introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a lignan that is tetrahydrofuran substituted by methyl groups at positions 3 and 4, a 3,4-dimethoxyphenyl group at position 5 and a 1,3-benzodioxol-5-yl moiety at position 2 (the 2S,3R,4R,5R stereoisomer). Isolated from the aerial parts of Piper futokadsura, it exhibits inhibitory activity against production of nitric oxide (NO). It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a lignan, a dimethoxybenzene, a member of benzodioxoles and a member of oxolanes.
IUPAC name: 5-[(2S,3R,4R,5R)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-1,3-benzodioxole
SMILES: COc1ccc([C@@H]2O[C@H](c3ccc4c(c3)OCO4)[C@H](C)[C@H]2C)cc1OC
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][=N][C@@H1][O][C@H1][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C@H1][Branch1][C][C][C@H1][Ring1][#C][C][C][=C][Ring2][Ring1][=Branch1][O][C]
InChI: InChI=1S/C21H24O5/c1-12-13(2)21(15-6-8-17-19(10-15)25-11-24-17)26-20(12)14-5-7-16(22-3)18(9-14)23-4/h5-10,12-13,20-21H,11H2,1-4H3/t12-,13-,20-,21+/m1/s1
Topological polar surface area: 46.2
XLogP: 4.3
The molecule is a BODIPY compound that is 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene substituted at position 5 by a methyl group and at position 3 by a 11-carboxyundecyl group. It has a role as a fluorochrome. It is a BODIPY compound and a monocarboxylic acid. It derives from a 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene.
IUPAC name: 12-(2,2-difluoro-12-methyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)dodecanoic acid
SMILES: CC1=[N+]2C(=Cc3ccc(CCCCCCCCCCCC(=O)O)n3[B-]2(F)F)C=C1
SELFIES: [C][C][=N+1][C][=Branch2][Ring2][Ring2][=C][C][=C][C][=C][Branch1][P][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][N][Ring2][Ring1][Ring1][B-1][Ring2][Ring1][#Branch1][Branch1][C][F][F][C][=C][Ring2][Ring1][N]
InChI: InChI=1S/C22H31BF2N2O2/c1-18-13-14-20-17-21-16-15-19(27(21)23(24,25)26(18)20)11-9-7-5-3-2-4-6-8-10-12-22(28)29/h13-17H,2-12H2,1H3,(H,28,29)
Topological polar surface area: 45.2
The molecule is a tripeptide composed of two L-tryptophan and one L-valine residues joined by peptide linkages. It derives from a L-tryptophan and a L-valine.
IUPAC name: (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid
SMILES: CC(C)[C@H](N=C(O)[C@H](Cc1c[nH]c2ccccc12)N=C(O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)O
SELFIES: [C][C][Branch1][C][C][C@H1][Branch2][Ring2][=C][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][N][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C27H31N5O4/c1-15(2)24(27(35)36)32-26(34)23(12-17-14-30-22-10-6-4-8-19(17)22)31-25(33)20(28)11-16-13-29-21-9-5-3-7-18(16)21/h3-10,13-15,20,23-24,29-30H,11-12,28H2,1-2H3,(H,31,33)(H,32,34)(H,35,36)/t20-,23-,24-/m0/s1
Topological polar surface area: 153.0
XLogP: 0.4
The molecule is a hydroxamic acid-type histone deacetylase (HDAC) inhibitor with antineoplastic activity. It has a role as an antineoplastic agent and an EC 3.5.1.98 (histone deacetylase) inhibitor. It is a hydroxamic acid, a sulfonamide and an olefinic compound.
