introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a 3',5'-cyclic purine nucleotide that is 3',5'-cyclic AMP in which the hydrogen at position 2 on the purine fragment is replaced by a dimethylamino group. It is a 3',5'-cyclic purine nucleotide, an adenyl ribonucleotide and a tertiary amino compound. It derives from a 3',5'-cyclic AMP.
IUPAC name: (4aR,6R,7R,7aS)-6-[6-amino-2-(dimethylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
SMILES: CN(C)c1nc(N)c2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]4[C@H]3O)c2n1
SELFIES: [C][N][Branch1][C][C][C][=N][C][Branch1][C][N][=C][N][=C][N][Branch2][Ring1][Branch1][C@@H1][O][C@@H1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Ring1][Branch2][C@H1][Ring1][O][O][C][Ring1][P][=N][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C12H17N6O6P/c1-17(2)12-15-9(13)6-10(16-12)18(4-14-6)11-7(19)8-5(23-11)3-22-25(20,21)24-8/h4-5,7-8,11,19H,3H2,1-2H3,(H,20,21)(H2,13,15,16)/t5-,7-,8-,11-/m1/s1
Topological polar surface area: 158.0
XLogP: -2.1
The molecule is a thujene that has a bicyclo[3.1.0]hex-2-ene skeleton which is substituted at positions 1 and 4 by isopropyl and methyl groups, respectively. It has a role as a plant metabolite. It is a thujene and a polycyclic olefin.
IUPAC name: 4-methyl-1-propan-2-ylbicyclo[3.1.0]hex-2-ene
SMILES: CC1C=CC2(C(C)C)CC12
SELFIES: [C][C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][C][C][Ring1][=Branch2][Ring1][=Branch1]
InChI: InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h4-5,7-9H,6H2,1-3H3
Topological polar surface area: 0.0
XLogP: 3.4
The molecule is an 18-HEPE that consists of (5Z,8Z,11Z,14Z,16E)-icosapentaenoic in which the 18-hydroxy group has S-configuration. It has a role as an anti-inflammatory agent, a human blood serum metabolite and a human xenobiotic metabolite. It is a conjugate acid of a 18(S)-HEPE(1-). It is an enantiomer of a 18(R)-HEPE.
IUPAC name: (5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoic acid
SMILES: CC[C@H](O)/C=C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O
SELFIES: [C][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/C20H30O3/c1-2-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)23/h4-7,10-13,15,17,19,21H,2-3,8-9,14,16,18H2,1H3,(H,22,23)/b6-4-,7-5-,12-10-,13-11-,17-15+/t19-/m0/s1
Topological polar surface area: 57.5
XLogP: 4.6
The molecule is an organic sodium salt that is the trisodium salt of 4-hydroxy-7-[({5-hydroxy-6-[(3-methoxyphenyl)diazenyl]-7-sulfonaphthalen-2-yl}carbamoyl)amino]-3-[(6-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid. A direct cotton dye that is also capable of hydrogen bonding to amyloid and giving a dark enough red colour to be useful in diagnostic histology. It has a role as a histological dye. It contains a benzo scarlet 4BNS(3-).
