mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>Cc1cc(NS(=O)(=O)c2ccc(NO)cc2)no1</smiles> is A sulfonamide compound having a 4-hydroxylaminophenyl group attached to the sulfur atom and a 1,2-oxazol-3-yl group attached to the nitrogen atom. It has the role of metabolite. It has the role of allergen. Its functional parent is sulfanilamide. Its functional parent is sulfamethoxazole. It is also related to or classified as sulfonamide . It is also related to or classified as isoxazoles .
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C</smiles> is N-[(5S,6R,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]benzenesulfonamide. 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=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=N3</smiles> is N-[(5R,6R,9S)-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]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)OC[C@H]3O[C@H]([C@@H]([C@H]([C@@H]3O)O)O)O</smiles> is A glucotriose consisting of three molecules of beta-D-glucopyranose joined in a linear sequence by 1->6 glycosidic linkages. It is also related to or classified as glucotriose.
The molecule <smiles>[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C</smiles> is A polyprenol diphosphate compound having fourteen prenyl units with undefined stereochemistry about the double bonds. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as polyprenyl diphosphate.
The molecule <smiles>C1CC(C2=CC=CC=C2C1)C3=NCCN3</smiles> is a member of imidazolines and a carboxamidine. It has a role as a sympathomimetic agent and a nasal decongestant. It is a conjugate base of a tetryzoline(1+).
The molecule <smiles>C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC(=C3)C)C(=O)N(C[C@H]1OC)C)C</smiles> is N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-methylbenzenesulfonamide. 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(=O)C2=CC(=CN=C2O[C@@H]1CN(C)C(=O)C3=CC=C(C=C3)F)Br)[C@H](C)CO</smiles> is N-[[(2S,3R)-8-bromo-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-4-fluoro-N-methylbenzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>O([C@@H]1[C@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@@H]3CO)O)O[C@@H]([C@H]1O)CO[C@H]4O[C@@H]([C@@H](O)[C@H](O[C@H]5O[C@@H]([C@@H](O)[C@H](O)[C@@H]5O[C@H]6O[C@@H]([C@@H](O)[C@H](O)[C@@H]6O)CO)CO)[C@@H]4O)CO[C@H]7O[C@@H]([C@@H](O)[C@H](O)[C@@H]7O[C@H]8O[C@@H]([C@@H](O)[C@H](O)[C@@H]8O)CO)CO)[C@H]9O[C@@H]([C@@H](O)[C@H](O)[C@@H]9O[C@H]%10O[C@@H]([C@@H](O)[C@H](O)[C@@H]%10O[C@H]%11O[C@@H]([C@@H](O)[C@H](O[C@H]%12O[C@@H]([C@@H](O)[C@H](O[C@H]%13O[C@@H]([C@@H](O)[C@H](O)[C@H]%13O)CO)[C@H]%12O)CO)[C@@H]%11O)CO)CO)CO</smiles> is alpha-D-Glcp-(1->3)-alpha-D-Glcp-(1->3)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-alpha-D-GlcpNAc. Its functional parent is alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-a-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-alpha-D-GlcpNAc. It is also related to or classified as high-mannose oligosaccharide, polysaccharide derivative.
The molecule <smiles>C=CCO[C@@]1(C[C@H]([C@H]([C@H](O1)[C@@H](CO)O)O)O[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O)C(=O)O)O)O)O)C(=O)O)C(=O)O</smiles> is a trisaccharide derivative consisting of three 3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl units in a linear sequence with an O-allyl group at the anomeric centre. It has a role as an antigen.
The molecule <smiles>O=C1C2=C(OC(C1)C3=CC=C(O[C@@H]4OC[C@@H](O)[C@@H]([C@H]4O)O)C=C3)C=C(OC)C=C2O</smiles> is Sakuranetin-4′-O-beta-D-xylopyranoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@@H](O2)CN(C)C(=O)C3=NC=CN=C3)C)[C@H](C)CO</smiles> is LSM-17508. It is also related to or classified as tertiary carboxamide . It is also related to or classified as pyrazines.
