anonymous041/ChEBI-Augmented huggingface dataset:
The molecule C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)C(=O)NC(C)C C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)C(=O)NC(C)C is 4-(dimethylamino)-N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC[C@H](C)\C=C\C1=CC2=C(Cl)C(=O)[C@@]3(C)OC(=O)[C@H]([C@H]3C2=CO1)C(=O)[C@@H](C)[C@H](C)O CC[C@H](C)\C=C\C1=CC2=C(Cl)C(=O)[C@@]3(C)OC(=O)[C@H]([C@H]3C2=CO1)C(=O)[C@@H](C)[C@H](C)O is an azaphilone that is 9,9a-dihydro-6H-furo[2,3-h]isochromene-6,8(6aH)-dione substituted by a chloro group at position 5, a 3-hydroxy-2-methylbutanoyl group at position 9, a methyl group at position 6a and a 3-methylpent-1-en-1yl group at position 3. It has been isolated from Chaetomium globosum. It has the role of Chaetomium metabolite .  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 gamma-lactone  .  It is also related to or classified as enone  . It is also related to or classified as organic heterotricyclic compound , azaphilone , beta-hydroxy ketone .
The molecule CC(C)\C=C1/NC(=O)\C(NC1=O)=C\C1=CC=CC=C1 CC(C)\C=C1/NC(=O)\C(NC1=O)=C\C1=CC=CC=C1 is A member of the class of 2,5-diketopiperazines that is piperazine-2,5-dione in which the two hydrogen at position 3 and those at position 6 are replaced by benzylidene and isobutylidene groups (the 3Z,6Z-geoisomer). It has the role of metabolite . It is also related to or classified as 2,5-diketopiperazines  .
The molecule CC(C)=CCc1cc(cc(O)c1O)\C=C\C(O)=O CC(C)=CCc1cc(cc(O)c1O)\C=C\C(O)=O is A hydroxycinnamic acid that is trans-caffeic acid substituted by a prenyl group at position 5. Isolated from Brazilian propolis, it exhibits antioxidant activity. It has the role of antioxidant . It has the role of metabolite . Its functional parent is trans-caffeic acid . It is also related to or classified as hydroxycinnamic acid .
The molecule CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1OC2[C@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)OC3[C@@H]([C@H](C([C@H]([C@H]3O)O)O)O)O)O)O)O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCCCC)O is an inositol phosphomannosylinositol phosphoceramide compound having a hexacosanoyl group attached to the ceramide nitrogen. It derives from a Man-beta1-2-Ins-1-P-Cer(d20:0/26:0).
The molecule CCCCC\C=C/CC\C=C\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 CCCCC\C=C/CC\C=C\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 is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2-trans,6-cis)-dodeca-2,6-dienoic acid. It has the role of mouse metabolite . It has the role of human metabolite . Its functional parent is coenzyme A . Its functional parent is (2-trans,6-cis)-dodeca-2,6-dienoic acid . It is also related to or classified as unsaturated fatty acyl-CoA , medium-chain fatty acyl-CoA .
The molecule [H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1NC(=O)CO)C(O)=O)[C@H](O)[C@H](O)CO [H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1NC(=O)CO)C(O)=O)[C@H](O)[C@H](O)CO is an N-acylneuraminic acid in which the acyl substituent on nitrogen is glycolyl and which has beta-configuration at the anomeric centre. It has the role of antigen . It has the role of mammalian metabolite . It is also related to or classified as N-glycoloylneuraminic acid  .
The molecule [H][C@@]12CC=C3C[C@H](CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=CC[C@@]21[H])c1cccnc1)OC(C)=O [H][C@@]12CC=C3C[C@H](CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=CC[C@@]21[H])c1cccnc1)OC(C)=O is A sterol ester obtained by formal condensation of the 3-hydroxy group of abiraterone with the carboxy group of acetic acid. A prodrug that is converted in vivo into abiraterone. Used for treatment of metastatic castrate-resistant prostate cancer. It has the role of antineoplastic agent . It has the role of prodrug . It has the role of EC 1.14.99.9 (steroid 17alpha-monooxygenase) inhibitor . Its functional parent is abiraterone .  It is also related to or classified as sterol ester  . It is also related to or classified as pyridines .
