introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an oxopurine that is 7,9-dihydro-1H-purine-2,6,8(3H)-trionesubstituted by methyl groups at N-1 and N-3. It has a role as a metabolite. It derives from a 7,9-dihydro-1H-purine-2,6,8(3H)-trione. It is a conjugate acid of a 1,3-dimethylurate anion.
IUPAC name: 1,3-dimethyl-7,9-dihydropurine-2,6,8-trione
SMILES: Cn1c(=O)c2nc(O)[nH]c2n(C)c1=O
SELFIES: [C][N][C][=Branch1][C][=O][C][N][=C][Branch1][C][O][NH1][C][=Ring1][=Branch1][N][Branch1][C][C][C][Ring1][N][=O]
InChI: InChI=1S/C7H8N4O3/c1-10-4-3(8-6(13)9-4)5(12)11(2)7(10)14/h1-2H3,(H2,8,9,13)
Topological polar surface area: 81.8
XLogP: -0.5
The molecule is a monocarboxylic acid amide that is the 2-(diethylamino)ethyl amide of 2-butoxyquinoline-4-carboxylic acid. One of the most potent and toxic of the long-acting local anesthetics, its parenteral use was restricted to spinal anesthesia. It is now generally only used (usually as the hydrochloride) in creams and ointments and in suppositories for temporary relief of pain and itching associated with skin and anorectal conditions. It has a role as a topical anaesthetic. It is a monocarboxylic acid amide, a tertiary amino compound and an aromatic ether.
IUPAC name: 2-butoxy-N-[2-(diethylamino)ethyl]quinoline-4-carboxamide
SMILES: CCCCOc1cc(C(O)=NCCN(CC)CC)c2ccccc2n1
SELFIES: [C][C][C][C][O][C][=C][C][Branch1][#C][C][Branch1][C][O][=N][C][C][N][Branch1][Ring1][C][C][C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring2][Ring1][Ring2]
InChI: InChI=1S/C20H29N3O2/c1-4-7-14-25-19-15-17(16-10-8-9-11-18(16)22-19)20(24)21-12-13-23(5-2)6-3/h8-11,15H,4-7,12-14H2,1-3H3,(H,21,24)
Topological polar surface area: 54.5
XLogP: 4.4
The molecule is a member of the class of calcium oxides of calcium and oxygen in a 1:1 ratio. It has a role as a fertilizer.
IUPAC name: oxocalcium
SMILES: [Ca].[O]
SELFIES: [Ca].[OH0]
InChI: InChI=1S/Ca.O
Topological polar surface area: 17.1
The molecule is an amino trisacharide that is beta-D-galacopyranose in which the hydroxy groups at positions 3 and 4 have each been converted into the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranosyl derivative. It is an amino trisaccharide, a member of acetamides and a glucosamine oligosaccharide. It derives from a beta-D-GlcpNAc-(1->4)-beta-D-Galp and a beta-D-GlcpNAc-(1->3)-beta-D-Galp.
IUPAC name: N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)O)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Ring2][=N][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][O][C@H1][Branch1][Ring1][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][N][=C][Branch1][C][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][Ring1][O]
InChI: InChI=1S/C22H38N2O16/c1-6(28)23-11-15(32)13(30)8(3-25)37-21(11)39-18-10(5-27)36-20(35)17(34)19(18)40-22-12(24-7(2)29)16(33)14(31)9(4-26)38-22/h8-22,25-27,30-35H,3-5H2,1-2H3,(H,23,28)(H,24,29)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18+,19-,20-,21+,22+/m1/s1
Topological polar surface area: 286.0
XLogP: -6.3
The molecule is a chlorobenzoic acid that is benzoic acid in which the ring hydrogens at positions 2 and 5 are substituted by chloro groups. It is a chlorobenzoic acid and a dichlorobenzene.
IUPAC name: 2,5-dichlorobenzoic acid
SMILES: O=C(O)c1cc(Cl)ccc1Cl
SELFIES: [O][=C][Branch1][C][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl]
InChI: InChI=1S/C7H4Cl2O2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H,10,11)
Topological polar surface area: 37.3
XLogP: 2.8
The molecule is an organic chloride salt having iodonitrotetrazolium as the counterion. It has a role as a histological dye. It contains an iodonitrotetrazolium.
