introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 2-amino-1,3-thiazol-4-ylacetic acid with the anilino group of (1R)-2-{[2-(4-aminophenyl)ethyl]amino}-1-phenylethanol. Used for the treatment of overactive bladder syndrome. It has a role as a beta-adrenergic agonist. It is a member of 1,3-thiazoles, an aromatic amide, a member of ethanolamines and a monocarboxylic acid amide.
IUPAC name: 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetamide
SMILES: N=c1[nH]c(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1
SELFIES: [N][=C][NH1][C][Branch2][Ring2][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][C][C][N][C][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C][=C][S][Ring2][Ring1][O]
InChI: InChI=1S/C21H24N4O2S/c22-21-25-18(14-28-21)12-20(27)24-17-8-6-15(7-9-17)10-11-23-13-19(26)16-4-2-1-3-5-16/h1-9,14,19,23,26H,10-13H2,(H2,22,25)(H,24,27)/t19-/m0/s1
Topological polar surface area: 129.0
XLogP: 2.1
The molecule is a branched amino tetrasaccharide consisting of N-acetyl-beta-glucosamine at the reducing end with an alpha-fucosyl-(1->2)-alpha-fucosyl group attached at the 3-position and an N-acetyl-beta-glucosaminyl residue attached at the 4-position. It has a role as an epitope.
IUPAC name: N-[(2S,3R,4R,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4-[(2S,3S,4R,5S,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-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]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2N=C(C)O)[C@@H](CO)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch2][Ring2][=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][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][C@H1][Branch2][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][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring2][Ring2][N][O]
InChI: InChI=1S/C28H48N2O19/c1-7-15(35)19(39)21(41)27(43-7)49-24-20(40)16(36)8(2)44-28(24)48-23-14(30-10(4)34)25(42)45-12(6-32)22(23)47-26-13(29-9(3)33)18(38)17(37)11(5-31)46-26/h7-8,11-28,31-32,35-42H,5-6H2,1-4H3,(H,29,33)(H,30,34)/t7-,8-,11+,12+,13+,14+,15+,16+,17-,18+,19+,20+,21-,22+,23+,24-,25+,26-,27-,28-/m0/s1
Topological polar surface area: 325.0
XLogP: -6.9
The molecule is an ionic phospholipid obtained by deprotonation of the phosphate OH groups of 1-archaetidyl-1D-myo-inositol 3-phosphate. It is a conjugate base of a 1-archaetidyl-1D-myo-inositol 3-phosphate.
IUPAC name: [(1R,2R,3S,4R,5S,6S)-3-[[(2S)-2,3-bis[(3R,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]-oxidophosphoryl]oxy-2,4,5,6-tetrahydroxycyclohexyl] phosphate
SMILES: CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP(=O)([O-])O[C@@H]1[C@H](O)[C@H](OP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@H]1O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
SELFIES: [C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C][C][O][C][C@@H1][Branch2][Ring2][Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C@@H1][C@H1][Branch1][C][O][C@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][=C][O][O][C][C][C@H1][Branch1][C][C][C][C][C][C@H1][Branch1][C][C][C][C][C][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C49H100O14P2/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-59-33-43(60-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4)34-61-65(57,58)63-49-46(52)44(50)45(51)48(47(49)53)62-64(54,55)56/h35-53H,11-34H2,1-10H3,(H,57,58)(H2,54,55,56)/p-3/t37-,38-,39-,40-,41-,42-,43+,44+,45+,46-,47-,48-,49+/m1/s1
Topological polar surface area: 230.0
XLogP: 12.1
The molecule is a member of phenols. It has a role as an EC 1.4.3.4 (monoamine oxidase) inhibitor. It derives from a benzonitrile.
IUPAC name: 4-hydroxybenzonitrile
SMILES: N#Cc1ccc(O)cc1
SELFIES: [N][#C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C7H5NO/c8-5-6-1-3-7(9)4-2-6/h1-4,9H
Topological polar surface area: 44.0
XLogP: 1.6
The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate and 5-hydroxy groups as well as protonation of the tertiary amino group of 21-phosphorifampicin. It is the major species at pH 7.3 (according to Marvin v 6.2.0.). It derives from a rifampicin zwitterion. It is a conjugate base of a 21-phosphorifampicin.
