The molecule <smiles>[H][C@@](COCCCCCCCCCCCCCCCC)(COP(O)(=O)OCC\N=C/[C@H](NC(C)=O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@H]1NC(C)=O)[C@H](O)CO)OCCCCCCCCCCCCCCCC</smiles> <smiles>[H][C@@](COCCCCCCCCCCCCCCCC)(COP(O)(=O)OCC\N=C/[C@H](NC(C)=O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@H]1NC(C)=O)[C@H](O)CO)OCCCCCCCCCCCCCCCC</smiles> is an N-glycosylated dialkylglycerophosphoethanolamine in which the dialkylglycerophosphoethanolamine is 1,2-dihexadecyl-sn-glycero-3-phosphoethanolamine and the glycosylating saccharide is the branched nonasaccharide alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc, the GlcNAc residue at the reducing end of which is in the ring-opened form. It has the role of neoglycolipid probe . Its functional parent is 1,2-dihexadecyl-sn-glycero-3-phosphoethanolamine . It is also related to or classified as N-glycosylated dialkylglycerophosphoethanolamine .


The molecule <smiles>CC(C)CCC([O-])=O</smiles> <smiles>CC(C)CCC([O-])=O</smiles> is A  branched-chain saturated fatty acid anion that is pentanoate with a methyl group substituent at position 4. It has the role of metabolite .  It is also related to or classified as medium-chain fatty acid anion  . It is also related to or classified as branched-chain saturated fatty acid anion .


The molecule <smiles>CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CC[C@H](O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)[NH+](C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC</smiles> <smiles>CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CC[C@H](O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)[NH+](C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC</smiles> is an anthracycline cation that is the conjugate acid of aclacinomycin N, obtained by protonation of the tertiary amino group. It is a conjugate acid of aclacinomycin N . It is a conjugate acid of aclacinomycin N zwitterion . It is also related to or classified as anthracycline cation .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O</smiles> is A phosphatidylserine 36:1 that is the conjugate base of 1-oleoyl-2-stearoyl-sn-glycero-3-phospho-L-serine, in which the carboxy and phosphate groups are anionic and the amino group is cationic. It is also related to or classified as phosphatidylserine 36:1(1-)  .


The molecule <smiles>CO[C@@H]1[C@@H](COP(C)(O)=O)O[C@H]([C@@H]1O)n1ccc(NC(C)=O)nc1=O</smiles> <smiles>CO[C@@H]1[C@@H](COP(C)(O)=O)O[C@H]([C@@H]1O)n1ccc(NC(C)=O)nc1=O</smiles> is A nucleotide residue derived from N(4)-methylcytidine 5'-monophosphate. It is a conjugate acid of N(4)-acetylcytidine 5'-monophosphate(1-) residue . It is also related to or classified as nucleotide residue .


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A 1-acyl-2-arachidonoyl-sn-glycero-3-phosphate(2-) in which the 1-acyl substituent is specified as oleoyl. It is also related to or classified as 1-acyl-2-arachidonoyl-sn-glycero-3-phosphate(2-)  .


The molecule <smiles>CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CC[C@H](O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)N(C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC</smiles> <smiles>CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CC[C@H](O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)N(C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC</smiles> is an anthracycline antibiotic that is aclacinomycin A in which the keto group on the trisaccharide fragment has been reduced in a stereospecific manner to the corresponding alcohol. It has the role of metabolite . It has the role of antimicrobial agent . It has the role of antineoplastic agent . Its functional parent is aklavinone . It is also related to or classified as methyl ester  . It is also related to or classified as tertiary alcohol  . It is also related to or classified as phenols  .  It is also related to or classified as anthracycline  .   It is also related to or classified as polyketide  . It is also related to or classified as aminoglycoside , tetracenequinones , trisaccharide derivative .


The molecule <smiles>[H][C@@](COCCCCCCCCCCCCCCCC)(COP(O)(=O)OCCNC(=O)CONC1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)OCCCCCCCCCCCCCCCC</smiles> <smiles>[H][C@@](COCCCCCCCCCCCCCCCC)(COP(O)(=O)OCCNC(=O)CONC1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)OCCCCCCCCCCCCCCCC</smiles> is an N-glycosylated dialkylglycerophosphoethanolamine in which the dialkylglycerophosphoethanolamine is AOPE and the glycosylating saccharide is the branched nonasaccharide alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc. It has the role of neoglycolipid probe . Its functional parent is AOPE . It is also related to or classified as N-glycosylated dialkylglycerophosphoethanolamine .


The molecule <smiles>CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O[C@@H]4O[C@@H](C)C(=O)C=C4)[C@H](C)O3)[C@H](C)O2)[NH+](C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC</smiles> <smiles>CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O[C@@H]4O[C@@H](C)C(=O)C=C4)[C@H](C)O3)[C@H](C)O2)[NH+](C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC</smiles> is an anthracycline cation that is the conjugate acid of aclacinomycin Y, obtained by protonation of the tertiary amino group. It is a conjugate acid of aclacinomycin Y . It is a conjugate acid of aclacinomycin Y zwitterion . It is also related to or classified as anthracycline cation .


The molecule <smiles>COc1cccc(C(O)=O)c1CC#N</smiles> <smiles>COc1cccc(C(O)=O)c1CC#N</smiles> is A nitrile that is  phenylacetonitrile substituted by a carboxy and a methoxy group at positions 1 and 3 respectively. It has the role of metabolite . Its functional parent is phenylacetonitrile . It is also related to or classified as nitrile  . It is also related to or classified as methoxybenzoic acid , aromatic ether .


The molecule <smiles>CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O[C@@H]4O[C@@H](C)C(=O)C=C4)[C@H](C)O3)[C@H](C)O2)[NH+](C)C)c2c([O-])c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC</smiles> <smiles>CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O[C@@H]4O[C@@H](C)C(=O)C=C4)[C@H](C)O3)[C@H](C)O2)[NH+](C)C)c2c([O-])c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC</smiles> is A zwitterion obtained by transfer of a proton from the 5-hydroxy to the tertiary amino group of aclacinomycin Y. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has the role of antimicrobial agent . It is also related to or classified as zwitterion  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])([O-])=O</smiles> <smiles>CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])([O-])=O</smiles> is A 1,2-diacyl-sn-glycero-3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-oleoyl-2-icosanoyl-sn-glycero-3-phosphate. It is also related to or classified as 1-oleoyl-2-acyl-sn-glycero-3-phosphate(2-)  . It is also related to or classified as 1,2-diacyl-sn-glycerol 3-phosphate(2-)  .


The molecule <smiles>COC(=O)C(\C#N)=C1/Nc2ccccc2S1</smiles> <smiles>COC(=O)C(\C#N)=C1/Nc2ccccc2S1</smiles> is an alkyl cyanoacetate ester that is methyl cyanoacetate with a 1,3-benzothiazol-2(3H)-ylidene substituent at position 2. It has the role of metabolite . Its functional parent is methyl cyanoacetate . It is also related to or classified as nitrile  . It is also related to or classified as methyl ester  . It is also related to or classified as benzothiazoles .


The molecule <smiles>CCc1nn(CCCN2CCN(CC2)c2cccc(Cl)c2)c(=O)n1CCOc1ccccc1</smiles> <smiles>CCc1nn(CCCN2CCN(CC2)c2cccc(Cl)c2)c(=O)n1CCOc1ccccc1</smiles> is nefazodone. It has the role of antidepressant . It has the role of analgesic . It has the role of alpha-adrenergic antagonist . It has the role of serotonergic antagonist . It has the role of serotonin uptake inhibitor . It is also related to or classified as aromatic ether , triazoles , N-alkylpiperazine , N-arylpiperazine , monochlorobenzenes .


The molecule <smiles>CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O[C@@H]4O[C@@H](C)C(=O)C=C4)[C@H](C)O3)[C@H](C)O2)N(C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC</smiles> <smiles>CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O[C@@H]4O[C@@H](C)C(=O)C=C4)[C@H](C)O3)[C@H](C)O2)N(C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC</smiles> is an anthracycline antibiotic that is aclacinomycin A in which the ketone function on the trisaccharide fragment has undergone 2,3-dehydrogenation to afford the corresponding enone. It has the role of metabolite . It has the role of antimicrobial agent . Its functional parent is aklavinone . It is also related to or classified as methyl ester  . It is also related to or classified as tertiary alcohol  . It is also related to or classified as phenols  .  It is also related to or classified as anthracycline  .  It is also related to or classified as enone  .  It is also related to or classified as polyketide  . It is also related to or classified as aminoglycoside , tetracenequinones , trisaccharide derivative .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP(O)(O)=O</smiles> <smiles>CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP(O)(O)=O</smiles> is A 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as oleoyl and icosanoyl (arachidoyl) respectively. Its functional parent is oleic acid . Its functional parent is icosanoic acid . It is a conjugate acid of 1-oleoyl-2-icosanoyl-sn-glycero-3-phosphate(2-) . It is also related to or classified as 1,2-diacyl-sn-glycerol 3-phosphate  .


The molecule <smiles>Cc1c(C([O-])=O)c(O)cc2cc3C(=O)c4cc([O-])cc(O)c4C(=O)c3c(O)c12</smiles> <smiles>Cc1c(C([O-])=O)c(O)cc2cc3C(=O)c4cc([O-])cc(O)c4C(=O)c3c(O)c12</smiles> is A hydroxy monocarboxylic acid anion obtained by deprotonation of the carboxy and 8-hydroxy groups of tetracenomycin D3. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as hydroxy monocarboxylic acid anion , phenolate anion .


The molecule <smiles>CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CC[C@H](O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)[NH+](C)C)c2c([O-])c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC</smiles> <smiles>CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CC[C@H](O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)[NH+](C)C)c2c([O-])c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC</smiles> is A zwitterion obtained by transfer of a proton from the 5-hydroxy to the tertiary amino group of aclacinomycin N. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as zwitterion  .


The molecule <smiles>[O-]P([O-])(=O)O[C@@H]1[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])(=O)OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])(=O)OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O</smiles> <smiles>[O-]P([O-])(=O)O[C@@H]1[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])(=O)OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])(=O)OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O</smiles> is an inositol phosphate oxoanion obtained by global deprotonation of the phosphate and diphosphate OH groups of 1,5-bis(diphospho)-1D-myo-inositol 2,3,4,6-tetrakisphosphate. It is also related to or classified as inositol phosphate oxoanion .


The molecule <smiles>Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(O)=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)O2)c(=O)[nH]c1=O</smiles> <smiles>Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(O)=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)O2)c(=O)[nH]c1=O</smiles> is A single-stranded DNA oligonucleotide composed of three deoxythymidylic acid residues connected by 3'->5' phosphodiester linkages and terminated by a 5'-phosphate. It is also related to or classified as single-stranded DNA oligonucleotide .


The molecule <smiles>CC(C)CC(=O)N[C@H]1CCOC1=O</smiles> <smiles>CC(C)CC(=O)N[C@H]1CCOC1=O</smiles> is an N-acyl-L-homoserine lactone having isovaleryl as the acyl substituent. It has the role of metabolite . It has the role of signalling molecule . It is also related to or classified as N-acyl-L-homoserine lactone  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C</smiles> <smiles>CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C</smiles> is A 1-O-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as icosanoyl. Its functional parent is icosanoic acid . It is also related to or classified as 1-O-acyl-sn-glycero-3-phosphocholine  . It is also related to or classified as lysophosphatidylcholine 20:0  .