The molecule <smiles>Cc1cc(NS(=O)(=O)c2ccc(cc2)N=O)no1</smiles> is A sulfonamide compound having a 4-nitrosophenyl group attached to the sulfur atom and a 1,2-oxazol-3-yl group attached to the nitrogen atom. It has the role of metabolite. It has the role of allergen. Its functional parent is sulfanilamide. Its functional parent is sulfamethoxazole. It is also related to or classified as sulfonamide .  It is also related to or classified as isoxazoles . It is also related to or classified as nitroso compound.
The molecule <smiles>O([C@@H]1[C@@H](O)[C@H](O)[C@H](OC1O)C(O)=O)[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O</smiles> is A glycosylglucopyranuronic acid consisting of beta-D-xylopyranose and D-glucopyranuronic acid residues joined in sequence by a (1->2) glycosidic bond. Its functional parent is beta-D-xylose. Its functional parent is D-glucopyranuronic acid. It is also related to or classified as glycosylglucopyranuronic acid.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1OC[C@@H](C(=O)[O-])[NH3+])CO)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O</smiles> is an amino acid zwitterion that is the zwitterionic form of O-(3-O-beta-D-galactosyl-N-acetyl-alpha-D-galactosaminyl)-L-serine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of an O-(3-O-beta-D-galactosyl-N-acetyl-alpha-D-galactosaminyl)-L-serine.
The molecule <smiles>C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@H]1CN(C)C(=O)C4=NC=CN=C4)[C@H](C)CO</smiles> is N-[[(4R,5R)-8-(1-cyclopentenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyrazinecarboxamide. It is also related to or classified as tertiary carboxamide . It is also related to or classified as pyrazines.
The molecule <smiles>C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CN=CC=C3)O[C@@H]1CN(C)C(=O)CN(C)C)[C@H](C)CO</smiles> is 2-(dimethylamino)-N-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[2-(3-pyridinyl)ethynyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1O)C(=O)O)[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O</smiles> is A beta-D-Xylp-(1->2)-D-GlcpA in which the carbon bearing the anomeric hydroxy group has beta configuration. Its functional parent is beta-D-xylose. It is also related to or classified as beta-D-Xylp-(1->2)-D-GlcpA .
The molecule <smiles>CC1=C(SC(=[N+]1CC2=CN=C(N=C2N)C)C(C)O)CCOP(=O)([O-])OP(=O)([O-])[O-]</smiles> is dianion of 2-(1-hydroxyethyl)thiamine diphosphate arising from deprotonation of the three OH groups of the diphosphate. It is a conjugate base of a 2-(1-hydroxyethyl)thiamine diphosphate.
The molecule <smiles>O=C1N2[C@@H](C(=O)N[C@]1(O)CC3=CC=CC=C3)CCC2</smiles> is Penicillatide B. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@H](O)[C@H]1O[C@H]2[C@H](O)[C@@H](N)[C@H](O[C@@H]2CO)O)CO[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O)COP(=O)(O)OCCN)CO</smiles> is an amino tetrasaccharide consisting of a 6-O-[(2-aminoethoxy)(hydroxy)phosphoryl-alpha-D-mannopyranosyl residue, two alpha-D-mannopyranosyl residues, and a 2-amino-alpha-D-glucose residue linked together in sequence by (1->2), (1->6) and (1->4) glycosidic bonds. It is also related to or classified as oligosaccharide phosphate, amino tetrasaccharide.
The molecule <smiles>C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4OS(=O)(=O)O)C)O</smiles> is an androstane sulfate that is 5alpha-androstan-3beta,17beta-diol in which the hydroxy hydrogen at position 17 has been replaced by a sulfo group. It is an androstane sulfate and a 3beta-hydroxy steroid. It derives from a 5alpha-androstane-3beta,17beta-diol. It is a conjugate acid of a (3beta,5alpha,17beta)-3-hydroxyandrostan-17-yl sulfate(1-).
The molecule <smiles>CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@@H]([C@@H](O2)CN(C)C(=O)C3=NC=CN=C3)C)[C@@H](C)CO</smiles> is LSM-17442. It is also related to or classified as secondary carboxamide . It is also related to or classified as pyrazines.