IUPAC name: 2-(4-iodophenyl)-3-(4-nitrophenyl)-5-phenyltetrazol-3-ium;chloride
SMILES: O=[N+]([O-])c1ccc(-[n+]2nc(-c3ccccc3)nn2-c2ccc(I)cc2)cc1.[Cl-]
SELFIES: [O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring1][=N][N+1][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Ring1][O][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch2].[Cl-1]
InChI: InChI=1S/C19H13IN5O2.ClH/c20-15-6-8-16(9-7-15)23-21-19(14-4-2-1-3-5-14)22-24(23)17-10-12-18(13-11-17)25(26)27;/h1-13H;1H/q+1;/p-1
Topological polar surface area: 80.4
The molecule is an organic heterotetracyclic compound resulting from the formal dimerisation of gallic acid by oxidative aromatic coupling with intramolecular lactonisation of both carboxylic acid groups of the resulting biaryl. It is found in many fruits and vegetables, including raspberries, strawberries, cranberries, and pomegranates. It has a role as an antioxidant, a food additive, a plant metabolite, an EC 5.99.1.2 (DNA topoisomerase) inhibitor, an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, an EC 1.14.18.1 (tyrosinase) inhibitor, an EC 2.3.1.5 (arylamine N-acetyltransferase) inhibitor, an EC 2.4.1.1 (glycogen phosphorylase) inhibitor, an EC 2.5.1.18 (glutathione transferase) inhibitor, an EC 2.7.1.127 (inositol-trisphosphate 3-kinase) inhibitor, an EC 2.7.1.151 (inositol-polyphosphate multikinase) inhibitor, an EC 2.7.4.6 (nucleoside-diphosphate kinase) inhibitor, a skin lightening agent, a fungal metabolite and an EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor. It is an organic heterotetracyclic compound, a cyclic ketone, a lactone, a member of catechols and a polyphenol. It derives from a gallic acid.
IUPAC name: 6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
SMILES: O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23
SELFIES: [O][=C][O][C][=C][Branch1][C][O][C][Branch1][C][O][=C][C][C][=Branch1][C][=O][O][C][=C][Branch1][C][O][C][Branch1][C][O][=C][C][Ring2][Ring1][Ring1][=C][Ring1][Branch2][C][Ring2][Ring1][Ring1][=Ring1][=N]
InChI: InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H
Topological polar surface area: 134.0
XLogP: 1.1
The molecule is a lysophosphatidylcholine 22:5 in which the acyl group at position 1 is (4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl and the hydroxy group at position 2 is unsubstituted. It is a lysophosphatidylcholine (22:5/0:0) and a 1-O-acyl-sn-glycero-3-phosphocholine. It derives from a (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid.
IUPAC name: [(2R)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@@H](O)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][C@@H1][Branch1][C][O][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/C30H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30(33)36-27-29(32)28-38-39(34,35)37-26-25-31(2,3)4/h9-10,12-13,15-16,18-19,21-22,29,32H,5-8,11,14,17,20,23-28H2,1-4H3/b10-9-,13-12-,16-15-,19-18-,22-21-/t29-/m1/s1
Topological polar surface area: 105.0
XLogP: 5.3
The molecule is an organic heterotetracyclic compound obtained by intramolecular formation of a C-C bond between positions 8 and 5' of dAMP. It has a role as a Mycoplasma genitalium metabolite. It is a N-glycosyl compound, a bridged compound, an aromatic amine, an organic heterotetracyclic compound, a phosphate monoester and a secondary alcohol. It derives from a 2'-deoxyadenosine 5'-monophosphate.