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(O)(O)=O</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(O)(O)=O</smiles> is A 1-acyl-2-oleoyl-sn-glycero-3-phosphate(2-) in which the 1-acyl substituent is specified as arachidonoyl. Its functional parent is arachidonic acid . Its functional parent is oleic acid . It is a conjugate acid of 1-arachidonoyl-2-oleoyl-sn-glycero-3-phosphate(2-) . It is also related to or classified as 1-acyl-2-oleoyl-sn-glycero-3-phosphate(2-)  .


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP([O-])([O-])=O</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP([O-])([O-])=O</smiles> is A 1-acyl-2-oleoyl-sn-glycero-3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-arachidonoyl-2-oleoyl-sn-glycero-3-phosphate. It is also related to or classified as 1-acyl-2-oleoyl-sn-glycero-3-phosphate(2-)  .


The molecule <smiles>Cc1cn([C@H]2C[C@H](OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c(N)ncnc34)n3ccc(N)nc3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3cnc4c3nc(N)[nH]c4=O)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3ccc(N)nc3=O)O2)c(=O)[nH]c1=O</smiles> <smiles>Cc1cn([C@H]2C[C@H](OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c(N)ncnc34)n3ccc(N)nc3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3cnc4c3nc(N)[nH]c4=O)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3ccc(N)nc3=O)O2)c(=O)[nH]c1=O</smiles> is A single-stranded DNA fragment comprised of one deoxyadenosine, four deoxycytidine, three thymidine and two deoxyguanidine residues connected by 3'->5' phosphodiester linkages in the sequence CTGCCTTCAG. It can exist as a hairpin structure, 5'-d [CTG(CCTT)CAG]-3', consisting of a four-nucleotide loop (CCTT) with a stem of three base-pairs, C-G, T-A and G-C. It is also related to or classified as single-stranded DNA oligonucleotide .


The molecule <smiles>CS(O)(=O)=O.Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C</smiles> <smiles>CS(O)(=O)=O.Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C</smiles> is A methanesulfonate (mesylate) salt prepared from equimolar amounts of nelfinavir and methanesulfonic acid. It is used for treatment of HIV and also exhibits some anticancer properties. It has the role of antineoplastic agent . It has the role of HIV protease inhibitor . It is also related to or classified as methanesulfonate salt .


The molecule <smiles>Oc1ccc(C=CC(=O)N[C@H]2CCOC2=O)cc1</smiles> <smiles>Oc1ccc(C=CC(=O)N[C@H]2CCOC2=O)cc1</smiles> is an N-acyl-L-homoserine lactone having 4-coumaroyl as the acyl substituent. It has the role of metabolite . It has the role of signalling molecule . It is also related to or classified as N-acyl-L-homoserine lactone  .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]4OCCCCCN)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]4OCCCCCN)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A pentasaccharide derivative consisting of an alpha-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-2 an alpha-L-rhamnosyl-(1->3)-[alpha-L-rhamnosyl-(1->3)-beta-D-glucosyl-(1->4)]-alpha-D-glucosyl branched tetrasaccharide unit. It is also related to or classified as glycoside  . It is also related to or classified as pentasaccharide derivative .


The molecule <smiles>CC(=O)N[C@H]1[C@@H](O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]1CO)O[C@H]1[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OCCCCCN)[C@H]2O)[C@H](NC(C)=O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@@H](O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]1CO)O[C@H]1[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OCCCCCN)[C@H]2O)[C@H](NC(C)=O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A hexasaccharide derivative consisting of an alpha-D-mannosyl residue beta-linked to a 5-aminopentyl group and which carries at O-3 an beta-D-glucosyl-(1->3)-[beta-D-glucosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-D-glucosyl-(1->4)]-N-acetyl-beta-D-galactosaminyl branched pentasaccharide unit. It is also related to or classified as hexasaccharide derivative .


The molecule <smiles>O=C(O[C@](COC(=O)CCCCCCCCCCC)(COP(OCC[N+](C)(C)C)(=O)[O-])[H])CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC</smiles> <smiles>O=C(O[C@](COC(=O)CCCCCCCCCCC)(COP(OCC[N+](C)(C)C)(=O)[O-])[H])CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC</smiles> is A 1,2-diacyl-sn-glycero-3-phosphocholine in which the two acyl substituents at positions 1 and 2 are specified as lauroyl and arachidonoyl respectively. It is also related to or classified as 1-acyl-2-arachidonoyl-sn-glycero-3-phosphocholine  . It is also related to or classified as dodecanoate ester  .


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A 1-acyl-2-arachidonoyl-sn-glycero-3-phosphate(2-) in which the 1-acyl substituent is specified as oleoyl. Its functional parent is arachidonic acid . Its functional parent is oleic acid . It is a conjugate acid of 1-oleoyl-2-arachidonoyl-sn-glycero-3-phosphate(2-) . It is also related to or classified as 1-acyl-2-arachidonoyl-sn-glycero-3-phosphate  .


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A phosphatidylethanolamine 38:5 obtained by transfer of a proton from the amino to the phosphate group of 1-oleoyl-2-arachidonoyl-sn-glycerol-3-phosphoethanolamine. It is also related to or classified as phosphatidylethanolamine 38:5 zwitterion  .


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[NH3+]</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[NH3+]</smiles> is A 1-acyl-sn-glycero-3-phosphoethanolamine zwitterion obtained by transfer of a proton from the amino to the phosphate group of 1-oleoyl-sn-glycero-3-phosphoethanolamine. It is also related to or classified as oleoyl-sn-glycero-3-phosphoethanolamine zwitterion  . It is also related to or classified as 1-acyl-sn-glycero-3-phosphoethanolamine zwitterion  . It is also related to or classified as lysophosphatidylethanolamine zwitterion 18:1  .


The molecule <smiles>Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C</smiles> <smiles>Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C</smiles> is an aryl sulfide that is used (as its mesylate salt) for treatment of HIV and also exhibits some anticancer properties. It has the role of antineoplastic agent . It has the role of HIV protease inhibitor .   It is also related to or classified as phenols  . It is also related to or classified as secondary alcohol  . It is also related to or classified as benzamides , organic heterobicyclic compound , aryl sulfide , tertiary amino compound .


The molecule <smiles>CC(=O)N[C@H]1[C@@H](O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]1CO)O[C@H]1[C@@H](CO)O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)[C@H](NC(C)=O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@@H](O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]1CO)O[C@H]1[C@@H](CO)O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)[C@H](NC(C)=O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is an amino hexasaccharide comprising beta-D-glucose, N-acetyl-beta-D-galactosamine, alpha-D-glucose, N-acetyl-beta-D-galactosamine and alpha-D-mannose residues in (1->3), (1->4), (1->4) and (1->3) sequence, to the N-acetyl-beta-D-galactosamine residue contiguous to the reducing-end mannose residue of which is also linked (1->3) a further beta-D-glucose residue. It is also related to or classified as amino hexasaccharide .


The molecule <smiles>O([C@@H](COP(=O)(OCC[NH3+])[O-])COC(CCCCCCC/C=C\CCCCCCCC)=O)C(CCCCCCC/C=C\C/C=C\CCCCC)=O</smiles> <smiles>O([C@@H](COP(=O)(OCC[NH3+])[O-])COC(CCCCCCC/C=C\CCCCCCCC)=O)C(CCCCCCC/C=C\C/C=C\CCCCC)=O</smiles> is A phosphatidylethanolamine 36:3 obtained by transfer of a proton from the amino to the phosphate group of 1-oleoyl-2-linoleoyl-sn-glycerol-3-phosphoethanolamine. It is also related to or classified as phosphatidylethanolamine 36:3 zwitterion  .


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](COP(O)(=O)OC[C@H]2O[C@H](O[C@H]3[C@H](O)[C@@H](COP(O)(=O)OCCCCCN)O[C@H](O[C@H](CO)C(O)=O)[C@@H]3O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O)O[C@H](O[C@H](CO)C(O)=O)[C@@H]1O</smiles> <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](COP(O)(=O)OC[C@H]2O[C@H](O[C@H]3[C@H](O)[C@@H](COP(O)(=O)OCCCCCN)O[C@H](O[C@H](CO)C(O)=O)[C@@H]3O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O)O[C@H](O[C@H](CO)C(O)=O)[C@@H]1O</smiles> is A dimeric disaccharide derivative formed from 2-N-acetyl-alpha-D-glucosaminopyranosyl-(1->3)-2-N-acetyl-6-(5-aminopentyl phosphoryl)-alpha-D-glucosaminopyranosyl-(1->2)-(2R)-3-hydroxypropanoate. It is also related to or classified as disaccharide derivative .


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](COP(O)(=O)OCCCCCN)O[C@H](O[C@H](CO)C(O)=O)[C@@H]1O</smiles> <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](COP(O)(=O)OCCCCCN)O[C@H](O[C@H](CO)C(O)=O)[C@@H]1O</smiles> is A disaccharide derivative consisting of an N-acetyl-alpha-D-glucosaminyl residue linked (1->3) to an alpha-D-glucoside residue, the anomeric carbon of which is linked to O-2 of D-glyceric acid and the O-6 of which is connecteded via a phospho linkage to a 5-aminopentyl group. It is also related to or classified as disaccharide derivative .


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@H](O)[C@H]1O</smiles> <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@H](O)[C@H]1O</smiles> is A glycosylglucose in which the glycosyl moiety is L-rhamnose linked alpha to C-3 of beta-D-glucose. It is also related to or classified as glycosylglucose .


The molecule <smiles>O(C(=O)CCCCCCC/C=C\CCCCCCCC)[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[NH3+]</smiles> <smiles>O(C(=O)CCCCCCC/C=C\CCCCCCCC)[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[NH3+]</smiles> is A phosphatidylethanolamine 36:2 obtained by transfer of a proton from the amino to the phosphate group of 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine. It is also related to or classified as phosphatidylethanolamine 36:2 zwitterion  .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@H](O[C@H]4[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]4O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@H](O[C@H]4[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]4O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A branched pentasaccharide consisting of alpha-L-rhamnose, beta-D-glucose and two alpha-D-glucose residues in (1->3), (1->4) and (1->2) sequence, to the non-reducing-end glucose residue of which is also linked (1->3) an alpha-L-rhamnose residue. It is also related to or classified as pentasaccharide .


The molecule <smiles>[H][C@@]1(CCCCN1)CC(=O)C[C@@]1([H])CCCCN1</smiles> <smiles>[H][C@@]1(CCCCN1)CC(=O)C[C@@]1([H])CCCCN1</smiles> is A piperidine alkaloid that is piperidine substituted by a 2-oxo-3-[(2R)-piperidin-2-yl]propyl group at position 2. It has the role of plant metabolite . It is also related to or classified as ketone  . It is also related to or classified as piperidine alkaloid .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(O)(=O)OCCCCCN)O[C@@H]1O[C@H]1[C@H](O)[C@@H](COP(O)(=O)OCCCCCN)O[C@H](O[C@H](CO)C(O)=O)[C@@H]1NC(C)=O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(O)(=O)OCCCCCN)O[C@@H]1O[C@H]1[C@H](O)[C@@H](COP(O)(=O)OCCCCCN)O[C@H](O[C@H](CO)C(O)=O)[C@@H]1NC(C)=O</smiles> is A disaccharide derivative comprising two N-acetyl-alpha-D-glucosamine residues linked (1->3), with a 6-aminopentylphospho group linked to each O-6 and with the anomeric carbon at the reducing end linked (1->2) to the O-2 of D-glyceric acid. It is also related to or classified as disaccharide derivative .