The molecule <smiles>BrC1=C(OC2=C(Br)C=C(Br)C=C2)C(O)=CC=C1OC3=C(Br)C=C(OC4=CC(Br)=C(OS(=O)(=O)O)C=C4)C=C3OC5=C(Br)C=C(Br)C=C5</smiles> is Crobetabyanol D.  It is also related to or classified as organobromine compound . It is also related to or classified as aromatic ether.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CN=CC=C3</smiles> is N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. 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](O)[C@@H](O)[C@@H](O[C@@H]1CO)O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2CO)O)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3NC(=O)C)CO</smiles> is an amino trisaccharide consisting of N-acetyl-beta-D-galactopyranosamine, beta-D-galactopyranose and beta-D-glucopyranose residues joined in sequence by (1->4) glycosidic bonds. It is also related to or classified as galactosamine oligosaccharide, amino trisaccharide.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])OP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OP(=O)([O-])OC[C@@H](COP(=O)([O-])OC[C@@H](CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)NC(=O)C)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a polyanionic polymer obtained by deprotonation of the phosphate and diphosphate functions of 4-O-({poly[(2R)-2-glucosyl-1-glycerylphosphonato]}-[2R]-1-glycerylphosphonato)-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate; major species at pH 7.3. It is an organophosphate oxoanion and a polyanionic polymer.
The molecule <smiles>O([C@@H]1[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)[C@@H](O[C@@H]([C@@H]1O)CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A trisaccharide that is beta-D-galactopyranose in which the hydroxy groups at positions 2 and 3 have each been converted into the corresponding beta-D-glucopyranoside. Its functional parent is beta-D-galactose. It is also related to or classified as beta-D-glucoside . It is also related to or classified as trisaccharide.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCC[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(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,21Z,24Z,27Z,30Z)-3-hydroxyhexatriacontatetraenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-), a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (3R,21Z,24Z,27Z,30Z)-3-hydroxyhexatriacontatetraenoyl-CoA.
The molecule <smiles>C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@H]1CN(C)C(=O)C4=NC=CN=C4)[C@@H](C)CO</smiles> is N-[[(4R,5R)-8-(1-cyclopentenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyrazinecarboxamide. It is also related to or classified as tertiary carboxamide . It is also related to or classified as pyrazines.
The molecule <smiles>COc1cc(cc(OC)c1OC)[C@H]1[C@@H]2[C@H](COC2=O)Cc2c1cc1OCOc1c2OC</smiles> is beta-Peltatin A methyl ether. It is also related to or classified as lactone . It is also related to or classified as lignan .
The molecule <smiles>O1[C@@H]([C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O)C</smiles> is A deosygulose that is beta-D-gulopyranose in which the hydroxy group at position 6 has been replaced by a hydrogen. It is also related to or classified as deoxygulose .
The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](OP(O)(=O)OP(O)(O)=O)[C@H]1O</smiles> is A 5'-phosphonucleoside 3'-diphosphate compound having guanine as the nucleobase. It is also related to or classified as 5'-phosphonucleoside 3'-diphosphate.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCCCCCCC(=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 (23Z,26Z,29Z,32Z)-octatriacontatetraenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (23Z,26Z,29Z,32Z)-octatriacontatetraenoic acid. It is a conjugate acid of a (23Z,26Z,29Z,32Z)-octatriacontatetraenoyl-CoA(4-).
The molecule <smiles>O([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)[C@@H]2[C@@H](O)[C@@H](OC[C@@H]2O)O</smiles> is A glycosylarabinose that is alpha-L-arabinopyranose in which the hydroxy group at position 3 has been converted into the corresponding beta-D-glucopyranoside.  It is also related to or classified as beta-D-glucoside . It is also related to or classified as glycosylarabinose.
The molecule <smiles>CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=C[C@@H]6O)C)O5)C)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O</smiles> is a withanolide saponin that consists of withaferin A attached to a beta-D-glucopyranosyl residue at position 27 via a glycosidic linkage. Isolated from Physalis longifolia, it exhibits antineoplastic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a withanolide saponin, a delta-lactone, a 4-hydroxy steroid, an enone, an ergostanoid, a secondary alcohol, a beta-D-glucoside, a monosaccharide derivative and an epoxy steroid. It derives from a withaferin A.
