anonymous041/ChEBI-Augmented huggingface dataset:
The molecule C1=CC(=C(N=C1)C(=O)O)C(=O)O is a pyridinedicarboxylic acid that is pyridine substituted by carboxy groups at positions 2 and 3. It is a metabolite of tryptophan. It has a role as a NMDA receptor agonist, a human metabolite, a mouse metabolite and an Escherichia coli metabolite. It is a conjugate acid of a quinolinate(1-) and a quinolinate.
The molecule CN1CCCCC1CCN1c2ccccc2Sc2ccc(cc12)S(C)=O CN1CCCCC1CCN1c2ccccc2Sc2ccc(cc12)S(C)=O is A phenothiazine substituted at position 2 (para to the S atom) by a methylsulfinyl group, and on the nitrogen by a 2-(1-methylpiperidin-2-yl)ethyl group. It has the role of dopaminergic antagonist . It has the role of first generation antipsychotic . It is also related to or classified as sulfoxide  . It is also related to or classified as phenothiazines , tertiary amino compound .
The molecule [Na+].Nc1c(CC([O-])=O)cccc1C(=O)c1ccccc1 [Na+].Nc1c(CC([O-])=O)cccc1C(=O)c1ccccc1 is an organic sodium salt having amfenac(1-) as the counterion. It has the role of cyclooxygenase 2 inhibitor . It has the role of cyclooxygenase 1 inhibitor . It is also related to or classified as organic sodium salt .
The molecule CC(=CCC/C(=C/C[C@@]12C(=O)C3=C(C(=CC(=C3)O)O)C(=O)[C@@]1(O2)C)/C)C is an organic heterotricyclic compound resulting from the formal epoxidation of the 2-3 double bond of the 1,4-naphthoquinone moiety of phosphatoquinone B. It is isolated from the culture broth of Streptomyces sp.TC-0363 and exhibits inhibitory activity against the enzyme protein tyrosine phosphatase. It has a role as a metabolite, an antimicrobial agent and an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor. It is a member of phenols, an epoxide, a cyclic ketone and an organic heterotricyclic compound.
The molecule [H]C(=O)C1=CC=C(C=C1)C([O-])=O [H]C(=O)C1=CC=C(C=C1)C([O-])=O is A benzoate that is the conjugate base of 4-formylbenzoic acid arising from the deprotonation of the carboxy group; Major microspecies at pH 7.3. It is also related to or classified as benzoates .
The molecule O=C1C2=C(O)C3=C([C@@H](O[C@@H]4O[C@H]([C@@H](O[C@@H]5O[C@H]([C@@H](O[C@@H]6O[C@H]([C@@H](O)CC6)C)[C@H](C5)O)C)[C@H](C4)N(C)C)C)[C@@](O)(CC)CC3)C(=C2C(=O)C=7C1=C(O)C=CC7)O O=C1C2=C(O)C3=C([C@@H](O[C@@H]4O[C@H]([C@@H](O[C@@H]5O[C@H]([C@@H](O[C@@H]6O[C@H]([C@@H](O)CC6)C)[C@H](C5)O)C)[C@H](C4)N(C)C)C)[C@@](O)(CC)CC3)C(=C2C(=O)C=7C1=C(O)C=CC7)O is Cosmomycin B. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .
The molecule C1[C@@H](NC(=[NH+][C@H]1O)N)[C@H]2C(=O)NC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N/C(=C\\NC(=O)N)/C(=O)N2)CO)COP(=O)([O-])[O-])NC(=O)C[C@H](CCC[NH3+])[NH3+] is o-phosphoviomycin protonated to pH 7.3. It is a cyclic peptide cation and an O-phospho peptide cation. It derives from a viomycin(3+). It is a conjugate acid of an O-phosphoviomycin.
The molecule CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (19Z,22Z,25Z,28Z)-3-oxotetratriacontatetraenoic acid. It is a 3-oxo-fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (19Z,22Z,25Z,28Z)-3-oxotetratriacontatetraenoyl-CoA(4-).