IUPAC name: [(1R,11R,12S,13S)-7-amino-13-hydroxy-15-oxa-2,4,6,9-tetrazatetracyclo[10.2.1.02,10.03,8]pentadeca-3,5,7,9-tetraen-11-yl] dihydrogen phosphate
SMILES: Nc1ncnc2c1nc1n2[C@H]2C[C@H](O)[C@H](O2)[C@@H]1OP(=O)(O)O
SELFIES: [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@H1][C][C@H1][Branch1][C][O][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C@@H1][Ring1][=Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15-4-1-3(16)6(20-4)7(10(15)14-5)21-22(17,18)19/h2-4,6-7,16H,1H2,(H2,11,12,13)(H2,17,18,19)/t3-,4+,6-,7-/m0/s1
Topological polar surface area: 166.0
XLogP: -2.9
The molecule is a 18-hydroxy steroid that is corticosterone substituted by a hydroxy group at position 18. It has a role as a human metabolite and a mouse metabolite. It is a 18-hydroxy steroid, an 11beta-hydroxy steroid, a 20-oxo steroid, a 21-hydroxy steroid, a 3-oxo steroid and a primary alpha-hydroxy ketone. It derives from a corticosterone.
IUPAC name: (8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-13-(hydroxymethyl)-10-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(CO)[C@@H](C(=O)CO)CC[C@@H]12
SELFIES: [C][C@][C][C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C@@H1][Branch1][C][O][C][C@][Branch1][Ring1][C][O][C@@H1][Branch1][#Branch1][C][=Branch1][C][=O][C][O][C][C][C@@H1][Ring1][S][Ring1][O]
InChI: InChI=1S/C21H30O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,14-17,19,22-23,25H,2-7,9-11H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1
Topological polar surface area: 94.8
XLogP: 0.7
The molecule is an epoxy(hydroxy)icosatrienoic acid that is (8Z,11Z,14Z)-icosatrienoic acid having the epoxide group across positions 5-6 and the hydroxy substituent located at position 20. It is an epoxy(hydroxy)icosatrienoic acid and an omega-hydroxy fatty acid. It derives from an arachidonic acid. It is a conjugate acid of a 5,6-epoxy-20-hydroxy-(8Z,11Z,14Z)-icosatrienoate.
IUPAC name: 4-[3-[(2Z,5Z,8Z)-14-hydroxytetradeca-2,5,8-trienyl]oxiran-2-yl]butanoic acid
SMILES: O=C(O)CCCC1OC1C/C=C\C/C=C\C/C=C\CCCCCO
SELFIES: [O][=C][Branch1][C][O][C][C][C][C][O][C][Ring1][Ring1][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][C][O]
InChI: InChI=1S/C20H32O4/c21-17-12-10-8-6-4-2-1-3-5-7-9-11-14-18-19(24-18)15-13-16-20(22)23/h2-5,9,11,18-19,21H,1,6-8,10,12-17H2,(H,22,23)/b4-2-,5-3-,11-9-
Topological polar surface area: 70.1
XLogP: 3.9
The molecule is a steroid glucosiduronic acid having etiocholanolone as the steroid component. It has a role as a human blood serum metabolite, a human urinary metabolite, a human xenobiotic metabolite and a marine xenobiotic metabolite. It is a steroid glucosiduronic acid and a 17-oxo steroid. It is a conjugate acid of an etiocholanolone 3-glucuronide(1-).
IUPAC name: (2S,3S,4S,5R,6R)-6-[[(3S,5R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: C[C@]12CC[C@H](O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
SELFIES: [C][C@][C][C][C@H1][Branch2][Ring1][Branch2][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][C][C@H1][Ring2][Ring1][Ring1][C][C][C@@H1][C@@H1][Ring2][Ring1][#Branch1][C][C][C@][Branch1][C][C][C][=Branch1][C][=O][C][C][C@@H1][Ring1][O][Ring1][#Branch1]
InChI: InChI=1S/C25H38O8/c1-24-9-7-13(32-23-20(29)18(27)19(28)21(33-23)22(30)31)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h12-16,18-21,23,27-29H,3-11H2,1-2H3,(H,30,31)/t12-,13+,14+,15+,16+,18+,19+,20-,21+,23-,24+,25+/m1/s1
Topological polar surface area: 134.0
XLogP: 2.3
The molecule is a pentacyclic triterpenoid saponin isolated from the aerial parts of Dianthus versicolor. It has been shown to exhibit cytotoxic activity against a panel of cancer cell lines. It has a role as an antineoplastic agent and a plant metabolite. It is a pentacyclic triterpenoid, a carboxylic ester, a hydroxy monocarboxylic acid and a triterpenoid saponin. It derives from a 3-hydroxy-3-methylglutaric acid and a 16alpha-hydroxygypsogenic acid. It derives from a hydride of an oleanane.
