mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1C2=CC(CC[C@@]2([C@]3([C@H](C[C@]4([C@]([C@@]3(C1)[H])(CC[C@@H]4O)[H])C)O)[H])C)=O</smiles> is an androstanoid that is testosterone carrying an additional hydroxy substituent at the 11beta-position. It has the role of marine metabolite. It has the role of human xenobiotic metabolite. It has the role of bacterial xenobiotic metabolite. Its functional parent is testosterone.  It is also related to or classified as 17beta-hydroxy steroid . It is also related to or classified as 11beta-hydroxy steroid . It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as C19-steroid, androstanoid.
The molecule <smiles>Clc1ccc(c(Cl)c1)-c1cc(Cl)c(Cl)c(Cl)c1</smiles> is 2,3',4,4',5'-Pentachlorobiphenyl. It is also related to or classified as dichlorobenzene . It is also related to or classified as trichlorobenzene . It is also related to or classified as pentachlorobiphenyl.
The molecule <smiles>CC(=O)N[C@@H](CCP(O)=O)C(O)=O</smiles> is N-Acetyldemethylphosphinothricin. It is a conjugate acid of N-Acetyldemethylphosphinothricinate (2-). It is also related to or classified as N-acyl-amino acid.
The molecule <smiles>Clc1ccc(cc1)-c1cc(Cl)c(Cl)c(Cl)c1Cl</smiles> is 2,3,4,4',5-Pentachlorobiphenyl. It is also related to or classified as tetrachlorobenzene . It is also related to or classified as pentachlorobiphenyl, monochlorobenzenes.
The molecule <smiles>C1=C(C(=C2C(=C1)C=CC(O2)=O)CC=C(C)C)O</smiles> is A hydroxycoumarin that is umbelliferone in which the hydrogen at position 8 has been replaced by a prenyl group. It has the role of antifungal agent. It has the role of plant metabolite. Its functional parent is umbelliferone. It is also related to or classified as hydroxycoumarin.
The molecule <smiles>Clc1ccc(cc1Cl)-c1cc(Cl)c(Cl)c(Cl)c1Cl</smiles> is 2,3,3',4,4',5-Hexachlorobiphenyl. It is also related to or classified as dichlorobenzene . It is also related to or classified as tetrachlorobenzene . It is also related to or classified as hexachlorobiphenyl.
The molecule <smiles>Clc1ccc(-c2cc(Cl)c(Cl)c(Cl)c2)c(Cl)c1Cl</smiles> is 2,3,3',4,4',5'-Hexachlorobiphenyl. It is also related to or classified as trichlorobenzene . It is also related to or classified as hexachlorobiphenyl.
The molecule <smiles>Brc1cc(Br)c(Oc2cc(Br)c(Br)cc2Br)cc1Br</smiles> is 2,2',4,4',5,5'-Hexabromodiphenyl ether.  It is also related to or classified as organobromine compound . It is also related to or classified as aromatic ether.
The molecule <smiles>[H][C@]12O[C@@]1([H])[C@@]1([H])C[C@]2([H])[C@]2([H])[C@@]1([H])[C@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl</smiles> is an organochlorine compound resulting from the epoxidation of the double bond of isodrin. It is the endo, endo stereoisomer of dieldrin. It is an insecticide mainly used on field crops such as cotton and grains and has also been used as a rodenticide to control mice and voles. The product is banned in many countries since it is a persistent organic pollutant. It has the role of rodenticide. It has the role of avicide. It has the role of xenobiotic. It has the role of neurotoxin. It has the role of persistent organic pollutant. Its functional parent is Isodrin.  It is also related to or classified as epoxide . It is also related to or classified as organochlorine insecticide.
The molecule <smiles>Brc1cc(Br)c(Br)c(Oc2c(Br)cc(Br)c(Br)c2Br)c1</smiles> is 2,2',3,3',4',5,6'-Heptabromodiphenyl ether.  It is also related to or classified as organobromine compound . It is also related to or classified as aromatic ether.
The molecule <smiles>Brc1cc(Br)c(Oc2c(Br)cc(Br)c(Br)c2Br)cc1Br</smiles> is 2,2',3,4,4',5',6-Heptabromodiphenyl ether.  It is also related to or classified as organobromine compound . It is also related to or classified as aromatic ether.
