introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate OH groups of (2E,7Z)-tetradecadienoyl-CoA; major species at pH 7.3. It is a 4,5-saturated-trans-2-enoyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and a polyunsaturated fatty acyl-CoA(4-). It is a conjugate base of a (2E,7Z)-hexadecadienoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[(2E,7Z)-hexadeca-2,7-dienoyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate
SMILES: CCCCCCCC/C=C\CCC/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][=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/C37H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h11-12,16-17,24-26,30-32,36,47-48H,4-10,13-15,18-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-4/b12-11-,17-16+/t26-,30-,31-,32+,36-/m1/s1
Topological polar surface area: 400.0
XLogP: 0.3
The molecule is a dipeptide obtained by formal condensation of the side-chain carboxy group of L-glutamic acid with the amino group of L-phenylalanine. It has a role as a human urinary metabolite. It is a conjugate acid of a gamma-Glu-Phe(1-).
IUPAC name: (2S)-2-amino-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid
SMILES: N[C@@H](CCC(O)=N[C@@H](Cc1ccccc1)C(=O)O)C(=O)O
SELFIES: [N][C@@H1][Branch2][Ring1][=Branch2][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C14H18N2O5/c15-10(13(18)19)6-7-12(17)16-11(14(20)21)8-9-4-2-1-3-5-9/h1-5,10-11H,6-8,15H2,(H,16,17)(H,18,19)(H,20,21)/t10-,11-/m0/s1
Topological polar surface area: 130.0
XLogP: -3.0
The molecule is a monocarboxylic acid amide compound having an N-(5-carboxypentyl) substituent and a C-[4-(4-nitrophenoxy)-4-oxobutyl)] substituent. It is a monocarboxylic acid, a C-nitro compound, a carboxylic ester and a monocarboxylic acid amide. It derives from a 6-aminohexanoic acid.
IUPAC name: 6-[[5-(4-nitrophenoxy)-5-oxopentanoyl]amino]hexanoic acid
SMILES: O=C(O)CCCCCN=C(O)CCCC(=O)Oc1ccc([N+](=O)[O-])cc1
SELFIES: [O][=C][Branch1][C][O][C][C][C][C][C][N][=C][Branch1][C][O][C][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2]
InChI: InChI=1S/C17H22N2O7/c20-15(18-12-3-1-2-6-16(21)22)5-4-7-17(23)26-14-10-8-13(9-11-14)19(24)25/h8-11H,1-7,12H2,(H,18,20)(H,21,22)
Topological polar surface area: 139.0
XLogP: 1.6
The molecule is a pentacyclic triterpenoid that is lup-20(29)-en-28-oic acid substituted by a hydroxy group at position 3 and a [(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy group at position 2 (the 2alpha,3beta-stereoisomer ). It has been isolated from the root bark of Zizyphus jujuba and Ziziphus cambodianus. It has a role as an antiplasmodial drug and a plant metabolite. It is a pentacyclic triterpenoid, a hydroxy monocarboxylic acid and a cinnamate ester. It derives from a hydride of a lupane.
IUPAC name: (1R,3aS,5aR,5bR,7aR,9R,10R,11aR,11bR,13aR,13bR)-9-hydroxy-10-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C[C@@H](OC(=O)/C=C/c6ccc(O)cc6)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
SELFIES: [C][=C][Branch1][C][C][C@@H1][C][C][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Branch1][C][C][C@H1][Branch2][Branch1][Branch2][C][C][C@@H1][C@@][Branch1][C][C][C][C@@H1][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#C][C][C@@H1][Ring2][Ring2][#Branch2][Ring2][Ring2][#Branch1]
InChI: InChI=1S/C39H54O6/c1-23(2)26-16-19-39(34(43)44)21-20-37(6)27(32(26)39)13-14-30-36(5)22-28(33(42)35(3,4)29(36)17-18-38(30,37)7)45-31(41)15-10-24-8-11-25(40)12-9-24/h8-12,15,26-30,32-33,40,42H,1,13-14,16-22H2,2-7H3,(H,43,44)/b15-10+/t26-,27+,28+,29-,30+,32+,33-,36-,37+,38+,39-/m0/s1
Topological polar surface area: 104.0
XLogP: 9.5
The molecule is a guanidine derivative comprised of two carbamimidamido (guanidino) groups, each linked via one of their amino nitrogens to the imino nitrogens of 1,4-phenylenedimethanimine.