IUPAC name: (E)-N-hydroxy-3-[3-(phenylsulfamoyl)phenyl]prop-2-enamide
SMILES: O=S(=O)(Nc1ccccc1)c1cccc(/C=C/C(O)=NO)c1
SELFIES: [O][=S][=Branch1][C][=O][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][=Branch2][/C][=C][/C][Branch1][C][O][=N][O][=C][Ring1][N]
InChI: InChI=1S/C15H14N2O4S/c18-15(16-19)10-9-12-5-4-8-14(11-12)22(20,21)17-13-6-2-1-3-7-13/h1-11,17,19H,(H,16,18)/b10-9+
Topological polar surface area: 104.0
XLogP: 1.7
The molecule is a N-acylsphingosine 1-phosphate(2-) in which the N-acyl group is specified as decanoyl. It is a conjugate base of a N-decanoylsphingosine 1-phosphate.
IUPAC name: [(E,2S,3R)-2-(decanoylamino)-3-hydroxyoctadec-4-enyl] phosphate
SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)([O-])O)N=C([O-])CCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C@@H1][Branch1][C][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][N][=C][Branch1][C][O-1][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C28H56NO6P/c1-3-5-7-9-11-12-13-14-15-16-18-19-21-23-27(30)26(25-35-36(32,33)34)29-28(31)24-22-20-17-10-8-6-4-2/h21,23,26-27,30H,3-20,22,24-25H2,1-2H3,(H,29,31)(H2,32,33,34)/p-2/b23-21+/t26-,27+/m0/s1
Topological polar surface area: 122.0
XLogP: 8.4
The molecule is an N(2)-acyl-L-glutamine resulting from the formal condensation of the alpha-amino group of L-glutamine with the carboxy group of (2E)-3-methylhex-2-enoic acid. It is a N(2)-acyl-L-glutamine, a primary carboxamide and a secondary carboxamide. It is a conjugate acid of a N(2)-[(2E)-3-methylhex-2-enoyl]-L-glutaminate.
IUPAC name: (2S)-5-amino-2-[[(E)-3-methylhex-2-enoyl]amino]-5-oxopentanoic acid
SMILES: CCC/C(C)=C/C(O)=N[C@@H](CCC(=N)O)C(=O)O
SELFIES: [C][C][C][/C][Branch1][C][C][=C][/C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=N][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C12H20N2O4/c1-3-4-8(2)7-11(16)14-9(12(17)18)5-6-10(13)15/h7,9H,3-6H2,1-2H3,(H2,13,15)(H,14,16)(H,17,18)/b8-7+/t9-/m0/s1
Topological polar surface area: 110.0
XLogP: 0.8
The molecule is an icosanoid anion arising from deprotonation of the carboxylic acid function of 5(S)-hydroperoxy-18(R)-hydroxy-(6E,8Z,11Z,14Z,16E)-icosapentaenoic acid; major species at pH 7.3. It is a conjugate base of a 5(S)-hydroperoxy-18(R)-hydroxy-(6E,8Z,11Z,14Z,16E)-icosapentaenoic acid.
IUPAC name: (5S,6E,8Z,11Z,14Z,16E,18R)-5-hydroperoxy-18-hydroxyicosa-6,8,11,14,16-pentaenoate
SMILES: CC[C@@H](O)/C=C/C=C\C/C=C\C/C=C\C=C\[C@H](CCCC(=O)[O-])OO
SELFIES: [C][C][C@@H1][Branch1][C][O][/C][=C][/C][=C][\C][/C][=C][\C][/C][=C][\C][=C][\C@H1][Branch1][=Branch2][C][C][C][C][=Branch1][C][=O][O-1][O][O]
InChI: InChI=1S/C20H30O5/c1-2-18(21)14-11-9-7-5-3-4-6-8-10-12-15-19(25-24)16-13-17-20(22)23/h3-4,7-12,14-15,18-19,21,24H,2,5-6,13,16-17H2,1H3,(H,22,23)/p-1/b4-3-,9-7-,10-8-,14-11+,15-12+/t18-,19-/m1/s1
Topological polar surface area: 89.8
XLogP: 4.2
The molecule is a dihydrocarvone compound having the exocyclic isopropenyl double bond reduced and (R)-configuration. It has a role as an allergen.