The molecule <smiles>O=C(O[C@](COC(=O)CCCCCCCCCCCCCCCCCCC)(COP(OCC[N+](C)(C)C)(=O)[O-])[H])CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC</smiles> <smiles>O=C(O[C@](COC(=O)CCCCCCCCCCCCCCCCCCC)(COP(OCC[N+](C)(C)C)(=O)[O-])[H])CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC</smiles> is A phosphatidylcholine 40:4 in which the two acyl substituents at positions 1 and 2 are specified as icosanoyl and arachidonoyl respectively. Its functional parent is icosanoic acid . It is also related to or classified as phosphatidylcholine 40:4  . It is also related to or classified as 1-acyl-2-arachidonoyl-sn-glycero-3-phosphocholine  .


The molecule <smiles>CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(O)=O</smiles> <smiles>CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(O)=O</smiles> is A dipeptide formed from L-tyrosine and L-leucine residues. It has the role of metabolite . It is also related to or classified as dipeptide  .


The molecule <smiles>CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(O)=O</smiles> <smiles>CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(O)=O</smiles> is A dipeptide formed from L-tyrosine and L-isoleucine residues. It has the role of metabolite . It is also related to or classified as dipeptide  .


The molecule <smiles>NCCCC[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(O)=O</smiles> <smiles>NCCCC[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(O)=O</smiles> is A dipeptide formed from L-tyrosine and L-lysine residues. It has the role of metabolite . It is also related to or classified as dipeptide  .


The molecule <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)c([C@H]2OC[C@H](O)[C@H](O)[C@H]2O)c2oc(cc(=O)c2c1O)-c1ccc(O)c(O)c1</smiles> <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)c([C@H]2OC[C@H](O)[C@H](O)[C@H]2O)c2oc(cc(=O)c2c1O)-c1ccc(O)c(O)c1</smiles> is A flavone C-glycoside that is flavone substituted by hydroxy groups at positions 5, 7, 3' and 4' and a beta-D-glucopyranosyl and a beta-L-arabinopyranosyl residue via C-glycosidic linkages at positions 6 and 8 respectively. It has the role of plant metabolite . Its functional parent is flavone . It is also related to or classified as tetrahydroxyflavone  . It is also related to or classified as flavone C-glycoside .


The molecule <smiles>CCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C</smiles> <smiles>CCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C</smiles> is A 1-O-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as lauroyl (dodecanoyl). It is also related to or classified as 1-O-acyl-sn-glycero-3-phosphocholine  . It is also related to or classified as dodecanoate ester  .


The molecule <smiles>CC(C)[C@H](N)C(=O)N[C@@H](C)C(O)=O</smiles> <smiles>CC(C)[C@H](N)C(=O)N[C@@H](C)C(O)=O</smiles> is A dipeptide formed from L-valine and L-alanine residues. It has the role of metabolite . It is also related to or classified as dipeptide  .


The molecule <smiles>CC(C)[C@H](N)C(=O)N[C@@H](CC(O)=O)C(O)=O</smiles> <smiles>CC(C)[C@H](N)C(=O)N[C@@H](CC(O)=O)C(O)=O</smiles> is A dipeptide formed from L-valine and L-aspartic acid residues. It has the role of metabolite . It is also related to or classified as dipeptide  .


The molecule <smiles>CC(C)[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(O)=O</smiles> <smiles>CC(C)[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(O)=O</smiles> is A dipeptide formed from L-valine and L-glutamine residues. It has the role of metabolite . It is also related to or classified as dipeptide  .


The molecule <smiles>N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(O)=O</smiles> <smiles>N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(O)=O</smiles> is A dipeptide formed from L-tyrosine and L-phenylalanine residues. It has the role of metabolite . It is also related to or classified as dipeptide  .


The molecule <smiles>CC(C)C[C@H](NC(=O)[C@@H](N)C(C)C)C(O)=O</smiles> <smiles>CC(C)C[C@H](NC(=O)[C@@H](N)C(C)C)C(O)=O</smiles> is A dipeptide formed from L-valine and L-leucine residues. It has the role of metabolite . It is also related to or classified as dipeptide  .


The molecule <smiles>CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(O)=O</smiles> <smiles>CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(O)=O</smiles> is A dipeptide formed from L-valine and L-phenylalanine residues. It has the role of metabolite . It is also related to or classified as dipeptide  .


The molecule <smiles>CC(C)[C@H](N)C(=O)N[C@@H](CCCCN)C(O)=O</smiles> <smiles>CC(C)[C@H](N)C(=O)N[C@@H](CCCCN)C(O)=O</smiles> is A dipeptide formed from L-valine and L-lysine residues. It has the role of metabolite . It is also related to or classified as dipeptide  .


The molecule <smiles>N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O</smiles> <smiles>N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O</smiles> is A dipeptide formed from L-tyrosine and L-tryptophan residues. It has the role of metabolite . It is also related to or classified as dipeptide  .


The molecule <smiles>CC[C@H](C)[C@H](NC(=O)[C@@H](N)C(C)C)C(O)=O</smiles> <smiles>CC[C@H](C)[C@H](NC(=O)[C@@H](N)C(C)C)C(O)=O</smiles> is A dipeptide formed from L-valine and L-isoleucine residues. It has the role of metabolite . It is also related to or classified as dipeptide  .


The molecule <smiles>O(C[C@@H](C(=O)[O-])[NH3+])P(=O)(OC[C@@H](COC(CCCCCCCCCCCCCCC)=O)O)[O-]</smiles> <smiles>O(C[C@@H](C(=O)[O-])[NH3+])P(=O)(OC[C@@H](COC(CCCCCCCCCCCCCCC)=O)O)[O-]</smiles> is A 1-acyl-sn-glycero-3-phosphoserine(1-) that is the conjugate base of 1-palmitoyl-sn-glycero-3-phosphoserine. It is also related to or classified as 1-acyl-sn-glycero-3-phosphoserine(1-)  . It is also related to or classified as lysophosphatidylserine 16:0(1-)  .


The molecule <smiles>CSCC[C@H](NC(=O)[C@@H](N)C(C)C)C(O)=O</smiles> <smiles>CSCC[C@H](NC(=O)[C@@H](N)C(C)C)C(O)=O</smiles> is A dipeptide formed from L-valine and L-methionine residues. It has the role of metabolite . It is also related to or classified as dipeptide  .


The molecule <smiles>CC(C)[C@H](N)C(=O)N[C@@H](CO)C(O)=O</smiles> <smiles>CC(C)[C@H](N)C(=O)N[C@@H](CO)C(O)=O</smiles> is A dipeptide formed from L-valine and L-serine residues. It has the role of metabolite . It is also related to or classified as dipeptide  .


The molecule <smiles>CC(C)[C@H](N)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> <smiles>CC(C)[C@H](N)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> is A dipeptide formed from L-valine and L-glutamic acid residues. It has the role of metabolite . It is also related to or classified as dipeptide  .


The molecule <smiles>C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(CCCCCCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCC</smiles> <smiles>C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(CCCCCCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCC</smiles> is A phosphatidylcholine 28:0 in which the two acyl substituents at positions 1 and 2 are specified as lauroyl and palmitoyl respectively. It is also related to or classified as phosphatidylcholine 28:0  . It is also related to or classified as 1-acyl-2-hexadecanoyl-sn-glycero-3-phosphocholine  . It is also related to or classified as dodecanoate ester  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC</smiles> is A phosphatidylcholine 28:0 in which the two acyl substituents at positions 1 and 2 are specified as palmitoyl and lauroyl respectively. Its functional parent is hexadecanoic acid . It is also related to or classified as phosphatidylcholine 28:0  . It is also related to or classified as dodecanoate ester  .


The molecule <smiles>C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(CCCCCCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCCCCCC</smiles> <smiles>C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(CCCCCCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCCCCCC</smiles> is A phosphatidylcholine 34:0 in which the two acyl substituents at positions 1 and 2 are specified as stearoyl and palmitoyl respectively. Its functional parent is octadecanoic acid . It is also related to or classified as phosphatidylcholine 34:0  . It is also related to or classified as 1-acyl-2-hexadecanoyl-sn-glycero-3-phosphocholine  .


The molecule <smiles>CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C(C)C)C(O)=O</smiles> <smiles>CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C(C)C)C(O)=O</smiles> is A tripeptide formed from L-valine, L-tyrosine and L-valine residues joined in sequence. It has the role of metabolite . It is also related to or classified as tripeptide  .


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]2Oc2cc(O)c3C(=O)C[C@H](Oc3c2)c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2cc(O)c3C(=O)C[C@H](Oc3c2)c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O</smiles> is A flavanone glycoside that is  eriodictyol substituted by a 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has the role of plant metabolite . Its functional parent is eriodictyol . It is also related to or classified as 4'-hydroxyflavanones  . It is also related to or classified as neohesperidoside  . It is also related to or classified as trihydroxyflavanone , flavanone glycoside , disaccharide derivative .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A phosphatidylserine 36:4 that is the conjugate base of 1-palmitoyl-2-arachidonoyl-sn-glycero-3-phospho-L-serine, in which the carboxy and phosphate groups are anionic and the amino group is cationic. It is also related to or classified as phosphatidylserine 36:4(1-)  .


The molecule <smiles>CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(O)=O</smiles> <smiles>CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(O)=O</smiles> is A dipeptide formed from L-tyrosine and L-valine residues. It has the role of metabolite . It is also related to or classified as dipeptide  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> is A phosphatidylserine 34:2 that is the conjugate base of 1-palmitoyl-2-linoleoyl-sn-glycero-3-phospho-L-serine, in which the carboxy and phosphate groups are anionic and the amino group is cationic. It is also related to or classified as phosphatidylserine 34:2(1-)  .


The molecule <smiles>[Cl-].COc1cc(ccc1O)-c1[o+]c2cc(O)cc(O)c2cc1O</smiles> <smiles>[Cl-].COc1cc(ccc1O)-c1[o+]c2cc(O)cc(O)c2cc1O</smiles> is an anthocyanidin chloride that has peonidin as the cationic component. It has the role of antioxidant . It has the role of metabolite . It has the role of antineoplastic agent . It has the role of apoptosis inducer . It is also related to or classified as anthocyanidin chloride  .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[NH3+]</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[NH3+]</smiles> is A 1-acyl-sn-glycero-3-phosphoethanolamine zwitterion obtained by transfer of a proton from the amino to the phosphate group of 1-stearoyl-sn-glycero-3-phosphoethanolamine. It is also related to or classified as 1-acyl-sn-glycero-3-phosphoethanolamine zwitterion  . It is also related to or classified as lysophosphatidylethanolamine zwitterion 18:0  .


The molecule <smiles>CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(s1)-c1ccnc(N)n1</smiles> <smiles>CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(s1)-c1ccnc(N)n1</smiles> is an organofluorine compound and antineoplastic agent, used as its mesylate salt in treatment of metastatic melanoma. It has the role of anticoronaviral agent . It has the role of antineoplastic agent . It has the role of B-Raf inhibitor . It is also related to or classified as sulfonamide  . It is also related to or classified as organofluorine compound  . It is also related to or classified as aminopyrimidine , 1,3-thiazoles .


The molecule <smiles>[Cl-].COc1cc(cc(O)c1O)-c1[o+]c2cc(O)cc(O)c2cc1O</smiles> <smiles>[Cl-].COc1cc(cc(O)c1O)-c1[o+]c2cc(O)cc(O)c2cc1O</smiles> is an anthocyanidin chloride that has petunidin as the cationic component. It has the role of metabolite . It is also related to or classified as anthocyanidin chloride  .