IUPAC name: 2-[(E)-[4-[(E)-(diaminomethylidenehydrazinylidene)methyl]phenyl]methylideneamino]guanidine
SMILES: N=C(N)N/N=C/c1ccc(/C=N/NC(=N)N)cc1
SELFIES: [N][=C][Branch1][C][N][N][/N][=C][/C][=C][C][=C][Branch1][=Branch2][/C][=N][/N][C][=Branch1][C][=N][N][C][=C][Ring1][N]
InChI: InChI=1S/C10H14N8/c11-9(12)17-15-5-7-1-2-8(4-3-7)6-16-18-10(13)14/h1-6H,(H4,11,12,17)(H4,13,14,18)/b15-5+,16-6+
Topological polar surface area: 154.0
XLogP: -1.0
The molecule is a hydroxycoumarin that is warfarin in which the hydrogen at position 4 of the phenyl substituent is replaced by a nitro group. It has a role as an anticoagulant and an EC 1.6.5.2 [NAD(P)H dehydrogenase (quinone)] inhibitor. It is a C-nitro compound, a hydroxycoumarin and a methyl ketone.
IUPAC name: 4-hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]chromen-2-one
SMILES: CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O
SELFIES: [C][C][=Branch1][C][=O][C][C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][O][=O]
InChI: InChI=1S/C19H15NO6/c1-11(21)10-15(12-6-8-13(9-7-12)20(24)25)17-18(22)14-4-2-3-5-16(14)26-19(17)23/h2-9,15,22H,10H2,1H3
Topological polar surface area: 109.0
XLogP: 2.5
The molecule is an alkyl caffeate ester in which 2-phenylethyl is the alkyl component. It has a role as an antineoplastic agent, an anti-inflammatory agent, an immunomodulator, a metabolite, an antioxidant, a neuroprotective agent, an antiviral agent and an antibacterial agent.
IUPAC name: 2-phenylethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILES: O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccccc1
SELFIES: [O][=C][Branch1][P][/C][=C][/C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C17H16O4/c18-15-8-6-14(12-16(15)19)7-9-17(20)21-11-10-13-4-2-1-3-5-13/h1-9,12,18-19H,10-11H2/b9-7+
Topological polar surface area: 66.8
XLogP: 4.2
The molecule is a pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has a role as a metabolite and a plant metabolite. It is a pentacyclic triterpenoid and a pentol.
IUPAC name: (1R,3S,3aR,5aS,5bS,6S,7aR,9R,10R,11aS,13aR,13bR)-3a-(hydroxymethyl)-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysene-1,6,9,10-tetrol
SMILES: CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(CO)CC[C@@]1(C)[C@H]3C(=CC[C@]21C)[C@@]1(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O
SELFIES: [C][C][Branch1][C][C][C@@H1][C][C@@H1][Branch1][C][O][C@H1][C@@][Ring1][=Branch1][Branch1][Ring1][C][O][C][C][C@@][Branch1][C][C][C@H1][C][=Branch1][=Branch2][=C][C][C@][Ring1][=N][Ring1][#Branch1][C][C@@][Branch1][C][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][O][C][C@@H1][Ring2][Ring1][Ring1][O]
InChI: InChI=1S/C30H50O5/c1-16(2)18-12-20(33)24-29(7)9-8-17-23(28(29,6)10-11-30(18,24)15-31)19(32)13-22-26(3,4)25(35)21(34)14-27(17,22)5/h8,16,18-25,31-35H,9-15H2,1-7H3/t18-,19-,20+,21+,22-,23-,24+,25-,27+,28-,29+,30+/m0/s1
Topological polar surface area: 101.0
XLogP: 3.9
The molecule is a ceramide 1-phosphate that is N-tetracosanoyl derivative of sphingosine. It derives from a sphingosine and a tetracosanoic acid. It is a conjugate acid of a N-tetracosanoylsphingosine 1-phosphate(2-).