IUPAC name: (3S)-5-[[(2R,3S,4S,5R,6R)-6-[[(2R,3S,4S,5R,6S)-6-[(4aR,5R,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
SMILES: CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](COC(=O)C[C@@](C)(O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H]5CC[C@]43C)[C@@H]2C1
SELFIES: [C][C][Branch1][C][C][C][C][C@][Branch2][#Branch1][Branch1][C][=Branch1][C][=O][O][C@@H1][O][C@H1][Branch2][Branch1][=N][C][O][C@@H1][O][C@H1][Branch2][Ring1][Branch1][C][O][C][=Branch1][C][=O][C][C@@][Branch1][C][C][Branch1][C][O][C][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring2][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][Ring2][#Branch2][O][C@H1][Branch1][C][O][C][C@][Branch1][C][C][C][=Branch2][Branch1][O][=C][C][C@@H1][C@@][Branch1][C][C][C][C][C@H1][Branch1][C][O][C@@][Branch1][C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=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][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][S][C][C@@H1][Ring2][#Branch1][Ring2][C][Ring2][#Branch1][=Branch2]
InChI: InChI=1S/C60H94O30/c1-54(2)14-15-60(25(16-54)24-8-9-30-56(4)12-11-32(63)59(7,31(56)10-13-57(30,5)58(24,6)17-33(60)64)52(79)89-49-45(77)41(73)37(69)27(21-62)85-49)53(80)90-50-46(78)42(74)38(70)29(86-50)23-83-51-47(88-48-44(76)40(72)36(68)26(20-61)84-48)43(75)39(71)28(87-51)22-82-35(67)19-55(3,81)18-34(65)66/h8,25-33,36-51,61-64,68-78,81H,9-23H2,1-7H3,(H,65,66)/t25-,26+,27+,28+,29+,30+,31+,32-,33+,36+,37+,38+,39+,40-,41-,42-,43-,44+,45+,46+,47+,48-,49-,50-,51+,55-,56+,57+,58+,59-,60+/m0/s1
Topological polar surface area: 495.0
XLogP: -2.2
The molecule is a steroidal acyl-CoA(4-) oxoanion obtained by deprotonation of the phosphate and diphosphate OH groups of 12alpha-hydroxy-3-oxochola-4,6-dien-24-oyl-CoA; major species at pH 7.3. It is a conjugate base of a 12alpha-hydroxy-3-oxochola-4,6-dien-24-oyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-[(4R)-4-[(8R,9S,10R,12S,13R,14S,17R)-12-hydroxy-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
SELFIES: [C][C@H1][Branch2][#Branch1][=Branch2][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][C@H1][C][C][C@H1][C@@H1][C][=C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][Ring2][Ring1][P][C]
InChI: InChI=1S/C45H68N7O19P3S/c1-24(28-9-10-29-27-8-7-25-18-26(53)12-14-44(25,4)30(27)19-32(54)45(28,29)5)6-11-34(56)75-17-16-47-33(55)13-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h7-8,18,22-24,27-32,36-38,42,54,57-58H,6,9-17,19-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-4/t24-,27+,28-,29+,30+,31-,32+,36-,37-,38+,42-,44+,45-/m1/s1
Topological polar surface area: 438.0
XLogP: -1.9
The molecule is a C-glycosyl compound that is 1,8-dihydroxy-3-methylanthracen-9(10H)-one substituted by a 1-O-acetyl-3-O-senecioyl-alpha-L-lyxopyranosyl moiety at position 10 via a C-glycosidic linkage (the 10S stereoisomer). It is isolated from the leaves of Alvaradoa haitiensis and exhibits cytotoxicity against human oral epidermoid carcinoma. It has a role as a metabolite and an antineoplastic agent. It is a member of anthracenes, a C-glycosyl compound, an acetate ester and a polyphenol. It derives from a 3-methylbut-2-enoic acid.