IUPAC name: [(7S,9E,11S,12R,13S,14R,15S,16S,17S,18S,19E,21Z)-13-acetyloxy-15,27,29-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]-2-oxido-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-17-yl] phosphate
SMILES: CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c([O-])c4c(O)c(c(/C=N/N5CCN(C)CC5)c([O-])c4c3C2=O)N=C(O)/C(C)=C\C=C\[C@H](C)[C@H](OP(=O)(O)O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
SELFIES: [C][O][C@H1][/C][=C][/O][C@@][Branch1][C][C][O][C][=C][Branch1][C][C][C][Branch1][C][O-1][=C][C][Branch1][C][O][=C][Branch2][Ring1][P][C][Branch1][=C][/C][=N][/N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=C][Branch1][C][O-1][C][Ring1][P][=C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][O][=O][N][=C][Branch1][C][O][/C][Branch1][C][C][=C][\C][=C][\C@H1][Branch1][C][C][C@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Ring2][Branch1][N][C]
InChI: InChI=1S/C43H59N4O15P/c1-21-12-11-13-22(2)42(54)45-33-28(20-44-47-17-15-46(9)16-18-47)36(51)30-31(37(33)52)35(50)26(6)40-32(30)41(53)43(8,61-40)59-19-14-29(58-10)23(3)39(60-27(7)48)25(5)34(49)24(4)38(21)62-63(55,56)57/h11-14,19-21,23-25,29,34,38-39,49-52H,15-18H2,1-10H3,(H,45,54)(H2,55,56,57)/p-2/b12-11+,19-14+,22-13-,44-20+/t21-,23+,24-,25+,29-,34+,38-,39+,43-/m0/s1
Topological polar surface area: 276.0
XLogP: 2.0
The molecule is a sixteen membered polypeptide consisting of Ala, Leu, Trp, Lys, Asn, Met, Leu, Lys, Gly, Ile, Gly, Lys, Leu, Ala, Gly and Lys-NH2 residues joined in sequence. A fragment of the amphibian skin peptide dermaseptin s3 It is a polypeptide and a peptidyl amide.
IUPAC name: (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[2-[[(2S,3S)-1-[[2-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]butanediamide
SMILES: CC[C@H](C)[C@H](N=C(O)CN=C(O)[C@H](CCCCN)N=C(O)[C@H](CC(C)C)N=C(O)[C@H](CCSC)N=C(O)[C@H](CC(=N)O)N=C(O)[C@H](CCCCN)N=C(O)[C@H](Cc1c[nH]c2ccccc12)N=C(O)[C@H](CC(C)C)N=C(O)[C@H](C)N)C(O)=NCC(O)=N[C@@H](CCCCN)C(O)=N[C@@H](CC(C)C)C(O)=N[C@@H](C)C(O)=NCC(O)=N[C@@H](CCCCN)C(=N)O
SELFIES: [C][C][C@H1][Branch1][C][C][C@H1][Branch2][=Branch2][#Branch1][N][=C][Branch1][C][O][C][N][=C][Branch1][C][O][C@H1][Branch1][=Branch1][C][C][C][C][N][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][=C][Branch1][C][O][C@H1][Branch1][Branch1][C][C][S][C][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=N][O][N][=C][Branch1][C][O][C@H1][Branch1][=Branch1][C][C][C][C][N][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][#Branch1][C][C][Branch1][C][C][C][N][=C][Branch1][C][O][C@H1][Branch1][C][C][N][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=N][O]
InChI: InChI=1S/C80H139N23O17S/c1-12-47(8)67(80(120)91-42-65(106)94-55(27-17-21-32-83)72(112)99-58(35-44(2)3)75(115)92-49(10)70(110)89-41-64(105)93-53(68(87)108)25-15-19-30-81)103-66(107)43-90-71(111)54(26-16-20-31-82)95-76(116)60(37-46(6)7)100-74(114)57(29-34-121-11)97-79(119)62(39-63(86)104)102-73(113)56(28-18-22-33-84)96-78(118)61(38-50-40-88-52-24-14-13-23-51(50)52)101-77(117)59(36-45(4)5)98-69(109)48(9)85/h13-14,23-24,40,44-49,53-62,67,88H,12,15-22,25-39,41-43,81-85H2,1-11H3,(H2,86,104)(H2,87,108)(H,89,110)(H,90,111)(H,91,120)(H,92,115)(H,93,105)(H,94,106)(H,95,116)(H,96,118)(H,97,119)(H,98,109)(H,99,112)(H,100,114)(H,101,117)(H,102,113)(H,103,107)/t47-,48-,49-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,67-/m0/s1