The molecule C=1C=CC=C(C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(O)=O)O)O)O C=1C=CC=C(C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(O)=O)O)O)O is A glucosiduronic acid that is beta-D-glucuronic acid in which the anomeric hydroxyl hydrogen has been replaced by a 2-hydroxyphenyl group. It has the role of mouse metabolite . Its functional parent is catechol . It is a conjugate acid of catechol beta-D-glucuronide(1-) .  It is also related to or classified as phenols  . It is also related to or classified as glucosiduronic acid .
The molecule CC1=C(CC[C@]2([C@H]1CCC3=C(C(=CC(=C32)O)C(C)C)OC)C)C(=O)O is an abietane diterpenoid with formula C21H28O4, originally isolated from Tripterygium wilfordii. It has a role as a plant metabolite. It is an alpha,beta-unsaturated monocarboxylic acid, an abietane diterpenoid, a carbotricyclic compound, a tricyclic diterpenoid, a member of phenols and a monomethoxybenzene.
The molecule OC(=O)\C=C\CCCCC OC(=O)\C=C\CCCCC is an olefinic fatty acid that is octanoic acid carrying a double bond at position 2 (the 2E-isomer). It has the role of animal metabolite . It is a conjugate acid of (2E)-oct-2-enoate .    It is also related to or classified as medium-chain fatty acid  . It is also related to or classified as monounsaturated fatty acid , olefinic fatty acid , straight-chain fatty acid .
The molecule C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C is N-[[(3S,9R,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylmethanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule NC(=C)C([O-])=O NC(=C)C([O-])=O is the conjugate base of 2-aminoacrylic acid; major species at pH 7.3. It is also related to or classified as alpha-amino-acid anion .
The molecule COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O is a glucosyl hydroxycinnamic acid that is the cinnamate ester obtained by the formal condensation of the carboxy group of trans-sinapic acid with the anomeric hydroxy group of beta-D-glucose. It has a role as a plant metabolite. It is a glucosyl hydroxycinnamic acid, a dimethoxybenzene, a monosaccharide derivative and a cinnamate ester. It derives from a beta-D-glucose and a trans-sinapic acid.
The molecule FS(F)(F)(F)(F)F FS(F)(F)(F)(F)F is A sulfur coordination entity consisting of six fluorine atoms attached to a central sulfur atom. It is the most potent greenhouse gas currently known, with a global warming potential of 23,900 times that of CO2 over a 100 year period (SF6 has an estimated lifetime in the atmosphere of between 800 and 3,000 years). It has the role of ultrasound contrast agent . It has the role of greenhouse gas . It is also related to or classified as sulfur coordination entity .
The molecule NC(=O)C[C@H](NC(=O)C1=CC=CC=C1)C(=O)NC1=CC=C(C=C1)[N+]([O-])=O NC(=O)C[C@H](NC(=O)C1=CC=CC=C1)C(=O)NC1=CC=C(C=C1)[N+]([O-])=O is an L-asparagine derivative that is L-asparagine in which the amino group undergoes formal consensation with the carboxy group of benzoic acid and in which the carboxy OH group is replaced by a (4-nitrophenyl)amino group. It is an asparaginyl endopeptidase substrate. It is also related to or classified as primary carboxamide  . It is also related to or classified as secondary carboxamide  . It is also related to or classified as benzamides , C-nitro compound , L-asparagine derivative .
The molecule CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)NC(=O)N4CCNC4=O)C(=O)O)C is a semisynthetic penicillin having a 6beta-{(2R)-2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl}amino side-group. It is an antibiotic used in treating infections caused by Pseudomonas aeruginosa, Escherichia coli and Haemophilus influenzae. It has a role as an antibacterial drug. It is a penicillin, a semisynthetic derivative and a penicillin allergen. It is a conjugate acid of an azlocillin(1-).
The molecule CC1=C(C2=C(C(=C1OC)C=O)O[C@@H](CC2=O)C3=CC=CC=C3)O is a monohydroxyflavanone that is (2S)-flavanone substituted by a hydroxy group at position 5, a methoxy group at position 7, a methyl group at position 6 and a formyl group at position 8. Isolated from Cleistocalyx operculatus, it has been shown to exhibit inhibitory effects on the viral neuraminidases from two influenza viral strains, H1N1 and H9N2. It has a role as an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor and a plant metabolite. It is a monohydroxyflavanone, a monomethoxyflavanone and an aldehyde.
