mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCC(C#N)N</smiles> is a nitrile that is pentanenitrile in which one of the alpha-hydrogens is replaced by an amino group. It is a primary amino compound and an aliphatic nitrile.
The molecule <smiles>[H][C@@]12CC[C@@]3(O)C(C)(C)[C@@H](C[C@H](OC(C)=O)[C@]3(C)[C@@]1([H])Cc1occc1C2=C)OC(C)=O</smiles> is A tetracyclic diterpenoid isolated from the seed kernels of Caesalpinia crista that has been found to exhibit antimalarial activity. It has the role of metabolite. It has the role of antimalarial. 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 cyclic ether, tetracyclic diterpenoid.
The molecule <smiles>O1[C@H]([C@H](O)[C@@H](O)[C@H](O)[C@H]1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC=C(O)C=C4)CO</smiles> is A glycosyloxyflavone that is apigenin substituted by a beta-L-glucopyranosyl moiety at position 7 via a glycosidic linkage. Its functional parent is apigenin.  It is also related to or classified as glycosyloxyflavone . It is also related to or classified as dihydroxyflavone, monosaccharide derivative, beta-L-glucoside.
The molecule <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C(=O)C)C</smiles> is N-[(4S,7R,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(CO)[C@H](C(=O)O)N</smiles> is a D-valine derivative that is D-valine which carries a hydroxy group at position 4. It is a non-proteinogenic amino acid and a D-valine derivative.
The molecule <smiles>OC(=O)C(F)(F)F.[H][C@]12C[C@H](O)CC[C@@]11CCN2Cc2cc3OCOc3cc12</smiles> is dihydrovittatine Trifluoroacetic acid. It has the role of metabolite. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC(C)CC(=O)C1=C(C(=C([C@@](C1=O)(CC=C(C)C)O)O)CC=C(C)C)O</smiles> is an optically active cyclic ketone consisting of 3,5,6-trihydroxycyclohexa-2,4-dien-1-one bearing two 3-methylbut-2-en-1-yl substituents at positions 4 and 6 as well as a 3-methylbutanoyl group at the 2-position. It has a role as an antibacterial drug, an antioxidant, a cyclooxygenase 2 inhibitor and a metabolite. It is a diketone, a triol, a cyclic ketone, an aromatic ketone and a tertiary alpha-hydroxy ketone.
The molecule <smiles>CCCCCC(O)C(OCCCCC(=O)OC)C(OC)\C=C\C#CC#CC(O)C=C</smiles> is an acetylenic compound that is (8E)-heptadeca-1,8-diene-4,6-diyne substituted by hydroxy group at positions 6 and 15, a methoxy group at position 8 and a (5-methoxy-5-oxopentyl)oxy group at position 7. Isolated from Centella asiatica, it exhibits antineoplastic activity. 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 diol . It is also related to or classified as methyl ester . It is also related to or classified as secondary alcohol .  It is also related to or classified as acetylenic compound . It is also related to or classified as diether.
The molecule <smiles>[H][N+]([H])(CCNC[C@]1(C)CCC[C@]2(C)c3ccc(cc3CC[C@@]12[H])C(C)C)C[C@]1(C)CCC[C@]2(C)c3ccc(cc3CC[C@@]12[H])C(C)C</smiles> is hydrabamine(1+). It is a conjugate acid of hydrabamine. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O</smiles> is an amino disaccharide comprising a beta-D-mannosyl residue linked (1->4) to an N-acetyl-D-glucosamine residue at the reducing end. It is also related to or classified as amino disaccharide, glucosamine oligosaccharide.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)(O)OP(=O)(O)OC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a polyprenyl glycosyl diphosphate having eleven prenyl units and with beta-D-glucosyl-(1->4)-N-acetyl-D-glucosamine as the glycosyl fragment. It is a conjugate acid of a beta-D-glucosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate(2-).
The molecule <smiles>OC(=O)C(F)(F)F.[H][C@@]12CC[C@H](O)[C@H](O)[C@]11CCN2Cc2cc3OCOc3cc12</smiles> is 4a-dehydroxycrinamabine Trifluoroacetic acid. It has the role of metabolite. It is also related to or classified as organic molecular entity.
