mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[C@H]1([C@H](O[C@H]([C@@H]1O)N2C=NC3=C2N=C(NC3=O)NC4O[C@H](COP(OP(OC[C@H]5O[C@@H](N6C7=C(C(=NC=N7)N)N=C6)[C@@H]([C@@H]5O)O)(=O)[O-])(=O)[O-])[C@H]([C@H]4O)O)COP(OP(OP([O-])(=O)[O-])(=O)[O-])(=O)[O-])O</smiles> is major species at pH 7.3. Its functional parent is GTP(4-). Its functional parent is ADP-D-ribose(2-). It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>COC(CNC(N)=O)C[203Hg]Cl</smiles> is chlormerodrin containing the radioactive isotope (203)Hg. It was formerly used as a diagnostic aid in determination of renal function. It has the role of radioactive imaging agent.  It is also related to or classified as chlormerodrin . It is also related to or classified as isotopically modified compound.
The molecule <smiles>CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@H](Cc4ccccc4)NC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]5CCCN5C1=O)C(C)C)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N4)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC3=O)[C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2)[C@@H](C)O)[C@@H](C)O</smiles> is Vaby E. It has the role of metabolite. It is also related to or classified as polypeptide .
The molecule <smiles>CCCCCCCCCC(=O)O[C@@H]1[C@@H]([C@H]([C@@H](O[C@H]1O[C@H]2[C@@H](O[C@@H]3[C@@H]([C@@H]2O)OC(=O)CCCCCCCCC[C@@H](O[C@H]4[C@H](O3)[C@H]([C@H]([C@H](O4)C)O)O)CCCCC)C)C)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)OC(=O)[C@@H](C)CC)O)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O</smiles> is a resin glycoside that is the pentasaccharide derivative of jalapinolic acid. Isolated from the aerial parts of Ipomoea pes-caprae, it has been found to exhibit potential inhibitory effect against multidrug resistance in the human breast cancer cell line. It has a role as a metabolite. It is a cinnamate ester, a macrocyclic lactone, a pentasaccharide derivative, a resin glycoside and a decanoate ester. It derives from a (S)-2-methylbutyric acid, an octanoic acid and a jalapinolic acid.
The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](COP([O-])([O-])=O)O1</smiles> is A 2'-deoxyribonucleoside 5'-monophosphate(2-) obtained by deprotonation of the phosphate OH groups of 2'-deoxyguanosine 5'-monophosphate (dGMP). It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as purine 2'-deoxyribonucleoside 5'-phosphate(2-) . It is also related to or classified as 2'-deoxynucleoside 5'-monophosphate(2-) .
The molecule <smiles>CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@H](Cc4ccccc4)NC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]5CCCN5C1=O)C(C)C)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N4)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC3=O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2)[C@@H](C)O)[C@@H](C)O</smiles> is Vaby D. It has the role of metabolite. It is also related to or classified as polypeptide .
The molecule <smiles>CNCC(O)c1ccc(O)cc1</smiles> is A  phenethylamine alkaloid that is 4-(2-aminoethyl)phenol substituted by a hydroxy group at position 1 and a methyl group at the amino nitrogen. It has the role of alpha-adrenergic agonist. It has the role of plant metabolite.  It is also related to or classified as phenols . It is also related to or classified as ethanolamines, phenethylamine alkaloid.
The molecule <smiles>[H][C@@](O)(C([O-])=O)[C@]([H])(O)[C@@]([H])(O)[C@]([H])(O)C([O-])=O</smiles> is an idarate(2-) that is the  conjugate base of D-idarate(1-). It is also related to or classified as idarate(2-).
The molecule <smiles>C1=CC=C(C(=C1)C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O</smiles> is a beta-D-glucosiduronic acid that is the glucuronide conjugate of salicyclic acid. It has a role as a metabolite. It is a beta-D-glucosiduronic acid and a member of benzoic acids. It derives from a salicylic acid.
The molecule <smiles>[C@H]1([C@H](O[C@H](C1)N2C=NC3=C2N=C(NC3=O)NC4O[C@H](COP(OP(OC[C@H]5O[C@@H](N6C7=C(C(=NC=N7)N)N=C6)[C@@H]([C@@H]5O)O)(=O)[O-])(=O)[O-])[C@H]([C@H]4O)O)COP([O-])(=O)[O-])O</smiles> is major species at pH 7.3. Its functional parent is 2'-deoxyguanosine 5'-monophosphate(2-). Its functional parent is ADP-D-ribose(2-). It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]5CCCN5C1=O)C(C)C)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N4)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC3=O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2)[C@@H](C)O</smiles> is Vaby C. It has the role of metabolite. It is also related to or classified as polypeptide .