IUPAC name: [(E,2S,3R)-3-hydroxy-2-(tetracosanoylamino)octadec-4-enyl] dihydrogen phosphate
SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)O)N=C(O)CCCCCCCCCCCCCCCCCCCCCCC
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][O][N][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C42H84NO6P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(45)43-40(39-49-50(46,47)48)41(44)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h35,37,40-41,44H,3-34,36,38-39H2,1-2H3,(H,43,45)(H2,46,47,48)/b37-35+/t40-,41+/m0/s1
Topological polar surface area: 116.0
XLogP: 16.1
The molecule is a 3-hydroxy monocarboxylic acid that is 3-hydroxydecanoic acid substituted by a methyl group at position 4 (the 3S,4S stereoisomer). It is a 3-hydroxy monocarboxylic acid, a medium-chain fatty acid, a branched-chain fatty acid and a hydroxy fatty acid. It derives from a decanoic acid.
IUPAC name: (3S,4S)-3-hydroxy-4-methyldecanoic acid
SMILES: CCCCCC[C@H](C)[C@@H](O)CC(=O)O
SELFIES: [C][C][C][C][C][C][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C11H22O3/c1-3-4-5-6-7-9(2)10(12)8-11(13)14/h9-10,12H,3-8H2,1-2H3,(H,13,14)/t9-,10-/m0/s1
Topological polar surface area: 57.5
XLogP: 3.0
The molecule is a member of the class of benzoic acids that is salicylic acid which is substituted at position 6 by a methyl group and at position 4 by a 2,3-dihydroxy-5-methylphenoxy group. It has a role as an EC 2.5.1.29 (geranylgeranyl diphosphate synthase) inhibitor and a metabolite. It is a member of benzoic acids, a member of catechols and an aromatic ether.
IUPAC name: 4-(2,3-dihydroxy-5-methylphenoxy)-2-hydroxy-6-methylbenzoic acid
SMILES: Cc1cc(O)c(O)c(Oc2cc(C)c(C(=O)O)c(O)c2)c1
SELFIES: [C][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch2][Ring1][#Branch1][O][C][=C][C][Branch1][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][O][=C][Ring1][O][=C][Ring2][Ring1][Ring2]
InChI: InChI=1S/C15H14O6/c1-7-3-11(17)14(18)12(4-7)21-9-5-8(2)13(15(19)20)10(16)6-9/h3-6,16-18H,1-2H3,(H,19,20)
Topological polar surface area: 107.0
XLogP: 3.2
The molecule is one of three naturally occurring cephamycin antibiotics, differing from the A and B forms in its carbamoyloxymethyl substituent at C-3.
IUPAC name: (6R,7S)-7-[[(5R)-5-amino-5-carboxypentanoyl]amino]-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES: CO[C@@]1(N=C(O)CCC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@@H]21
SELFIES: [C][O][C@@][Branch2][Ring1][C][N][=C][Branch1][C][O][C][C][C][C@@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][Branch2][C][O][C][=Branch1][C][=N][O][C][S][C@@H1][Ring1][=C][Ring2][Ring1][N]
InChI: InChI=1S/C16H22N4O9S/c1-28-16(19-9(21)4-2-3-8(17)11(22)23)13(26)20-10(12(24)25)7(5-29-15(18)27)6-30-14(16)20/h8,14H,2-6,17H2,1H3,(H2,18,27)(H,19,21)(H,22,23)(H,24,25)/t8-,14-,16+/m1/s1
Topological polar surface area: 237.0
XLogP: -4.3
The molecule is a vitamin B6 phosphate. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a pyridoxine. It is a conjugate acid of a pyridoxine 5'-phosphate(2-).
IUPAC name: [5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methyl dihydrogen phosphate
SMILES: Cc1ncc(COP(=O)(O)O)c(CO)c1O
SELFIES: [C][C][=N][C][=C][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][Branch1][Ring1][C][O][=C][Ring1][=C][O]
InChI: InChI=1S/C8H12NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2,10-11H,3-4H2,1H3,(H2,12,13,14)
Topological polar surface area: 120.0
XLogP: -1.9
The molecule is a monovalent inorganic anion obtained by deprotonation of hydroxyphosphanone. It is a monovalent inorganic anion and a phosphorus oxoanion. It is a conjugate base of a hydroxyphosphanone.
SMILES: O=P[O-]
SELFIES: [O][=P][O-1]
InChI: InChI=1S/HO2P/c1-3-2/h(H,1,2)/p-1
Topological polar surface area: 40.1
XLogP: -1.2
The molecule is a zwitterion obtained by transfer of a proton from the carboxy to the primary amino group of 10-carboxy-13-deoxycarminomycin; major species at pH 7.3. It is a tautomer of a 10-carboxy-13-deoxycarminomycin.