The molecule <smiles>C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C=C(C(=C3O)O)O)O)O)O</smiles> is a hexahydroxyflavone that is flavone substituted by hydroxy groups at positions 3, 5, 6, 7, 3' and 4' respectively. It has a role as an antioxidant, an antiviral agent and a plant metabolite. It is a member of flavonols and a hexahydroxyflavone. It derives from a quercetin.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CC4CCOCC4</smiles> is N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-8-(4-oxanylmethyl)-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCc1c(O)cc2C[C@@H](CC\C=C\C)OC(=O)c2c1O</smiles> is an isochromane that is 3,4-dihydroisocoumarin with a butyl substituent at position 7, hydroxy substituents at positions 6 and 8 and a 3E-pent-3-en-1-yl group at position 3. It is isolated from an endophytic fungus, Geotrichum. It has the role of metabolite. It has the role of antitubercular agent. It has the role of antifungal agent. It has the role of antimalarial. Its functional parent is 3,4-dihydroisocoumarin. It is also related to or classified as phenols . It is also related to or classified as isochromanes.
The molecule <smiles>Cc1cc(=O)oc2c3CCCN4CCCc(cc12)c34</smiles> is coumarin 480. It has the role of fluorochrome. It is also related to or classified as 7-aminocoumarins.
The molecule <smiles>CCCCCCCCCCCCCCC</smiles> is a straight-chain alkane with 15 carbon atoms. It is a component of volatile oils isolated from plants species like Scandix balansae. It has a role as an animal metabolite, a plant metabolite and a volatile oil component.
The molecule <smiles>CC(=C)[C@H]1CC[C@](OC(=O)C1)(C)O</smiles> is a (4S)-7-hydroxy-4-isopropenyl-7-methyloxepan-2-one that has R configuration at position 7. It derives from a (1R,4S)-1-hydroxylimonen-2-one. It is an enantiomer of a (4R,7S)-7-hydroxy-4-isopropenyl-7-methyloxepan-2-one.
The molecule <smiles>OC(=O)C(F)(F)F.[H][C@]12C[C@@H](O)C=C[C@@]11CCN2Cc2cc(O)c(OC)cc12</smiles> is (4aS,5R,10bR)-(+)-siculine Trifluoroacetic acid. It has the role of metabolite. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O)NC(=O)C)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O</smiles> is a branched amino nonasaccharide comprised of a hexasaccharide chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, alpha-D-mannose, beta-D-mannose, and two N-acetyl-beta-D-glucosamine residues linked sequentially (1->4), (1->2), (1->3), (1->4) and (1->4), to the beta-D-mannose residue of which is (1->6)-linked a beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-mannosyl trisaccharide branch. It has a role as an epitope. It is an amino nonasaccharide and a glucosamine oligosaccharide.
The molecule <smiles>CC(C)=CCOc1c(CC=C(C)C)c(=O)[nH]c2ccccc12</smiles> is 3-(3-methylbut-2-enyl)-4-(3-methylbut-2-enyloxy)quinolin-2(1H)-one (Structural isomer of Buchapine). It has the role of metabolite. It is also related to or classified as quinolines.
The molecule <smiles>COC1=C(C=CC(=C1)[C@@H]([C@H]2CO[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O)O)O)O</smiles> is a lignan that consists of tetrahydrofuran substituted by a 3,4-dihydroxyphenyl group at position 2, a hydroxymethyl group at position 3 and a hydroxy(4-hydroxy-3-methoxyphenyl)methyl group at position 4. It has been isolated from Taxus yunnanensis. It has a role as a plant metabolite. It is a lignan, a polyphenol, a member of oxolanes and a member of guaiacols.
The molecule <smiles>C(CC(=O)[O-])C(=O)[O-]</smiles> is a dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxy groups of succinic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a C4-dicarboxylate, a dicarboxylic acid dianion and a succinate. It is a conjugate base of a succinate(1-).
The molecule <smiles>OC(=O)C(F)(F)F.[H][C@]12C[C@H](O)CC[C@@]11CCN2Cc2cc(O)c(OC)cc12</smiles> is maritinamine Trifluoroacetic acid. It has the role of metabolite. It is also related to or classified as organic molecular entity.
The molecule <smiles>CCN(CC)c1ccc2c(cc(=O)oc2c1)C(F)(F)F</smiles> is coumarin 481. It has the role of fluorochrome. It is also related to or classified as 7-aminocoumarins.
The molecule <smiles>C[C@]1(CCC[C@]2([C@H]1CC[C@@]3([C@@H]2C[C@H]([C@]4([C@H]3CCC5=C4C(=O)OC5)C)O)C)C)CO</smiles> is a scalarane sesterterpenoid isolated from the marine sponge Hyrtios erectus and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a gamma-lactone, an organic heteropentacyclic compound, a primary alcohol, a scalarane sesterterpenoid, a secondary alcohol and a terpene lactone.
The molecule <smiles>CC(C)=CCC1(C(=O)Nc2ccccc2C1=O)C(C)(C)C=C</smiles> is Buchapine. It has the role of metabolite. It is also related to or classified as quinolines.