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is 4,4,4-trifluoro-N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]\\1C[C@@H](OC(=O)C[C@@H](NC(=O)[C@H](N(C(=O)[C@@H](NC(=O)[C@H](C/C(=C1)/C)C)C)C)CC2=C(NC3=C2C=CC(=C3)Br)Br)C4=CC=C(C=C4)O)C</smiles> is a cyclodepsipeptide isolated from Jaspis splendens. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a cyclodepsipeptide, a member of indoles and an organobromine compound.
The molecule <smiles>[C@H]1([C@H](O[C@H]([C@@H]1O)N2C=NC3=C2N=C(NC3=O)NC4O[C@H](COP(OP(OC[C@H]5O[C@@H](N6C7=C(C(=NC=N7)N)N=C6)[C@@H]([C@@H]5O)O)(=O)[O-])(=O)[O-])[C@H]([C@H]4O)O)COP([O-])(=O)[O-])O</smiles> is major species at pH 7.3. Its functional parent is ADP-D-ribose(2-). Its functional parent is guanosine 5'-monophosphate(2-). It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>NCC(O)c1ccc(O)cc1</smiles> is A member of the class of phenylethanolamines that is phenol which is substituted at the para- position by a 2-amino-1-hydroxyethyl group. A biogenic phenylethanolamine which has been found to act as a neurotransmitter, neurohormone or neuromodulator in invertebrates. It has the role of neurotransmitter. It is also related to or classified as phenylethanolamines, tyramines.
The molecule <smiles>CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H]4CSSC[C@H](NC(=O)CNC(=O)[C@@H]5CCCN5C(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N4)NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@H](C)NC3=O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N2)[C@@H](C)O)[C@@H](C)O</smiles> is Vaby B. It has the role of metabolite. It is also related to or classified as polypeptide .
The molecule <smiles>CN1CCC(CC1)COC2=C(C=C3C(=C2)N=CN=C3NC4=C(C=C(C=C4)Br)F)OC</smiles> is a quinazoline that is 7-[(1-methylpiperidin-4-yl)methoxy]quinazoline bearing additional methoxy and 4-bromo-2-fluorophenylamino substituents at positions 6 and 4 respectively. Used for the treatment of symptomatic or progressive medullary thyroid cancer in patients with unresectable locally advanced or metastatic disease. It has a role as a tyrosine kinase inhibitor and an antineoplastic agent. It is an aromatic ether, a secondary amine, a member of quinazolines, a member of piperidines, an organobromine compound and an organofluorine compound.
The molecule <smiles>N1(C=2C(=CC=CC2[N+]([O-])=O)C(C1=O)=O)CC=3SC=4C=CC=CC4C3</smiles> is 1-Benzo[b]thiophen-2-ylmethyl-7-nitro-1H-indole-2,3-dione. It has the role of anticoronaviral agent. It is also related to or classified as indoles.
The molecule <smiles>C1=NC2=C(N1)N=C(NC2=O)NC3O[C@H](COP(OP(OC[C@H]4O[C@@H](N5C6=C(C(=NC=N6)N)N=C5)[C@@H]([C@@H]4O)O)(=O)[O-])(=O)[O-])[C@H]([C@H]3O)O</smiles> is major species at pH 7.3. Its functional parent is guanine. Its functional parent is ADP-D-ribose(2-). It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c1ncn(C1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)c2=N</smiles> is 1-(5-phospho-D-ribosyl)-ATP. It is a conjugate acid of 1-(5-phospho-D-ribosyl)-ATP(6-). It is also related to or classified as 5-phosphoribosyl-ATP.
The molecule <smiles>CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H]4CSSC[C@H](NC(=O)CNC(=O)[C@@H]5CCCN5C(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N4)NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@H](C)NC3=O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N2)[C@@H](C)O</smiles> is Vaby A. It has the role of metabolite. It is also related to or classified as polypeptide .