The molecule <smiles>Brc1cc(Br)c(Oc2cc(Br)c(Br)cc2Br)c(Br)c1</smiles> is 2,2',4,4',5,6'-Hexabromodiphenyl ether.  It is also related to or classified as organobromine compound . It is also related to or classified as aromatic ether.
The molecule <smiles>C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC(O)=O)C)[Mg-2]735)[C@H](C(C8C6C)=O)C(=O)OC)[C@@H]([C@H]4C)CC)C(=C2C)C(O)C</smiles> is A chlorophyllide obtained by hydrolysis of the terpenoid ester moiety of 3-(1-hydroxyethyl)bacteriochlorophyll a. It has the role of bacterial metabolite. It is a conjugate acid of 3-(1-hydroxyethyl)bacteriochlorophyllide a(2-). It is also related to or classified as methyl ester . It is also related to or classified as dicarboxylic acid monoester, chlorophyllide.
The molecule <smiles>[C@@H]1([C@@]2([C@@]([C@@]3(C(C[C@@H](O)CC3)=C1)C)(CC[C@]4([C@]2(CCC4=O)[H])C)[H])[H])O</smiles> is an androstanoid that is dehydroepiandrosterone carrying an additional hydroxy substituent at the 7alpha-position. It has the role of antioxidant. It has the role of estrogen. It has the role of anti-inflammatory agent. It has the role of human xenobiotic metabolite. It has the role of rat metabolite. Its functional parent is dehydroepiandrosterone. It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid . It is also related to or classified as 17-oxo steroid . It is also related to or classified as 7alpha-hydroxy steroid . It is also related to or classified as androstanoid.
The molecule <smiles>C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC(O)=O)C)[Mg-2]735)[C@H](C(C8C6C)=O)C(=O)OC)[C@@H]([C@H]4C)CC)C(=C2C)C(=O)C</smiles> is A chlorophyllide obtained by hydrolysis of the terpenoid ester moiety of bacteriochlorophyll a. It has the role of bacterial metabolite. It is a conjugate acid of bacteriochlorophyllide a(2-). It is also related to or classified as methyl ester . It is also related to or classified as dicarboxylic acid monoester, chlorophyllide, methyl ketone.
The molecule <smiles>Clc1cc(Cl)c(cc1Cl)-c1cc(Cl)c(Cl)c(Cl)c1</smiles> is 2,3',4,4',5,5'-Hexachlorobiphenyl. It is also related to or classified as trichlorobenzene . It is also related to or classified as hexachlorobiphenyl.
The molecule <smiles>C[N+]1(C)C[C@H](O)C[C@H]1C([O-])=O</smiles> is an amino-acid betaine that is trans-4-hydroxy-L-proline zwitterion in which both of the hydrogens attached to the nitrogen have been replaced by methyl groups. It has the role of plant metabolite. Its functional parent is trans-4-hydroxy-L-proline zwitterion.   It is also related to or classified as secondary alcohol . It is also related to or classified as amino-acid betaine, pyrrolidine alkaloid.
The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@@]2(C[C@H](C1)O)[H])[H])(CC[C@@]4([C@@H](CCC([O-])=O)C)[H])[H])C)[H])C</smiles> is A bile acid anion that is the conjugate base of isolithocholic acid, obtained by deprotonation of the carboxy group. The 3beta-hydroxy epimer of lithocholate. It is the major microspecies at pH 7.3. It is also related to or classified as cholanic acid anion, bile acid anion.
The molecule <smiles>C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC(O)=O)C)[Mg-2]753)CC(C8C6C)=O)C(=C4C)CC)C(=C2C)C=C</smiles> is A chlorophyllide obtained by hydrolysis of the terpenoid ester moiety of 3-vinylbacteriochlorophyll d. It has the role of bacterial metabolite. It is a conjugate acid of 3-vinylbacteriochlorophyllide d(1-). It is also related to or classified as monocarboxylic acid, chlorophyllide.