The molecule <smiles>[H+].CCN(CC)CCOC(=O)c1ccc(N)cc1</smiles> is an organic cation that is the monoprotonated form of procaine. It is a conjugate acid of procaine. It is also related to or classified as organic cation.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3CC3</smiles> is N-[(4S,7S,8R)-5-[cyclopropyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC([C@H]([C@@H]5O)O)(C)C)CO)O)C)C)(C)C)O</smiles> is a pentacyclic triterpenoid that is olean-12-ene substituted by hydroxy groups at positions 3, 16, 21, 22 and 28 (the 3beta,16alpha,21beta,22alpha stereoisomer). It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a pentol and a sapogenin. It derives from a hydride of an oleanane.
The molecule <smiles>OC(=O)C(F)(F)F.[H][C@]12C[C@H](O)C=C[C@@]11CCN2Cc2cc(O)c(OC)cc12</smiles> is (+)-8-O-demethylmaritidine Trifluoroacetic acid. It has the role of metabolite. It is also related to or classified as organic molecular entity.
The molecule <smiles>CCC(C)CCCCCCCCCCCCCCCO</smiles> is a long-chain primary fatty alcohol that is octadecan-1-ol (stearyl alcohol) substituted by a methyl group at position 16. It derives from an octadecan-1-ol.
The molecule <smiles>[K+].[K+].[H]C(C=C([H])C1=[N+](CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O)=CC([H])=C1N(CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)C(O)=O</smiles> is NIR-4 dye. It has the role of fluorochrome. It is also related to or classified as cyanine dye, organic potassium salt.
The molecule <smiles>CCC1=C(C)C2=[N+]3C1=Cc1c(C)c4C(=O)[C@H](C(=O)OC)C5=C6C(CCC(O)=O)=C(C)C7=[N+]6[Mg--]3(n1c45)n1c(=C7)c(C)c(C=C)c1=C2</smiles> is an analogue of chlorophyll that lacks the phytol side-chain. The parent of the protochlorophyllide class. It has the role of biological pigment. It is a conjugate acid of protochlorophyllide(1-). It is also related to or classified as protochlorophyllides.
The molecule <smiles>[H][C@]12C[C@@]3([H])[C@]4([H])CCC5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@](CCC(C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(OC)O2)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O</smiles> is A steroid saponin that consists of (3beta,22R)-22-methoxyfurostan-3,26-diol attached to a beta-D-glucopyranosyl residue at position 26 and a beta-D-glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->3)]-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl residue at position 3 via a glycosidic linkage. Isolated from Brunfelsia grandiflora, it exhibits antileishmanial activity. It has the role of metabolite. It has the role of antileishmanial agent. It is also related to or classified as steroid saponin.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3CCOCC3</smiles> is N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-5-[4-oxanyl(oxo)methyl]-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC(=C(C=C1C(C(=O)[O-])O)O)O</smiles> is a hydroxy monocarboxylic acid anion that is the conjugate base of 3,4-dihydroxymandelic acid. It has a role as a human metabolite. It is a conjugate base of a 3,4-dihydroxymandelic acid.
The molecule <smiles>Cc1cc2O[C@@]3(C)[C@@H](O)C=CC(O)=C3C(=O)c2c(O)c1-c1c(C)cc2O[C@@]3(C)C(=O)C=CC(O)=C3C(=O)c2c1O</smiles> is A  biaryl that is 5',10a'-dihydro-9H,9'H-2,2'-bixanthene-5,9,9'(10aH)-trione substituted by hydroxy groups at positions 1, 1', 5', 8 and 8' and methyl groups at positions 3, 3', 10a and 10a'. Isolated from the cultures of a Hawaiian isolate of the fungus Phoma species, it exhibits antibacterial and antifungal activities. It has the role of antibacterial agent. It has the role of fungal metabolite. It is also related to or classified as polyketide . It is also related to or classified as polyphenol, xanthones, biaryl.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC=NC=C3</smiles> is N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(pyridin-4-yl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>Cl[Zn-2](Cl)(Cl)Cl</smiles> is a divalent inorganic anion composed of four chlorine atoms bound to a central zinc atom. It is a divalent inorganic anion and a zinc coordination entity.