The molecule <smiles>OC1=C2N=CC=CC2=C(I)C=C1I</smiles> is A monohydroxyquinoline that is quinolin-8-ol in which the hydrogens at positions 5 and 7 are replaced by iodine.  It is considered the drug of choice for treating asymptomatic or moderate forms of amoebiasis. It has the role of antiamoebic agent. It has the role of antibacterial agent. It has the role of antiprotozoal drug. It has the role of antiseptic drug. It is also related to or classified as organoiodine compound . It is also related to or classified as monohydroxyquinoline.
The molecule <smiles>[C@@H]1(C(C[C@]([C@H]([C@@H]1O)O)(O)CO)=O)O</smiles> is A cyclitol that is cyclohexanone which is substituted by hydroxy groups at positions 2, 3, 4, and 5, and by a hydroxymethyl group at position 5 (the 2R,3S,4S,5S stereoisomer). It is also related to or classified as cyclitol . It is also related to or classified as tertiary alcohol . It is also related to or classified as alicyclic ketone.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@H](O[C@H]([C@@H](O)CO)[C@@H](O)[C@@H]1OP(O)(=O)OCCN)O[C@@H]1[C@H](O)[C@@H](O[C@@H]2[C@H](O)C[C@@](O)(O[C@@H]2[C@H](O)CO)C(O)=O)O[C@H]([C@@H](O)CO)[C@H]1O[C@@H]1O[C@H](CO)[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]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O</smiles> is beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->4)-[alpha-D-GlcpNAc-(1->2)-3-PEA-L-alpha-D-Hepp-(1->3)]-L-alpha-D-Hepp-(1->5)-Kdo in which the terminal Kdo residue has alpha anomeric configuration. A branched octasaccharide corresponding to the core oligosaccharide of  N. meningitis L3,7,9 type. It is also related to or classified as beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->4)-[alpha-D-GlcpNAc-(1->2)-3-PEA-L-alpha-D-Hepp-(1->3)]-L-alpha-D-Hepp-(1->5)-Kdo .
The molecule <smiles>C[C@H]1[C@@H](OC2=C(C1=O)C(=C3C(=C2)C(=C(C=C3O)O)C4=C5C=C6C(=C(C(=C(O6)C)C)O)C(=C5C(=CC4=O)O)O)O)C</smiles> is a biaryl that is 2,3-dihydro-4H,4'H-9,9'-bibenzo[g]chromene-4,4'-dione substituted by hydroxy groups at positions 5, 5', 6, 6', 8 and 8' and methyl groups at positions 2, 2', 3 and 3'. It has been isolated from Chaetomium gracile. It has a role as a Chaetomium metabolite. It is a benzochromenone, a biaryl and a member of phenols.
The molecule <smiles>[C@H]1([C@H](O[C@H](C1)N2C=NC3=C2N=C(NC3=O)NC4O[C@H](COP(OP(OC[C@H]5O[C@@H](N6C7=C(C(=NC=N7)N)N=C6)[C@@H]([C@@H]5O)O)(=O)[O-])(=O)[O-])[C@H]([C@H]4O)O)CO)O</smiles> is major species at pH 7.3. Its functional parent is 2'-deoxyguanosine. Its functional parent is ADP-D-ribose(2-). It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>[H][C@]1(C[C@@]2(C)[C@@]([H])(CC[C@@]3(C)[C@@H](C[C@H](OC(C)=O)C(=O)[C@]23[H])C(=O)OC)C(=O)O1)c1ccoc1</smiles> is salvinorin A. It has the role of oneirogen. It has the role of metabolite. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C[C@@H]1O[C@@H](O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O</smiles> is an amino disaccharide consisting of alpha-L-rhamnose having an N-acetyl beta-D-glucosaminyl residue attached at the 3-position. It is also related to or classified as amino disaccharide, glycosylrhamnose derivative.
The molecule <smiles>CCOC1=NN=C(C=C1)NS(=O)(=O)C2=CC=C(C=C2)N</smiles> is a sulfonamide consisting of 6-ethoxypyridazine with a 4-aminobenzenesulfonamido group at the 3-position. Generally licensed for veterinary use only against bacterial infections, such as fowl cholera and salmonella infection. It has a role as an antibacterial agent.
The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> is A purine nucleoside in which guanine is attached to ribofuranose via a beta-N(9)-glycosidic bond. It has the role of fundamental metabolite. Its functional parent is guanine. It is also related to or classified as purines D-ribonucleoside . It is also related to or classified as guanosines.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-D-GlcNAc where the glucosamine at the reducing end has beta-configuration at its anomeric centre; Lewis b. It has the role of epitope. It is also related to or classified as alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-D-GlcNAc .