IUPAC name: (5R)-2-methyl-5-propan-2-ylcyclohex-2-en-1-one
SMILES: CC1=CC[C@@H](C(C)C)CC1=O
SELFIES: [C][C][=C][C][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][C][Ring1][=Branch2][=O]
InChI: InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,7,9H,5-6H2,1-3H3/t9-/m1/s1
Topological polar surface area: 17.1
XLogP: 2.5
The molecule is a compound of iron and sulfate in which the ratio of iron(2+) to sulfate ions is 1:1. Various hydrates occur naturally - most commonly the heptahydrate, which loses water to form the tetrahydrate at 57℃ and the monohydrate at 65℃. It has a role as a reducing agent. It is a metal sulfate and an iron molecular entity. It contains an iron(2+).
IUPAC name: iron(2+);sulfate
SMILES: O=S(=O)([O-])[O-].[Fe+2]
SELFIES: [O][=S][=Branch1][C][=O][Branch1][C][O-1][O-1].[Fe+2]
InChI: InChI=1S/Fe.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2
Topological polar surface area: 88.6
The molecule is a tirucallane triterpenoid isolated from Dysoxylum lenticellatum. It has a role as a plant metabolite. It is a delta-lactone and a tirucallane triterpenoid.
IUPAC name: (3S)-3-hydroxy-5-[(3R,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-(2-hydroxypropan-2-yl)oxan-2-one
SMILES: CC1(C)[C@H](O)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@H](C5COC(=O)[C@@](O)(C(C)(C)O)C5)CC[C@]4(C)C3=CC[C@@H]12
SELFIES: [C][C][Branch1][C][C][C@H1][Branch1][C][O][C][C][C@][Branch1][C][C][C@H1][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring1][=Branch2][C][C][O][C][=Branch1][C][=O][C@@][Branch1][C][O][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][N][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C][Ring2][Ring1][#Branch1][=C][C][C@@H1][Ring2][Ring2][C][Ring2][Ring1][N]
InChI: InChI=1S/C30H48O5/c1-25(2)22-9-8-21-20(27(22,5)13-12-23(25)31)11-15-28(6)19(10-14-29(21,28)7)18-16-30(34,26(3,4)33)24(32)35-17-18/h8,18-20,22-23,31,33-34H,9-17H2,1-7H3/t18?,19-,20-,22-,23+,27+,28-,29+,30+/m0/s1
Topological polar surface area: 87.0
XLogP: 5.9
The molecule is a nitrogen oxoanion formed by loss of a proton from nitric acid. Principal species present at pH 7.3. It is a nitrogen oxoanion, a member of reactive nitrogen species and a monovalent inorganic anion. It is a conjugate base of a nitric acid.
IUPAC name: nitrate
SMILES: O=[N+]([O-])[O-]
SELFIES: [O][=N+1][Branch1][C][O-1][O-1]
InChI: InChI=1S/NO3/c2-1(3)4/q-1
Topological polar surface area: 62.9
XLogP: -1.4
The molecule is a 3beta-hydroxy steroid, a 14beta-hydroxy steroid, a 19-oxo steroid and a steroid aldehyde. It derives from a hydride of a 5beta-cardanolide.
IUPAC name: (3S,5R,8R,9S,10R,13R,14S,17R)-3,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
SMILES: C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@@]43C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1
SELFIES: [C][C@][C][C][C@H1][C@@H1][Branch2][Ring1][C][C][C][C@@H1][C][C@@H1][Branch1][C][O][C][C][C@@][Ring1][#Branch1][Ring1][O][C][=O][C@@][Ring1][P][Branch1][C][O][C][C][C@@H1][Ring2][Ring1][Branch1][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1]
InChI: InChI=1S/C23H32O5/c1-21-7-5-18-19(3-2-15-11-16(25)4-8-22(15,18)13-24)23(21,27)9-6-17(21)14-10-20(26)28-12-14/h10,13,15-19,25,27H,2-9,11-12H2,1H3/t15-,16+,17-,18+,19-,21-,22-,23+/m1/s1
Topological polar surface area: 83.8
XLogP: 1.3
The molecule is a steroid lactone of Chan su (toad venom), a Chinese medicine obtained from the skin venom gland of toads. A specific Na/K-ATPase protein inhibitor, it is used as a cardiotonic and central nervous system (CNS) respiratory agent, an analgesic and anesthetic, and as a remedy for ulcers. It has a role as an EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor. It is a steroid lactone and an epoxy steroid. It derives from a bufanolide.