Topological polar surface area: 694.0
XLogP: -1.2
The molecule is an oxo dicarboxylic acid consisting of adipic acid having a single oxo group at the 3-position. It has a role as a bacterial xenobiotic metabolite and a human metabolite. It derives from an adipic acid. It is a conjugate acid of a 3-oxoadipate(2-).
IUPAC name: 3-oxohexanedioic acid
SMILES: O=C(O)CCC(=O)CC(=O)O
SELFIES: [O][=C][Branch1][C][O][C][C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H8O5/c7-4(3-6(10)11)1-2-5(8)9/h1-3H2,(H,8,9)(H,10,11)
Topological polar surface area: 91.7
XLogP: -0.9
The molecule is an organophosphate oxoanion that is the trianion of ditrans,polycis-tridecaprenyl diphosphate arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is a conjugate base of a ditrans,polycis-tridecaprenyl diphosphate.
IUPAC name: [oxido-[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,38Z,42E,46E)-3,7,11,15,19,23,27,31,35,39,43,47,51-tridecamethyldopentaconta-2,6,10,14,18,22,26,30,34,38,42,46,50-tridecaenoxy]phosphoryl] 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\CC/C(C)=C\CC/C(C)=C\COP(=O)([O-])OP(=O)([O-])[O-]
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][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-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C65H108O7P2/c1-53(2)27-15-28-54(3)29-16-30-55(4)31-17-32-56(5)33-18-34-57(6)35-19-36-58(7)37-20-38-59(8)39-21-40-60(9)41-22-42-61(10)43-23-44-62(11)45-24-46-63(12)47-25-48-64(13)49-26-50-65(14)51-52-71-74(69,70)72-73(66,67)68/h27,29,31,33,35,37,39,41,43,45,47,49,51H,15-26,28,30,32,34,36,38,40,42,44,46,48,50,52H2,1-14H3,(H,69,70)(H2,66,67,68)/p-3/b54-29+,55-31+,56-33-,57-35-,58-37-,59-39-,60-41-,61-43-,62-45-,63-47-,64-49-,65-51-
Topological polar surface area: 122.0
XLogP: 20.9
The molecule is a toluate that is the conjugate base of o-toluic acid. It has a role as a xenobiotic metabolite. It is a conjugate base of an o-toluic acid.
IUPAC name: 2-methylbenzoate
SMILES: Cc1ccccc1C(=O)[O-]
SELFIES: [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)/p-1
Topological polar surface area: 40.1
XLogP: 3.1
The molecule is a tryptophan derivative that is tryptophan substituted by a hydroxy group at position 5. It has a role as a human metabolite and a neurotransmitter.
IUPAC name: 2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
SMILES: NC(Cc1c[nH]c2ccc(O)cc12)C(=O)O
SELFIES: [N][C][Branch2][Ring1][C][C][C][=C][NH1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)
Topological polar surface area: 99.3
XLogP: -1.2
The molecule is an imidazole that is 1H-imidazole substituted at position 2 by a nitro group. It has a role as an antitubercular agent. It is a C-nitro compound and a member of imidazoles. It derives from a 1H-imidazole.
