molecule stringlengths 1 2.01k | inchikey stringlengths 14 14 | description stringlengths 10 10k | standardized_molecule stringlengths 1 1.67k |
|---|---|---|---|
C1CCN(CC1)CC2=C(C3=CC=CC=C3OC2=O)O | ZZUCJGSOKDNIEZ | The molecule is a hydroxycoumarin. | O=c1oc2ccccc2c(O)c1CN1CCCCC1 |
C1=COC(=C1)CNC2=CC(=C(C=C2C(=O)O)S(=O)(=O)N)Cl | ZZUFCTLCJUWOSV | The molecule is a chlorobenzoic acid that is 4-chlorobenzoic acid substituted by a (furan-2-ylmethyl)amino and a sulfamoyl group at position 2 and 5 respectively. It is a diuretic used in the treatment of congestive heart failure. It has a role as a xenobiotic, an environmental contaminant and a loop diuretic. It is a ... | NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl |
CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C3=C(O2)C(=C(C=C3)O)O)C | ZZUFNBISWJNCEE | The molecule is a member of xanthones. The molecule is a natural product found in Morus insignis, Garcinia dulcis, and other organisms with data available. | CC(C)=CCc1c(O)cc(O)c2c(=O)c3ccc(O)c(O)c3oc12 |
CC[C@@H1](C)C(=O)O[C@H1]1[C@@H1]2[C@@H1](/C=C(/CC/C=C(\[C@@H1]1OC(=O)C)/C=O)\C)OC(=O)C2=C | ZZUJVHJBKCQCFA | The molecule is a natural product found in Acanthospermum hispidum with data available. | C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(/C=O)[C@H](OC(C)=O)[C@@H](OC(=O)[C@H](C)CC)[C@@H]12 |
CCOC(=O)C(Br)(Br)Br | ZZUKBDJWZXVOQG | The molecule is a natural product found in Asparagopsis armata with data available. | CCOC(=O)C(Br)(Br)Br |
CC(=O)O[C@H1]1CC=C2CN3CCC4=C([C@@H1]3C[C@@H1]2[C@H1]1C(=O)OC)NC5=CC=CC=C45 | ZZUKOJLMGSWLOO | The molecule is a natural product found in Alstonia angustifolia with data available. | COC(=O)[C@H]1[C@@H](OC(C)=O)CC=C2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@@H]21 |
C[C@H1](CCC(=O)[O-1])[C@H1]1CC[C@@H1]2[C@@]1([C@H1](C[C@H1]3[C@H1]2[C@@H1](CC4=CC(=O)CC[C@]34C)O)O)C | ZZUMXQCSMJCDDC | The molecule is conjugate base of 7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oic acid. It is a steroid acid anion and a carboxylic acid anion. It is a conjugate base of a 7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oic acid. The molecule is a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid and a 3-oxo-Delta(4) steroid... | C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C |
C1(=S)N=NNN1C(=O)O | ZZUQSMYPEUWPOM | The molecule appears as a solid or liquid. May be liable to extremely rapid burning. Explosive effects largely confined to the package. No projection of fragments of appreciable size or range expected. | O=C(O)n1[nH]nnc1=S |
C[C@H1]1C[C@H1]([C@@]2(N1C(=CC2=O)NC(=O)C=C(C)C)C)O | ZZUUBNUUMJZTMI | The molecule is a natural product found in Streptomyces and Streptomyces spinoverrucosus with data available. The molecule is a natural product found in Streptomyces with data available. | CC(C)=CC(=O)NC1=CC(=O)[C@]2(C)[C@H](O)C[C@H](C)N12 |