IUPAC name: trisodium;4-hydroxy-7-[[5-hydroxy-7-sulfonato-6-[(6-sulfonatonaphthalen-2-yl)diazenyl]naphthalen-2-yl]carbamoylamino]-3-[(3-methoxyphenyl)diazenyl]naphthalene-2-sulfonate
SMILES: COc1cccc(N=Nc2c(S(=O)(=O)O)cc3cc(NC(=O)Nc4ccc5c([O-])c(N=Nc6ccc7cc(S(=O)(=O)[O-])ccc7c6)c(S(=O)(=O)O)cc5c4)ccc3c2[O-])c1.[Na+].[Na+].[Na+]
SELFIES: [C][O][C][=C][C][=C][C][Branch2][#Branch1][P][N][=N][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Branch1][P][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][O-1][=C][Branch2][Ring1][O][N][=N][C][=C][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][C][Ring1][#Branch2][=C][Ring1][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][C][Ring2][Ring1][O][=C][Ring2][Ring1][#C][C][=C][C][Ring2][Ring2][=Branch2][=C][Ring2][Ring2][P][O-1][=C][Ring2][Branch1][#Branch2].[Na+1].[Na+1].[Na+1]
InChI: InChI=1S/C38H28N6O13S3.3Na/c1-57-28-4-2-3-26(19-28)41-43-34-32(59(51,52)53)17-22-14-24(8-11-30(22)36(34)45)39-38(47)40-25-9-12-31-23(15-25)18-33(60(54,55)56)35(37(31)46)44-42-27-7-5-21-16-29(58(48,49)50)10-6-20(21)13-27;;;/h2-19,45-46H,1H3,(H2,39,40,47)(H,48,49,50)(H,51,52,53)(H,54,55,56);;;/q;3*+1/p-3
Topological polar surface area: 337.0
The molecule is a monounsaturated fatty acid anion resulting from the deprotonation of the carboxy group of (E)-hept-2-enoic acid. The major species at pH 7.3. It is a conjugate base of an (E)-hept-2-enoic acid.
IUPAC name: (E)-hept-2-enoate
SMILES: CCCC/C=C/C(=O)[O-]
SELFIES: [C][C][C][C][/C][=C][/C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C7H12O2/c1-2-3-4-5-6-7(8)9/h5-6H,2-4H2,1H3,(H,8,9)/p-1/b6-5+
Topological polar surface area: 40.1
XLogP: 2.8
The molecule is a nucleoside analogue in which adenosine has been modified by substitution at C-2 by a methylthio (methylsulfanyl) group and at the 6-amino nitrogen by a Delta(2)-isopentenyl group. It derives from an adenosine.
IUPAC name: (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(3-methylbut-2-enylamino)-2-methylsulfanylpurin-9-yl]oxolane-3,4-diol
SMILES: CSc1nc(NCC=C(C)C)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
SELFIES: [C][S][C][=N][C][Branch1][=Branch2][N][C][C][=C][Branch1][C][C][C][=C][N][=C][N][Branch1][S][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C][Ring1][=C][=N][Ring2][Ring1][Branch2]
InChI: InChI=1S/C16H23N5O4S/c1-8(2)4-5-17-13-10-14(20-16(19-13)26-3)21(7-18-10)15-12(24)11(23)9(6-22)25-15/h4,7,9,11-12,15,22-24H,5-6H2,1-3H3,(H,17,19,20)/t9-,11-,12-,15-/m1/s1
Topological polar surface area: 151.0
XLogP: 2.0
The molecule is a pyridopyrimidine that is 5-oxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylic acid, substituted at position 2 by a pyrrolidin-1-yl group and at position 8 by an ethyl group. A synthetic antibacterial which is used for the treatment of urinary tract and intestinal infections. It has a role as an antibacterial drug and a DNA synthesis inhibitor. It is a quinolone antibiotic, a member of pyrrolidines, a tertiary amino compound, a monocarboxylic acid and a pyridopyrimidine.
IUPAC name: 8-ethyl-5-oxo-2-pyrrolidin-1-ylpyrido[2,3-d]pyrimidine-6-carboxylic acid
SMILES: CCn1cc(C(=O)O)c(=O)c2cnc(N3CCCC3)nc21
SELFIES: [C][C][N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][=C][N][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][N][=C][Ring1][O][Ring2][Ring1][Ring1]
InChI: InChI=1S/C14H16N4O3/c1-2-17-8-10(13(20)21)11(19)9-7-15-14(16-12(9)17)18-5-3-4-6-18/h7-8H,2-6H2,1H3,(H,20,21)
Topological polar surface area: 86.6
XLogP: 1.3
The molecule is a limonoid that is azadiradione with an epoxy group across positions 14 and 15. Isolated from Azadirachta indica it exhibits insecticidal activitry against mosquitoes. It has a role as an anti-inflammatory agent, an insecticide and a plant metabolite. It is an acetate ester, a cyclic terpene ketone, a member of furans, a limonoid, an epoxide and a pentacyclic triterpenoid. It derives from an azadiradione.