IUPAC name: 5-[(1R,2S,4R,6R,7R,10S,11S,14S,16R)-14-hydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one
SMILES: C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)C[C@H]3O[C@]132
SELFIES: [C][C@][C][C][C@H1][Branch1][C][O][C][C@H1][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C][C][C@][Branch1][C][C][C@@H1][Branch1][N][C][C][=C][C][=Branch1][C][=O][O][C][=Ring1][#Branch1][C][C@H1][O][C@][Ring2][Ring1][C][Ring1][Ring1][Ring1][=C]
InChI: InChI=1S/C24H32O4/c1-22-9-7-16(25)11-15(22)4-5-18-17(22)8-10-23(2)19(12-20-24(18,23)28-20)14-3-6-21(26)27-13-14/h3,6,13,15-20,25H,4-5,7-12H2,1-2H3/t15-,16+,17+,18-,19-,20-,22+,23-,24-/m1/s1
Topological polar surface area: 59.1
XLogP: 3.7
The molecule is a mannooligosaccharide derivative consisting of a D-mannosyl residue beta-linked to a 3-aminopropyl group and which carries an alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl unit linked (1->3) and an alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-beta-D-mannosyl unit linked (1->6). It is a mannooligosaccharide derivative and a glycoside.
IUPAC name: (2R,3S,4S,5S,6R)-2-[(2S,3S,4S,5S,6R)-2-[[(2R,3S,4S,5S,6S)-6-[[(2R,3R,4S,5S,6R)-6-(3-aminopropoxy)-4-[(2R,3S,4S,5S,6R)-3-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: NCCCO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O
SELFIES: [N][C][C][C][O][C@@H1][O][C@H1][Branch2][Branch1][=C][C][O][C@H1][O][C@H1][Branch2][Ring2][=Branch2][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][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@@H1][Ring2][Ring1][S][O][C@@H1][Branch1][C][O][C@H1][Branch2][Branch1][O][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][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][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][N][O]
InChI: InChI=1S/C45H79NO36/c46-2-1-3-69-40-34(68)35(79-44-38(30(64)22(56)14(7-50)75-44)82-45-37(29(63)21(55)15(8-51)76-45)81-42-33(67)26(60)19(53)12(5-48)73-42)24(58)17(78-40)10-70-39-31(65)27(61)23(57)16(77-39)9-71-43-36(28(62)20(54)13(6-49)74-43)80-41-32(66)25(59)18(52)11(4-47)72-41/h11-45,47-68H,1-10,46H2/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40-,41-,42-,43+,44-,45-/m1/s1
Topological polar surface area: 600.0
XLogP: -13.3
The molecule is the tetracation of YoYo-1 dye. It has a role as a fluorochrome. It is a cyanine dye, a quaternary ammonium ion, a benzoxazolium ion and a quinolinium ion.
IUPAC name: 3-[dimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium
SMILES: Cn1c(C=C2C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN3C=CC(=Cc4[o+]c5ccccc5n4C)c4ccccc43)c3ccccc32)[o+]c2ccccc21
SELFIES: [C][N][C][Branch2][=Branch1][O][C][=C][C][=C][N][Branch2][Branch1][Branch2][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][C][N][C][=C][C][=Branch1][S][=C][C][=O+1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring2][=C][=O+1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Branch1][Branch2]
InChI: InChI=1S/C49H58N6O2/c1-50-44-22-11-13-24-46(44)56-48(50)36-38-26-30-52(42-20-9-7-18-40(38)42)28-15-32-54(3,4)34-17-35-55(5,6)33-16-29-53-31-27-39(41-19-8-10-21-43(41)53)37-49-51(2)45-23-12-14-25-47(45)57-49/h7-14,18-27,30-31,36-37H,15-17,28-29,32-35H2,1-6H3/q+4
Topological polar surface area: 32.7
XLogP: 9.3
The molecule is an anhydrohexose derivative that is the 1,6-anhydro-derivative of N-acetyl-beta-muramic acid. It derives from a N-acetyl-beta-D-muramic acid. It is a conjugate acid of a 1,6-anhydro-N-acetyl-beta-muramate.