C[C@@H1]1[C@@H1]([C@H1](C2=CC3=C(C(=C2C4=C(C5=C(C=C4[C@@H1]1O)OCO5)OC)OC)OCO3)OC(=O)C6=CC=CC=C6)C | ZZUXCDZKNBWESL | The molecule is a natural product found in Kadsura angustifolia, Kadsura coccinea, and Kadsura ananosma with data available. | COc1c2c(cc3c1-c1c(cc4c(c1OC)OCO4)[C@H](OC(=O)c1ccccc1)[C@@H](C)[C@@H](C)[C@H]3O)OCO2 |
C1=CC=C(C=C1)C#CS(=O)(=O)N | ZZUZYEMRHCMVTB | The molecule is a member of benzenes. | NS(=O)(=O)C#Cc1ccccc1 |
C[C@H1](CCCC(C)C)[C@]12CC[C@@]3(O1)[C@@H1]4CCC5=CC(=O)C=C[C@@]5([C@H1]4C[C@@H1]([C@@]3(O2)C)OC(=O)C)C | ZZVFELKCOKHBRK | The molecule is a natural product found in Dendronephthya with data available. | CC(=O)O[C@H]1C[C@H]2[C@@H](CCC3=CC(=O)C=C[C@@]32C)[C@]23CC[C@]([C@H](C)CCCC(C)C)(O[C@@]12C)O3 |
C1=CC=C(C(=C1)C(CC=O)OS(=O)(=O)O)O | ZZVHXRWUOPEJNR | The molecule is a member of phenols. | O=CCC(OS(=O)(=O)O)c1ccccc1O |
C[C@H1]1[C@@H1]([C@H1]([C@H1]([C@@H1](O1)O[C@@H1]2[C@H1](O[C@H1]([C@@H1]([C@H1]2O)O)O[C@H1]3CC[C@]45C[C@]46CC[C@@]7(C[C@H1]([C@H1]([C@]7([C@@H1]6C[C@@H1]([C@H1]5C3(C)C)O)C)O)[C@]8(CC[C@H1](O8)C(C)(C)O)C)C)CO)O)O)O | ZZVKEMWECYBNOQ | The molecule is a natural product found in Astragalus peregrinus with data available. | C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@]45C[C@]46CC[C@]4(C)C[C@@H]([C@@]7(C)CC[C@@H](C(C)(C)O)O7)[C@@H](O)[C@@]4(C)[C@@H]6C[C@H](O)[C@H]5C3(C)C)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O |
CC(=C)[C@H1]1CCC(OC(=O)C1)(C)O | ZZVPZXLETLTSEB | The molecule is a 7-hydroxy-4-isopropenyl-7-methyloxepan-2-one. The molecule is a (4R)-7-hydroxy-4-isopropenyl-7-methyloxepan-2-one that has R configuration at position 7. It is functionally related to a (1S,4R)-1-hydroxylimonen-2-one. The molecule is a 7-hydroxy-4-isopropenyl-7-methyloxepan-2-one that has R configurat... | C=C(C)[C@H]1CCC(C)(O)OC(=O)C1 |
CC(C)([C@H1]1C[C@]23C[C@H1](C(=O)C[C@@]2(O1)OCO3)CC=C)O | ZZVUNOMKXJIMLD | The molecule is a natural product found in Illicium anisatum with data available. | C=CC[C@@H]1C[C@@]23C[C@H](C(C)(C)O)O[C@]2(CC1=O)OCO3 |
CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 | ZZVUWRFHKOJYTH | The molecule is a first generation antihistamine that is used for symptoms of allergic rhinitis and the common cold. It is also commonly used as a mild sleeping aid. Diphenhydramine has not been linked to instances of clinically apparent acute liver injury. The molecule is a histamine H1 antagonist used as an antiemeti... | CN(C)CCOC(c1ccccc1)c1ccccc1 |
C1=CC=C(C=C1)C[C@@H1](C(=O)N[C@@H1](CCC(=O)O)C(=O)N[C@@H1](CC2=CNC3=CC=CC=C32)C(=O)O)N | ZZVUXQCQPXSUFH | The molecule is an oligopeptide. | N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O |
CCCCSC(=NC1=CN=CC=C1)SCC2=CC=C(C=C2)C(C)(C)C | ZZVVDIVWGXTDRQ | The molecule is an alkylbenzene. | CCCCSC(=Nc1cccnc1)SCc1ccc(C(C)(C)C)cc1 |
COS(=S)CC=C | ZZVXPULXVUPONS | The molecule is a natural product found in Allium sativum and Allium ursinum with data available. | C=CCS(=S)OC |