The molecule CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC1=O CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC1=O is A member of the class of 2,5-diketopiperazines that is piperazine-2,5-dione in which one hydrogen at position 3 and one hydrogen at position 6 are replaced by benzyl and isobutyl groups (the 3S,6S-diastereomer). It has the role of metabolite . It is also related to or classified as 2,5-diketopiperazines  .
The molecule [H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@](C)(O)[C@H](C)CC[C@@]5(CC[C@@]34C)C(O)=O)[C@@]1(C)C[C@@H](O)C(=O)C2(C)C [H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@](C)(O)[C@H](C)CC[C@@]5(CC[C@@]34C)C(O)=O)[C@@]1(C)C[C@@H](O)C(=O)C2(C)C is A pentacyclic triterpenoid that is urs-12-ene substituted by a carboxy group at position 28, alpha-configured hydroxy groups at positions 2 and 19 and an oxo group at position 3. Isolated from the whole plants of Geum japonicum, it exhibits activity against HIV-1 protease. It has the role of metabolite . It has the role of HIV protease inhibitor . It is also related to or classified as diol  . It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as pentacyclic triterpenoid , oxo monocarboxylic acid .
The molecule CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCC(=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 acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (10Z,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-) and an ultra-long-chain fatty acyl-CoA(4-). It is a conjugate base of a (10Z,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoyl-CoA.
The molecule S(O[C@H]1[C@@H](O)[C@H](OC(O)[C@@H]1NC(=O)C)CO[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2NC(=O)C)CO)(O)(=O)=O S(O[C@H]1[C@@H](O)[C@H](OC(O)[C@@H]1NC(=O)C)CO[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2NC(=O)C)CO)(O)(=O)=O is an amino disaccharide that is 2-acetamido-3-O-sulfo-D-galactopyranose in which the hydroxy group at position 6 has been converted into the corresponding 2-acetamido-beta-D-glucopyranoside. Its functional parent is beta-D-GlcpNAc-(1->6)-D-GalpNAc . It is also related to or classified as acetamides , amino disaccharide , oligosaccharide sulfate .
The molecule CC(C)S([O-])(=O)=O CC(C)S([O-])(=O)=O is an alkanesulfonate that is obtained by removal of a proton from the sulfonic acid group of propane-2-sulfonic acid . It has the role of xenobiotic . It is also related to or classified as alkanesulfonate oxoanion  .
The molecule [I-].[I-].[I-].[I-].[H]C(=C([H])c1oc2ccccc2[n+]1C)C([H])=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(C=C2)=C([H])C([H])=C([H])c2oc3ccccc3[n+]2C)C=C1 [I-].[I-].[I-].[I-].[H]C(=C([H])c1oc2ccccc2[n+]1C)C([H])=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(C=C2)=C([H])C([H])=C([H])c2oc3ccccc3[n+]2C)C=C1 is PoPo-3. It has the role of fluorochrome .  It is also related to or classified as PoPo-3(4+)  . It is also related to or classified as organic iodide salt , cyanine dye .
The molecule [H][C@@]12C[C@@H](C)[C@](O)(C(=O)COP(O)(O)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C [H][C@@]12C[C@@H](C)[C@](O)(C(=O)COP(O)(O)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C is A steroid phosphate that is the 21-O-phospho derivative of dexamethasone. It has the role of glucocorticoid receptor agonist . Its functional parent is dexamethasone . It is a conjugate acid of dexamethasone phosphate(2-) . It is also related to or classified as tertiary alpha-hydroxy ketone  . 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 17-hydroxy steroid , steroid phosphate , fluorinated steroid .
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)C(=O)NC(C)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)C(=O)NC(C)C is 1-[[(3S,9R,10R)-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]-1-methyl-3-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule [H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC[C@H](C)C(O)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2 [H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC[C@H](C)C(O)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2 is A (5alpha)-3-oxocholestan-26-oic acid that has S configuration at position 25 (the carbon attached to the carboxy group). It is a conjugate acid of (25S)-dafachronate . It is also related to or classified as (5alpha)-3-oxocholestan-26-oic acid  .