IUPAC name: (2R)-2-[[(1R,2S,3R,4R,5R)-4-acetamido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoic acid
SMILES: CC(O)=N[C@H]1[C@@H]2OC[C@@H](O2)[C@@H](O)[C@@H]1O[C@H](C)C(=O)O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@@H1][O][C][C@@H1][Branch1][Ring2][O][Ring1][Branch1][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C11H17NO7/c1-4(10(15)16)18-9-7(12-5(2)13)11-17-3-6(19-11)8(9)14/h4,6-9,11,14H,3H2,1-2H3,(H,12,13)(H,15,16)/t4-,6-,7-,8-,9-,11-/m1/s1
Topological polar surface area: 114.0
XLogP: -1.6
The molecule is a member of the class of benzamides obtained by the formal condensation of the amino group of 4-nitroanthranilic acid with the carboxy group of benzoic acid. It is a nitrobenzoic acid and a member of benzamides. It derives from a 4-nitroanthranilic acid and a benzoic acid.
IUPAC name: 2-benzamido-4-nitrobenzoic acid
SMILES: O=C(O)c1ccc([N+](=O)[O-])cc1N=C(O)c1ccccc1
SELFIES: [O][=C][Branch1][C][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C14H10N2O5/c17-13(9-4-2-1-3-5-9)15-12-8-10(16(20)21)6-7-11(12)14(18)19/h1-8H,(H,15,17)(H,18,19)
Topological polar surface area: 112.0
XLogP: 2.7
The molecule is a polyunsaturated fatty acyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (11Z,14Z)-icosadienoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-), an (11Z)-Delta(11)-fatty acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of an (11Z,14Z)-icosadienoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-[(11Z,14Z)-icosa-11,14-dienoyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCC(=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][=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/C41H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,28-30,34-36,40,51-52H,4-7,10,13-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-4/b9-8-,12-11-/t30-,34-,35-,36+,40-/m1/s1
Topological polar surface area: 400.0
XLogP: 1.9
The molecule is an acetate salt obtained by combining flecainide with one molar equivalent of acetic acid. An antiarrhythmic agent used to prevent and treat tachyarrhythmia (abnormal fast rhythm of the heart). It has a role as an anti-arrhythmia drug. It contains a flecainide(1+).
IUPAC name: acetic acid;N-(piperidin-2-ylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide
SMILES: CC(=O)O.OC(=NCC1CCCCN1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F
SELFIES: [C][C][=Branch1][C][=O][O].[O][C][=Branch1][O][=N][C][C][C][C][C][C][N][Ring1][=Branch1][C][=C][C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][N][O][C][C][Branch1][C][F][Branch1][C][F][F]
InChI: InChI=1S/C17H20F6N2O3.C2H4O2/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11;1-2(3)4/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26);1H3,(H,3,4)
Topological polar surface area: 96.9
The molecule is a carbamate ester that is the ethyl ester of [(1R,3aR,4aR,6R,8aR,9S,9aS)-9-{(E)-2-[5-(3-fluorophenyl)pyridin-2-yl]ethynyl}-1-methyl-3-oxododecahydronaphtho[2,3-c]furan-6-yl]carbamic acid. A protease-activated receptor-1 antagonist used (as its sulfate salt) for the reduction of thrombotic cardiovascular events in patients with a history of myocardial infarction (MI) or with peripheral arterial disease. It has been shown to reduce the rate of a combined endpoint of cardiovascular death, MI, stroke and urgent coronary revascularisation. It has a role as a protease-activated receptor-1 antagonist, a platelet aggregation inhibitor and a cardiovascular drug. It is a member of pyridines, a carbamate ester, an organofluorine compound, a naphthofuran and a lactone. It is a conjugate base of a vorapaxar(1+).