COCC(=O)N1C[C@@H1]2[C@@H1]([C@H1](N2C(=O)C1)CO)C3=CC=C(C=C3)C4=CC=CC=C4F | ZZVYHDNDRLPCJL | The molecule is a member of biphenyls. The molecule is a member of biphenyls. The molecule is a member of biphenyls. The molecule is a member of biphenyls. The molecule is a member of biphenyls. The molecule is a member of biphenyls. | COCC(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4ccccc4F)cc3)[C@H]2C1 |
CC(=O)N[C@@H1]1[C@H1]([C@@H1]([C@H1](O[C@H1]1O[C@H1]2CC[C@]3([C@H1](C2(C)C)CC[C@@]4([C@@H1]3CC=C5[C@]4(C[C@H1]([C@@]6([C@@H1]5CC(CC6)(C)C)C(=O)O)O)C)C)C)CO)O)O | ZZVZUHRMTUSANL | The molecule is a natural product found in Tetrapleura tetraptera with data available. The molecule is a natural product found in Tetrapleura tetraptera with data available. | CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC=C5[C@H]6CC(C)(C)CC[C@]6(C(=O)O)[C@H](O)C[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O |
CC(=O)O[C@@H1]1[C@@H1]2[C@@H1]([C@H1]([C@]3([C@@]1([C@@](CC[C@@H1]3OC(=O)C4=CC=CC=C4)(C)O)OC2(C)C)C)OC(=O)C)O | ZZWFRDLJNYWCJW | The molecule is a natural product found in Orthosphenia mexicana with data available. The molecule is a natural product found in Orthosphenia mexicana with data available. | CC(=O)O[C@@H]1[C@@H](O)[C@H]2[C@@H](OC(C)=O)[C@]3(OC2(C)C)[C@@]1(C)[C@@H](OC(=O)c1ccccc1)CC[C@]3(C)O |
CC(C(C=CC1=C(C(=CC=C1)O)C=O)O)O | ZZWHWGZFHPVYFV | The molecule is a natural product found in Ascochyta with data available. The molecule is a natural product found in Neurospora santi-florii and Sordaria macrospora with data available. | CC(O)C(O)C=Cc1cccc(O)c1C=O |
CC[N+1](=C1C=CC2=C(C=C(OC2=C1)C(C)(C)C)/C=C/C=C/3\C(C4=C(N3CCCCCC(=O)O)C=CC(=C4)S(=O)(=O)[O-1])(C)C)CCCS(=O)(=O)[O-1].[Na+1] | ZZWICMHALHDPGS | The molecule is an organic sodium salt. It has a role as a fluorochrome. It contains a DY-633(1-). | CC[N+](CCCS(=O)(=O)[O-])=c1ccc2c(/C=C/C=C3/N(CCCCCC(=O)O)c4ccc(S(=O)(=O)[O-])cc4C3(C)C)cc(C(C)(C)C)oc-2c1.[Na+] |
C[C@H1]([C@H1](C1=CC2=C(C=C1)OCCO2)OC3=CC4=C(C=C3)N(N=C4)C5=CC=CC(=C5)C(=O)N[C@@H1]6CCOC6)NC(=O)C(C)(F)F | ZZWJKLGCDHYVMB | The molecule is under investigation in clinical trial NCT02479412 (A Multiple Dosing (14 Days) Study to Assess Efficacy and Safety of Three Dose Levels of AZD7594, Given Once Daily by Inhalation, in Patients With Mild to Moderate Asthma). | C[C@@H](NC(=O)C(C)(F)F)[C@@H](Oc1ccc2c(cnn2-c2cccc(C(=O)N[C@@H]3CCOC3)c2)c1)c1ccc2c(c1)OCCO2 |
C[C@]1(CC[C@H1]2[C@H1]3[C@@H1]1OC4=NC5=CC=CC=C5C(=C34)OC2(C)C)O | ZZWKUCUVFIMADQ | The molecule is a natural product found in Eriostemon australasius with data available. | CC1(C)Oc2c3c(nc4ccccc24)O[C@H]2[C@@H]3[C@@H]1CC[C@@]2(C)O |
CC1CCCC=CC2CC(CC2C(C=CC(=O)O1)O)OC(=O)CN(C)C | ZZWKZQDOSJAGGF | The molecule is a water soluble analogue of the antineoplastic agent brefeldin A (BFA). (NCI04) | CC1CCCC=CC2CC(OC(=O)CN(C)C)CC2C(O)C=CC(=O)O1 |