The molecule CC(=[NH2+])C([O-])=O CC(=[NH2+])C([O-])=O is A zwitterion resulting from the transfer of a proton from the carboxy group to the nitrogen of 2-iminopropionic acid. It is a conjugate acid of 2-iminopropanoate . It is also related to or classified as a 2-iminiocarboxylate  . It is also related to or classified as zwitterion  .
The molecule CC[C@@H](/C=C/C=C\\C/C=C\\C=C\\C=C\\[C@@H]1[C@@H](O1)CCCC(=O)O)O is an epoxy fatty acid that is (7E,9E,11Z,14Z,16E)-icosa-7,9,11,14,16-pentaenoic acid carrying an epoxy group at position 5S and a hydroxy group at position 18S. It is an intermediate in resolvin E1 biosynthesis. It has a role as a metabolite. It is an epoxy fatty acid, a hydroxy polyunsaturated fatty acid and a long-chain fatty acid.
The molecule CCC1=C(C)C2=[N+]3C1=Cc1c(C)c4C(=O)[C-](C(=O)OC)C5=C6[C@@H](CCC([O-])=O)[C@H](C)C7=[N+]6[Mg--]3(n1c45)n1c(=C7)c(C)c(C=C)c1=C2 CCC1=C(C)C2=[N+]3C1=Cc1c(C)c4C(=O)[C-](C(=O)OC)C5=C6[C@@H](CCC([O-])=O)[C@H](C)C7=[N+]6[Mg--]3(n1c45)n1c(=C7)c(C)c(C=C)c1=C2 is A cyclic tetrapyrrole anion arising from deprotonation of the carboxy group and the C-21 posiiton of chlorophyllide a. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as chlorophyllide(2-)  . It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as cyclic tetrapyrrole anion .
The molecule C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@@H](C)CO)C)CN(C)C C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@@H](C)CO)C)CN(C)C is 1-[(3S,9S,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])O)O is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#33, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#33.
The molecule C=1(OS(O)(=O)=O)C=CC(=C(C1)O)NC(C)=O C=1(OS(O)(=O)=O)C=CC(=C(C1)O)NC(C)=O is an aryl sulfate that is the 3-hydroxy derivative of  paracetamol sulfate. It has the role of drug metabolite . Its functional parent is paracetamol sulfate . It is a conjugate acid of 4-(acetylamino)-3-hydroxyphenyl sulfate .  It is also related to or classified as phenols  . It is also related to or classified as acetamides , aryl sulfate .
The molecule S(=O)(=O)(O[C@@H]1C(O)(O)[C@]23NC(N)=N[C@H]2[C@H](CO)N=C(N3C1)N)O S(=O)(=O)(O[C@@H]1C(O)(O)[C@]23NC(N)=N[C@H]2[C@H](CO)N=C(N3C1)N)O is Decarbamoylgonyautoxin-3. It has the role of marine metabolite . It is also related to or classified as organic heterotricyclic compound .
The molecule C1=CC=C2C(=C1)C3=CC=CC=C3C2=O is the simplest member of the class fluoren-9-ones that is 9H-fluorene bearing an oxo substituent at position 9. It has a role as a fungal xenobiotic metabolite.
The molecule C1=CC=C(C=C1)COC2=CC=CC(=C2)C=NNC(=O)C3=CC=C(C=C3)Br C1=CC=C(C=C1)COC2=CC=CC(=C2)C=NNC(=O)C3=CC=C(C=C3)Br is 4-bromo-N-[(3-phenylmethoxyphenyl)methylideneamino]benzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .
The molecule [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)N(C)C(C)=O)[C@H](C)N(C)C [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)N(C)C(C)=O)[C@H](C)N(C)C is A steroid alkaloid that is 5alpha-pregnane substituted by an acetyl(methyl)amino group at position 3beta, a methyl group at position 20S, and a dimethylamino group at position 21. It has the role of EC 3.1.1.8 (cholinesterase) inhibitor . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . It has the role of plant metabolite .   It is also related to or classified as aza-steroid  . It is also related to or classified as acetamides , steroid alkaloid , tertiary amino compound .