IUPAC name: [(1S,2R,4S,6S,7S,10R,11R,16R,18R)-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-5,14-dioxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadec-12-en-18-yl] acetate
SMILES: CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)C(=O)[C@H]4O[C@]43[C@@]21C
SELFIES: [C][C][=Branch1][C][=O][O][C@@H1][C][C@H1][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][=C][C@][Ring1][=Branch2][Branch1][C][C][C@H1][C][C][C@@][Branch1][C][C][C@H1][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][C][=Branch1][C][=O][C@H1][O][C@][Ring1][Ring1][Ring1][=N][C@@][Ring1][P][Ring2][Ring1][=N][C]
InChI: InChI=1S/C28H34O6/c1-15(29)33-20-13-18-24(2,3)19(30)8-10-25(18,4)17-7-11-26(5)21(16-9-12-32-14-16)22(31)23-28(26,34-23)27(17,20)6/h8-10,12,14,17-18,20-21,23H,7,11,13H2,1-6H3/t17-,18+,20-,21-,23-,25-,26+,27+,28-/m1/s1
Topological polar surface area: 86.1
XLogP: 4.2
The molecule is an organophosphate oxoanion that is the conjugate base of D-galactosamine 6-phosphate, obtained by deprotonation of the phosphate OH groups and protonation of the 2-amino group. Major structure at pH 7.3. It has a role as an Escherichia coli metabolite. It is a conjugate base of a D-galactosamine 6-phosphate.
IUPAC name: [(2R,3R,4R,5R)-5-azaniumyl-3,4,6-trihydroxyoxan-2-yl]methyl phosphate
SMILES: N[C@H]1C(O)O[C@H](COP(=O)([O-])O)[C@H](O)[C@@H]1O
SELFIES: [N][C@H1][C][Branch1][C][O][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O]
InChI: InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/p-1/t2-,3-,4+,5-,6?/m1/s1
Topological polar surface area: 170.0
XLogP: -6.9
The molecule is a ribose monophosphate. It derives from an ADP-D-ribose. It is a conjugate acid of an ADP-D-ribose 1'',2''-cyclic 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]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]3OP(=O)(O)O[C@@H]3[C@@H]2O)[C@@H](O)[C@H]1O
SELFIES: [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch2][Ring2][#Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][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][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][N][O]
InChI: InChI=1S/C15H22N5O16P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-37(24,25)36-38(26,27)31-2-6-9(22)11-15(33-6)35-39(28,29)34-11/h3-6,8-11,14-15,21-23H,1-2H2,(H,24,25)(H,26,27)(H,28,29)(H2,16,17,18)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1
Topological polar surface area: 307.0
XLogP: -6.2
The molecule is a triterpenoid obtained by methylation at positions 3 and 22 of squalene with concomitant double bond migration. It has a role as a metabolite. It derives from a squalene.
IUPAC name: (6E,10E,14E,18E)-2,3,6,10,15,19,22,23-octamethyltetracosa-1,6,10,14,18,23-hexaene
SMILES: C=C(C)C(C)CC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC(C)C(=C)C
SELFIES: [C][=C][Branch1][C][C][C][Branch1][C][C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][C][Branch1][C][C][C][=Branch1][C][=C][C]
InChI: InChI=1S/C32H54/c1-25(2)31(9)23-21-29(7)19-13-17-27(5)15-11-12-16-28(6)18-14-20-30(8)22-24-32(10)26(3)4/h15-16,19-20,31-32H,1,3,11-14,17-18,21-24H2,2,4-10H3/b27-15+,28-16+,29-19+,30-20+
Topological polar surface area: 0.0
XLogP: 12.9
The molecule is an aminoquinoline that is 4-[(2,4-dichloro-5-methoxyphenyl)amino]-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline bearing additional cyano and methoxy substituents at positions 3 and 6 respectively. It has a role as an antineoplastic agent and a tyrosine kinase inhibitor. It is a nitrile, a N-methylpiperazine, an aromatic ether, a tertiary amino compound, an aminoquinoline and a dichlorobenzene.