The molecule [H][C@@]12C=Cc3cc(C)c(O)cc3[C@@]1(C)CC[C@H](O)C2(C)C [H][C@@]12C=Cc3cc(C)c(O)cc3[C@@]1(C)CC[C@H](O)C2(C)C is A diterpenoid that is podocarpa-6,8,11,13-tetraene substituted by a methyl group at position 13 and hydroxy groups at position 3 and 12. Isolated from Securinega suffruticosa, it exhibits cytotoxicity towards human cancer cells. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as diterpenoid  . It is also related to or classified as phenols  . It is also related to or classified as secondary alcohol  .
The molecule C[C@H](CCN)[C@H](C(=O)O)N is a D-alpha-amino acid that is D-isoleucine bearing an amino substituent at position 5. It is a D-alpha-amino acid and a D-isoleucine derivative. It is a conjugate base of a (3R)-3-methyl-D-ornithine(1+).
The molecule CC(C)S(O)(=O)=O CC(C)S(O)(=O)=O is an alkanesulfonic acid in which the sulfonic acid group is attached to a propan-2-yl group. It is a conjugate acid of propane-2-sulfonate . It is also related to or classified as alkanesulfonic acid .
The molecule C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F is 4,4,4-trifluoro-N-[[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule [H]C(=C([H])c1ccc(O)cc1)C(C)=O [H]C(=C([H])c1ccc(O)cc1)C(C)=O is an enone in which a 4-hydroxyphenyl group is attached to the beta-carbon atom of but-3-en-2-one. It is also related to or classified as phenols  . It is also related to or classified as enone  .
The molecule [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]4NC(C)=O)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]4NC(C)=O)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO is an amino pentasaccharide consisting of a linear sequence of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-DD-glucosaminyl, beta-D-galactosyl and N-acetyl-beta-DD-glucosamine residues linked respectively (2->3), (1->3), (1->3) and (1->3). It has the role of epitope . It is also related to or classified as glucosamine oligosaccharide , amino pentasaccharide .
The molecule Cc1cc2C(=O)C=C3C(C)(C)[C@@H](O)CC[C@]3(C)c2cc1O Cc1cc2C(=O)C=C3C(C)(C)[C@@H](O)CC[C@]3(C)c2cc1O is A diterpenoid that is podocarpa-5,8,11,13-tetraen-7-one substituted by hydroxy groups at positions 3 and 12 and a methyl group at position 13 (the 3beta stereoisomer). Isolated from Securinega suffruticosa, it exhibits antineoplastic activity. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as diterpenoid  . 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 enone  . It is also related to or classified as carbotricyclic compound , aromatic ketone .
The molecule CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O is a N-acyl-beta-D-galactosylsphingosine in which the acyl group is specified as tricosanoyl. It has a role as a mouse metabolite. It derives from a tricosanoic acid.
The molecule [H][C@]1(OC(O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@H](O)CO)C(O)=O [H][C@]1(OC(O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@H](O)CO)C(O)=O is an amino disaccharide consisting of two N-acetylneuraminic acid residues joined by an (alpha-2->8)-linkage. It is also related to or classified as amino disaccharide .
The molecule COc1cc(O)c2c(c1)oc1cc(O)c(O)cc1c2=O COc1cc(O)c2c(c1)oc1cc(O)c(O)cc1c2=O is A member of the class of  xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 6 and 7 and a methoxy group at position 3. It has the role of plant metabolite . It is also related to or classified as polyphenol , aromatic ether , xanthones .
The molecule [H+].[Na+].[Na+].[Na+].Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)CP([O-])([O-])=O)[C@@H](O)[C@H]1O [H+].[Na+].[Na+].[Na+].Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)CP([O-])([O-])=O)[C@@H](O)[C@H]1O is an organic sodium salt that is the trisodium salt of guanosine 5'-(beta,gamma-methylene)triphosphate. It is also related to or classified as organic sodium salt .