The molecule <smiles>COc1ccc(cc1O)C(C)=O</smiles> is isoacetovanillone. It has the role of metabolite. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@@H]2O)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@@H]3O)O[C@@H]4[C@@H]([C@H]([C@@H](OC4O)C)O)O)C)O)C)O)OC)O)NC(=O)CC(C)(C)O</smiles> is a linear amino tetrasaccharide comprising the unique bacterial sugar anthrose at the non-reducing end and three L-rhamnopyranose units joined by sequential (1->3)-, (1->3)- and (1->2)-linkages.
The molecule <smiles>[C@H]1([C@H](O[C@H]([C@@H]1O)N2C=NC3=C2N=C(NC3=O)NC4O[C@H](COP(OP(OC[C@H]5O[C@@H](N6C7=C(C(=NC=N7)N)N=C6)[C@@H]([C@@H]5O)O)(=O)[O-])(=O)[O-])[C@H]([C@H]4O)O)CO)O</smiles> is major species at pH 7.3. Its functional parent is guanosine. Its functional parent is ADP-D-ribose(2-). It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>C([C@H](CC1=CC=CC=C1)NC(=O)[C@H]2N(CCC2)C([C@H](CCSC)NC(=O)[C@H]3N(CCC3)C(=O)CNC([C@H](CCCC[NH3+])NC([C@H](CC=4N=CNC4)NC([C@H](CO)NC([C@H](CC(C)C)NC([C@H](CCCNC(N)=[NH2+])NC(=O)[C@H]5N(CCC5)C([C@H](CCCNC(N)=[NH2+])NC([C@H](CCC(=O)N)NC([C@H](CCCNC(N)=[NH2+])NC([C@H](CCCNC(N)=[NH2+])NC([C@H](CC6=CC=CC=C6)NC([C@H](CCCC[NH3+])[NH3+])=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)(=O)[O-]</smiles> is apelin-17(6+). It has the role of human metabolite. It is also related to or classified as peptide cation.
The molecule <smiles>COC(=O)c1c(C)cc(O)cc1O</smiles> is orsellinic acid methyl ester. It has the role of metabolite. It is also related to or classified as hydroxybenzoic acid.
The molecule <smiles>N(C(N)=N)C#N</smiles> is A guanidine in which one of the amino hydrogens of guanidine itself is substituted by a cyano group. It is used in the manufacture of fertilizers, pharmaceuticals, explosives, oil well drilling muds, and dyestuffs. It has the role of nitrification inhibitor. It has the role of fertilizer. It has the role of explosive. It has the role of curing agent. It has the role of flame retardant. It is also related to or classified as nitrile . It is also related to or classified as guanidines.
The molecule <smiles>O=C1OC(CC=2C1=C(O)C=3C4=C(O)C=5C(=O)C6=C(C(O)=CC=C6)C(C5C(=C4[C@H](OC(=O)CC)CC3C2)OC)=O)C</smiles> is Hexaricin E. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)N[C@@H](C)C(=O)[O-]</smiles> is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N-arachidonoyl-L-alanine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N-acyl-L-alpha-amino acid anion and a N-(fatty acyl)-L-alpha-amino acid anion. It derives from an arachidonate. It is a conjugate base of a N-arachidonoyl-L-alanine.
The molecule <smiles>[C@H]1([C@H](O[C@H]([C@@H]1O)N2C=NC3=C2N=C(NC3=O)NC4O[C@H](COP(OP(OC[C@H]5O[C@@H](N6C7=C(C(=NC=N7)N)N=C6)[C@@H]([C@@H]5O)O)(=O)[O-])(=O)[O-])[C@H]([C@H]4O)O)COP(OP([O-])(=O)[O-])(=O)[O-])O</smiles> is major species at pH 7.3. Its functional parent is ADP-D-ribose(2-). Its functional parent is GDP(3-). It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>NC(=O)c1ncn([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c1\N=C\N[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> is A 1-(phosphoribosyl)imidazolecarboxamide that is the 5-(5-phospho-beta-D-ribosylamino)methylidene derivative of 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide. It has the role of metabolite. It has the role of Escherichia coli metabolite. It is a conjugate acid of 1-(5-phospho-beta-D-ribosyl)-5-[(5-phospho-beta-D-ribosylamino)methylideneamino]imidazole-4-carboxamide(4-). It is also related to or classified as 1-(phosphoribosyl)imidazolecarboxamide.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@@H](C)CO)C)CN(C)CC4=CC(=C(C=C4)Cl)Cl</smiles> is 4-chloro-N-[(3R,9S,10R)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O([C@H]1C(O)[C@H](O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)CO)[C@@H]5OC([C@@H](O)[C@H](O)C5OC(=O)C6=CC(O)=C(O)C(O)=C6)CO</smiles> is Quercetin 3-(2'''-galloylglucosyl)-(1->2)-alpha-L-arabinofuranoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>N1([C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP([O-])(=O)[O-])C(=C(C(N)=S)N=C1)N</smiles> is 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-thiocarboxamide(2-). Its functional parent is 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide(2-). It is also related to or classified as thiocarboxamide.