The molecule <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)cc(O)c2c1occ(-c1ccc(O)cc1)c2=O</smiles> is A C-glycosyl compound that is  genistein substituted by a beta-D-glucopyranosyl residue at position 8 via a C-glucosidic linkage. It has the role of plant metabolite. Its functional parent is genistein.  It is also related to or classified as 7-hydroxyisoflavones . It is also related to or classified as C-glycosyl compound.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CCC3=CC=CC=C3</smiles> is N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O([C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)CO)[C@H]2[C@H](O)[C@@H](O)[C@@H](OC2)O</smiles> is A glycosylxylose that is beta-D-xylopyranose in which the hydroxy group at position 4 has been converted into the corresponding beta-D-galactopyranoside. It is also related to or classified as glycosylxylose.
The molecule <smiles>CC(C)C1=C(C=C2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C(=O)O)O</smiles> is an abietane diterpenoid that is abieta-8,11,13-trien-20-oic acid substituted by a hydroxy group at position 12. It has been isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is a tricyclic diterpenoid, a member of phenols, an abietane diterpenoid and a monocarboxylic acid.
The molecule <smiles>O=C1N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(N[C@H]1C(C)C)=O)CC2=COC=C2)C)CC3=COC=C3)CC4=COC=C4)C</smiles> is Endolide B. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O([C@@H]1[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]2CO)O[C@@H]3[C@@H](O)[C@@H](O[C@@H]([C@@H]3O)CO)O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@@H]4CO)O)O[C@@H]([C@@H]1O)CO)[C@@H]5O[C@@H]([C@@H](O[C@@H]6O[C@@H]([C@H](O)[C@H](O[C@@H]7O[C@@H]([C@@H](O[C@@H]8O[C@@H]([C@H](O)[C@H](O)[C@H]8O)CO)[C@H](O)[C@H]7NC(=O)C)CO)[C@H]6O)CO)[C@H](O)[C@H]5NC(=O)C)CO</smiles> is an amino octasaccharide consisting of four beta-D-galactopyranosyl-(1->4)-beta-D-N-acetylglucosamine disaccharides linked together by (1->3) glycosidic linkage, but with beta-D-glucopyranose replacing beta-D-N-acetylglucosamine as the terminal monosaccharide. It is also related to or classified as amino octasaccharide.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC/C=C\\CCCCCC</smiles> is a 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as octadecanoyl and (9Z)-hexadecenoyl respectively. It derives from an octadecanoic acid and a palmitoleic acid. It is a conjugate acid of a 1-octadecanoyl-2-(9Z)-hexadecenoyl-sn-glycero-3-phosphate(2-).
The molecule <smiles>[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C</smiles> is A polyprenol diphosphate compound having thirteen prenyl units with undefined stereochemistry about the double bonds. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as polyprenyl diphosphate.
The molecule <smiles>O([C@@H]1[C@@H](NC(=O)C)[C@H](O[C@@H]([C@@H]1O)CO)O[C@@H]2[C@@H](NC(=O)C)[C@H](O[C@@H]([C@@H]2O)CO)O)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O[C@@H]4O[C@H]([C@@H](O)[C@@H](O)[C@@H]4O)C)CO</smiles> is A tetrasaccharide derivative consisting of alpha-L-fucose, beta-D-galactose and two N-acetyl-alpha-D-galactosamine residues joined in sequence by (1->2), (1->3) and (1->3) glycosidic bonds. It is also related to or classified as amino sugar, tetrasaccharide derivative.
The molecule <smiles>C1=C(C=C2C(=C1O)N=CS2)CC(C(=O)O)N</smiles> is a member of the class of benzothiazoles bearing hydroxy and 2-amino-2-carboxyethyl substituents at positions 4 and 6 respectively. It has a role as a human metabolite. It is a member of benzothiazoles, a member of phenols and a non-proteinogenic alpha-amino acid.