The molecule C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)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=CN(C=N3)C)[C@@H](C)CO)C)CN(C)C is N-[(3S,9S,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]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO is A linear amino trisaccharide comprising an alpha-N-acetylneuraminyl residue (2->3)-linked to a beta-D-galactosyl residue, which is in turn linked (1->3) to N-acetyl-beta-D-glucosamine. It has the role of epitope . It is also related to or classified as glucosamine oligosaccharide , amino trisaccharide .
The molecule COc1cc(ccc1O)-c1coc2cc(O)ccc2c1=O COc1cc(ccc1O)-c1coc2cc(O)ccc2c1=O is A member of the class of 7-hydroxyisoflavones that is 7,4'-dihydroxyisoflavone substituted by a methoxy group at position 3'. It is isolated from the heart woods of Maackia amurensis subsp buergeri and Dalbergia louveli and exhibits antiplasmodial ativity. It has the role of metabolite . It has the role of antiplasmodial drug .  It is also related to or classified as 7-hydroxyisoflavones  . It is also related to or classified as methoxyisoflavone .
The molecule CCN(CC)CC1=C(C=CC(=C1)NC2=C3C=CC(=CC3=NC=C2)Cl)O is a quinoline having a chloro group at the 7-position and an aryl amino group at the 4-position. It has a role as an antimalarial, a non-steroidal anti-inflammatory drug, a drug allergen, a prodrug, an EC 2.1.1.8 (histamine N-methyltransferase) inhibitor and an anticoronaviral agent. It is a member of phenols, an aminoquinoline, a secondary amino compound, a tertiary amino compound and an organochlorine compound. It is a conjugate base of an amodiaquine(1+).
The molecule C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](C)O[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](C)O[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O is A glycosylrhamnose consisting of alpha-D-rhamnose having an alpha-D-rhamnosyl residue attached at the 3-position. It has the role of epitope . It is also related to or classified as glycosylrhamnose .
The molecule [H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)COP(O)(O)=O [H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)COP(O)(O)=O is A steroid phosphate that is the 21-O-phospho derivative of cortisol. It is a conjugate acid of cortisol phosphate(2-) . It is also related to or classified as tertiary alpha-hydroxy ketone  .   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 cortisol ester , 17alpha-hydroxy steroid , steroid phosphate .
The molecule O([C@H]1[C@H](O)[C@H](O[C@H]2O[C@@H]([C@@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H](O)[C@H]2NC(=O)C)CO)C(O[C@@H]1CO)O)[C@@H]4O[C@@H]([C@@H](O[C@@H]5O[C@@H]([C@H](O)[C@H](O)[C@H]5O)CO)[C@H](O)[C@H]4NC(=O)C)CO O([C@H]1[C@H](O)[C@H](O[C@H]2O[C@@H]([C@@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H](O)[C@H]2NC(=O)C)CO)C(O[C@@H]1CO)O)[C@@H]4O[C@@H]([C@@H](O[C@@H]5O[C@@H]([C@H](O)[C@H](O)[C@H]5O)CO)[C@H](O)[C@H]4NC(=O)C)CO is an amino pentasaccharide that is D-mannopyranose in which the hydroxy group at positions 2 and 4 have been converted to the beta-D-galactopyranosyl-(1->4)-2-acetamido-alpha-D-glucopyranoside and the beta-D-galactopyranosyl-(1->4)-2-acetamido-beta-D-glucopyranoside respectively. It is also related to or classified as acetamides , amino pentasaccharide .
The molecule [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)[C@@H](COS(O)(=O)=O)O[C@H](O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)[C@@H](COS(O)(=O)=O)O[C@H](O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO is A linear amino trisaccharide comprising N-acetyl-alpha-neuraminic acid, beta-D-galactose and N-acetyl-6-O-sulfo-alpha-D-galactosamine residues linked sequentially (2->3) and (1->3). It has the role of epitope . It is also related to or classified as galactosamine oligosaccharide , oligosaccharide sulfate , amino trisaccharide .