The molecule <smiles>CC[C@H](C)[C@@H](C(=O)[O-])NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC[NH+]=C(N)N)NC(=O)[C@H](CCC[NH+]=C(N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]5CCC(=O)N5</smiles> is a peptide cation obtained from the deprotonation of the carboxy groups of L-alpha-glutamyl and L-isoleucine residues, and protonation of the side chains of L-lysyl and L-arginyl residues of neurotensin (1-12). It is the major species at pH 7.3. It has a role as a human metabolite. It is a conjugate acid of a neurotensin (1-12).
The molecule <smiles>C1=NC(=O)NC(=C1F)N</smiles> is an organofluorine compound that is cytosine that is substituted at position 5 by a fluorine. A prodrug for the antifungal 5-fluorouracil, it is used for the treatment of systemic fungal infections. It has a role as a prodrug. It is an organofluorine compound, a pyrimidone, an aminopyrimidine, a nucleoside analogue and a pyrimidine antifungal drug. It derives from a cytosine.
The molecule <smiles>CC1=CC2=C(C(=C(C=C2)Cl)C(=O)O)N=C1</smiles> is a quinolinemonocarboxylic acid that is quinoline-8-carboxylic acid carrying additional methyl and chloro substituents at positions 3 and 7 respectively. A residual herbicide used to control broad-leaved weeds on a range of crops including cereals, rape and beet. It has a role as a herbicide, an environmental contaminant and a synthetic auxin. It is a quinolinemonocarboxylic acid and an organochlorine compound.
The molecule <smiles>CC(=O)OC[C@@H](C(=O)[O-])[NH3+]</smiles> is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of O-acetyl-L-serine; major species at pH 7.3. It is a tautomer of an O-acetyl-L-serine.
The molecule <smiles>O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O</smiles> is decaanion of 1D-myo-inositol 1,2,3,5,6-pentakisphosphate arising from global deprotonation of the phosphate functions. It is also related to or classified as inositol phosphate oxoanion.
The molecule <smiles>O1C(OC2C(OC=3C(C2=O)=C(O)C=C(OC4OC(C(O)C(O)C4O)CO)C3)C5=CC=C(O)C=C5)C(O)C(O)C(O)C1CO</smiles> is Aromadendrin 3,7-diglucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CN=CC=C3</smiles> is N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)NC4CCCCC4</smiles> is LSM-39358. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H]2OP(O)(=O)O[C@@H]12</smiles> is A myo-inositol cyclic phosphate that is 1D-myo-inositol 1,2-cyclic phosphate having an alpha-D-glucosaminyl residue attached at the 6-position. It has the role of epitope.  It is also related to or classified as D-glucosaminide . It is also related to or classified as myo-inositol cyclic phosphate, monosaccharide derivative.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is N-[(5R,6R,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O(C1C(O)[C@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(OC)C3)C4=CC=C(O)C=C4)CO)[C@@H]5OCC(O)([C@@H]5O)COC(=O)/C=C/C6=CC=C(O)C=C6</smiles> is Rhamnocitrin 3-(5'''-p-coumarylapiosyl)-(1->2)-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CC4=C(C=C3)OCO4</smiles> is N-[(5R,6R,9S)-8-[1,3-benzodioxol-5-yl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCC(=O)NCCO</smiles> is an N-(long-chain-acyl)ethanolamine resulting from the formal condensation of the carboxy group of dodecanoic acid (myristic acid) with the amino group of ethanolamine. It is a N-(long-chain-acyl)ethanolamine and a N-(saturated fatty acyl)ethanolamine. It derives from a dodecanoic acid.