The molecule <smiles>CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@H](O2)CN(C)C(=O)C3=NC=CN=C3)C)[C@@H](C)CO</smiles> is LSM-17532. It is also related to or classified as tertiary carboxamide . It is also related to or classified as pyrazines.
The molecule <smiles>O([C@H]1[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@H]2O)CO)O[C@@H]([C@@H](O)[C@@H]1O)CO)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A glucotriose consisting of three molecules of beta-D-glucopyranose joined in a linear sequence by 1->2 glycosidic linkages. It is also related to or classified as glucotriose.
The molecule <smiles>CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC</smiles> is an N-hexadecanoylphosphatidylethanolamine in which the acyl groups at positions 1 and 2 are both specified as heptadecanoyl. It derives from a heptadecanoic acid. It is a conjugate acid of a N-hexadecanoyl-1,2-diheptadecanoyl-sn-glycero-3-phosphoethanolamine(1-).
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)COC</smiles> is 4-fluoro-N-[(4R,7S,8S)-8-methoxy-5-(2-methoxy-1-oxoethyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)[C@@H]2[C@@H](O)[C@@H](OC[C@H]2O)O</smiles> is A glycosylxylose that is beta-D-xylopyranose in which the hydroxy group at position 3 has been converted into the corresponding beta-D-glucopyranoside. It is also related to or classified as beta-D-glucoside . It is also related to or classified as glycosylxylose.
The molecule <smiles>[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C</smiles> is A polyprenol diphosphate compound having twelve prenyl units with undefined stereochemistry about the double bonds. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as polyprenyl diphosphate.
The molecule <smiles>CCOC(=O)[C@]1(CCC=C[C@@H]1NC)C2=CC=CC=C2</smiles> is an ethyl 2-(methylamino)-1-phenylcyclohex-3-ene-1-carboxylate that is ent-dextilidine in which one of the methyl groups attached to the nitrogen is replaced by hydrogen. ent-Dextilidine is metabolised to (1R,2S)-nortilidine by the liver. It has a role as a drug metabolite and a NMDA receptor antagonist. It is an enantiomer of a (1S,2R)-nortilidine.
The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C</smiles> is 2-methoxy-N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. 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](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@@H]2CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O[C@H]5O[C@@H]([C@@H](O)[C@H](O)[C@@H]5O[C@H]6O[C@@H]([C@@H](O)[C@H](O)[C@@H]6O)CO)CO)CO)[C@@H]3O)CO[C@H]7O[C@@H]([C@@H](O)[C@H](O[C@H]8O[C@@H]([C@@H](O)[C@H](O)[C@@H]8O[C@H]9O[C@@H]([C@@H](O)[C@H](O)[C@@H]9O)CO)CO)[C@@H]7O)CO</smiles> is A high-mannose oligosaccharide and an amino nonasaccharide that is alpha-D-Manp-(1->3)-alpha-D-Manp-(1->6)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-alpha-D-GlcpNAc in which position 2 of the alpha-D-mannopyranosyl group at the end of the shortest branch from the chitobiose moiety has been converted to the corresponding alpha-D-mannopyranoside. Its functional parent is alpha-D-Manp-(1->3)-alpha-D-Manp-(1->6)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-alpha-D-GlcpNAc. It is also related to or classified as high-mannose oligosaccharide, amino nonasaccharide.
The molecule <smiles>OC[C@@H]1OC(OP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A galactose phosphate compound with undefined anomeric stereochemistry having L-configuration and the phosphate group at the 1-position. It has the role of fundamental metabolite. Its functional parent is L-galactopyranose. It is a conjugate acid of L-galactose 1-phosphate(2-). It is also related to or classified as galactose phosphate.
The molecule <smiles>CC1=NC=CC2=C1NC3=CC(=C(C=C23)Br)OC.Br</smiles> is a hydrobromide salt prepared from 6-bromoharmine and 1 equivalent of hydrogen bromide. It is semisynthetic derivative of harmine and has been shown to exhibit significant anti-HIV activity. It contains a 6-bromoharminium(1+).
The molecule <smiles>CCCN1C[C@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)F)OC[C@H]1C)C)OC)C</smiles> is 3-fluoro-N-[(4R,7R,8S)-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]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.