IUPAC name: 4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile
SMILES: COc1cc(N=c2c(C#N)c[nH]c3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl
SELFIES: [C][O][C][=C][C][Branch2][Ring2][O][N][=C][C][Branch1][Ring1][C][#N][=C][NH1][C][=C][C][Branch1][S][O][C][C][C][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=C][Branch1][Ring1][O][C][C][=C][Ring2][Ring1][=Branch2][Ring2][Ring1][Ring1][=C][Branch1][C][Cl][C][=C][Ring2][Ring1][P][Cl]
InChI: InChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27/h11-14,16H,4-10H2,1-3H3,(H,30,31)
Topological polar surface area: 82.9
XLogP: 5.4
The molecule is an ethanolamine compound having a (4-carbamoylmethylphenoxy)methyl group at the 1-position and an N-isopropyl substituent. It has a role as a beta-adrenergic antagonist, an anti-arrhythmia drug, an antihypertensive agent, a sympatholytic agent, a xenobiotic and an environmental contaminant. It is a member of ethanolamines, a monocarboxylic acid amide and a propanolamine.
IUPAC name: 2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamide
SMILES: CC(C)NCC(O)COc1ccc(CC(=N)O)cc1
SELFIES: [C][C][Branch1][C][C][N][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=N][O][C][=C][Ring1][#Branch2]
InChI: InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)
Topological polar surface area: 84.6
XLogP: 0.2
The molecule is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of trans-2-heptadecenoyl-CoA; major species at pH 7.3. It is a monounsaturated fatty acyl-CoA(4-) and a 2,3-trans-enoyl CoA(4-). It is a conjugate base of a trans-2-heptadecenoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[(E)-heptadec-2-enoyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate
SMILES: CCCCCCCCCCCCCC/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][=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/C38H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29(47)66-22-21-40-28(46)19-20-41-36(50)33(49)38(2,3)24-59-65(56,57)62-64(54,55)58-23-27-32(61-63(51,52)53)31(48)37(60-27)45-26-44-30-34(39)42-25-43-35(30)45/h17-18,25-27,31-33,37,48-49H,4-16,19-24H2,1-3H3,(H,40,46)(H,41,50)(H,54,55)(H,56,57)(H2,39,42,43)(H2,51,52,53)/p-4/b18-17+/t27-,31-,32-,33+,37-/m1/s1
Topological polar surface area: 400.0
XLogP: 1.8
The molecule is a Delta(4)-beta-D-Glcp-(1->3)-D-GalpNAc6S in which the carbon bearing the anomeric hydroxy group has beta- configuration. It derives from a 4-deoxy-Delta(4)-beta-D-GlcpA2S-(1->3)-beta-D-GalpNAc.
IUPAC name: (2R,3R,4R)-2-[(2R,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILES: CC(O)=N[C@@H]1[C@@H](O[C@@H]2OC(C(=O)O)=C(O)[C@H](O)[C@H]2OS(=O)(=O)O)[C@@H](O)[C@@H](COS(=O)(=O)O)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch2][Ring1][S][O][C@@H1][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@@H1][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][O][C@H1][Ring2][Ring1][=C][O]
InChI: InChI=1S/C14H21NO18S2/c1-3(16)15-5-9(6(17)4(30-13(5)22)2-29-34(23,24)25)31-14-11(33-35(26,27)28)8(19)7(18)10(32-14)12(20)21/h4-6,8-9,11,13-14,17-19,22H,2H2,1H3,(H,15,16)(H,20,21)(H,23,24,25)(H,26,27,28)/t4-,5-,6+,8+,9-,11-,13-,14-/m1/s1
Topological polar surface area: 319.0
XLogP: -4.7
The molecule is an organosulfonate oxoanion which is the trianion obtained by the deprotonation of the sulfo groups of tetrasulfocyanine acid. It is a conjugate base of a tetrasulfocyanine acid.