IUPAC name: 2-nitro-1H-imidazole
SMILES: O=[N+]([O-])c1ncc[nH]1
SELFIES: [O][=N+1][Branch1][C][O-1][C][=N][C][=C][NH1][Ring1][Branch1]
InChI: InChI=1S/C3H3N3O2/c7-6(8)3-4-1-2-5-3/h1-2H,(H,4,5)
Topological polar surface area: 74.5
XLogP: 0.1
The molecule is a beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer in which the ceramide N-acyl group is specified as octadecanoyl. It is a conjugate acid of a beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(d18:1/18:0)(2-).
IUPAC name: (2S,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(E,2S,3R)-3-hydroxy-2-(octadecanoylamino)octadec-4-enoxy]oxan-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxyoxane-2-carboxylic acid
SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3N=C(C)O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](N=C(C)O)[C@H]([C@H](O)[C@@H](CO)O[C@]4(C(=O)O)C[C@H](O)[C@@H](N=C(C)O)[C@H]([C@H](O)[C@H](O)CO)O4)O3)[C@H]2O)[C@H](O)[C@H]1O)N=C(O)CCCCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C@@H1][Branch1][C][O][C@H1][Branch2][N][#Branch2][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][O][Ring2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch2][Ring2][#C][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][N][=C][Branch1][C][C][O][C@H1][Branch2][=Branch1][P][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@H1][Branch2][Branch1][C][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][O][Ring2][Ring1][Ring2][O][Ring2][Ring2][Branch2][C@H1][Ring2][=Branch1][O][O][C@H1][Branch1][C][O][C@H1][Ring2][#Branch1][=Branch1][O][N][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C84H148N4O39/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-58(102)88-48(49(98)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)44-116-78-69(110)67(108)71(56(42-93)119-78)121-80-70(111)76(72(57(43-94)120-80)122-77-61(87-47(5)97)73(64(105)54(40-91)117-77)123-79-68(109)66(107)63(104)53(39-90)118-79)127-84(82(114)115)37-51(100)60(86-46(4)96)75(126-84)65(106)55(41-92)124-83(81(112)113)36-50(99)59(85-45(3)95)74(125-83)62(103)52(101)38-89/h32,34,48-57,59-80,89-94,98-101,103-111H,6-31,33,35-44H2,1-5H3,(H,85,95)(H,86,96)(H,87,97)(H,88,102)(H,112,113)(H,114,115)/b34-32+/t48-,49+,50-,51-,52+,53+,54+,55+,56+,57+,59+,60+,61+,62+,63-,64-,65+,66-,67+,68+,69+,70+,71+,72-,73+,74+,75+,76+,77-,78+,79-,80-,83+,84-/m0/s1
Topological polar surface area: 686.0
XLogP: 1.5
The molecule is a dipeptide zwitterion resulting from the transfer of a proton from the carboxy group to the amino group of beta-alanyl-L-lysine. It is a conjugate base of a beta-alanyl-L-lysinium. It is a tautomer of a beta-alanyl-L-lysine.
IUPAC name: (2S)-6-amino-2-(3-aminopropanoylamino)hexanoate;hydron
SMILES: NCCCC[C@H](N=C(O)CCN)C(=O)O
SELFIES: [N][C][C][C][C][C@H1][Branch1][=Branch2][N][=C][Branch1][C][O][C][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H19N3O3/c10-5-2-1-3-7(9(14)15)12-8(13)4-6-11/h7H,1-6,10-11H2,(H,12,13)(H,14,15)/t7-/m0/s1
Topological polar surface area: 121.0
The molecule is a leukotriene that is leukotriene B4 in which the three methyl hydrogens at position 20 have been replaced by hydroxy groups. It is a leukotriene, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It derives from a leukotriene B4. It is a conjugate acid of a 20,20,20-trihydroxyleukotriene B4(1-).