IUPAC name: [(2S,3R,4R,5S,6S)-2-acetyloxy-6-[(9S)-4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl]-3,5-dihydroxyoxan-4-yl] 3-methylbut-2-enoate
SMILES: CC(=O)O[C@@H]1O[C@@H]([C@H]2c3cccc(O)c3C(=O)c3c(O)cc(C)cc32)[C@H](O)[C@@H](OC(=O)C=C(C)C)[C@H]1O
SELFIES: [C][C][=Branch1][C][=O][O][C@@H1][O][C@@H1][Branch2][Ring2][C][C@H1][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][Ring2][Ring1][C][C@H1][Branch1][C][O][C@@H1][Branch1][N][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][C@H1][Ring2][Ring1][S][O]
InChI: InChI=1S/C27H28O10/c1-11(2)8-18(31)36-26-23(33)25(37-27(24(26)34)35-13(4)28)19-14-6-5-7-16(29)20(14)22(32)21-15(19)9-12(3)10-17(21)30/h5-10,19,23-27,29-30,33-34H,1-4H3/t19-,23-,24+,25-,26+,27+/m0/s1
Topological polar surface area: 160.0
XLogP: 3.3
The molecule is an anthocyanidin cation that is flavylium bearing four hydroxy substituents at positions 3, 4', 5 and 7 as well as a methoxy substituent at position 3'. It has a role as an antineoplastic agent, an antioxidant, an apoptosis inducer and a metabolite. It is a conjugate acid of a peonidin(1-).
IUPAC name: 2-(4-hydroxy-3-methoxyphenyl)chromenylium-3,5,7-triol
SMILES: COc1cc(-c2[o+]c3cc(O)cc(O)c3cc2O)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][Ring1][=Branch1][C][=O+1][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=C][Ring1][N][O][=C][C][=C][Ring2][Ring1][Ring1][O]
InChI: InChI=1S/C16H12O6/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16/h2-7H,1H3,(H3-,17,18,19,20)/p+1
Topological polar surface area: 91.2
The molecule is the stable isotope of vanadium with relative atomic mass 50.943964, 99.8 atom percent natural abundance and nuclear spin 7/2.
IUPAC name: vanadium-51
SMILES: [V]
SELFIES: [V]
InChI: InChI=1S/V/i1+0
Topological polar surface area: 0.0
The molecule is a member of the class of alkylamines that is propane substituted by an amino group at C-1. It is a conjugate base of a propan-1-aminium.
IUPAC name: propan-1-amine
SMILES: CCCN
SELFIES: [C][C][C][N]
InChI: InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3
Topological polar surface area: 26.0
XLogP: 0.5
The molecule is a pyridine alkaloid that is 2,2'-bipyridine-6-carboxamide substituted by methoxy groups at position 4 and carbamoyl nitrogen respectively. Isolated from the marine-derived actinomycete Actinoalloteichus cyanogriseus, it exhibits antineoplastic activity. It has a role as an antineoplastic agent, a bacterial metabolite and a marine metabolite. It is an aromatic ether, a pyridinecarboxamide, a member of bipyridines and a pyridine alkaloid. It derives from a hydride of a 2,2'-bipyridine.
IUPAC name: N,4-dimethoxy-6-pyridin-2-ylpyridine-2-carboxamide
SMILES: CON=C(O)c1cc(OC)cc(-c2ccccn2)n1
SELFIES: [C][O][N][=C][Branch1][C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][Ring1][=C]
InChI: InChI=1S/C13H13N3O3/c1-18-9-7-11(10-5-3-4-6-14-10)15-12(8-9)13(17)16-19-2/h3-8H,1-2H3,(H,16,17)
Topological polar surface area: 73.3
XLogP: 1.1
The molecule is a member of the class of benzamides that is N,N-dimethylbenzamide substituted by a formylamino group at position 4 and a [(4,6-dimethoxypyrimidin-2-yl)carbamoyl]sulfamoyl group at position 2. It has a role as a xenobiotic, an environmental contaminant and a herbicide. It is a sulfonamide, a member of pyrimidines, an aromatic ether, a member of ureas and a member of benzamides.
IUPAC name: 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-formamido-N,N-dimethylbenzamide
SMILES: COc1cc(OC)nc(N=C(O)NS(=O)(=O)c2cc(N=CO)ccc2C(=O)N(C)C)n1
SELFIES: [C][O][C][=C][C][Branch1][Ring1][O][C][=N][C][Branch2][Ring2][Ring2][N][=C][Branch1][C][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][Ring2][N][=C][O][=C][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=N][Ring2][Ring1][=N]
InChI: InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26)
Topological polar surface area: 177.0
XLogP: 0.5
The molecule is a pyrimidine 2'-deoxyribonucleoside having 5,6-dihydroxyuracil as the nucleobase. It has a role as a Mycoplasma genitalium metabolite. It derives from a 2'-deoxyuridine.