IUPAC name: (2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-5-sulfonato-1-(2-sulfonatoethyl)indol-1-ium-2-yl]-4-methylhepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-sulfonatoethyl)indole-5-sulfonate
SMILES: CC(C=CC=C1N(CCS(=O)(=O)[O-])c2ccc(S(=O)(=O)[O-])cc2C1(C)C)=CC=CC1=[N+](CCS(=O)(=O)[O-])c2ccc(S(=O)(=O)[O-])cc2C1(C)C
SELFIES: [C][C][Branch2][Ring2][N][C][=C][C][=C][N][Branch1][O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][C][Ring2][Ring1][Ring1][Branch1][C][C][C][=C][C][=C][C][=N+1][Branch1][O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][C][Ring2][Ring1][Ring1][Branch1][C][C][C]
InChI: InChI=1S/C32H38N2O12S4/c1-22(8-6-10-29-31(2,3)25-20-23(49(41,42)43)12-14-27(25)33(29)16-18-47(35,36)37)9-7-11-30-32(4,5)26-21-24(50(44,45)46)13-15-28(26)34(30)17-19-48(38,39)40/h6-15,20-21H,16-19H2,1-5H3,(H3-,35,36,37,38,39,40,41,42,43,44,45,46)/p-3
Topological polar surface area: 269.0
XLogP: 2.4
The molecule is the 13,14-dihydro derivative of 15-oxo-prostaglandin E2. It derives from a prostaglandin E2. It is a conjugate acid of a 13,14-dihydro-15-oxo-prostaglandin E2(1-).
IUPAC name: (Z)-7-[(1R,2R,3R)-3-hydroxy-5-oxo-2-(3-oxooctyl)cyclopentyl]hept-5-enoic acid
SMILES: CCCCCC(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O
SELFIES: [C][C][C][C][C][C][=Branch1][C][=O][C][C][C@H1][C@H1][Branch1][C][O][C][C][=Branch1][C][=O][C@@H1][Ring1][#Branch1][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-17,19,23H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,19-/m1/s1
Topological polar surface area: 91.7
XLogP: 2.4
The molecule is a 26-membered macrocylic polyketide incorporating a quinone ring as well as lactam and enone functionality. An intermediate in the biosynthesis of rifamycin. It has a role as a metabolite. It is a lactam, a macrocycle, a polyketide, an enone and a member of p-quinones.
IUPAC name: (7Z,9S,10S,11R,12R,13R,14R,15R,16S,17S,18E,20Z)-2,10,12,14,16,26,28-heptahydroxy-3,7,9,11,13,15,17,21-octamethyl-23-azatricyclo[22.3.1.05,27]octacosa-1(28),5(27),7,18,20,23,25-heptaene-4,6,22-trione
SMILES: C/C1=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C(/C)C(=O)C2=c3c(O)cc(c(O)c3C(O)C(C)C2=O)=NC1=O
SELFIES: [C][/C][=C][/C][=C][/C@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][/C][=C][Branch1][C][/C][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][C][Branch2][Ring1][Ring2][C][Branch1][C][O][=C][Ring1][Branch2][C][Branch1][C][O][C][Branch1][C][C][C][Ring1][=C][=O][=N][C][Ring2][Ring2][N][=O]
InChI: InChI=1S/C35H47NO10/c1-14-10-9-11-15(2)35(46)36-22-13-23(37)24-25(32(43)21(8)33(44)26(24)34(22)45)29(40)17(4)12-16(3)28(39)19(6)31(42)20(7)30(41)18(5)27(14)38/h9-14,16,18-21,27-28,30-31,33,37-39,41-42,44-45H,1-8H3/b10-9+,15-11-,17-12-,36-22?/t14-,16-,18+,19+,20+,21?,27-,28-,30+,31+,33?/m0/s1
Topological polar surface area: 205.0
XLogP: 2.1
The molecule is ergotamine in which a single bond replaces the double bond between positions 9 and 10. A semisynthetic ergot alkaloid with weaker oxytocic and vasoconstrictor properties than ergotamine, it is used (as the methanesulfonic or tartaric acid salts) for the treatment of migraine and orthostatic hypotension. It has a role as a serotonergic agonist, a non-narcotic analgesic, a vasoconstrictor agent, a dopamine agonist and a sympatholytic agent. It is an ergot alkaloid and a semisynthetic derivative.