IUPAC name: (5S,6Z,8E,10E,12R,14Z)-5,12,20,20,20-pentahydroxyicosa-6,8,10,14-tetraenoic acid
SMILES: O=C(O)CCC[C@H](O)/C=C\C=C\C=C\[C@H](O)C/C=C\CCCCC(O)(O)O
SELFIES: [O][=C][Branch1][C][O][C][C][C][C@H1][Branch1][C][O][/C][=C][\C][=C][\C][=C][\C@H1][Branch1][C][O][C][/C][=C][\C][C][C][C][C][Branch1][C][O][Branch1][C][O][O]
InChI: InChI=1S/C20H32O7/c21-17(11-6-2-1-5-9-16-20(25,26)27)12-7-3-4-8-13-18(22)14-10-15-19(23)24/h2-4,6-8,12-13,17-18,21-22,25-27H,1,5,9-11,14-16H2,(H,23,24)/b4-3+,6-2-,12-7+,13-8-/t17-,18-/m1/s1
Topological polar surface area: 138.0
XLogP: 1.3
The molecule is an imidazolidine-2,4-dione that is hydantoin substituted at position 1 by a [(5-nitro-2-furyl)methylene]amino group. An antibiotic that damages bacterial DNA. It has a role as a hepatotoxic agent, an antiinfective agent and an antibacterial drug. It is an organonitrogen heterocyclic antibiotic, an organooxygen heterocyclic antibiotic, a nitrofuran antibiotic and an imidazolidine-2,4-dione. It derives from a semicarbazide.
IUPAC name: 1-[(E)-(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione
SMILES: O=C1N=C(O)CN1/N=C/c1ccc([N+](=O)[O-])o1
SELFIES: [O][=C][N][=C][Branch1][C][O][C][N][Ring1][=Branch1][/N][=C][/C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][O][Ring1][Branch2]
InChI: InChI=1S/C8H6N4O5/c13-6-4-11(8(14)10-6)9-3-5-1-2-7(17-5)12(15)16/h1-3H,4H2,(H,10,13,14)/b9-3+
Topological polar surface area: 121.0
XLogP: -0.5
The molecule is a partially hydrogenated benzophenanthridine carrying an oxo group at C-4, geminal methyl groups at C-2 and a 3-bromo-4-(dimethylamino)phenyl group at C-5. It has a role as an EC 3.5.1.2 (glutaminase) inhibitor.
IUPAC name: 5-[3-bromo-4-(dimethylamino)phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
SMILES: CN(C)c1ccc(C2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc1Br
SELFIES: [C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][Ring2][C][N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][Ring1][=C][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2][C][=C][Ring2][Ring1][O][Br]
InChI: InChI=1S/C27H27BrN2O/c1-27(2)14-19-24-18-8-6-5-7-16(18)9-11-21(24)29-26(25(19)23(31)15-27)17-10-12-22(30(3)4)20(28)13-17/h5-13,26,29H,14-15H2,1-4H3
Topological polar surface area: 32.299
XLogP: 6.2
The molecule is a tripeptide composed of L-pyroglutamyl, L-histidyl and L-prolinamide residues joined in sequence. It has a role as a human metabolite. It is a peptide hormone and a tripeptide.
IUPAC name: (2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
SMILES: N=C(O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)N=C(O)[C@@H]1CCC(O)=N1
SELFIES: [N][=C][Branch1][C][O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][N][=C][Branch1][C][O][C@@H1][C][C][C][Branch1][C][O][=N][Ring1][=Branch1]
InChI: InChI=1S/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)/t10-,11-,12-/m0/s1
Topological polar surface area: 150.0
XLogP: -2.5
The molecule is the cationic form of a C5 cyanine dye having 3,3-dimethyl-1-octadecylindoleinine units at each end. It has a role as a fluorochrome. It is a Cy5 dye and an indolium ion.