The molecule <smiles>[H][C@](C)(NC(=O)[C@@]([H])(NC(=O)c1nc(nc(N)c1C)[C@H](CC(N)=O)NC[C@H](N)C(N)=O)[C@@]([H])(O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]1O)c1c[nH]cn1)[C@@H](O)[C@H](C)C(=O)N[C@@]([H])([C@@H](C)O)C(=O)NCCC1=N[C@]([H])(CS1)c1nc(cs1)C(=O)NCCCCNC(N)=N</smiles> <smiles>[H][C@](C)(NC(=O)[C@@]([H])(NC(=O)c1nc(nc(N)c1C)[C@H](CC(N)=O)NC[C@H](N)C(N)=O)[C@@]([H])(O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]1O)c1c[nH]cn1)[C@@H](O)[C@H](C)C(=O)N[C@@]([H])([C@@H](C)O)C(=O)NCCC1=N[C@]([H])(CS1)c1nc(cs1)C(=O)NCCCCNC(N)=N</smiles> is A glycopeptide originally isolated from the bacterium Streptomyces verticillus which contains a (4'R)-4',5'-dihydro-2,4'-bi-1,3-thiazole-2',4-diyl moiety with a a 4-guanidylbutylaminocarbonyl group attached to the 4-position of the terminal thiazole ring. Like all phleomycins, phleomycin D1 can form complexes with redox-active metals such as Co, Cu, and Fe. It has the role of antimicrobial agent . It has the role of antibacterial agent . It has the role of antineoplastic agent . It has the role of antifungal agent . It has the role of bacterial metabolite .  It is also related to or classified as glycopeptide  . It is also related to or classified as chelate-forming peptide , guanidines , bi-1,3-thiazole , disaccharide derivative .


The molecule <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](OC)[C@@H]1OC(C)=O</smiles> <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](OC)[C@@H]1OC(C)=O</smiles> is A cardenolide glycoside that is the 2'-acetyl derivative of neriifolin. It has the role of metabolite . It has the role of antineoplastic agent . Its functional parent is neriifolin .  It is also related to or classified as acetate ester  . It is also related to or classified as cardenolide glycoside , monosaccharide derivative .


The molecule <smiles>OCc1cc(ccc1O)[C@@H](O)CNCCCCCCOCCOCc1c(Cl)cccc1Cl</smiles> <smiles>OCc1cc(ccc1O)[C@@H](O)CNCCCCCCOCCOCc1c(Cl)cccc1Cl</smiles> is an dichlorobenzene derivative that is used in the form of its trifenate salt for treatment of chronic obstructive pulmonary disease. It has the role of beta-adrenergic agonist . It has the role of bronchodilator agent .  It is also related to or classified as dichlorobenzene  . It is also related to or classified as ether  . It is also related to or classified as phenols  . It is also related to or classified as benzyl alcohols , secondary amino compound .


The molecule <smiles>CS(O)(=O)=O.CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(s1)-c1ccnc(N)n1</smiles> <smiles>CS(O)(=O)=O.CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(s1)-c1ccnc(N)n1</smiles> is A methanesulfonate (mesylate) salt prepared from equimolar amounts of dabrafenib and methanesulfonic acid. Used for treatment of metastatic melanoma. It has the role of antineoplastic agent . It has the role of B-Raf inhibitor . It is also related to or classified as methanesulfonate salt .


The molecule <smiles>OCc1cc(ccc1O)[C@@H](O)C[NH2+]CCCCCCOCCOCc1c(Cl)cccc1Cl</smiles> <smiles>OCc1cc(ccc1O)[C@@H](O)C[NH2+]CCCCCCOCCOCc1c(Cl)cccc1Cl</smiles> is an organic cation that is the conjugate acid of vilanterol, obtained by protonation of the secondary amino group. It is a conjugate acid of vilanterol . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>OC1O[C@H](COP([O-])([O-])=O)[C@@H](O)C(=O)[C@H]1O</smiles> <smiles>OC1O[C@H](COP([O-])([O-])=O)[C@@H](O)C(=O)[C@H]1O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 3-dehydro-D-glucose-6-phosphate. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>COc1cccc(C=NNc2ccccn2)c1O</smiles> <smiles>COc1cccc(C=NNc2ccccn2)c1O</smiles> is A hydrazone obtained by formal condensation of the carbonyl group of 2-hydroxy-3-methoxybenzaldehyde with 2-hydrazinopyridine. It has the role of chelator . Its functional parent is salicylaldehyde .  It is also related to or classified as phenols  .  It is also related to or classified as hydrazone  . It is also related to or classified as pyridines , aromatic ether .


The molecule <smiles>[NH3+][C@H]1[C@H](O)[C@@H](CO)O[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]2O)[C@@H]1O</smiles> <smiles>[NH3+][C@H]1[C@H](O)[C@@H](CO)O[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]2O)[C@@H]1O</smiles> is an organic cation obtained by protonation of the two amino groups of 3,3'-neotrehalosadiamine. It is a conjugate acid of 3,3'-neotrehalosadiamine . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>[H][C@]1(O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)Oc1c[nH]c2ccc(Br)c(Cl)c12</smiles> <smiles>[H][C@]1(O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)Oc1c[nH]c2ccc(Br)c(Cl)c12</smiles> is an indolyl carbohydrate that is the beta-D-galactoside of 3-hydroxy-1H-indole in which the indole moiety is substituted at positions 4 and 5 by chlorine and bromine, respectively. It is used to test for the presence of an enzyme, beta-galactosidase, which cleaved the glycosidic bond to give 5-bromo-4-chloro-3-hydroxy-1H-indole, which immediately dimerises to give an intensely blue product. It has the role of chromogenic compound .  It is also related to or classified as beta-D-galactoside  . It is also related to or classified as organochlorine compound  . It is also related to or classified as organobromine compound  . It is also related to or classified as indolyl carbohydrate , D-aldohexose derivative .


The molecule <smiles>CC(=NNC(N)=O)c1cc(CNC(=O)CCl)cs1</smiles> <smiles>CC(=NNC(N)=O)c1cc(CNC(=O)CCl)cs1</smiles> is A semicarbazone obtained by formal condensation of the keto group of N-[(5-acetyl-3-thienyl)methyl]-2-chloroacetamide with the hydrazino group of semicarbazide. Its functional parent is chloroacetic acid . Its functional parent is semicarbazide .  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as organochlorine compound  .  It is also related to or classified as semicarbazone  . It is also related to or classified as thiophenes , ureas .


The molecule <smiles>COc1cc2C[C@H]3COC(=O)[C@@H]3Cc3c(OC)c(OC)c(OC)cc3-c2cc1OC</smiles> <smiles>COc1cc2C[C@H]3COC(=O)[C@@H]3Cc3c(OC)c(OC)c(OC)cc3-c2cc1OC</smiles> is Neoisostegane. It is also related to or classified as lactone  . It is also related to or classified as lignan  .


The molecule <smiles>Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)O2)c(=O)[nH]c1=O</smiles> <smiles>Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)O2)c(=O)[nH]c1=O</smiles> is an oligonucleotide composed of three deoxythymidylic acid residues connected by 3'->5' phosphodiester linkages. It is also related to or classified as oligonucleotide  .


The molecule <smiles>Nc1ccc(Cl)cc1O</smiles> <smiles>Nc1ccc(Cl)cc1O</smiles> is phenol carrying amino and chloro substituents at positions 2 and 5 respectively. It is part of the degradation pathway of 4-chloronitrobenzene, CHEBI:34399. It is also related to or classified as phenols  . It is also related to or classified as primary amino compound , monochlorobenzenes .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A phosphatidylethanolamine 36:1 zwitterion obtained by transfer of a proton from the amino to the phosphate group of 1-stearoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine. It is also related to or classified as 1-stearoyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion  . It is also related to or classified as phosphatidylethanolamine 36:1 zwitterion  .


The molecule <smiles>OC(=O)C(c1ccccc1)(c1ccccc1)c1ccccc1.OCc1cc(ccc1O)[C@@H](O)CNCCCCCCOCCOCc1c(Cl)cccc1Cl</smiles> <smiles>OC(=O)C(c1ccccc1)(c1ccccc1)c1ccccc1.OCc1cc(ccc1O)[C@@H](O)CNCCCCCCOCCOCc1c(Cl)cccc1Cl</smiles> is A triphenylacetate salt obtained by combining vilanterol with one equivalent of  triphenylacetic acid. Used in combination with fluticasone furoate for treatment of bronchospasm associated with chronic obstructive pulmonary disease. It has the role of beta-adrenergic agonist . It has the role of bronchodilator agent . It is also related to or classified as triphenylacetate salt .


The molecule <smiles>[O-][N+](=O)c1ccc(OC(=O)CN2C(=O)c3ccccc3C2=O)cc1</smiles> <smiles>[O-][N+](=O)c1ccc(OC(=O)CN2C(=O)c3ccccc3C2=O)cc1</smiles> is A carboxylic ester obtained by formal condensation of the carboxy group of phthalimidoacetic acid with the phenolic hydroxy group of 4-nitrophenol. Its functional parent is glycine . Its functional parent is 4-nitrophenol . Its functional parent is phthalimide . It is also related to or classified as carboxylic ester  .  It is also related to or classified as phthalimides  . It is also related to or classified as C-nitro compound .


The molecule <smiles>[H]C(=O)C(\Cl)=C/C=C(/[NH3+])C([O-])=O</smiles> <smiles>[H]C(=O)C(\Cl)=C/C=C(/[NH3+])C([O-])=O</smiles> is an amino acid zwitterion obtained by transfer of a proton from the amino to the carboxy group of 2-amino-5-chloro-cis,cis-muconic 6-semialdehyde. It is also related to or classified as amino-acid zwitterion , organic molecular entity .


The molecule <smiles>CC1=NN(C(=O)C1=C(C)NCc1ccccc1)c1ccc(Br)cc1Br</smiles> <smiles>CC1=NN(C(=O)C1=C(C)NCc1ccccc1)c1ccc(Br)cc1Br</smiles> is A ring assembly that is the 2-(2,4-dibromophenyl) derivative of 4-[1-(benzylamino)ethylidene]-5-methyl-2,4-dihydropyrazol-3-one. It is also related to or classified as organobromine compound  . It is also related to or classified as enamine  . It is also related to or classified as pyrazolone .


The molecule <smiles>C=1N(C(NC(C1[C@@H]2O[C@H](COP(O)(=O)O)[C@H]([C@H]2O)O)=O)=O)C</smiles> <smiles>C=1N(C(NC(C1[C@@H]2O[C@H](COP(O)(=O)O)[C@H]([C@H]2O)O)=O)=O)C</smiles> is A C-nucleoside phosphate consisting of N(1)-methylpseudouridine substituted at position 5' by a  monophosphate group. Its functional parent is pseudouridine . It is also related to or classified as C-nucleoside phosphate .


The molecule <smiles>CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])([O-])=O</smiles> <smiles>CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])([O-])=O</smiles> is A 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-oleoyl-2-lauroyl-sn-glycero-3-phosphate. It is also related to or classified as 1-acyl-2-dodecanoyl-sn-glycero-3-phosphate(2-)  .


The molecule <smiles>CCCCCC\C=C\CCCCCCCCC(O)=O</smiles> <smiles>CCCCCC\C=C\CCCCCCCCC(O)=O</smiles> is the trans-isomer of 10-heptadecenoic acid. It is also related to or classified as 10-heptadecenoic acid  .


The molecule <smiles>Cn1c(=N)ccn([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c1=O</smiles> <smiles>Cn1c(=N)ccn([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c1=O</smiles> is A pyrimidine ribonucleoside 5'-monophosphate having N(3)-methylcytosine as the nucleobase. Its functional parent is cytidine 5'-monophosphate . It is also related to or classified as pyrimidine ribonucleoside 5'-monophosphate .