The molecule <smiles>Clc1cc(cc(Cl)c1Cl)-c1cc(Cl)c(Cl)c(Cl)c1Cl</smiles> is 2,3,3',4,4',5,5'-Heptachlorobiphenyl. It is also related to or classified as tetrachlorobenzene . It is also related to or classified as trichlorobenzene . It is also related to or classified as heptachlorobiphenyl.
The molecule <smiles>C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC(O)=O)C)[Mg-2]735)[C@H](C(C8C6C)=O)C(=O)OC)C(=C4C)CC)C(=C2C)C(O)C</smiles> is A chlorophyllide obtained by hydrolysis of the terpenoid ester moiety of 3-(1-hydroxyethyl)chlorophyll a. It has the role of bacterial metabolite. It is a conjugate acid of 3-(1-hydroxyethyl)chlorophyllide a(2-). It is also related to or classified as methyl ester . It is also related to or classified as dicarboxylic acid monoester, chlorophyllide.
The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@H](C1)O)[H])O)[H])(CC[C@@]4([C@@H](CCC(O)=O)C)[H])[H])C)[H])C</smiles> is A dihydroxy-5beta-cholanic acid in which the two hydroxy groups are located at positions 3beta and 7alpha. The 3beta-hydroxy epimer of chenodeoxycholic acid. It has the role of human metabolite. It is a conjugate acid of 3beta,7alpha-dihydroxy-5beta-cholan-24-oate.   It is also related to or classified as 3beta-hydroxy steroid . It is also related to or classified as 7alpha-hydroxy steroid . It is also related to or classified as dihydroxy-5beta-cholanic acid, bile acid.
The molecule <smiles>Clc1ccc(cc1Cl)-c1cc(Cl)c(Cl)cc1Cl</smiles> is 2,3',4,4',5-Pentachlorobiphenyl. It is also related to or classified as dichlorobenzene . It is also related to or classified as trichlorobenzene . It is also related to or classified as pentachlorobiphenyl.
The molecule <smiles>CN[C@H]1[C@H](O)[C@@H](O)[C@H](N)[C@@H](O[C@H]2O[C@H]([C@H](C)N)[C@@H](O)[C@H](O)[C@H]2N)[C@@H]1O</smiles> is an amino cyclitol glycoside that is (1R,2S,3S,4S,5S,6R)-2-amino-1,3,4,6-tetrahydroxy-5-(methylamino)cyclohexane in which the hydroxy group at position 1 is glycosylated by a heptapyranosyl residue. It has the role of bacterial metabolite. It is also related to or classified as amino cyclitol glycoside, aminoglycoside antibiotic, aldoheptose derivative.
The molecule <smiles>C(C(CP(=O)([O-])[H])(C([O-])=O)O)C([O-])=O</smiles> is A dicarboxylic acid anion obtained by deprotonation of the carboxy and phosphino group of phosphinomethylmalic acid. It is also related to or classified as dicarboxylic acid anion.
The molecule <smiles>C(\[C@H](CCCC(O)=O)O)=C\C=C\C=C\[C@@H](C\C=C/C=C/[C@@H](CC)O)O</smiles> is A resolvin that is (6Z,8E,10E,14Z,16E)-icosa-6,8,10,14,16-pentaenoic acid which is substituted at positions 5, 12 and 18 by hydroxy groups (the 5S,12R,18R stereoisomer). It has the role of anti-inflammatory agent. It has the role of human xenobiotic metabolite. It is a conjugate acid of resolvin E1(1-).     It is also related to or classified as long-chain fatty acid . It is also related to or classified as resolvin, hydroxy polyunsaturated fatty acid, triol, nonclassic icosanoid.
The molecule <smiles>CC1(C)[C@@H]2C[C@]3(O)CC(=O)[C@H]([C@@H]2[C@H]3O)C2=COc3cc(O)ccc3[C@@H]12</smiles> is Deoxymiroestrol. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC([O-])=O)C)[Mg-2]735)[C-](C(C8C6C)=O)C(=O)OC)[C@@H]([C@H]4C)CC)C(=C2C)C(O)C</smiles> is A cyclic tetrapyrrole anion that is obtained from 3-(1-hydroxyethyl)bacteriochlorophyllide a via deprotonation of the carboxy group and formation of a carbide ion. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has the role of bacterial metabolite. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as cyclic tetrapyrrole anion.
