mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@H]1C(OC(=O)C[C@H](N1)[C@@H]([C@@H](C(=O)N[C@@H](CC(C)C)[C@@H]2CC3=C(C(=CC=C3)O)C(=O)O2)O)O)(C)O</smiles> is a member of the class of isocoumarins isolated from the marine fungus Alternaria tenuis and has been shown to exhibit cytotoxic activities. It has a role as an antineoplastic agent, a marine metabolite and a fungal metabolite. It is a member of isocoumarins, a secondary alcohol, a tertiary alcohol and a monocarboxylic acid amide.
The molecule <smiles>S(=O)(=O)(C1=CC=C2C(=C1)C(C(N2C)=O)=O)N3CCN(CC3)C4=CC=CC=N4</smiles> is 1-Methyl-5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylindole-2,3-dione. It has the role of anticoronaviral agent. It is also related to or classified as piperazines, pyridines.
The molecule <smiles>[NH3+]CC(O)c1ccc(O)cc1</smiles> is the conjugate acid of octopamine; major species at pH 7.3. It is a conjugate acid of octopamine. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)CO)O)O)CO)CO)O)O</smiles> is an amino pentasaccharide consisting of beta-D-galactose at the reducing end having a beta-D-glucosyl residue at the 4-position and an N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosyl moiety at the 3-position. It is an amino pentasaccharide and a glucosamine oligosaccharide.
The molecule <smiles>[H][C@]12[C@H](CC([O-])=O)[C@@](C)(CCC([O-])=O)\C(N1[Co+])=C(C)\C1=N\C(=C/C3=N/C(=C(C)\C4=N[C@]2(C)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]3CCC([O-])=O)C(C)(C)[C@@H]1CCC([O-])=O</smiles> is hexaanion of cob(II)yrinic acid arising from global deprotonation of the carboxy groups. It is also related to or classified as cyclic tetrapyrrole anion.
The molecule <smiles>[O-]C(=O)C1CCC(=O)N1</smiles> is the conjugate base of 5-oxoproline. It has the role of human metabolite. It is also related to or classified as alpha-amino-acid anion.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=N3)C(=O)N(C[C@H]1OC)C)C)CC4=CC=CC=N4</smiles> is N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C=CC(C=CC1=CC=C(C=C1)O)C2=CC=C(C=C2)O</smiles> is a norlignan that is pentane-1,4-diene in which a hydrogen at position 1 and a hydrogen at position 3 are replaced by p-hydroxyphenyl groups. The isomer in which the 1,2-disubstituted double bond has Z configuration is known as nyasol; the corresponding E isomer is hinokiresinol. It has a role as a plant metabolite. It is a norlignan, a polyphenol and an olefinic compound.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@H](CO2)C)CC3=CC=CC=C3)C)OC)C</smiles> is N-[(5R,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(phenylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCOC(=O)CC(S)C(=O)OCC</smiles> is A diester resulting from the formal condensation of the carboxy groups of thiomalic acid with ethanol. It is a metabolite of the insecticide malathion. It has the role of flavouring agent. It has the role of bacterial xenobiotic metabolite. Its functional parent is thiomalic acid. It is also related to or classified as ethyl ester . It is also related to or classified as diester .
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)CC3CCCCC3</smiles> is N-[(3R,9S,10S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2R)-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]-4-(dimethylamino)butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COc1ccc2C[C@H]3N(C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC=C35</smiles> is the beta,gamma-unsaturated ketone resulting from the hydrolysis of the methyl enol ether group of thebaine. It is a key intermediate in the biosynthesis of codeine and morphine in the opium poppy, Papaver somniferum. It is also related to or classified as morphinane alkaloid, organic heteropentacyclic compound.
The molecule <smiles>C1=C(C=C(C(=C1O)O)O)C(=O)O</smiles> is a trihydroxybenzoic acid in which the hydroxy groups are at positions 3, 4, and 5. It has a role as an astringent, a cyclooxygenase 2 inhibitor, a plant metabolite, an antioxidant, an antineoplastic agent, a human xenobiotic metabolite, an EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor and an apoptosis inducer. It is a conjugate acid of a gallate.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CCC(=C)C1CCC(C)=CC1</smiles> is A sesterterpene that is 1-methylcyclohexene substituted by a (5E,9E)-6,10,14-trimethylpentadeca-1,5,9,13-tetraen-2-yl group at position 4 (the 4R-stereoisomer). It has the role of plant metabolite.  It is also related to or classified as sesterterpene . It is also related to or classified as cyclic olefin, polyene, carbocyclic compound.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)C</smiles> is N-[(3S,9S,10S)-9-[(dimethylamino)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]cyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C1CCc2ccccc2O1</smiles> is A chromanone that is the 3,4-dihydro derivative of coumarin. It has the role of plant metabolite. Its functional parent is coumarin. It is also related to or classified as chromanone.