IUPAC name: (1R,2R,4S)-4-[(2R,4S,5S,6S)-4-azaniumyl-5-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
SMILES: CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)c2c(O)c3c(c(O)c2[C@H]1C(=O)O)C(=O)c1cccc(O)c1C3=O
SELFIES: [C][C][C@@][Branch1][C][O][C][C@H1][Branch2][Ring1][Ring1][O][C@H1][C][C@H1][Branch1][C][N][C@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][=Branch2][C][=C][Branch1][C][O][C][=C][Branch1][P][C][Branch1][C][O][=C][Ring1][Branch2][C@H1][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][Ring2][Ring1][Ring1][=O]
InChI: InChI=1S/C27H29NO11/c1-3-27(37)8-13(39-14-7-11(28)21(30)9(2)38-14)16-17(20(27)26(35)36)25(34)18-19(24(16)33)23(32)15-10(22(18)31)5-4-6-12(15)29/h4-6,9,11,13-14,20-21,29-30,33-34,37H,3,7-8,28H2,1-2H3,(H,35,36)/t9-,11-,13-,14-,20-,21+,27+/m0/s1
Topological polar surface area: 222.0
XLogP: 0.8
The molecule is an amino acid zwitterion arising from transfer of two protons from the carboxy to the amino groups of L-selenocystathionine; major species at pH 7.3. It is a tautomer of a L-selenocystathionine.
IUPAC name: (2S)-2-azaniumyl-4-[(2R)-2-azaniumyl-2-carboxylatoethyl]selanylbutanoate
SMILES: N[C@@H](CC[Se]C[C@H](N)C(=O)O)C(=O)O
SELFIES: [N][C@@H1][Branch1][=C][C][C][Se][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H14N2O4Se/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1
Topological polar surface area: 136.0
The molecule is a mercury coordination entity made up of linear triatomic molecules in which a mercury atom is bonded to two chlorines. Water-soluble, it is highly toxic. Once used in a wide variety of applications, including preserving wood and anatomical specimens, embalming and disinfecting, as an intensifier in photography, as a mordant for rabbit and beaver furs, and freeing gold from lead, its use has markedly declined as less toxic alternatives have been developed. It has a role as a sensitiser.
IUPAC name: dichloromercury
SMILES: [Cl-].[Cl-].[Hg+2]
SELFIES: [Cl-1].[Cl-1].[Hg+2]
InChI: InChI=1S/2ClH.Hg/h2*1H;/q;;+2/p-2
Topological polar surface area: 0.0
The molecule is a glycoside formed between the branched tetrasaccharide alpha-L-Fuc-(1->2)-[alpha-D-Gal-(1->3)]-beta-D-Gal-(1->3)-beta-D-GlcNAc and the alkenyl alcohol oct-7-en-1-ol. It contains an alpha-L-Fucp-(1->2)-[alpha-D-Galp-(1->3)]-beta-D-Galp-(1->3)-beta-D-GlcpNAc-yl group. It derives from an oct-7-en-1-ol.
IUPAC name: N-[(2R,3R,4R,5S,6R)-5-hydroxy-4-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-2-oct-7-enoxyoxan-3-yl]acetamide
SMILES: C=CCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]1N=C(C)O
SELFIES: [C][=C][C][C][C][C][C][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Branch1][N][O][C@@H1][O][C@H1][Branch1][Ring1][C][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][Ring1][Branch1][O][C@@H1][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][C@H1][Ring2][Ring2][#Branch2][N][=C][Branch1][C][C][O]
InChI: InChI=1S/C34H59NO20/c1-4-5-6-7-8-9-10-48-31-19(35-15(3)39)28(22(42)17(12-37)50-31)53-34-30(55-32-26(46)24(44)20(40)14(2)49-32)29(23(43)18(13-38)52-34)54-33-27(47)25(45)21(41)16(11-36)51-33/h4,14,16-34,36-38,40-47H,1,5-13H2,2-3H3,(H,35,39)/t14-,16+,17+,18+,19+,20+,21-,22+,23-,24+,25-,26-,27+,28+,29-,30+,31+,32-,33+,34-/m0/s1
Topological polar surface area: 326.0
XLogP: -3.4
The molecule is a triazolopyrimidine that consists of 1,4-dihydro-7H-[1,2,3]triazolo[4,5-d]pyrimidine bearing an oxo substituent at position 7. It has a role as an antimalarial and an EC 2.4.2.8 (hypoxanthine phosphoribosyltransferase) inhibitor. It is a nucleobase analogue and a member of triazolopyrimidines.