IUPAC name: ethyl N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)pyridin-2-yl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamate
SMILES: CCOC(O)=N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1
SELFIES: [C][C][O][C][Branch1][C][O][=N][C@@H1][C][C][C@@H1][C@@H1][Branch1][Ring2][C][Ring1][=Branch1][C][C@H1][C][=Branch1][C][=O][O][C@H1][Branch1][C][C][C@H1][Ring1][#Branch1][C@H1][Ring1][N][/C][=C][/C][=C][C][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=N][Ring1][=N]
InChI: InChI=1S/C29H33FN2O4/c1-3-35-29(34)32-23-10-11-24-20(14-23)15-26-27(17(2)36-28(26)33)25(24)12-9-22-8-7-19(16-31-22)18-5-4-6-21(30)13-18/h4-9,12-13,16-17,20,23-27H,3,10-11,14-15H2,1-2H3,(H,32,34)/b12-9+/t17-,20+,23-,24-,25+,26-,27+/m1/s1
Topological polar surface area: 77.5
XLogP: 5.3
The molecule is zwitterionic form of 4-amino-4-deoxy-alpha-L-arabinopyranosyl ditrans,polycis-undecaprenyl phosphate having an anionic phosphate group and a protonated amino group; major species at pH 7.3. It is a tautomer of a 4-amino-4-deoxy-alpha-L-arabinopyranosyl ditrans,polycis-undecaprenyl phosphate.
IUPAC name: [(2S,3R,4S,5S)-5-azaniumyl-3,4-dihydroxyoxan-2-yl] [(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-undecaenyl] 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)O[C@@H]1OC[C@H](N)[C@H](O)[C@H]1O
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][C@@H1][O][C][C@H1][Branch1][C][N][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O]
InChI: InChI=1S/C60H100NO7P/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-67-69(64,65)68-60-59(63)58(62)57(61)45-66-60/h23,25,27,29,31,33,35,37,39,41,43,57-60,62-63H,13-22,24,26,28,30,32,34,36,38,40,42,44-45,61H2,1-12H3,(H,64,65)/b47-25+,48-27+,49-29-,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-,56-43-/t57-,58-,59+,60-/m0/s1
Topological polar surface area: 136.0
XLogP: 16.7
The molecule is the 5-phosphonooxy derivative of L-lysine having erythro-stereochemistry. It is an O-phosphoamino acid, a non-proteinogenic L-alpha-amino acid and a L-lysine derivative. It is a conjugate acid of an erythro-5-phosphonatoooxy-L-lysinium(1-).
IUPAC name: (2S,5R)-2,6-diamino-5-phosphonooxyhexanoic acid
SMILES: NC[C@@H](CC[C@H](N)C(=O)O)OP(=O)(O)O
SELFIES: [N][C][C@@H1][Branch1][N][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C6H15N2O6P/c7-3-4(14-15(11,12)13)1-2-5(8)6(9)10/h4-5H,1-3,7-8H2,(H,9,10)(H2,11,12,13)/t4-,5+/m1/s1
Topological polar surface area: 156.0
XLogP: -7.6
The molecule is a bile acid that is 5beta-cholan-24-oic acid bearing three alpha-hydroxy substituents at position 3, 7 and 12. It has a role as a human metabolite and a mouse metabolite. It is a bile acid, a C24-steroid, a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid and a trihydroxy-5beta-cholanic acid. It is a conjugate acid of a cholate.
IUPAC name: (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
SELFIES: [C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C]
InChI: InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
Topological polar surface area: 98.0
XLogP: 3.6