The molecule <smiles>Cc1oc2cc(OCC(=O)Oc3ccc4c(C)cc(=O)oc4c3)ccc2c(=O)c1-c1ccc2OCCOc2c1</smiles> <smiles>Cc1oc2cc(OCC(=O)Oc3ccc4c(C)cc(=O)oc4c3)ccc2c(=O)c1-c1ccc2OCCOc2c1</smiles> is A carboxylic ester obtained by formal condensation of that carboxy group of {[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxochromen-7-yl]oxy}acetic acid with the hydroxy group of 7-hydroxy-4-methylchromen-2-one.   It is also related to or classified as carboxylic ester  . It is also related to or classified as chromones , coumarins , benzodioxine .


The molecule <smiles>CCCCC\C=C\C\C=C\CCCCCCCC(O)=O</smiles> <smiles>CCCCC\C=C\C\C=C\CCCCCCCC(O)=O</smiles> is an octadecadienoic acid containing two E (trans) double bonds at positions 9 and 12. It has the role of metabolite . It is also related to or classified as octadecadienoic acid , omega-6 fatty acid .


The molecule <smiles>CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])([O-])=O</smiles> <smiles>CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])([O-])=O</smiles> is A 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-oleoyl-2-nonadecanoyl-sn-glycero-3-phosphate. It is also related to or classified as 1-oleoyl-2-acyl-sn-glycero-3-phosphate(2-)  . It is also related to or classified as 1,2-diacyl-sn-glycerol 3-phosphate(2-)  .


The molecule <smiles>CCCCCC\C=C/CCCCCCCCC(O)=O</smiles> <smiles>CCCCCC\C=C/CCCCCCCCC(O)=O</smiles> is the cis-isomer of 10-heptadecenoic acid. It has the role of plant metabolite . It is a conjugate acid of (10Z)-heptadecenoate . It is also related to or classified as 10-heptadecenoic acid  .


The molecule <smiles>CCCC\C=C\CCCCCCCCC(O)=O</smiles> <smiles>CCCC\C=C\CCCCCCCCC(O)=O</smiles> is the trans-isomer of pentadec-10-enoic acid. It is also related to or classified as 10-pentadecenoic acid  .


The molecule <smiles>CCCCCC\C=C/CCCCCCCCC(=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> <smiles>CCCCCC\C=C/CCCCCCCCC(=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 lysophosphatidyl-1D-myo-inositol(1-) obtained by deprotonation of the phosphate OH group of 1-(10Z)-heptadecenoyl-sn-glycero-3-phospho-1D-myo-inositol. It is also related to or classified as 1-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-)  .


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCCCC\C=C/CCCCCC</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCCCC\C=C/CCCCCC</smiles> is A 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-oleoyl-2-(11Z)-octadecenoyl-sn-glycero-3-phosphate. It is also related to or classified as 1-oleoyl-2-acyl-sn-glycero-3-phosphate(2-)  . It is also related to or classified as 1,2-diacyl-sn-glycerol 3-phosphate(2-)  .


The molecule <smiles>C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(CCCCCCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCC</smiles> <smiles>C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(CCCCCCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCC</smiles> is A phosphatidylcholine 30:0 in which the phosphatidyl acyl groups at positions 1 and 2 are myristoyl (tetradecanoyl) and palmitoyl (hexadecanoyl) respectively. It has the role of mouse metabolite . It is also related to or classified as phosphatidylcholine 30:0  . It is also related to or classified as 1-acyl-2-hexadecanoyl-sn-glycero-3-phosphocholine  . It is also related to or classified as tetradecanoate ester  .


The molecule <smiles>CCCCCCCCCCC\C=C/CCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])([O-])=O</smiles> <smiles>CCCCCCCCCCC\C=C/CCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])([O-])=O</smiles> is A 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-oleoyl-2-(6Z)-octadecenoyl-sn-glycero-3-phosphate. It is also related to or classified as 1-oleoyl-2-acyl-sn-glycero-3-phosphate(2-)  . It is also related to or classified as 1,2-diacyl-sn-glycerol 3-phosphate(2-)  .


The molecule <smiles>CCCCCC\C=C/CCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCC\C=C/CCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is 1-acyl-2-arachidonoyl-sn-glycero-3-phospho-D-myo-inositol(1-) in which the 1-acyl group is specified as (10Z)-heptadecenoyl. It is also related to or classified as 1-acyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol(1-)  . It is also related to or classified as organic molecular entity .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)N[C@H](CN1CCOCC1)[C@H](O)c1ccccc1</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)N[C@H](CN1CCOCC1)[C@H](O)c1ccccc1</smiles> is an N-[1-hydroxy-3-(morpholin-4-yl)-1-phenylpropan-2-yl]hexadecanamide in which both stereocentres have R configuration. It has the role of EC 2.4.1.80 (ceramide glucosyltransferase) inhibitor . It is also related to or classified as N-[1-hydroxy-3-(morpholin-4-yl)-1-phenylpropan-2-yl]hexadecanamide  .


The molecule <smiles>[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(O)=O</smiles> <smiles>[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(O)=O</smiles> is A C13 straight-chain saturated fatty acid where the aliphatic hydrogens have been replaced by deuterium atoms. Its functional parent is tridecanoic acid . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as straight-chain saturated fatty acid , deuterated fatty acid .


The molecule <smiles>CCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of nonadecanoyl-CoA. It is also related to or classified as saturated fatty acyl-CoA(4-)  . It is also related to or classified as long-chain fatty acyl-CoA(4-)  .


The molecule <smiles>CCCCCC\C=C/CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCC\C=C/CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is an octadecenoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (11Z)-octadecenoyl-CoA. It is also related to or classified as octadecenoyl-CoA(4-)  . It is also related to or classified as (11Z)-Delta(11)-fatty acyl-CoA(4-)  .


The molecule <smiles>[H]C(CCCC)=C([H])CCCCCCCCC(O)=O</smiles> <smiles>[H]C(CCCC)=C([H])CCCCCCCCC(O)=O</smiles> is A pentadecenoic acid having its double bond in the 10-position. It is also related to or classified as pentadecenoic acid .


The molecule <smiles>C([C@H](CC(C)C)NC([C@H](CC(C)C)NC([C@H](CC(C)C)NC(=O)OCC1=CC=CC=C1)=O)=O)(=O)[H]</smiles> <smiles>C([C@H](CC(C)C)NC([C@H](CC(C)C)NC([C@H](CC(C)C)NC(=O)OCC1=CC=CC=C1)=O)=O)(=O)[H]</smiles> is A tripeptide that is L-leucyl-L-leucyl-L-leucine in which the C-terminal carboxy group has been reduced to the corresponding aldehyde and the N-terminal amino group is protected as its benzyloxycarbonyl derivative. It has the role of proteasome inhibitor .   It is also related to or classified as tripeptide  . It is also related to or classified as amino aldehyde , carbamate ester .


The molecule <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)c([C@H]2OC[C@H](O)[C@H](O)[C@H]2O)c2oc(cc(=O)c2c1O)-c1ccc(O)cc1</smiles> <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)c([C@H]2OC[C@H](O)[C@H](O)[C@H]2O)c2oc(cc(=O)c2c1O)-c1ccc(O)cc1</smiles> is A flavone C-glycoside that is  apigenin attached to a beta-D-glucopyranosyl and a beta-L-arabinopyranosyl residues at positions 6 and 8 respectively via C-glycosidic linkage. It has the role of plant metabolite . Its functional parent is apigenin . It is also related to or classified as dihydroxyflavone , flavone C-glycoside .


The molecule <smiles>CCCCC\C=C/C\C=C/CCCCCCCCCCCC(O)=O</smiles> <smiles>CCCCC\C=C/C\C=C/CCCCCCCCCCCC(O)=O</smiles> is A docosadienoic acid having two cis-double bonds at position 13 and 16 respectively. It has the role of metabolite . It is a conjugate acid of (13Z,16Z)-docosadienoate . It is also related to or classified as docosadienoic acid .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)N[C@@H](CN1CCOCC1)[C@@H](O)c1ccccc1</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)N[C@@H](CN1CCOCC1)[C@@H](O)c1ccccc1</smiles> is an N-[1-hydroxy-3-(morpholin-4-yl)-1-phenylpropan-2-yl]hexadecanamide in which both stereocentres have S configuration. It is also related to or classified as N-[1-hydroxy-3-(morpholin-4-yl)-1-phenylpropan-2-yl]hexadecanamide  .


The molecule <smiles>CCCCCCCCCCC\C=C/CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCCCCCCC\C=C/CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is an octadecenoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (6E)-octadecenoyl-CoA. It is also related to or classified as octadecenoyl-CoA(4-)  .


The molecule <smiles>COC(=O)CCC(O)=O</smiles> <smiles>COC(=O)CCC(O)=O</smiles> is A dicarboxylic acid monoester that is succinic acid in which one of the carboxy groups has been converted to its methyl ester. It is also related to or classified as hemisuccinate , dicarboxylic acid monoester .


The molecule <smiles>OC1O[C@H](COP(O)(O)=O)[C@@H](O)C(=O)[C@H]1O</smiles> <smiles>OC1O[C@H](COP(O)(O)=O)[C@@H](O)C(=O)[C@H]1O</smiles> is A ketohexose monophosphate that is 3-dehydro-D-glucose having the monophosphate group located at position 6. Its functional parent is D-glucopyranose . It is a conjugate acid of 3-dehydro-D-glucose-6-phosphate(2-) . It is also related to or classified as ketohexose monophosphate .


The molecule <smiles>COS([O-])(=O)=O.CN(C)C(=O)Oc1cccc(c1)[N+](C)(C)C</smiles> <smiles>COS([O-])(=O)=O.CN(C)C(=O)Oc1cccc(c1)[N+](C)(C)C</smiles> is neostigmine methyl sulfate. It has the role of EC 3.1.1.8 (cholinesterase) inhibitor . It is also related to or classified as arylammonium sulfate salt .


The molecule <smiles>CNCCc1ccc(OC)cc1</smiles> <smiles>CNCCc1ccc(OC)cc1</smiles> is A secondary amino compound that is tyramine in which the hydrogen of the phenolic hydroxy group has been replaced by a methyl group. It has the role of metabolite . Its functional parent is tyramine . Its functional parent is N-methyltyramine . Its functional parent is 4-methoxyphenylethylamine . It is also related to or classified as aromatic ether , secondary amino compound .


The molecule <smiles>Cc1cn([C@H]2C[C@H](OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3O)n3ccc(N)nc3=O)[C@@H](CO)O2)c(=O)[nH]c1=O</smiles> <smiles>Cc1cn([C@H]2C[C@H](OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3O)n3ccc(N)nc3=O)[C@@H](CO)O2)c(=O)[nH]c1=O</smiles> is A single-strand DNA oligonucleotide consisting of a thymidine residue phospho-linked 3'->5' to a deoxycytidine residue (PDB entry: 2OK0). It is also related to or classified as single-stranded DNA oligonucleotide .


The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)CO)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)CO)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) in which the 1- and 2-acyl groups are specified as myristoyl and oleoyl respectively; major species at pH 7.3. It is also related to or classified as phosphatidylglycerol 32:1(1-)  . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-)  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)NC(CN1CCOCC1)C(O)c1ccccc1</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)NC(CN1CCOCC1)C(O)c1ccccc1</smiles> is A fatty amide resulting from the formal condensation of palmitic acid with the primary amino group of 2-amino-3-(morpholin-4-yl)-1-phenylpropan-1-ol.   It is also related to or classified as secondary alcohol  . It is also related to or classified as benzyl alcohols , fatty amide , morpholines , tertiary amino compound .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCCCCCC</smiles> is A phosphatidylinositol 28:0 in which the phosphatidyl acyl groups at positions 1 and 2 are specified as palmitoyl (hexadecanoyl) and lauroyl (dodecanoyl) respectively. It is also related to or classified as 1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-)  . It is also related to or classified as phosphatidylinositol 28:0(1-)  .