The molecule Nc1nc(N)nc(NC2CC2)n1 Nc1nc(N)nc(NC2CC2)n1 is cyromazine. It has the role of triazine insecticide . It has the role of mouse metabolite . It is also related to or classified as triamino-1,3,5-triazine .
The molecule C(COP(=O)(O)OCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F is a dialkyl phosphate in which the alkyl group specified is perfluorodecyl. It has a role as an environmental contaminant and a xenobiotic. It is a dialkyl phosphate and an organofluorine compound.
The molecule O=C(OCCC1=CC=C(O)C=C1)C/C=C/C2=CC=CC=C2 O=C(OCCC1=CC=C(O)C=C1)C/C=C/C2=CC=CC=C2 is Phenylbutenote. It is also related to or classified as alcohol  . It is also related to or classified as phenols  .
The molecule C[C@H](CCC(=O)O)[C@H]1CCC2=C3CC[C@@H]4C=CCC[C@@]4([C@H]3C=C[C@]12C)C is a C24-steroid that is cholanic acid which has been triply dehydrogenated to introduce double bonds at the 3-4, 8-14, and 11-12 positions. It is a steroid acid, a 5beta steroid and a C24-steroid.
The molecule [O-]C(=O)c1c[nH]c2ccccc12 [O-]C(=O)c1c[nH]c2ccccc12 is A monocarboxylic acid anion resulting from the deprotonation of the carboxyl group of indole-3-carboxylic acid. It is also related to or classified as monocarboxylic acid anion  .
The molecule Nc1ccc(O)c(\C=C\C(=O)C(O)=O)c1 Nc1ccc(O)c(\C=C\C(=O)C(O)=O)c1 is (3E)-4-(5-amino-2-hydroxyphenyl)-2-oxobut-3-enoic acid. Its functional parent is but-3-enoic acid . It is also related to or classified as 2-oxo monocarboxylic acid  .
The molecule [NH3+]CCCCC([NH3+])C(O)=O [NH3+]CCCCC([NH3+])C(O)=O is an alpha-amino-acid cation obtained by protonation of both amino groups of lysine. It is a conjugate acid of lysinium(1+) . It is also related to or classified as alpha-amino-acid cation .
The molecule C=1(OS([O-])(=O)=O)C=CC(=C(C1)O)NC(C)=O C=1(OS([O-])(=O)=O)C=CC(=C(C1)O)NC(C)=O is A phenyl sulfate oxoanion that is the conjugate base of 4-(acetylamino)-3-hydroxyphenyl hydrogen sulfate, obtained by deprotonation of the sulfate group; major species at pH 7.3. It has the role of drug metabolite . It is also related to or classified as phenyl sulfate oxoanion  .
The molecule [H][C@]12CC[C@]3(C)C(=O)CC[C@@]3([H])[C@]1([H])CCc1cc(OS([O-])(=O)=O)ccc21 [H][C@]12CC[C@]3(C)C(=O)CC[C@@]3([H])[C@]1([H])CCc1cc(OS([O-])(=O)=O)ccc21 is the conjugate base of estrone 3-sulfate; major species at pH 7.3. It has the role of human metabolite . It is also related to or classified as estrane conjugate , steroid sulfate oxoanion .
The molecule C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO)C)CN(C)C C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO)C)CN(C)C is 1-[(3R,9R,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(1-naphthalenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C(C[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(=O)O)N)CN=C(N)N is a tripeptide composed of L-aspartic acid, L-glutamine and L-arginine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-aspartic acid, a L-glutamine and a L-arginine.
The molecule O=C1OC(=O)[C@H]2[C@@]13[C@H](O)[C@H](C[C@H]4C(=O)OC(C4([C@@H]2CCCCC)CC3)=O)C O=C1OC(=O)[C@H]2[C@@]13[C@H](O)[C@H](C[C@H]4C(=O)OC(C4([C@@H]2CCCCC)CC3)=O)C is Viburspiran. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .
The molecule CCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)[C@@H](C(CCCCCCCCCCCCCC)O)O)O is a mannosylated ceramide phosphoinositol compound having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from an Ins-1-P-Cer(t18:0/2-OH-24:0). It is a conjugate acid of a Man-beta1-2-Ins-1-P-Cer(t18:0/2-OH-24:0)(1-).