The molecule <smiles>CCC(=O)O[C@@H]1[C@@H]2[C@@]34CO[C@]2([C@@H](O)[C@H](O)[C@@H]3[C@@]2(C)CC(=O)C(OC(=O)CC)=C(C)[C@@H]2C[C@H]4OC1=O)C(=O)OC</smiles> is A quassinoid that is the 3,15-di-O-propionyl derivative of bruceolide. It has been isolated from  Brucea javanica and Brucea sumatrana. It has the role of plant metabolite. Its functional parent is bruceolide. It is also related to or classified as delta-lactone . It is also related to or classified as diol . It is also related to or classified as methyl ester . It is also related to or classified as enol . It is also related to or classified as propanoate ester .   It is also related to or classified as enone . It is also related to or classified as cyclic ether, organic heteropentacyclic compound, quassinoid.
The molecule <smiles>C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)N)O</smiles> is a dTDP-sugar having 3-amino-3,6-dideoxy-alpha-D-galactopyranose (3-amino-3-deoxy-alpha-D-fucopyranose) as the sugar component. It derives from a 3-amino-3,6-dideoxy-alpha-D-galactopyranose. It is a conjugate acid of a dTDP-3-amino-3,6-dideoxy-alpha-D-galactopyranose(1-).
The molecule <smiles>C([C@@H]1[C@@H]([C@@H](C(O1)(CO)O)O)O)OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion that is the dianion of D-tagatofuranose 6-phosphate. It has a role as a human metabolite. It is a conjugate base of a D-tagatofuranose 6-phosphate.
The molecule <smiles>Cc1cc(O)c(C(=O)c2c(O)ccc(O)c2C)c(O)c1-c1c(C)cc(O)c(C(=O)c2c(O)ccc(O)c2C)c1O</smiles> is A member of the class of biphenyls that is 6,6'-dimethylbiphenyl-2,2',4,4'-tetrol which has been substituted by 3,6-dihydroxy-2-methylbenzoyl groups at positions 3 and 3'. Isolated from the cultures of a Hawaiian isolate of the fungus Phoma species, it exhibits antibacterial and antifungal activities. It has the role of antibacterial agent. It has the role of antifungal agent. It has the role of fungal metabolite.  It is also related to or classified as polyketide . It is also related to or classified as biphenyls, polyphenol.
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@H](CO2)C)CC3=CC=NC=C3)C)OC)C</smiles> is N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(pyridin-4-ylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@]12CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@]4(CC[C@]3([C@@H]1CC(CC2)(C)C)C)C)CC[C@@H]([C@@H]5CC(=O)O)O)C)C</smiles> is a pentacyclic triterpenoid isolated from the leaves of Garcia parviflora. It is a pentacyclic triterpenoid and a hydroxy monocarboxylic acid. It derives from a friedelin.
The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3Cl)C(=O)N(C[C@H]1OC)C)C</smiles> is 2-chloro-N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC(=O)[C@@]12OC[C@@]34[C@H]1[C@@H](OC(C)=O)C(=O)O[C@@H]3C[C@H]1C(C)=C(OC(C)=O)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O</smiles> is A  quassinoid that is the 3,15-di-O-acetyl derivative of bruceolide. It has been isolated from  Brucea javanica and Brucea sumatrana. It has the role of antimalarial. It has the role of plant metabolite. Its functional parent is bruceolide. It is also related to or classified as delta-lactone . It is also related to or classified as diol . It is also related to or classified as methyl ester . It is also related to or classified as enol .   It is also related to or classified as acetate ester . It is also related to or classified as enone . It is also related to or classified as cyclic ether, organic heteropentacyclic compound, quassinoid.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)(O)O[C@H]1[C@@H]([C@H]([C@H](CO1)N)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a polyprenyl glycosyl phosphate. It derives from a 4-amino-4-deoxy-alpha-L-arabinopyranose and an all-trans-undecaprenol. It is a tautomer of a 4-azaniumyl-4-deoxy-alpha-L-arabinopyranosyl undecaprenyl phosphate.
The molecule <smiles>Cc1cc2O[C@@]3(C)[C@@H](O)C=CC(O)=C3C(=O)c2c(O)c1-c1c(C)cc2O[C@@]3(C)[C@@H](O)C=CC(O)=C3C(=O)c2c1O</smiles> is A biaryl that is 5,5',10a,10a'-tetrahydro-9H,9'H-2,2'-bixanthene-9,9'-dione substituted by hydroxy groups at positions 1, 1', 5, 5', 8 and 8' and methyl groups at positions 3, 3', 10a and 10a'. Isolated from the cultures of a Hawaiian isolate of the fungus Phoma species, it exhibits antibacterial activity. It has the role of antibacterial agent. It has the role of fungal metabolite. It is also related to or classified as polyketide . It is also related to or classified as polyphenol, xanthones, biaryl.
The molecule <smiles>NCC[C@@H](O)CNCCCC[C@H](N)C([O-])=O</smiles> is A L-alpha-amino acid anion obtained by the deprotonation of the carboxy group of hypusine. It is also related to or classified as L-alpha-amino acid anion .