IUPAC name: (2E)-2-[(2E,4E)-5-(3,3-dimethyl-1-octadecylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-octadecylindole
SMILES: CCCCCCCCCCCCCCCCCCN1C(=CC=CC=CC2=[N+](CCCCCCCCCCCCCCCCCC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][N][C][=Branch2][Ring2][=N][=C][C][=C][C][=C][C][=N+1][Branch2][Ring1][Ring1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][O][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring2][=N]
InChI: InChI=1S/C61H99N2/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-44-52-62-56-48-42-40-46-54(56)60(3,4)58(62)50-38-37-39-51-59-61(5,6)55-47-41-43-49-57(55)63(59)53-45-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h37-43,46-51H,7-36,44-45,52-53H2,1-6H3/q+1
Topological polar surface area: 6.2
XLogP: 23.9
The molecule is a 21-membered macrocycle isolated from the fermentation broth of Streptomyces sp.AC654. It exhibits antineoplastic activity. It has a role as a metabolite, an antimicrobial agent and an antineoplastic agent. It is a secondary alcohol, a carboxylic ester, an ether, a lactam, a macrocycle, an aryl sulfide and a member of hydroquinones.
IUPAC name: [(6E,8E,10E,16Z)-15,22,24-trihydroxy-5-methoxy-14,16-dimethyl-23-methylsulfanyl-3-oxo-2-azabicyclo[18.3.1]tetracosa-1(24),6,8,10,16,20,22-heptaen-13-yl] 2-(cyclohexanecarbonylamino)propanoate
SMILES: COC1/C=C/C=C/C=C/CC(OC(=O)C(C)N=C(O)C2CCCCC2)C(C)C(O)/C(C)=C\CCc2cc(O)c(SC)c(c2O)N=C(O)C1
SELFIES: [C][O][C][/C][=C][/C][=C][/C][=C][/C][C][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][Branch1][C][C][N][=C][Branch1][C][O][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][C][C][Branch1][C][O][/C][Branch1][C][C][=C][\C][C][C][=C][C][Branch1][C][O][=C][Branch1][Ring1][S][C][C][=Branch1][Branch1][=C][Ring1][=Branch2][O][N][=C][Branch1][C][O][C][Ring2][Ring2][=C]
InChI: InChI=1S/C37H52N2O8S/c1-23-15-14-18-27-21-29(40)35(48-5)32(34(27)43)39-31(41)22-28(46-4)19-12-7-6-8-13-20-30(24(2)33(23)42)47-37(45)25(3)38-36(44)26-16-10-9-11-17-26/h6-8,12-13,15,19,21,24-26,28,30,33,40,42-43H,9-11,14,16-18,20,22H2,1-5H3,(H,38,44)(H,39,41)/b7-6+,13-8+,19-12+,23-15-
Topological polar surface area: 180.0
XLogP: 6.0
The molecule is an organosulfonate oxoanion that is the tetraanionic form of trypan blue. It is a conjugate base of a trypan blue sulfonic acid.
IUPAC name: 5-amino-3-[[4-[4-[(8-amino-1-hydroxy-3,6-disulfonatonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonate
SMILES: Cc1cc(-c2ccc(N=Nc3c(S(=O)(=O)O)cc4cc(S(=O)(=O)[O-])cc(N)c4c3[O-])c(C)c2)ccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc(N)c2c1[O-]
SELFIES: [C][C][=C][C][Branch2][Branch1][=Branch2][C][=C][C][=C][Branch2][Ring2][#Branch2][N][=N][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Branch1][C][N][C][Ring1][O][=C][Ring2][Ring1][Ring1][O-1][C][Branch1][C][C][=C][Ring2][Ring1][=N][=C][C][=C][Ring2][Ring2][Ring1][N][=N][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Branch1][C][N][C][Ring1][O][=C][Ring2][Ring1][Ring1][O-1]
InChI: InChI=1S/C34H28N6O14S4/c1-15-7-17(3-5-25(15)37-39-31-27(57(49,50)51)11-19-9-21(55(43,44)45)13-23(35)29(19)33(31)41)18-4-6-26(16(2)8-18)38-40-32-28(58(52,53)54)12-20-10-22(56(46,47)48)14-24(36)30(20)34(32)42/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/p-4
Topological polar surface area: 404.0
XLogP: 4.0