The molecule <smiles>[C@@H]1(N2C(NC(=O)C(=C2)C)=O)O[C@H](COP(OP(O[C@H]3O[C@@H]([C@H](CC3)[NH+](C)C)C)(=O)[O-])(=O)[O-])[C@H](C1)O</smiles> is A nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups and protonation of the amino group of dTDP-alpha-D-forosamine; major species at pH 7.3. It has the role of bacterial metabolite. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC([O-])=O)C)[Mg-2]735)[C-](C(C8C6C)=O)C(=O)OC)[C@@H]([C@H]4C)CC)C(=C2C)C(=O)C</smiles> is A cyclic tetrapyrrole anion that is obtained from bacteriochlorophyllide a via deprotonation of the carboxy group and formation of a carbide ion. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has the role of bacterial metabolite. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as cyclic tetrapyrrole anion.
The molecule <smiles>[C@@H]1(N2C(NC(=O)C(=C2)C)=O)O[C@H](COP(OP(O[C@H]3O[C@@H](C(CC3)=O)C)(=O)[O-])(=O)[O-])[C@H](C1)O</smiles> is A nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of dTDP-4-dehydro-2,3,6-trideoxy-alpha-D-glucose; major species at pH 7.3. It has the role of bacterial metabolite. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>Brc1ccc(Oc2cc(Br)ccc2Br)c(Br)c1</smiles> is 2,2',4,5'-Tetrabromodiphenyl ether.  It is also related to or classified as organobromine compound . It is also related to or classified as aromatic ether.
The molecule <smiles>C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC([O-])=O)C)[Mg-2]753)CC(C8C6C)=O)C(=C4C)CC)C(=C2C)C=C</smiles> is A cyclic tetrapyrrole anion that is the conjugate base of 3-vinylbacteriochlorophyllide d, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of bacterial metabolite. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as cyclic tetrapyrrole anion.
The molecule <smiles>COc1ccc2ccc3C4OC4C=c4ccc1c2c34</smiles> is 1-Methoxypyrene-6,7-oxide. It is also related to or classified as organic heteropentacyclic compound, organic polycyclic compound.
The molecule <smiles>C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC([O-])=O)C)[Mg-2]735)[C-](C(C8C6C)=O)C(=O)OC)C(=C4C)CC)C(=C2C)C(O)C</smiles> is A cyclic tetrapyrrole anion that is obtained from 3-(1-hydroxyethyl)chlorophyllide a via deprotonation of the carboxy group and formation of a carbide ion. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has the role of bacterial metabolite. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as cyclic tetrapyrrole anion.
The molecule <smiles>Brc1ccc(Oc2ccc(Br)cc2Br)c(Br)c1</smiles> is 2,2',4,4'-Tetrabromodiphenyl ether.  It is also related to or classified as organobromine compound . It is also related to or classified as aromatic ether.
The molecule <smiles>O(C=1C=C(C(=CC1Br)Br)Br)C=2C=CC(=CC2Br)Br</smiles> is A polybromodiphenyl ether that is diphenyl ether in which the hydrogens at the 2, 4, 5, 2', and 4' positions have been replaced by bromines. It is also related to or classified as polybromodiphenyl ether.
The molecule <smiles>CC1=C(CC(O)=O)OC(=O)C1</smiles> is 4-Methyl-3-oxoadipate-enol-lactone. It is also related to or classified as carboxylic acid . It is also related to or classified as gamma-lactone .
The molecule <smiles>OC(=O)C1CC2=C3C(C=CC4=C3C(C=C2)=CC=C4)=C1</smiles> is A member of the class of pyrenes that is 1,2-dihydropyrene substituted by a carboxy group at position 2. It has the role of bacterial xenobiotic metabolite. It is also related to or classified as carbotetracyclic compound, monocarboxylic acid, pyrenes.