The molecule CS(=O)c1cc(O)cc(CO)c1O CS(=O)c1cc(O)cc(CO)c1O is A benzyl alcohol with hydroxy substituents at positions 2 and 5 and a methanesulfinyl group at position 3. It is a fungal secondary metabolite from Ampelomyces sp. SC0307 and has antibacterial activity against Escherichia coli, Pseudomonas aeruginosa and Proteus vulgaris. It has the role of metabolite . It has the role of antibacterial agent . It is also related to or classified as sulfoxide  .  It is also related to or classified as hydroquinones  . It is also related to or classified as benzyl alcohols .
The molecule CC(=O)N[C@@H](CCC(=O)N)C(=O)[O-] is an N(2)-acetylglutaminate that has L-configuration; major species at pH 7.3. It is a conjugate base of a N-acetyl-L-glutamine. It is an enantiomer of a N-acetyl-D-glutaminate.
The molecule [H][C@@]12CC[C@@H](C)[C@@]11CC[C@](C)(O)[C@H](C1)C2(C)C [H][C@@]12CC[C@@H](C)[C@@]11CC[C@](C)(O)[C@H](C1)C2(C)C is the 8S-epimer of cedrol. It has the role of plant metabolite . It is also related to or classified as tertiary alcohol  . It is also related to or classified as cedrane sesquiterpenoid .
The molecule C[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O C[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O is an amino disaccharide consisting of an alpha-D-rhamnos residue having an N-acetyl-beta-D-glucosaminyl residue attached at the 4-position. It is also related to or classified as amino disaccharide .
The molecule CC(\C=C\C=C1\N(CCS(O)(=O)=O)c2ccc(cc2C1(C)C)S(O)(=O)=O)=C/C=C/C1=[N+](CCS([O-])(=O)=O)c2ccc(cc2C1(C)C)S(O)(=O)=O CC(\C=C\C=C1\N(CCS(O)(=O)=O)c2ccc(cc2C1(C)C)S(O)(=O)=O)=C/C=C/C1=[N+](CCS([O-])(=O)=O)c2ccc(cc2C1(C)C)S(O)(=O)=O is A arenesulfonic acid in which two sulfonated indole moieties are linked via a 4-methylhepta-1,3,5-triene-1,7-diyl chain. It is a conjugate acid of tetrasulfocyanine(3-) . It is also related to or classified as indoles , arenesulfonic acid , iminium betaine .
The molecule C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3=CC=NC=C3 C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3=CC=NC=C3 is 1-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO is alpha-Neup5Ac-(2->6)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)]-alpha-D-GalpNAc in which the anomeric configuration of the reducing-end N-acetyl-D-glucosamine residue is alpha. It has the role of epitope . It is also related to or classified as alpha-Neup5Ac-(2->6)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)]-D-GalpNAc  .
The molecule C[C@@]12CCC[C@](C)([C@H]1CC[C@@]13C[C@@H](CC[C@@H]21)[C@](O)(CO)C3)C(O)=O C[C@@]12CCC[C@](C)([C@H]1CC[C@@]13C[C@@H](CC[C@@H]21)[C@](O)(CO)C3)C(O)=O is A ent-kaurane diterpenoid that is ent-kaurane-19-oic acid substituted by hydroxy groups at positions 16 and 17 (the 16beta stereoisomer). It is isolated from Helianthus sp. and Annona squamosa and exhibits anti-HIV activity. It has the role of metabolite . It has the role of anti-HIV agent . It is also related to or classified as primary alcohol  . It is also related to or classified as diol  . It is also related to or classified as tertiary alcohol  . It is also related to or classified as hydroxy monocarboxylic acid , bridged compound , ent-kaurane diterpenoid .
The molecule CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-].[Na+].[Na+] is an organic sodium salt that is the disodium salt of methotrexate. It has a role as an EC 1.5.1.3 (dihydrofolate reductase) inhibitor. It contains a methotrexate(2-).
The molecule 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](O)[C@@H](O)[C@H](NC(C)=O)O[C@@H]3CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O 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](O)[C@@H](O)[C@H](NC(C)=O)O[C@@H]3CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O is the N-glycosyl compound formed from the deoxy trisaccharide 6-deoxy-alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc by replacement of the OH at the anomeric centre of the glucose residue by an acetylamino group. It is also related to or classified as N-glycosyl compound  . It is also related to or classified as deoxy oligosaccharide derivative .