The molecule <smiles>CC(O)C(N)=O</smiles> <smiles>CC(O)C(N)=O</smiles> is A monocarboxylic acid amide that is lactic acid in which the carboxylic acid group has been converted to the corresponding carboxamide. Its functional parent is rac-lactic acid . It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as secondary alcohol  .


The molecule <smiles>Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)O2)c(=O)[nH]c1=O</smiles> <smiles>Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)O2)c(=O)[nH]c1=O</smiles> is an oligonucleotide comprised of five thymidine residues connected via 3'->5' phosphodiester linkages. It is also related to or classified as oligonucleotide  .


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OCCN</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OCCN</smiles> is A 1-acyl-sn-glycero-3-phosphoethanolamine in which the 1-acyl group is specified as oleoyl. It has the role of human metabolite . Its functional parent is oleic acid . It is also related to or classified as 1-acyl-sn-glycero-3-phosphoethanolamine  .


The molecule <smiles>COc1ccc(cc1O)-c1oc2cc(OC)c(OC)c(O)c2c(=O)c1O</smiles> <smiles>COc1ccc(cc1O)-c1oc2cc(OC)c(OC)c(O)c2c(=O)c1O</smiles> is A trimethoxyflavone that is quercetagetin methylated at positions 4', 6 and 7. Its functional parent is quercetagetin .   It is also related to or classified as flavonols  . It is also related to or classified as trihydroxyflavone , trimethoxyflavone .


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)CO)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)CO)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) in which both acyl groups are specified as oleoyl. It is also related to or classified as phosphatidylglycerol 36:2(1-)  . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-)  .


The molecule <smiles>[H][C@@]12CCC3=C(O)C(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=O)CC[C@@]21[H]</smiles> <smiles>[H][C@@]12CCC3=C(O)C(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=O)CC[C@@]21[H]</smiles> is A 17-oxo steroid that is androst-4-ene-3,17-dione in which the hydrogen at position 4 is replaced by a hydroxy group. Formestane was the first selective, type I steroidal aromatase inhibitor, suppressing oestrogen production from anabolic steroids or prohormones. It was formerly used in the treatment of oestrogen-receptor positive breast cancer in post-meopausal women. As it has poor oral bioavailability, it had to be administered by (fortnightly) intramuscular injection. It fell out of use with the subsequent development of cheaper, orally active aromatase inhibitors. Formestane is listed by the World Anti-Doping Agency as a substance prohibited from use by athletes. It has the role of antineoplastic agent . It has the role of EC 1.14.14.14 (aromatase) inhibitor . It is also related to or classified as 17-oxo steroid  . It is also related to or classified as enol  .  It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as hydroxy steroid .


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as oleoyl and arachidonoyl respectively. Its functional parent is arachidonic acid . Its functional parent is oleic acid . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphoethanolamine  .


The molecule <smiles>Cc1ncc(n1CC(O)CCl)[N+]([O-])=O</smiles> <smiles>Cc1ncc(n1CC(O)CCl)[N+]([O-])=O</smiles> is A C-nitro compound that is 5-nitroimidazole in which the hydrogens at positions 1 and 2 are replaced by 3-chloro-2-hydroxypropyl and methyl groups, respectively. It is used in the treatment of susceptible protozoal infections and for the treatment of anaerobic bacterial infections. It has the role of antiamoebic agent . It has the role of antiinfective agent . It has the role of antiprotozoal drug . It has the role of antibacterial drug . It has the role of antitrichomonal drug . It has the role of epitope .  It is also related to or classified as secondary alcohol  .  It is also related to or classified as organochlorine compound  . It is also related to or classified as imidazoles , C-nitro compound .


The molecule <smiles>OC[C@H]1O[C@H](C[C@@H]1O)n1cc(c(=O)[nH]c1=O)C(F)(F)F</smiles> <smiles>OC[C@H]1O[C@H](C[C@@H]1O)n1cc(c(=O)[nH]c1=O)C(F)(F)F</smiles> is A pyrimidine 2'-deoxyribonucleoside compound having 5-trifluoromethyluracil as the nucleobase. An antiviral drug used mainly in the treatment of primary keratoconjunctivitis and recurrent epithelial keratitis. It has the role of antimetabolite . It has the role of antineoplastic agent . It has the role of antiviral drug . It has the role of EC 2.1.1.45 (thymidylate synthase) inhibitor .  It is also related to or classified as organofluorine compound  . It is also related to or classified as pyrimidine 2'-deoxyribonucleoside , nucleoside analogue .


The molecule <smiles>COc1c(O)cc2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c2c1O</smiles> <smiles>COc1c(O)cc2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c2c1O</smiles> is A trimethoxyflavone that is quercetagetin methylated at position 6. It has the role of antioxidant . It has the role of metabolite . It has the role of analgesic . It has the role of lipoxygenase inhibitor . It has the role of EC 1.1.1.21 (aldehyde reductase) inhibitor . Its functional parent is quercetagetin . It is also related to or classified as monomethoxyflavone  .  It is also related to or classified as flavonols  . It is also related to or classified as pentahydroxyflavone .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is A N-acyl-beta-D-galactosylsphingosine in which the acyl group is tetracosananoyl. It has the role of mouse metabolite . Its functional parent is tetracosanoic acid . It is also related to or classified as N-acyl-beta-D-galactosylsphingosine  .


The molecule <smiles>OCCSCCO</smiles> <smiles>OCCSCCO</smiles> is A diol that is pentane-1,5-diol in which the methylene group at position 3 is replaced by a sulfur atom. It has the role of antioxidant . It has the role of metabolite . It has the role of antineoplastic agent . It has the role of solvent . Its functional parent is mercaptoethanol .  It is also related to or classified as diol  . It is also related to or classified as aliphatic sulfide .


The molecule <smiles>OO.NC(N)=O</smiles> <smiles>OO.NC(N)=O</smiles> is A mixture obtained by combining equimolar amounts of hydrogen peroxide and urea. It has the role of reagent . It has the role of disinfectant . It has the role of oxidising agent . It is also related to or classified as mixture .


The molecule <smiles>CN(C)S(=O)(=O)N(SC(F)(Cl)Cl)c1ccc(C)cc1</smiles> <smiles>CN(C)S(=O)(=O)N(SC(F)(Cl)Cl)c1ccc(C)cc1</smiles> is A member of the class of sulfamides that is dichlofluanid in which the hydrogen at the para position of the phenyl group is replaced by a methyl group. A fungicide first marketed in 1971 and used in the cultivation of fruit and vegetables, as well as in wood preservatives, it is no longer approved for use in the European Union. It has the role of genotoxin . It has the role of antifungal agrochemical . Its functional parent is sulfamide . It is also related to or classified as organochlorine compound  . It is also related to or classified as organofluorine compound  . It is also related to or classified as phenylsulfamide fungicide , sulfamides .


The molecule <smiles>CC[C@H](C)C[C@H](C)\C=C\C(=O)O[C@@H]1[C@@H](O)[C@@]2(CCC(=C)[C@@H](OC(C)=O)[C@H](C)Cc3ccccc3)O[C@H](C(O)=O)[C@@](O)(C(O)=O)[C@@]1(O2)C(O)=O</smiles> <smiles>CC[C@H](C)C[C@H](C)\C=C\C(=O)O[C@@H]1[C@@H](O)[C@@]2(CCC(=C)[C@@H](OC(C)=O)[C@H](C)Cc3ccccc3)O[C@H](C(O)=O)[C@@](O)(C(O)=O)[C@@]1(O2)C(O)=O</smiles> is A polyketide isolated from fungi that is a potent inhibitor of fungal and mammalian squalene synthase. It has the role of EC 2.5.1.21 (squalene synthase) inhibitor . It has the role of fungal metabolite . It is also related to or classified as polyketide  . It is also related to or classified as tertiary alcohol  .   It is also related to or classified as acetate ester  . It is also related to or classified as tricarboxylic acid , oxabicycloalkane , cyclic ketal .


The molecule <smiles>[C@]12([C@@]([C@H](CC1)C)(C(OC=C2C)=O)[H])[H]</smiles> <smiles>[C@]12([C@@]([C@H](CC1)C)(C(OC=C2C)=O)[H])[H]</smiles> is A cyclopentapyran that is (4aS,7aR)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran substituted at position 1 by an oxo group and at positions 4 and 7 by methyl groups, respectively (the 4aS,7S,7aR-diastereomer). An iridoid monoterpenoid isolated from several Nepeta plant species. It is an aphid sex pheromone and cat attractant, and exhibits antibacterial, antifungal, and analgesic properties. It has the role of insect attractant . It has the role of pheromone . It has the role of antibacterial agent . It has the role of analgesic . It has the role of antifungal agent . It has the role of insect repellent . It has the role of plant metabolite . It is also related to or classified as cyclopentapyran , iridoid monoterpenoid .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[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]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[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]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is an alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide in which the substituent on the ceramide nitrogen is hexacosanoyl. It is also related to or classified as alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide  .


The molecule <smiles>[C@]12([C@]([C@H](CC1)C)(C(OC=C2C)=O)[H])[H]</smiles> <smiles>[C@]12([C@]([C@H](CC1)C)(C(OC=C2C)=O)[H])[H]</smiles> is A cyclopentapyran that is (4aS,7aS)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran substituted at position 1 by an oxo group and at positions 4 and 7 by methyl groups, respectively (the 4aS,7S,7aS-diastereomer). An iridoid monoterpenoid isolated from several Nepeta plant species. It exhibits potent repellant activity against house dust mites and mosquitoes. It has the role of antibacterial agent . It has the role of antifungal agent . It has the role of insect repellent . It has the role of plant metabolite . It is also related to or classified as cyclopentapyran , iridoid monoterpenoid .


The molecule <smiles>Cc1cn([C@H]2C[C@@H]3OP(O)(=O)OC[C@H]3O2)c(=O)[nH]c1=O</smiles> <smiles>Cc1cn([C@H]2C[C@@H]3OP(O)(=O)OC[C@H]3O2)c(=O)[nH]c1=O</smiles> is A 3',5'-cyclic pyrimidine nucleotide derived from thymidine monophosphate. It has the role of human metabolite . It is also related to or classified as 3',5'-cyclic pyrimidine nucleotide .


The molecule <smiles>[Tl+].CC([O-])=O</smiles> <smiles>[Tl+].CC([O-])=O</smiles> is an acetate salt comprising equal numbers of acetate and thallium ions. It has the role of neurotoxin . It has the role of apoptosis inducer . It is also related to or classified as thallium molecular entity , acetate salt .


The molecule <smiles>COc1cc(ccc1-[n+]1nc(nn1-c1ccccc1)-c1ccccc1)-c1ccc(c(OC)c1)-[n+]1nc(nn1-c1ccccc1)-c1ccccc1</smiles> <smiles>COc1cc(ccc1-[n+]1nc(nn1-c1ccccc1)-c1ccccc1)-c1ccc(c(OC)c1)-[n+]1nc(nn1-c1ccccc1)-c1ccccc1</smiles> is an organic cation that is the cationic component of tetrazolium blue. It is also related to or classified as organic cation .


