospholipid and a N-acyl-1-[(1Z)-alkenyl]-2-acyl-sn-glycero-3-phosphoethanolamine(1-). It is a conjugate base of a N-hexadecanoyl-1-[(1Z)-octadecenoyl]-2-oleoyl-sn-glycero-3-phosphoethanolamine.
IUPAC name: 2-(hexadecanoylamino)ethyl [(2R)-3-[(Z)-octadec-1-enoxy]-2-[(Z)-octadec-9-enoyl]oxypropyl] phosphate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](CO/C=C\CCCCCCCCCCCCCCCC)COP(=O)(O)OCCN=C([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@H1][Branch2][Ring1][Branch1][C][O][/C][=C][\C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N][=C][Branch1][C][O-1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C57H110NO8P/c1-4-7-10-13-16-19-22-25-27-29-32-35-38-41-44-47-51-63-53-55(66-57(60)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2)54-65-67(61,62)64-52-50-58-56(59)48-45-42-39-36-33-30-24-21-18-15-12-9-6-3/h26,28,47,51,55H,4-25,27,29-46,48-50,52-54H2,1-3H3,(H,58,59)(H,61,62)/p-1/b28-26-,51-47-/t55-/m1/s1
Topological polar surface area: 123.0
XLogP: 21.8