IUPAC name: 2,6-dihydrotriazolo[4,5-d]pyrimidin-7-one
SMILES: Oc1ncnc2[nH]nnc12
SELFIES: [O][C][=N][C][=N][C][NH1][N][=N][C][Ring1][=Branch2][=Ring1][Branch1]
InChI: InChI=1S/C4H3N5O/c10-4-2-3(5-1-6-4)8-9-7-2/h1H,(H2,5,6,7,8,9,10)
Topological polar surface area: 83.0
XLogP: -1.0
The molecule is an organooxygen compound and an organonitrogen compound. It has a role as a metabolite. It derives from a delta-amino acid.
IUPAC name: methyl (3S,3aR,7aS)-7a-ethenyl-3-(1H-indol-2-yl)-2,3a,4,5,6,7-hexahydrofuro[2,3-c]pyridine-3-carboxylate
SMILES: C=C[C@@]12CNCC[C@@H]1[C@](C(=O)OC)(c1cc3ccccc3[nH]1)CO2
SELFIES: [C][=C][C@@][C][N][C][C][C@@H1][Ring1][=Branch1][C@][Branch1][#Branch1][C][=Branch1][C][=O][O][C][Branch1][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][O][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C19H22N2O3/c1-3-18-11-20-9-8-15(18)19(12-24-18,17(22)23-2)16-10-13-6-4-5-7-14(13)21-16/h3-7,10,15,20-21H,1,8-9,11-12H2,2H3/t15-,18+,19-/m0/s1
Topological polar surface area: 63.4
XLogP: 1.8
The molecule is a dibenzodioxocine that is the 1'-O-acetyl derivative of penicillide. It is isolated from Penicillium purpurogenum and acts as an acyl-CoA:cholesterol acyltransferase inhibitor. It has a role as an EC 2.3.1.26 (sterol O-acyltransferase) inhibitor, an antimicrobial agent and a Penicillium metabolite. It is an aromatic ether, a lactone, a member of phenols, an acetate ester and a dibenzodioxocine. It derives from an AS-186a.
IUPAC name: [(1S)-1-(6-hydroxy-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-2-yl)-3-methylbutyl] acetate
SMILES: COc1c([C@H](CC(C)C)OC(C)=O)ccc2c1C(=O)OCc1cc(C)cc(O)c1O2
SELFIES: [C][O][C][=C][Branch1][S][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][O][C][Branch1][C][C][=O][C][=C][C][=C][Ring1][#C][C][=Branch1][C][=O][O][C][C][=C][C][Branch1][C][C][=C][C][Branch1][C][O][=C][Ring1][Branch2][O][Ring1][#C]
InChI: InChI=1S/C23H26O7/c1-12(2)8-19(29-14(4)24)16-6-7-18-20(22(16)27-5)23(26)28-11-15-9-13(3)10-17(25)21(15)30-18/h6-7,9-10,12,19,25H,8,11H2,1-5H3/t19-/m0/s1
Topological polar surface area: 91.3
XLogP: 4.3
The molecule is an alpha,omega-dicarboxylic acid that is octadecane in which both terminal methyl groups have been replaced by carboxy groups. It is an alpha,omega-dicarboxylic acid and an octadecane. It is a conjugate acid of an octadecanedioate and an octadecanedioic acid anion.
IUPAC name: octadecanedioic acid
SMILES: O=C(O)CCCCCCCCCCCCCCCCC(=O)O
SELFIES: [O][=C][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/C18H34O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-16H2,(H,19,20)(H,21,22)
Topological polar surface area: 74.6
XLogP: 6.4
The molecule is a triazolopyrazine that exhibits hypoglycemic activity. It has a role as a serine proteinase inhibitor, a hypoglycemic agent, an EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor, an environmental contaminant and a xenobiotic. It is a triazolopyrazine and a trifluorobenzene.