The molecule <smiles>[C@@H]1(N2C(NC(=O)C(=C2)C)=O)O[C@H](COP(OP(O[C@H]3O[C@@H]([C@H](CC3)[NH3+])C)(=O)[O-])(=O)[O-])[C@H](C1)O</smiles> is A nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups and protonation of the amino group of dTDP-4-amino-2,3,4,6-tetradeoxy-alpha-D-glucose; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of (2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E)-decaprenyl diphosphate. Major structure at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>Cc1cc(O)c(O)cc1[N+]([O-])=O</smiles> is A nitrotoluene that is 2-nitrotoluene carrying two hydroxy substituents at positions 4 and 5. It has the role of bacterial xenobiotic metabolite.  It is also related to or classified as catechols . It is also related to or classified as nitrotoluene.
The molecule <smiles>[Na+].[Na+].[Na+].[H][C@@]1(OC(=O)C(OP([O-])([O-])=O)=C1[O-])[C@@H](O)CO</smiles> is an organic sodium salt that is the trisodium salt of L-ascorbic acid 2-phosphate. It is a stable vitamin C derivative which is a highly effective antioxidant that has demonstrated efficacy in treating acne. It has the role of antioxidant. It is also related to or classified as organic sodium salt.
The molecule <smiles>C[C@H]1O[C@H](CC(O)=O)Cc2c(O)c3cccc(O)c3c(O)c12</smiles> is Dihydrokalafungin dihydroquinone form. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP(O)(=O)OP(O)(O)=O</smiles> is A decaprenyl diphosphate having (Z)-stereochemistry about all but one of the double bonds. It is a conjugate acid of (2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E)-decaprenyl diphosphate(3-). It is also related to or classified as decaprenyl diphosphate .
The molecule <smiles>C[C@@H](CC(O)=O)C(=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 resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of (2S)-methylsuccinic acid. It is a conjugate acid of (2S)-methylsuccinyl-CoA(5-). It is also related to or classified as acyl-CoA .
The molecule <smiles>CC1(O)O[C@H](CC(O)=O)CC2=C1C(=O)c1c(O)cccc1C2</smiles> is (S)-Hemiketal. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C(\[C@H](CCCC([O-])=O)O)=C\C=C\C=C\[C@@H](C\C=C/C=C/[C@@H](CC)O)O</smiles> is an icosanoid anion resulting from the removal of a proton from the carboxy group of resolvin E1; major species at pH 7.3. It has the role of anti-inflammatory agent. It has the role of human xenobiotic metabolite. It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as hydroxy fatty acid anion, icosanoid anion, polyunsaturated fatty acid anion.
The molecule <smiles>C[C@@H](CC([O-])=O)C(=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 oxoanion arising from deprotonation of the phosphate, diphosphate and carboxy groups of (2S)-methylsuccinyl-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA oxoanion.
The molecule <smiles>NC(=[NH2+])c1ccc(NN=Nc2ccc(cc2)C(N)=[NH2+])cc1</smiles> is A carboxamidinium ion resulting from the protonation of both of the amidino groups of diminazene. The major species at pH 7.3. It has the role of antiparasitic agent. It has the role of trypanocidal drug. It is a conjugate acid of diminazene. It is also related to or classified as carboxamidinium ion.
The molecule <smiles>NC(=N)c1ccc(NN=Nc2ccc(cc2)C(N)=N)cc1</smiles> is A triazene derivative that is triazene in which each of the terminal nitrogens is substituted by a 4-carbamimidoylphenyl group. It has the role of antiparasitic agent. It has the role of trypanocidal drug. It is also related to or classified as carboxamidine . It is also related to or classified as triazene derivative .
The molecule <smiles>Oc1c(Br)cc(Br)cc1-c1cc(Br)cc(Br)c1OP(O)(O)=O</smiles> is Bromofenofos.  It is also related to or classified as organobromine compound . It is also related to or classified as biphenyls.
The molecule <smiles>[Mg++].CCC([O-])=O.CCC([O-])=O</smiles> is an organic magnesium salt of propionic acid. It is used in animal feedstuff and also as a preservative in cosmetics. It is also related to or classified as organic magnesium salt.
The molecule <smiles>CC(O)=O.CC(O)=O.ClC1=CC=C(NC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NC2=CC=C(Cl)C=C2)C=C1</smiles> is the acetate salt of chlorhexidine. It is a disinfectant used for bacterial control in hospital, agricultural and domestic environments. It has the role of antibacterial agent. It has the role of antiinfective agent. It has the role of antifungal agent. It has the role of antifouling biocide. It is also related to or classified as acetate salt.