The molecule <smiles>[Cl-].c1ccc(cc1)-c1nn(-c2ccccc2)[n+](n1)-c1cccc2ccccc12</smiles> <smiles>[Cl-].c1ccc(cc1)-c1nn(-c2ccccc2)[n+](n1)-c1cccc2ccccc12</smiles> is an organic chloride salt having tetrazolium violet(1+) as the counterion. It has the role of antineoplastic agent . It has the role of dye . It has the role of apoptosis inducer . It is also related to or classified as organic chloride salt .


The molecule <smiles>c1ccc(cc1)-c1nn(-c2ccccc2)[n+](n1)-c1cccc2ccccc12</smiles> <smiles>c1ccc(cc1)-c1nn(-c2ccccc2)[n+](n1)-c1cccc2ccccc12</smiles> is an organic cation that is the cationic component of tetrazolium violet. It is also related to or classified as organic cation .


The molecule <smiles>[Cl-].[Cl-].COc1cc(ccc1-[n+]1nc(nn1-c1ccccc1)-c1ccccc1)-c1ccc(c(OC)c1)-[n+]1nc(nn1-c1ccccc1)-c1ccccc1</smiles> <smiles>[Cl-].[Cl-].COc1cc(ccc1-[n+]1nc(nn1-c1ccccc1)-c1ccccc1)-c1ccc(c(OC)c1)-[n+]1nc(nn1-c1ccccc1)-c1ccccc1</smiles> is an organic chloride salt having tetrazolium blue(1+) as the counterion. It has the role of dye . It is also related to or classified as organic chloride salt .


The molecule <smiles>Oc1cc(O)cc(c1)C(=O)C([O-])=O</smiles> <smiles>Oc1cc(O)cc(c1)C(=O)C([O-])=O</smiles> is A 2-oxo monocarboxylic acid anion that is the conjugate base of 3,5-dihydroxyphenylglyoxylic acid, obtained by deprotonation of the carboxy group. It is also related to or classified as 2-oxo monocarboxylic acid anion  .


The molecule <smiles>Oc1cc(cc(O)c1O)C(=O)Oc1cc(cc(O)c1O)C(=O)OC[C@H]1OC(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1</smiles> <smiles>Oc1cc(cc(O)c1O)C(=O)Oc1cc(cc(O)c1O)C(=O)OC[C@H]1OC(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1</smiles> is A gallotannin obtained by acylation of the five hydroxy groups of D-glucose by 3,4-dihydroxy-5-[(3,4,5-trihydroxybenzoyl)oxy]benzoic acid (a gallic acid dimer). It has the role of geroprotector . It has the role of metabolite . It has the role of carcinogenic agent . Its functional parent is gallic acid .  It is also related to or classified as D-glucoside  . It is also related to or classified as gallotannin , monosaccharide derivative .


The molecule <smiles>O.O.[Na+].[Na+].[O-][Mo]([O-])(=O)=O</smiles> <smiles>O.O.[Na+].[Na+].[O-][Mo]([O-])(=O)=O</smiles> is A hydrate that is the dihydrate form of sodium molybdate. It has the role of poison . It is also related to or classified as hydrate , inorganic sodium salt .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O</smiles> is A 1,2-diacyl-sn-glycero-3-phosphocholine in which the two acyl substituents at positions 1 and 2 are specified as palmitoyl and acetyl respectively. It has the role of platelet-activating factor receptor agonist . Its functional parent is acetic acid . Its functional parent is hexadecanoic acid . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphocholine  .


The molecule <smiles>CN(C)C1CSSC1</smiles> <smiles>CN(C)C1CSSC1</smiles> is toxin isolated from marine segmented worm, Lumbriconereis heterodopa. It is also the active insecticide of the proinsecticide thiocyclam. It has the role of insecticide . It has the role of toxin . It is also related to or classified as dithiolanes .


The molecule <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](OC)[C@@H]1O</smiles> <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](OC)[C@@H]1O</smiles> is A cardenolide glycoside that is digitoxigenin in which the hydroxy goup at position 3 has been converted to its (6-deoxy-3-O-methyl-alpha-L-glucopyranoside derivative. Found in the seeds of Cerbera odollamand in Thevetia ahouia and Thevitia neriifolia. It has the role of toxin . It has the role of cardiotonic drug . It has the role of neuroprotective agent . Its functional parent is digitoxigenin . It is also related to or classified as cardenolide glycoside .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCC[C@@H]1C[C@H]1CCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCC[C@@H]1C[C@H]1CCCCCCCCCC</smiles> is A glycosylceramide in which the glycosyl moiety is alpha-D-galactose and the ceramide is N-(hexacosanoyl)-11,12-methylene-C22-sphinganine. It is also related to or classified as cerebroside , galactolipid , glycosylceramide .


The molecule <smiles>CN1CSC(=S)N(C)C1</smiles> <smiles>CN1CSC(=S)N(C)C1</smiles> is A dithiocarbamic ester that is 1,3,5-thiadiazinane with a thione moiety at position 2 and in which the hydrogens attached to the nitrogens are replaced by methyl groups. A fungicide, herbicide and nematicide, it is used prior to sowing or planting for the control of soil fungi, nematodes, bacteria and germinating weeds, and as fumigant for poultry litter and eggs to control Salmonella. It is a non-ozone-depleting alternative to methyl bromide. It has the role of herbicide . It has the role of nematicide . It has the role of antibacterial agent . It has the role of antifungal agrochemical . It is also related to or classified as dithiocarbamic ester , thiadiazinane .


The molecule <smiles>[O-][V](=O)=O</smiles> <smiles>[O-][V](=O)=O</smiles> is A vanadium oxoanion in which a central vanadium is divalently bound to two oxygens and monovalently bound to a hydroxide. It is also related to or classified as vanadium oxoanion .


The molecule <smiles>[Na+].[O-]B=O</smiles> <smiles>[Na+].[O-]B=O</smiles> is an inorganic sodium salt having metaborate as the counterion. It is also related to or classified as inorganic sodium salt , borate salts .


The molecule <smiles>CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CC\C=C/CCCCC1CC1CCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CC\C=C/CCCCC1CC1CCCCCCCCCC</smiles> is A D-galactosyl-N-acylphytosphingosine in which the galactosyl group has alpha-anomeric configuration and the acyl group on nitrogen is (4Z)-9-(2-decylcyclopropyl)non-4-enoyl. It is also related to or classified as D-galactosyl-N-acylphytosphingosine .


The molecule <smiles>CCCCC\C=C/C[C@@H]1O[C@H]1\C=C\[C@H](O)C\C=C/CCCC([O-])=O</smiles> <smiles>CCCCC\C=C/C[C@@H]1O[C@H]1\C=C\[C@H](O)C\C=C/CCCC([O-])=O</smiles> is an epoxy(hydroxy)icosatrienoate that is the conjugate base of (8R)-hydroxy-(11S,12S)-epoxyicosa-(5Z,9E,14Z)-trienoic acid, obtained by deprotonation of the carboxy group. It is also related to or classified as epoxy(hydroxy)icosatrienoate .


The molecule <smiles>[Na+].[O-]I(=O)(=O)=O</smiles> <smiles>[Na+].[O-]I(=O)(=O)=O</smiles> is an inorganic sodium salt having periodate as the counterion. It has the role of oxidising agent . It is also related to or classified as inorganic sodium salt .


The molecule <smiles>CCCCC\C=C/C[C@H]1O[C@@H]1\C=C\[C@H](O)C\C=C/CCCC([O-])=O</smiles> <smiles>CCCCC\C=C/C[C@H]1O[C@@H]1\C=C\[C@H](O)C\C=C/CCCC([O-])=O</smiles> is an epoxy(hydroxy)icosatrienoate that is the conjugate base of (8R)-hydroxy-(11R,12R)-epoxyicosa-(5Z,9E,14Z)-trienoic acid, obtained by deprotonation of the carboxy group. It is also related to or classified as epoxy(hydroxy)icosatrienoate .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O</smiles> is A 1,2-diacyl-sn-glycero-3-phosphocholine in which the two acyl substituents at positions 1 and 2 are specified as stearoyl and acetyl respectively. Its functional parent is acetic acid . Its functional parent is octadecanoic acid . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphocholine  .


The molecule <smiles>[Na+].CC(O)C([O-])=O</smiles> <smiles>[Na+].CC(O)C([O-])=O</smiles> is an organic sodium salt having lactate as the counterion. It has the role of food acidity regulator . It has the role of food preservative . It is also related to or classified as lactate salt , organic sodium salt .


The molecule <smiles>CCCCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A phosphatidylcholine O-38:4 in which the alkyl and acyl groups specified at positions 1 and 2 are octadecyl and (5Z,8Z,11Z,14Z)-eicosatetraenoyl respectively. Its functional parent is 1-O-octadecyl-sn-glycero-3-phosphocholine . It is also related to or classified as 1-O-alkyl-2-O-arachidonoyl-sn-glycero-3-phosphocholine  . It is also related to or classified as phosphatidylcholine O-38:4  .


The molecule <smiles>[Na+].[O-]Br(=O)=O</smiles> <smiles>[Na+].[O-]Br(=O)=O</smiles> is an inorganic sodium salt having bromate as the counterion. It has the role of nephrotoxic agent . It has the role of oxidising agent . It is also related to or classified as bromate salt , inorganic sodium salt .


The molecule <smiles>CCCCC[C@@H]1O[C@H]1[C@H](O)\C=C/C\C=C/C\C=C/CCCC([O-])=O</smiles> <smiles>CCCCC[C@@H]1O[C@H]1[C@H](O)\C=C/C\C=C/C\C=C/CCCC([O-])=O</smiles> is an epoxy(hydroxy)icosatrienoate that is the conjugate base of (13R)-hydroxy-(14S,15S)-epoxyicosa-(5Z,8Z,11Z)-trienoic acid, obtained by deprotonation of the carboxy group. It is also related to or classified as epoxy(hydroxy)icosatrienoate .


The molecule <smiles>[K+].[K+].[O-][Cr]([O-])(=O)=O</smiles> <smiles>[K+].[K+].[O-][Cr]([O-])(=O)=O</smiles> is A potassium salt consisting of potassium and chromate ions in a 2:1 ratio. It has the role of NMR chemical shift reference compound . It has the role of carcinogenic agent . It has the role of oxidising agent . It is also related to or classified as potassium salt .


The molecule <smiles>CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c1c(nc5cc(C)ccn15)c4c3C2=O</smiles> <smiles>CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c1c(nc5cc(C)ccn15)c4c3C2=O</smiles> is A semisynthetic member of the class of rifamycins and non-systemic gastrointestinal site-specific broad spectrum antibiotic. Used in the treatment of traveller's diarrhoea, hepatic encephalopathy and irritable bowel syndrome. It has the role of antimicrobial agent . It has the role of gastrointestinal drug . It has the role of orphan drug .  It is also related to or classified as acetate ester  .    It is also related to or classified as lactam  . It is also related to or classified as macrocycle  . It is also related to or classified as rifamycins , organic heterohexacyclic compound , cyclic ketal , semisynthetic derivative .


The molecule <smiles>CC(C)=CCC\C(C)=C\CCC(C)(OP(O)(=O)OP(O)(O)=O)C=C</smiles> <smiles>CC(C)=CCC\C(C)=C\CCC(C)(OP(O)(=O)OP(O)(O)=O)C=C</smiles> is nerolidyl diphosphate. Its functional parent is nerolidol . It is also related to or classified as polyprenyl diphosphate .