The molecule CC(C)(C)[NH2+]CC(O)c1cc(Cl)c(N)c(Cl)c1 CC(C)(C)[NH2+]CC(O)c1cc(Cl)c(N)c(Cl)c1 is the ammonium ion that is the conjugate acid of clenbuterol, formed by protonation of the secondary amine nitrogen atom. It is a conjugate acid of clenbuterol . It is also related to or classified as ammonium ion derivative .
The molecule [Se--] [Se--] is selenide. It has the role of human metabolite . It is also related to or classified as elemental selenium .
The molecule C(CCC)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(N[C@H](C(=O)[O-])CO)=O C(CCC)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(N[C@H](C(=O)[O-])CO)=O is A N-(fatty acyl)-L-serine(1-) that is the conjugate base of N-arachidonoyl-L-serine, resulting from the derotonation of the carboxy group. Major species at pH 7.3. Its functional parent is arachidonate . It is also related to or classified as N-(fatty acyl)-L-serine(1-)  .
The molecule [11B] is the stable isotope of boron with relative atomic mass 11.009306, 80.1 atom percent natural abundance and nuclear spin 3/2.
The molecule C1=CC(=C(C=2C=C([C@@]3(CCCNC3)[H])C=4COC(=NC4N2)O)C(=C1)OCC5CC5)O.Cl C1=CC(=C(C=2C=C([C@@]3(CCCNC3)[H])C=4COC(=NC4N2)O)C(=C1)OCC5CC5)O.Cl is bay 65-1942 hydrochloride is an ATP-competitive and selective IKKb inhibitor. It is also related to or classified as organic molecular entity .
The molecule C1(=CNC2=C1C=C(C=C2)Br)CC(C([O-])=O)[NH3+] C1(=CNC2=C1C=C(C=C2)Br)CC(C([O-])=O)[NH3+] is an alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 5-bromotryptophan; major species at pH 7.3. It is also related to or classified as alpha-amino-acid zwitterion  .
The molecule C1[C@H]([C@H]([C@@H](C(O1)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O is a glycosylarabinose consisting of beta-D-glucopyranose and D-arabinopyranose joined in sequence by a (1->3) glycosidic bond. It derives from a beta-D-glucose and a D-arabinopyranose.
The molecule CCCCN(CC)C1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-] is a tertiany amino compound that is 2,6-dinitro-4-(trifluoromethyl)aniline in which the hydrogens attached to the aniline nitrogen have been replaced by one ethyl and one butyl group. It is used as a pre-emergence herbicide used for the control of grass and other weeds in a range of food and non-food crops. It has a role as a herbicide and an agrochemical. It is a tertiary amino compound, a C-nitro compound, an organofluorine compound and a substituted aniline.
The molecule C1=CC=C2C(=C1)C3=NC4=NC(=NC5=C6C=CC=CC6=C([N-]5)N=C7C8=C(C(=CC=C8)S(=O)(=O)[O-])C(=N7)N=C2[N-]3)C9=C4C=CC=C9S(=O)(=O)[O-].[Cu] is an organosulfonate oxoanion resulting from the removal of a proton from both of the sulfo groups of a copper phthalocyanine-disulfonic acid. It is a conjugate base of a Luxol fast blue MBS (acid form).
The molecule CN1CCCCC1C(=O)Nc1c(C)cccc1C CN1CCCCC1C(=O)Nc1c(C)cccc1C is A piperidinecarboxamide in which N-methylpipecolic acid and 2,6-dimethylaniline have combined to form the amide bond. It is used as a local amide-type anaesthetic. It has the role of local anaesthetic . It has the role of drug allergen . It is also related to or classified as piperidinecarboxamide .
The molecule OC(=O)CC=C OC(=O)CC=C is that isomer of butenoic acid having the double bond at position C-3. It is a conjugate acid of but-3-enoate . It is also related to or classified as butenoic acid .