IUPAC name: (6aR,9R,10aR)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
SMILES: CN1C[C@H](C(O)=N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
SELFIES: [C][N][C][C@H1][Branch2][Ring2][#C][C][Branch1][C][O][=N][C@][Branch1][C][C][O][C@@][Branch1][C][O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][C][C][Ring2][Ring1][=Branch1][=O][C][C@@H1][C][=C][C][=C][C][NH1][C][=C][Branch1][=Branch1][C][Ring1][=Branch2][=Ring1][Branch1][C][C@H1][Ring1][N][Ring2][Ring2][#Branch2]
InChI: InChI=1S/C33H37N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39)/t21-,23-,25-,26+,27+,32-,33+/m1/s1
Topological polar surface area: 118.0
XLogP: 2.4
The molecule is a member of the class of amidoximes obtained by formal condensation of the carbonyl group of benzamide with hydroxylamine. It has a role as a genotoxin, a bacterial metabolite and a mammalian metabolite. It derives from a benzamide.
IUPAC name: N'-hydroxybenzenecarboximidamide
SMILES: N=C(NO)c1ccccc1
SELFIES: [N][=C][Branch1][Ring1][N][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C7H8N2O/c8-7(9-10)6-4-2-1-3-5-6/h1-5,10H,(H2,8,9)
Topological polar surface area: 58.6
XLogP: 1.1
The molecule is the N-(3-aminopropyl) derivative of 4-aminobutanal. It is a primary aliphatic amine, a secondary aliphatic amine and an alpha-CH2-containing aldehyde. It is a conjugate base of a N-(3-ammoniopropyl)-4-ammoniobutanal.
IUPAC name: 4-(3-aminopropylamino)butanal
SMILES: NCCCNCCCC=O
SELFIES: [N][C][C][C][N][C][C][C][C][=O]
InChI: InChI=1S/C7H16N2O/c8-4-3-6-9-5-1-2-7-10/h7,9H,1-6,8H2
Topological polar surface area: 55.1
XLogP: -1.0
The molecule is the acetate ester of 2-methylbutan-1-ol. It has a role as a metabolite and a Saccharomyces cerevisiae metabolite. It derives from a 2-methylbutan-1-ol.
IUPAC name: 2-methylbutyl acetate
SMILES: CCC(C)COC(C)=O
SELFIES: [C][C][C][Branch1][C][C][C][O][C][Branch1][C][C][=O]
InChI: InChI=1S/C7H14O2/c1-4-6(2)5-9-7(3)8/h6H,4-5H2,1-3H3
Topological polar surface area: 26.3
XLogP: 2.1
The molecule is an N-acyl-L-alpha-amino acid anion resulting from deprotonation of the carboxy group of N-acetyl-L-2-aminoadipic semialdehyde; major species at pH 7.3. It is a conjugate base of a N-acetyl-L-2-aminoadipic acid semialdehyde.
IUPAC name: (2S)-2-acetamido-6-oxohexanoate
SMILES: CC([O-])=N[C@@H](CCCC=O)C(=O)O
SELFIES: [C][C][Branch1][C][O-1][=N][C@@H1][Branch1][=Branch1][C][C][C][C][=O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H13NO4/c1-6(11)9-7(8(12)13)4-2-3-5-10/h5,7H,2-4H2,1H3,(H,9,11)(H,12,13)/p-1/t7-/m0/s1
Topological polar surface area: 86.3
XLogP: -0.3
The molecule is a very long-chain primary fatty alcohol that is pentacosane in which a hydrogen attached to one of the terminal carbons is replaced by a hydroxy group. It has been identified in the roots of Rhodiola imbricata. It has a role as a plant metabolite. It derives from a hydride of a pentacosane.
IUPAC name: pentacosan-1-ol
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCO
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][O]
InChI: InChI=1S/C25H52O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26/h26H,2-25H2,1H3
Topological polar surface area: 20.2
XLogP: 12.2