IUPAC name: (3R)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILES: N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
SELFIES: [N][C@@H1][Branch2][Ring1][=N][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][=C][=N][N][=C][Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][=N][C][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][F]
InChI: InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1
Topological polar surface area: 77.0
XLogP: 0.7
The molecule is a dihydroxybenzaldehyde that is 2,4-dihydroxybenzaldehyde which is substituted by a {(2E,6E)-7-[(2S,4S)-4-hydroxy-5,5-dimethyltetrahydrofuran-2-yl]-3-methylocta-2,6-dien-1-yl} group at position 3, chlorine at position 5, and a methyl group at position 6. A meroterpenoid produced by various filamentous fungi, including Acremonium egyptiacum. It is a dihydroxybenzaldehyde, a member of resorcinols, a member of monochlorobenzenes, an olefinic compound, a monohydroxytetrahydrofuran, a meroterpenoid and a sesquiterpenoid. It is a conjugate acid of an ascofuranol(1-).
IUPAC name: 5-chloro-2,4-dihydroxy-3-[(2E,6E)-7-[(2S,4S)-4-hydroxy-5,5-dimethyloxolan-2-yl]-3-methylocta-2,6-dienyl]-6-methylbenzaldehyde
SMILES: C/C(=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O)CC/C=C(\C)[C@@H]1C[C@H](O)C(C)(C)O1
SELFIES: [C][/C][=Branch2][Ring1][=Branch2][=C][\C][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Branch1][C][C][C][Branch1][Ring1][C][=O][=C][Ring1][O][O][C][C][/C][=C][Branch1][C][\C][C@@H1][C][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][O][Ring1][Branch2]
InChI: InChI=1S/C23H31ClO5/c1-13(7-6-8-14(2)18-11-19(26)23(4,5)29-18)9-10-16-21(27)17(12-25)15(3)20(24)22(16)28/h8-9,12,18-19,26-28H,6-7,10-11H2,1-5H3/b13-9+,14-8+/t18-,19-/m0/s1
Topological polar surface area: 87.0
XLogP: 5.5
The molecule is a beta-lactam that is 7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid carring an additional (2-aminoethyl)sulfanyl substituent at position 3. An intermediate in the biosynthesis of carbapenem. It has a role as a bacterial metabolite. It is a beta-lactam, an aliphatic sulfide, a monocarboxylic acid, an organic heterobicyclic compound and a primary amino compound.
IUPAC name: 3-(2-aminoethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILES: NCCSC1CC2CC(=O)N2C1C(=O)O
SELFIES: [N][C][C][S][C][C][C][C][C][=Branch1][C][=O][N][Ring1][Branch1][C][Ring1][Branch2][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H14N2O3S/c10-1-2-15-6-3-5-4-7(12)11(5)8(6)9(13)14/h5-6,8H,1-4,10H2,(H,13,14)
Topological polar surface area: 109.0
XLogP: -3.2
The molecule is an N-alkylpiperazine in which the two amino hydrogens of piperazine have been replaced by diphenylmethyl and 3-(2-phenyl-1,3-dioxolan-2-yl)propyl groups. A calcium channel blocker and serotonin (5-HT2) receptor antagonist used in the treatment of migraine. It has a role as a calcium channel blocker, a serotonergic antagonist and a vasodilator agent. It is a N-alkylpiperazine, a dioxolane and a cyclic ketal.
IUPAC name: 1-benzhydryl-4-[3-(2-phenyl-1,3-dioxolan-2-yl)propyl]piperazine
SMILES: c1ccc(C(c2ccccc2)N2CCN(CCCC3(c4ccccc4)OCCO3)CC2)cc1
SELFIES: [C][=C][C][=C][Branch2][Ring2][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][Branch1][C][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][O][Ring1][O][C][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][P]
InChI: InChI=1S/C29H34N2O2/c1-4-11-25(12-5-1)28(26-13-6-2-7-14-26)31-21-19-30(20-22-31)18-10-17-29(32-23-24-33-29)27-15-8-3-9-16-27/h1-9,11-16,28H,10,17-24H2
Topological polar surface area: 24.9
XLogP: 4.9
The molecule is an optically active form of glutaminium having D-configuration. It is a conjugate acid of a D-glutamine. It is an enantiomer of a L-glutaminium.
IUPAC name: [(1R)-4-amino-1-carboxy-4-oxobutyl]azanium
SMILES: N=C(O)CC[C@@H]([NH3+])C(=O)O
SELFIES: [N][=C][Branch1][C][O][C][C][C@@H1][Branch1][C][NH3+1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/p+1/t3-/m1/s1
Topological polar surface area: 108.0
XLogP: -3.1