The molecule <smiles>CCC(=O)N1C[C@@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)OC[C@@H]1C)C)OC)C</smiles> is 1-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CN(C)c1ccc(NO)cc1</smiles> is A member of the class of dimethylanilines that is N,N-dimethylaniline having a hydroxylamino substituent at the 4-position. It is also related to or classified as dimethylaniline, hydroxylamines, tertiary amino compound.
The molecule <smiles>CCCCCCCC/C=C\\C/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,5Z)-tetradecadienoic acid. It is a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (2E,5Z)-tetradecadienoyl-CoA(4-).
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</smiles> is N-[(5S,6S,9S)-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]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>OCC(=O)[C@@H](O)[C@H](O)COP([O-])([O-])=O</smiles> is an organophosphate oxoanion that is the dianion of D-xylulose 5-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C([C@@H]1[C@H](C(=O)[C@H](C(O1)O)O)O)OP(=O)(O)O</smiles> is a ketohexose monophosphate that is 3-dehydro-D-glucose having the monophosphate group located at position 6. It derives from a D-glucopyranose. It is a conjugate acid of a 3-dehydro-D-glucose-6-phosphate(2-).
The molecule <smiles>OC(=O)C1CCCCN1</smiles> is A piperidinemonocarboxylic acid in which the carboxy group is located at position C-2. It is a conjugate acid of pipecolate. It is also related to or classified as piperidinemonocarboxylic acid.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)C(=O)CN(C)C</smiles> is N-[(4S,7S,8S)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1O[C@H](O)[C@H](O)C[C@H]1O</smiles> is the alpha-anomer of the pyranose form of abequose. It is also related to or classified as abequose .
The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)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)CO)O[C@H]4[C@H]([C@@H]([C@H](O[C@@H]4OC[C@@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)NC(=O)C)O[C@@H]7[C@H](OC([C@@H]([C@H]7O)NC(=O)C)O)CO)CO)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)CO)O)O)NC(=O)C)CO)O)O</smiles> is a branched amino oligosaccharide comprising a linear trisaccharide of beta-D-mannosyl and two N-acetyl-beta-D-glucosaminyl residues all linked in sequence (1->4), to the mannosyl residue of which are (1->3)- and (1->6)-linked two identical branches consisting of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl and alpha-D-mannosyl residues linked in a (2->3), (1->3) and (1->2) sequence. It is an amino oligosaccharide and a glucosamine oligosaccharide.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@@H]1OC)C)C)CC4=CC(=CC=C4)F</smiles> is N-[(5R,6S,9R)-8-[(3-fluorophenyl)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]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>Nc1ccn([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)c(=O)n1</smiles> is A pyrimidine nucleoside 5'-monophosphate(2-) that results from the removal of two protons from the phosphate group of cytidine 5'-monophosphate; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as pyrimidine ribonucleoside 5'-monophosphate(2-) . It is also related to or classified as pyrimidine ribonucleoside monophosphate, pyrimidine ribonucleotide, ribonucleoside 5'-monophosphate.
The molecule <smiles>COC1=CC=C2[C@H]3Cc4ccc(OC)c5O[C@@H]1[C@]2(CCN3C)c45</smiles> is thebaine. Its functional parent is oripavine. It is also related to or classified as morphinane alkaloid, organic heteropentacyclic compound.
The molecule <smiles>CC[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O</smiles> is a 3-hydroxy fatty acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxy group of (S)-3-hydroxypentanoic acid. It is a 3-hydroxy fatty acyl-CoA and a short-chain fatty acyl-CoA. It derives from a (S)-3-hydroxypentanoic acid. It is a conjugate acid of a (S)-3-hydroxypentanoyl-CoA(4-).