The molecule N1=C(C=C(C(=C1C(=O)O)Cl)N)C2=CC=C(C(=C2F)OC)Cl N1=C(C=C(C(=C1C(=O)O)Cl)N)C2=CC=C(C(=C2F)OC)Cl is A  pyridinemonocarboxylic acid that is 4-amino-3-chloropyridine-2-carboxylic acid which is substituted by a 4-chloro-2-fluoro-3-methoxyphenyl group at position 6. It is a herbicide used for the control of broad-leaved weeds in cereals and oilseed rape. It has the role of herbicide . It has the role of metabolite . It has the role of synthetic auxin .       It is also related to or classified as monofluorobenzenes  . It is also related to or classified as monomethoxybenzene , pyridinemonocarboxylic acid , aminopyridine , chloropyridine , biaryl , monochlorobenzenes .
The molecule C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@@H](C)CO)C)CN(C)C C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@@H](C)CO)C)CN(C)C is N-[(3S,9R,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule O=C(OCCC1=CC=C(OC)C=C1)C O=C(OCCC1=CC=C(OC)C=C1)C is O-Methyltyrosol acetate. It is also related to or classified as alcohol  . It is also related to or classified as phenols  .
The molecule C1(=CNC2=C1C=C(C=C2)Br)CC(C(O)=O)N C1(=CNC2=C1C=C(C=C2)Br)CC(C(O)=O)N is A non-proteinogenic alpha-amino acid that is tryptophan in which the hydrogen at position 5 on the indole ring is replaced by a bromo group. It is also related to or classified as bromoamino acid , tryptophan derivative , bromoindole , non-proteinogenic alpha-amino acid .
The molecule CCC1(C(C1(Cl)Cl)C)C(=O)NC(C)C2=CC=C(C=C2)Cl is a cyclopropylcarboxamide obtained by formal condensation of the carboxy group of 2,2-dichloro-1-ethyl-3-methylcyclopropanecarboxylic acid with the amino group of 1-(4-chlorophenyl)ethylamine. A rice fungicide with specific action against Pyricularia oryzae. It is not highly toxic to mammals but shows a moderate level of toxicity to birds, fish and earthworms. It has a role as an EC 4.2.1.94 (scytalone dehydratase) inhibitor, a xenobiotic, a melanin synthesis inhibitor and an antifungal agrochemical. It is a cyclopropylcarboxamide, a member of monochlorobenzenes and an amide fungicide.
The molecule CC(CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCOP(=O)([O-])OC1[C@@H]([C@H]([C@@H](CO1)O)O)O is conjugate base of dolichyl D-xylosyl phosphate; major species at pH 7.3. It is a conjugate base of a dolichyl D-xylosyl phosphate.
The molecule [NH3+]\C(=C/C=C/C([O-])=O)C([O-])=O [NH3+]\C(=C/C=C/C([O-])=O)C([O-])=O is A dicarboxylic acid monoanion that is the conjugate base of 2-aminomuconic acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has the role of human metabolite . It is a conjugate acid of (2Z,4E)-2-aminomuconate(2-) . It is also related to or classified as alpha-amino-acid anion , dicarboxylic acid monoanion .
The molecule Cc1cccnc1 Cc1cccnc1 is A methylpyridine that is pyridine substituted by a methyl group at position 3. It is also related to or classified as methylpyridine .
The molecule [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([2H])([2H])C([2H])([2H])C([2H])([2H])C(O)=O [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([2H])([2H])C([2H])([2H])C([2H])([2H])C(O)=O is A C16 straight-chain saturated fatty acid where the aliphatic hydrogens have been replaced by deuterium atoms. Its functional parent is hexadecanoic 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 CNCC[C@@H](C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F is an N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine that has S configuration. [The antidepressant drug fluoxetine is a racemate comprising equimolar amounts of (R)- and (S)-fluoxetine]. It has a role as an antidepressant and a serotonin uptake inhibitor. It is a conjugate base of a (S)-fluoxetine(1+). It is an enantiomer of a (R)-fluoxetine.
The molecule OC(=O)C(=O)C([O-])=O OC(=O)C(=O)C([O-])=O is oxomalonate(1-). Its functional parent is malonate(1-) . It is a conjugate acid of oxomalonate(2-) . It is also related to or classified as dicarboxylic acid monoanion .