The molecule <smiles>CCCNS(=O)(=O)NC1=C(C(=NC=N1)OCCOC2=NC=C(C=N2)Br)C3=CC=C(C=C3)Br</smiles> is a member of the class of sulfamides in which the two amino groups of sulfonamide are substituted by 5-(4-bromophenyl)-6-{2-[(5-bromopyrimidin-2-yl)oxy]ethoxy}pyrimidin-4-yl and propyl groups. An orphan drug used for the treatment of pulmonary arterial hypertension. It has a role as an endothelin receptor antagonist, an antihypertensive agent and an orphan drug. It is an organobromine compound, a member of pyrimidines, an aromatic ether, a ring assembly and a member of sulfamides. It derives from an ethylene glycol and an ACT-132577.
The molecule <smiles>CCC(=O)O[C@@H]1[C@@H]2[C@@]34CO[C@]2([C@@H](O)[C@H](O)[C@@H]3[C@@]2(C)CC(=O)C(O)=C(C)[C@@H]2C[C@H]4OC1=O)C(=O)OC</smiles> is A quassinoid that is the 15-O-propionyl derivative of bruceolide. It has been isolated from  Brucea javanica and Brucea sumatrana. It has the role of plant metabolite. Its functional parent is bruceolide. It is also related to or classified as delta-lactone . It is also related to or classified as methyl ester .  It is also related to or classified as enol . It is also related to or classified as propanoate ester .   It is also related to or classified as enone . It is also related to or classified as triol, cyclic ether, organic heteropentacyclic compound, quassinoid.
The molecule <smiles>C1=CC(=CC=C1/C=C/C(=O)NCCCCNCCCNC(=O)/C=C/C2=CC=C(C=C2)O)O</smiles> is a secondary amino compound that is spermidine in which each of the primary amino groups has been mono-acylated by formal condensation with trans-coumaric acid. It has a role as a plant metabolite. It is an enamide, a polyphenol, a secondary amino compound and a secondary carboxamide. It derives from a spermidine and a trans-4-coumaric acid. It is a conjugate base of a N(1),N(8)-bis(coumaroyl)spermidine(1+).
The molecule <smiles>C(CC(=O)O)C[C@@](CC(=O)O)(C(=O)O)O</smiles> is a chiral tricarboxylic acid in which a central carbon carries hydroxy, carboxy, carboxymethyl and 3-carboxypropyl substituents with R-configuration at the chiral centre. It is a tricarboxylic acid and a tertiary alcohol. It is a conjugate acid of a (2R)-dihomocitrate(3-).
The molecule <smiles>OC(=O)[C@H](Cc1c[nH]cn1)NC(=O)Cc1c[nH]c2cc(Br)ccc12</smiles> is A N-acylamino acid that is L-histidine acylated at the nitrogen atom of the amino group by a (6-bromo-1H-indol-3-yl)acetyl residue. Isolated from the venom of the sea anemone Bunodosoma cangicum, it exhibits analgesic activity. It has the role of analgesic. It has the role of marine metabolite.  It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as organobromine compound . It is also related to or classified as indoles, L-histidine derivative.
The molecule <smiles>CC(C1=CC(=C(C(=C1)OC)O)OC)O</smiles> is a member of the class of benzyl alcohols that is ethanol substituted by a phenyl group at position 1 which in turn is substituted by methoxy groups at positions 3 and 5 and a hydroxy group at position 4 respectively. It is a member of phenols, a dimethoxybenzene and a member of benzyl alcohols.
The molecule <smiles>CCNc1cc2[o+]c3c4CCCN5CCCc(cc3nc2c2ccccc12)c45</smiles> is oxazine-750. It has the role of fluorochrome. It is also related to or classified as organic cation, organic heterohexacyclic compound.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CC=CC=N3</smiles> is N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyridinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC(=O)[C@@]12OC[C@@]34[C@H]1[C@@H](OC(C)=O)C(=O)O[C@@H]3C[C@H]1C(C)=C(O)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O</smiles> is A  quassinoid that is the 15-O-acetyl derivative of bruceolide. It has been isolated from Brucea javanica and Brucea sumatrana. It has the role of antifeedant. It has the role of plant metabolite. Its functional parent is bruceolide. It is also related to or classified as delta-lactone . It is also related to or classified as methyl ester .  It is also related to or classified as enol .   It is also related to or classified as acetate ester . It is also related to or classified as enone . It is also related to or classified as triol, cyclic ether, organic heteropentacyclic compound, quassinoid.