The molecule <smiles>CCCCC\C=C/C[C@@H]1O[C@H]1[C@H](O)\C=C/C\C=C/CCCC([O-])=O</smiles> <smiles>CCCCC\C=C/C[C@@H]1O[C@H]1[C@H](O)\C=C/C\C=C/CCCC([O-])=O</smiles> is an epoxy(hydroxy)icosatrienoate that is the conjugate base of (10R)-hydroxy-(11S,12S)-epoxyicosa-(5Z,8Z,14Z)-trienoic acid, obtained by deprotonation of the carboxy group. It is also related to or classified as epoxy(hydroxy)icosatrienoate .


The molecule <smiles>[K+].[K+].[O-][Te]([O-])=O</smiles> <smiles>[K+].[K+].[O-][Te]([O-])=O</smiles> is A potassium salt consisting of potassium and tellurite ions in a 2:1 ratio. It is also related to or classified as potassium salt .


The molecule <smiles>[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)COc1ccccc1)C(O)=O.[H][C@@]12C[C@@]3([H])C(C(=O)c4c(O)cccc4[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(=O)NCN1CCN(CCO)CC1)=C(O)[C@H]2N(C)C</smiles> <smiles>[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)COc1ccccc1)C(O)=O.[H][C@@]12C[C@@]3([H])C(C(=O)c4c(O)cccc4[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(=O)NCN1CCN(CCO)CC1)=C(O)[C@H]2N(C)C</smiles> is A penicillinate salt obtained by combining equimolar amounts of  phenoxymethylpenicillin and pipacycline. It has the role of antimicrobial agent . It is also related to or classified as penicillinate salt .


The molecule <smiles>CCn1cc(C(O)=O)c(=O)c2cnc(nc12)N1CCNCC1</smiles> <smiles>CCn1cc(C(O)=O)c(=O)c2cnc(nc12)N1CCNCC1</smiles> is A pyridopyrimidine that is 5-oxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylic acid substituted at position 2 by a piperazin-1-yl group and at position 8 by an ethyl group. A synthetic broad-spectrum antibacterial, it is used for treatment of gastrointestinal, biliary, and urinary infections. It has the role of antibacterial drug . It has the role of DNA synthesis inhibitor .   It is also related to or classified as pyridopyrimidine  . It is also related to or classified as monocarboxylic acid , amino acid , N-arylpiperazine , quinolone antibiotic .


The molecule <smiles>O=[As]c1ccccc1</smiles> <smiles>O=[As]c1ccccc1</smiles> is an arsine oxide derived from phenylarsine. It has the role of EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor . It has the role of antineoplastic agent . It has the role of apoptosis inducer . It is also related to or classified as arsine oxides .


The molecule <smiles>[H][C@@]12C[C@@]3([H])C(C(=O)c4c(O)cccc4[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(=O)NCN1CCN(CCO)CC1)=C(O)[C@H]2N(C)C</smiles> <smiles>[H][C@@]12C[C@@]3([H])C(C(=O)c4c(O)cccc4[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(=O)NCN1CCN(CCO)CC1)=C(O)[C@H]2N(C)C</smiles> is tetracycline in which a hydrogen attached to the amide nitrogen is substituted by a 4-[(2-hydroxyethyl)piperazin-1-yl]methyl group. It has the role of antimicrobial agent . It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as tetracyclines , N-alkylpiperazine .


The molecule <smiles>OC(CCN1CCCCC1)(c1ccccc1)c1ccccc1</smiles> <smiles>OC(CCN1CCCCC1)(c1ccccc1)c1ccccc1</smiles> is A piperidine substituted at position 1 by a 3-hydroxy-3,3-diphenylpropyl group. It has the role of antiparkinson drug . It has the role of muscle relaxant .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as piperidines .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A conjugate base of 1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-(1'-sn-glycerol). It is also related to or classified as 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-)  .


The molecule <smiles>O=C1CCc2c(O1)ccc1ccccc21</smiles> <smiles>O=C1CCc2c(O1)ccc1ccccc21</smiles> is A benzochromenone that is 2,3-dihydro-1H-benzo[f]chromene substituted by an oxo group at position 3. It has been found to exhibit potential inhibitory activity against Sir2 proteins. It has the role of platelet aggregation inhibitor . It has the role of Sir2 inhibitor .  It is also related to or classified as delta-lactone  . It is also related to or classified as naphtho-alpha-pyrone , benzochromenone .


The molecule <smiles>Cc1ncc(CNC(=O)N(CCCl)N=O)c(N)n1</smiles> <smiles>Cc1ncc(CNC(=O)N(CCCl)N=O)c(N)n1</smiles> is an organochlorine compound that is urea in which the two hydrogens on one of the amino groups are replaced by nitroso and 2-chloroethyl groups and one hydrogen from the other amino group is replaced by a 4-amino-2-methylpyrimidin-5-ylmethyl] group. An antineoplastic agent especially effective against malignant brain tumors. It has the role of alkylating agent . It has the role of antineoplastic agent . It is also related to or classified as organochlorine compound  . It is also related to or classified as aminopyrimidine , N-nitrosoureas .


The molecule <smiles>[H+].[H][C@@]12C[C@@]3([H])C(C(=O)c4c(O)cccc4[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(=O)NCN1CCN(CCO)CC1)=C(O)[C@H]2N(C)C</smiles> <smiles>[H+].[H][C@@]12C[C@@]3([H])C(C(=O)c4c(O)cccc4[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(=O)NCN1CCN(CCO)CC1)=C(O)[C@H]2N(C)C</smiles> is an organic cation that is the conjugate acid of pipacycline. It is a conjugate acid of pipacycline . It is also related to or classified as organic cation .


The molecule <smiles>C1=[NH+]C(=NC(=C1CNC(=O)N(N=O)CCCl)N)C</smiles> <smiles>C1=[NH+]C(=NC(=C1CNC(=O)N(N=O)CCCl)N)C</smiles> is an organic cation that is the conjugate acid of nimustine. It is a conjugate acid of nimustine . It is also related to or classified as organic cation .


The molecule <smiles>CCCCC(CC)CCC(CC(C)C)OS([O-])(=O)=O</smiles> <smiles>CCCCC(CC)CCC(CC(C)C)OS([O-])(=O)=O</smiles> is an organosulfate oxoanion that is the conjugate base of tetradecyl sulfonic acid, obtained by deprotonation of the O-sulfo group. It is also related to or classified as organosulfate oxoanion  .


The molecule <smiles>[H][C@]12COC(=O)[C@@]1([H])[C@H](c1cc(OC)c(OC)c(OC)c1)c1cc3OCOc3cc1[C@@H]2O</smiles> <smiles>[H][C@]12COC(=O)[C@@]1([H])[C@H](c1cc(OC)c(OC)c(OC)c1)c1cc3OCOc3cc1[C@@H]2O</smiles> is an organic heterotetracyclic compound that has a furonaphthodioxole skeleton bearing 3,4,5-trimethoxyphenyl and hydroxy substituents. It has the role of antineoplastic agent . It has the role of tyrosine kinase inhibitor . It has the role of insulin-like growth factor receptor 1 antagonist . It has the role of plant metabolite . It is also related to or classified as lignan  . It is also related to or classified as furonaphthodioxole  . It is also related to or classified as organic heterotetracyclic compound .


The molecule <smiles>CCCCC(CC)CCC(CC(C)C)OS(O)(=O)=O</smiles> <smiles>CCCCC(CC)CCC(CC(C)C)OS(O)(=O)=O</smiles> is an alkyl sulfate that is the mono-7-ethyl-2-methylundecan-4-yl ester of sulfuric acid. It is a conjugate acid of tetradecyl sulfate . It is also related to or classified as alkyl sulfate .


The molecule <smiles>[Cl-].CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC</smiles> <smiles>[Cl-].CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC</smiles> is an organic chloride salt having methyltrioctylammonium as the cation. It has the role of phase-transfer catalyst . It is also related to or classified as quaternary ammonium salt , organic chloride salt .


The molecule <smiles>[Na+].CCCCC(CC)CCC(CC(C)C)OS([O-])(=O)=O</smiles> <smiles>[Na+].CCCCC(CC)CCC(CC(C)C)OS([O-])(=O)=O</smiles> is an organic sodium salt having tetradecyl sulfate as the counterion. Used in the treatment of small uncomplicated varicose veins of the lower extremities that show simple dilation with competent valves. It has the role of detergent . It has the role of sclerotherapy agent . It is also related to or classified as organic sodium salt .


The molecule <smiles>C[C@H](Oc1ccc(Cl)cc1C)C([O-])=O</smiles> <smiles>C[C@H](Oc1ccc(Cl)cc1C)C([O-])=O</smiles> is A monocarboxylic acid anion that is the conjugate base of (S)-2-(4-chloro-2-methylphenoxy)propanoic acid, obtained by deprotonation of the carboxy group. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C[C@@H](Oc1ccc(Cl)cc1C)C([O-])=O</smiles> <smiles>C[C@@H](Oc1ccc(Cl)cc1C)C([O-])=O</smiles> is A monocarboxylic acid anion that is the conjugate base of (R)-2-(4-chloro-2-methylphenoxy)propanoic acid, obtained by deprotonation of the carboxy group. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>S(O)(O)(=O)=O.[C@@H]1([C@@H](C[C@H](N)[C@H]([C@@H]1O)O[C@H]2OC(=CC[C@H]2N)CN)NCC)O[C@@H]3[C@@H]([C@H]([C@@](CO3)(C)O)NC)O.S(O)(O)(=O)=O.S(O)(O)(=O)=O.S(O)(O)(=O)=O.S(O)(O)(=O)=O.[C@@H]1([C@@H](C[C@@H]([C@H]([C@@H]1O)O[C@H]2OC(=CC[C@H]2N)CN)N)NCC)O[C@@H]3[C@@H]([C@H]([C@@](CO3)(C)O)NC)O</smiles> <smiles>S(O)(O)(=O)=O.[C@@H]1([C@@H](C[C@H](N)[C@H]([C@@H]1O)O[C@H]2OC(=CC[C@H]2N)CN)NCC)O[C@@H]3[C@@H]([C@H]([C@@](CO3)(C)O)NC)O.S(O)(O)(=O)=O.S(O)(O)(=O)=O.S(O)(O)(=O)=O.S(O)(O)(=O)=O.[C@@H]1([C@@H](C[C@@H]([C@H]([C@@H]1O)O[C@H]2OC(=CC[C@H]2N)CN)N)NCC)O[C@@H]3[C@@H]([C@H]([C@@](CO3)(C)O)NC)O</smiles> is netilmicin sulfate. Its functional parent is netilmycin . It is also related to or classified as aminoglycoside sulfate salt .


The molecule <smiles>CCCCCCCCCCCCCCCCOP([O-])(=O)OCC[N+](C)(C)C</smiles> <smiles>CCCCCCCCCCCCCCCCOP([O-])(=O)OCC[N+](C)(C)C</smiles> is A phospholipid that is the hexadecyl monoester of phosphocholine. It has the role of anticoronaviral agent . It has the role of antineoplastic agent . It has the role of antifungal agent . It has the role of antiprotozoal drug . It has the role of protein kinase inhibitor . It has the role of immunomodulator . It has the role of anti-inflammatory agent . It has the role of apoptosis inducer . It is also related to or classified as phospholipid  . It is also related to or classified as phosphocholines .


The molecule <smiles>CCCCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC</smiles> is A  2-acyl-1-alkyl-sn-glycero-3-phosphocholine betaine where the alkyl and the acyl groups at position 1 and 2 are octadecyl and palmitoyl respectively. Its functional parent is hexadecanoic acid . Its functional parent is 1-O-octadecyl-sn-glycero-3-phosphocholine . It is also related to or classified as 2-acyl-1-alkyl-sn-glycero-3-phosphocholine  .