The molecule <smiles>CC(C)[C@H](NC(O)=O)C(=O)N[C@H](C)c1nc2ccc(F)cc2s1</smiles> is A carboxamide resulting from the formal condensation of the carboxy group of L-valine with (1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethylamine and replacement of one of the hydrogens attached to the alpha-amino group by a carboxy group. It is the active form of the fungicide benthiavalicarb isopropyl (in which the carbamic acid group has been converted to the corresponding isopropyl ester). It has the role of antifungal agrochemical.  It is also related to or classified as organofluorine compound . It is also related to or classified as carboxamide . It is also related to or classified as valine derivative, valinamide fungicide, benzothiazole fungicide, benzothiazoles.
The molecule <smiles>Nc1ccc(cc1)S(=O)(=O)c1ccc(N)cc1S(N)(=O)=O</smiles> is Sulfamoyldapsone.  It is also related to or classified as sulfonamide . It is also related to or classified as benzenes.
The molecule <smiles>COC(=O)Nc1cccc(OC(=O)Nc2cccc(C)c2)c1</smiles> is A carbamate ester that is (3-methylphenyl)carbamic acid in which the hydrogen of the hydroxy group has been replaced by a 3-[(methoxycarbonyl)amino]phenyl group. It has the role of herbicide. It has the role of xenobiotic. It has the role of environmental contaminant. It is also related to or classified as carbamate ester.
The molecule <smiles>C\C(N(Cc1cnc(C)nc1N)C=O)=C(\CCO)SS\C(CCO)=C(/C)N(Cc1cnc(C)nc1N)C=O</smiles> is Thiamine disulfide. It is also related to or classified as homoallylic alcohol .  It is also related to or classified as organic disulfide . It is also related to or classified as formamides, aminopyrimidine.
The molecule <smiles>C1(C=C(C(C=C1C)=O)[O-])=O</smiles> is an organic anion obtained by deprotonation of the hydroxy group of 2-hydroxy-5-methylquinone. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as organic anion.
The molecule <smiles>C[C@H]1O[C@H](CC(O)=O)Cc2c(O)c3c(O)ccc(O)c3c(O)c12</smiles> is DHK-OH. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CNC(=S)[S-].[Na+]</smiles> is metam-sodium. It has the role of proinsecticide. It has the role of profungicide. It has the role of proherbicide. It has the role of pronematicide. It is also related to or classified as organic sodium salt, organosulfur insecticide.
The molecule <smiles>[Cl-].CCCOC(=O)NCCC[NH+](C)C</smiles> is Propamocarb hydrochloride. It is also related to or classified as carbamate fungicide, organic molecular entity.
The molecule <smiles>COP(=S)(OC)Oc1c(Cl)cc(C)cc1Cl</smiles> is an organic thiophosphate that is 2,6-dichloro-4-methylphenol in which the hydrogen of the hydroxy group group has been replaced by a dimethoxyphosphorothioyl group. Tolclofos-methyl is a phospholipid biosynthesis inhibitor and fungicide that is used for controlling soil-borne diseases caused by Typhula incarnata, Corticium rolfsii, Typhula ishikariensis, and Rhizoctonia solani. It has the role of antifungal agrochemical. It is also related to or classified as dichlorobenzene . It is also related to or classified as organic thiophosphate.
The molecule <smiles>COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ncccc2C(F)(F)F)n1</smiles> is Flazasulfuron.  It is also related to or classified as sulfonamide . It is also related to or classified as pyridines.
The molecule <smiles>[Zn++].CC(CNC([S-])=S)NC([S-])=S</smiles> is A polymeric complex of zinc with the propylene 1,2-bis(dithiocarbamate) anionic ligand. A fungicide, it is used to control a wide range of fungal diseases, including downy mildew, brown rot, black rot, red fire, leaf spot, and blight in crops such as grapes, tomatoes, potatoes, berries, citrus, rice and tea. It has the role of antifungal agrochemical. It is also related to or classified as macromolecule . It is also related to or classified as zinc coordination entity, dithiocarbamate salt.