IUPAC name: 5,6-dihydroxy-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILES: O=c1nc(O)c(O)c(O)n1[C@H]1C[C@H](O)[C@@H](CO)O1
SELFIES: [O][=C][N][=C][Branch1][C][O][C][Branch1][C][O][=C][Branch1][C][O][N][Ring1][=Branch2][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][Ring1][Branch2]
InChI: InChI=1S/C9H12N2O7/c12-2-4-3(13)1-5(18-4)11-8(16)6(14)7(15)10-9(11)17/h3-5,12-14,16H,1-2H2,(H,10,15,17)/t3-,4+,5+/m0/s1
Topological polar surface area: 140.0
XLogP: -1.6
The molecule is a member of the class of ferrichromes that is an iron(III) chelate of a homodetic cyclic peptide made up of a tripeptide of glycine and a tripeptide of N(4)-acetyl-N(4)-hydroxy-L-ornithine. It has a role as an Escherichia coli metabolite.
IUPAC name: 1-[3-[(2S,5S,8S)-5,8-bis[3-[hydroxy(1-oxoniumylideneethyl)amino]propyl]-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl-hydroxyamino]ethylideneoxidanium;iron
SMILES: CC(=O)N(O)CCC[C@@H]1N=C(O)C[NH+]=C(O)C[NH+]=C(O)C[NH+]=C(O)[C@H](CCCN(O)C(C)=O)N=C(O)[C@H](CCCN(O)C(C)=O)N=C1O.[Fe]
SELFIES: [C][C][=Branch1][C][=O][N][Branch1][C][O][C][C][C][C@@H1][N][=C][Branch1][C][O][C][NH1+1][=C][Branch1][C][O][C][NH1+1][=C][Branch1][C][O][C][NH1+1][=C][Branch1][C][O][C@H1][Branch1][=N][C][C][C][N][Branch1][C][O][C][Branch1][C][C][=O][N][=C][Branch1][C][O][C@H1][Branch1][=N][C][C][C][N][Branch1][C][O][C][Branch1][C][C][=O][N][=C][Ring2][Ring2][#Branch1][O].[Fe]
InChI: InChI=1S/C27H45N9O12.Fe/c1-16(37)34(46)10-4-7-19-25(43)30-14-23(41)28-13-22(40)29-15-24(42)31-20(8-5-11-35(47)17(2)38)26(44)33-21(27(45)32-19)9-6-12-36(48)18(3)39;/h19-21,46-48H,4-15H2,1-3H3,(H,28,41)(H,29,40)(H,30,43)(H,31,42)(H,32,45)(H,33,44);/p+3/t19-,20-,21-;/m0./s1
Topological polar surface area: 248.0
The molecule is dizwitterionic form of L-cystathionine arising from transfer of two protons from the carboxy to the amino groups; major species at pH 7.3. It is a tautomer of a L-cystathionine.
IUPAC name: (2S)-2-azaniumyl-4-[(2R)-2-azaniumyl-2-carboxylatoethyl]sulfanylbutanoate
SMILES: N[C@@H](CCSC[C@H](N)C(=O)O)C(=O)O
SELFIES: [N][C@@H1][Branch1][=C][C][C][S][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H14N2O4S/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: 161.0
XLogP: -4.7
The molecule is a chlorophenylethylene that is chloroethene in which the methylene hydrogens are replaced by 4-chlorophenyl groups. It has a role as an environmental contaminant. It is a member of monochlorobenzenes and a chlorophenylethylene.
IUPAC name: 1-chloro-4-[2-chloro-1-(4-chlorophenyl)ethenyl]benzene
SMILES: ClC=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
SELFIES: [Cl][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C14H9Cl3/c15-9-14(10-1-5-12(16)6-2-10)11-3-7-13(17)8-4-11/h1-9H
Topological polar surface area: 0.0
XLogP: 6.1