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)S(=O)(=O)C</smiles> is N-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COc1cc2OCOc2c2CN(C)c3c(ccc4cc5OCOc5cc34)-c12</smiles> is A benzophenanthridine alkaloid that is dihydrosanguinarine bearing a methoxy substituent at position 10. It has the role of metabolite. Its functional parent is dihydrosanguinarine. It is also related to or classified as benzophenanthridine alkaloid.
The molecule <smiles>CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC(=CC=C3)F)OC[C@@H]1C)C)OC)C</smiles> is 1-(3-fluorophenyl)-3-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
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)n1cnc2c1[nH]c(=O)[nH]c2=O</smiles> is A nucleoside triphosphate(4-) obtained by global deprotonation of the triphosphate OH groups of XTP; major species present at pH 7.3. It is also related to or classified as nucleoside 5'-triphoshate(4-) .
The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)C)NC=O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)NC=O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)C)NC=O)O)O)O)NC=O</smiles> is an amino tetrasaccharide consisting of four N-formyl-alpha-D-perosamine residues linked (1->2) throughout; forms the minimal structure for the A epitope of Brucella spp. It has a role as an epitope.
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]2[C@H](O)[C@@H](O[C@@H]3[C@H](O)CC(O)(O[C@@H]3[C@H](O)CO)C(O)=O)O[C@H]([C@@H](O)CO)[C@H]2O[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]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)O[C@H]([C@@H](O)CO)[C@@H](O)[C@@H]1OP(O)(=O)OCCN</smiles> is A branched oligosaccharide phosphate comprising two D-galactose residues, two N-acetyl-D-glucosamine residues, a D-glucose residue, two L-glycero-D-manno-heptose residues (one of which is phosphoethanolamine-substituted on O-3), with linkages as shown and with a 3-deoxy-D-manno-oct-2-ulosonic acid (2-keto-3-deoxy-D-mannooctanoic acid, Kdo) residue at the reducing end. Corresponds to the core oligosaccharide of Neisseria meningitidis. It is also related to or classified as oligosaccharide phosphate, amino octasaccharide.
The molecule <smiles>C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C=C5)O)O)O)O)O)O)O)O</smiles> is an anthocyanin cation that is cyanidin substituted at position 3 by a 6-O-(trans-4 coumaryl)-beta-D-glucosyl residue It is an anthocyanin cation, a beta-D-glucoside, a cinnamate ester, a polyphenol and a monosaccharide derivative. It derives from a cyanidin cation and a trans-4-coumaric acid.
The molecule <smiles>C[C@@H]([C@@H](O)C(O)=O)C(O)=O</smiles> is D-erythro-3-methylmalic acid. It is a conjugate acid of D-erythro-3-methylmalate(2-). It is also related to or classified as erythro-3-methylmalic acid.
The molecule <smiles>CCC(=O)N1C[C@@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)OC[C@@H]1C)C)OC)C</smiles> is 1-(3-fluorophenyl)-3-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)CC4CCCC4</smiles> is N-[(4R,7S,8S)-5-(cyclopentylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCC(=O)N1C[C@@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)OC[C@@H]1C)C)OC)C</smiles> is 1-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC/C=C\\C/C=C\\CC(/C=C/C=C\\C/C=C\\C/C=C\\CCC(=O)[O-])OO</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of 14-HPDHE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroperoxy fatty acid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and a HPDHE(1-). It derives from a (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate. It is a conjugate base of a 14-HPDHE.
The molecule <smiles>CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@H](CCCCO1)C)[C@H](C)CO)C</smiles> is N-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1O[C@H](O)[C@H](O)C[C@@H]1O</smiles> is the alpha-anomer of the pyranose form of D-paratose. It is also related to or classified as D-paratose.
The molecule <smiles>COC(=O)C1CC(CCN1)O</smiles> is a piperidinecarboxylate ester that is the methyl ester of 4-hydroxypiperidine-2-carboxylic acid. It has a role as a metabolite. It is a piperidinecarboxylate ester and a secondary alcohol.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A glycerophosphoinositol antigen having a 1-stearoyl-sn-glycero-3-phospho moiety attached at the 6-position of 1D-myo-inositol. It has the role of antigen. It is also related to or classified as 1-acyl-sn-glycero-3-phospho-D-myo-inositol . It is also related to or classified as glycerophosphoinositol.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@](CCOP(=O)(O)OP(=O)(O)O)(CC(=O)O)O</smiles> is the 5-diphospho derivative of (R)-mevalonic acid. It has a role as a human metabolite and a mouse metabolite. It derives from a mevalonic acid. It is a conjugate acid of a (R)-5-diphosphonatomevalonate(4-).
The molecule <smiles>C[C@H](CCC[C@H](C)C(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CCC(=O)C4)C)C</smiles> is a steroid acid anion that is the conjugate base of (25S)-Delta(7)-dafachronic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (25S)-Delta(7)-dafachronic acid.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)OC</smiles> is N-[[(3R,9R,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O[C@@H]1CC(=O)C(=O)[C@H](O)[C@H]1O</smiles> is 3D-3,5/4-trihydroxycyclohexane-1,2-dione.  It is also related to or classified as secondary alpha-hydroxy ketone . It is also related to or classified as 3,5/4-trihydroxycyclohexane-1,2-dione.
The molecule <smiles>CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CC(=O)O)C(=O)N4CCC[C@H]4C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](CC5=CC=C(C=C5)O)N</smiles> is a twelve-membered polypeptide comprising the sequence Tyr-Ile-Ile-Lys-Gly-Leu-Phe-Trp-Asp-Pro-Ala-Cys. Corresponds to the P34166[24-35] fragment of mating hormone A-factor 2 from Saccharomyces cerevisiae (strain ATCC 204508/S288c). It has a role as a Saccharomyces cerevisiae metabolite.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is N-[(4S,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>OC[C@H]1O[C@@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O</smiles> is A linear mannotriose consisting of three D-mannose units joined by beta-(1->2)-linkages (with beta-configuration at the reducing-end anomeric centre). Present in the cell wall phosphomannan of Candida albicans. It has the role of epitope. It is also related to or classified as beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-D-Manp . It is also related to or classified as mannotriose.
The molecule <smiles>CC1=C(C=C(C=C1)NC2=NC=CC(=N2)N(C)C3=CC4=NN(C(=C4C=C3)C)C)S(=O)(=O)N</smiles> is a pyrimidine that is 5-(pyrimidin-2-yl}amino-2-methylbenzenesulfonamide substituted at position 4 by a (2,3-dimethylindazol-6-yl)(methyl)amino group. Used as its hydrochloride salt for treatment of kidney cancer. It has a role as an antineoplastic agent, a tyrosine kinase inhibitor, a vascular endothelial growth factor receptor antagonist and an angiogenesis modulating agent. It is a member of indazoles, an aminopyrimidine and a sulfonamide. It is a conjugate base of a pazopanib(1+).
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@H](C)CO)C)CN(C)C</smiles> is 1-cyclohexyl-3-[(3R,9S,10R)-9-[(dimethylamino)methyl]-12-[(2R)-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]urea. 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(=O)[C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)O)O</smiles> is uDP-4-dehydro-6-deoxy-D-glucose in which the anomeric centre of the sugar component has alpha-configuration. It is a conjugate acid of an UDP-4-dehydro-6-deoxy-alpha-D-glucose(2-).
The molecule <smiles>C1=CC(=C(C(=C1O)O)[N+]([O-])=O)C</smiles> is A methylcatechol that is 4-methylcatechol in which the hydrogen at position 3 has been replaced by a nitro group. It is a conjugate acid of 4-methyl-3-nitrocatechol(1-). It is also related to or classified as methylcatechol, nitrotoluene.
The molecule <smiles>CCCCCCC=CCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCC=CCCCCCC)OC(=O)CCCCCCCCCC=CCCCCCC)O)OC(=O)CCCCCCCCCC=CCCCCCC</smiles> is a cardiolipin in which all four of the phosphatidyl acyl groups are specified as octadec-11-enoyl. It has a role as a Mycoplasma genitalium metabolite.
The molecule <smiles>C[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)[C@H](O)C[C@@H]1O</smiles> is A glycosylmannose consisting of alpha-D-mannopyranose having a paratopyranosyl residue attached via an alpha-(1->3)-linkage. It is also related to or classified as glycosylmannose.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3CCC3)C</smiles> is N-[(4R,7R,8R)-5-[cyclobutyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCOC(=O)C1(CCN(CC1)CCC2=CC=C(C=C2)N)C3=CC=CC=C3.Cl.Cl</smiles> is a hydrochloride salt prepared from anileridine and 2 equivalents of hydrogen chloride. It has a role as an opioid analgesic. It contains an anileridine(2+).
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F</smiles> is 1-[[(3S,9S,10R)-16-(dimethylamino)-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-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.