C1C=C([C@@H1]2[C@H1]1C(=CO[C@H1]2O[C@H1]3[C@@H1]([C@H1]([C@@H1]([C@H1](O3)CO)O)O)O)C(=O)OCC4=CC[C@H1]5[C@@H1]4[C@@H1](OC=C5C(=O)OCC6=CC[C@H1]7[C@@H1]6[C@@H1](OC=C7C(=O)OCC8=CC[C@H1]9[C@@H1]8[C@@H1](OC=C9C(=O)O)O[C@H1]%10[C@@H1]([C@H1]([C@@H1]([C@H1](O%10)CO)O)O)O)O[C@H1]%11[C@@H1]([C@H1]([C@@H1]([C@H1](O%11)CO)O)O)O)O[... | ZZWODDCLZABTPE | The molecule is a natural product found in Eucommia ulmoides with data available. | O=C(O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(COC(=O)C3=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]4C(COC(=O)C5=CO[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H]6C(COC(=O)C7=CO[C@@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H]8C(CO)=CC[C@H]78)=CC[C@H]56)=CC[C@H]34)=... |
COC1=C(C=CC(=C1)C2=[O+1]C3=CC(=CC(=C3C=C2O[C@H1]4[C@@H1]([C@H1]([C@H1]([C@H1](O4)CO)O)O)O)O)O)O | ZZWPMFROUHHAKY | The molecule is a natural product found in Vaccinium, Vaccinium macrocarpon, and other organisms with data available. The molecule is a natural product found in Vaccinium macrocarpon, Vaccinium padifolium, and other organisms with data available. The molecule is a natural product found in Ribes uva-crispa, Vaccinium, a... | COc1cc(-c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)ccc1O |
CC(=C)[C@@H1]1[C@@H1]([C@@H1]2[C@@]3(O2)[C@@H1](O1)CC[C@]4([C@]3(CC[C@@H1]5[C@@]4(C6=C7[C@H1]5OC([C@H1]8C[C@H1]9[C@@]8(C%10=C7C(=CC(=C%10CC9=C)Br)N6)O)(C)C)C)O)C)O | ZZWQUPXJSYFQBQ | The molecule is a natural product found in Penicillium with data available. | C=C(C)[C@H]1O[C@H]2CC[C@@]3(C)[C@@](O)(CC[C@H]4[C@@H]5OC(C)(C)[C@H]6C[C@@H]7C(=C)Cc8c(Br)cc9[nH]c(c5c9c8[C@@]76O)[C@@]43C)[C@]23O[C@@H]3[C@H]1O |
C/C/1=C\[C@@H1]2[C@@H1]([C@@H1](C[C@@]3([C@H1](O3)CC1)COC(=O)C)O)C(=C)C(=O)O2 | ZZWRATILDMBDNA | The molecule is a natural product found in Greenmaniella resinosa with data available. | C=C1C(=O)O[C@@H]2/C=C(\C)CC[C@H]3O[C@]3(COC(C)=O)C[C@@H](O)[C@@H]12 |
C[C@H1]([C@@H1](C(=O)N[C@@H1](CC(C)C)C(=O)O)NC(=O)CN)O | ZZWUYQXMIFTIIY | The molecule is a peptide. | CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CN)[C@@H](C)O)C(=O)O |
CCCCCCCCCCCCCCCC(=O)O[C@@H1](CO)COC(=O)CCCCCCCCCCCCC(C)C | ZZWVBZYJQRUUEX | The molecule is a 1,2-diglyceride. | CCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC(C)C |
CCCN(C)C[C@@H1]1[C@H1](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)O[C@@H1](CCCCO1)C)[C@H1](C)CO)C | ZZWVGKUDLRNMBI | The molecule is an azamacrocycle and a lactam. The molecule is an azamacrocycle and a lactam. The molecule is an azamacrocycle and a lactam. The molecule is a lactam and an azamacrocycle. The molecule is a lactam and an azamacrocycle. The molecule is a lactam and an azamacrocycle. | CCCN(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3ccc(OC)cc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C |
CC1=C(SC2=C1C(=O)N(C(=O)N2C[C@@H1](C3=CC=CC=C3OC)OC4CCOCC4)C(C)(C)C(=O)O)C5=NC=CO5 | ZZWWXIBKLBMSCS | The molecule is under investigation in clinical trial NCT02781584 (Safety, Tolerability, and Efficacy of Selonsertib, Firsocostat, and Cilofexor in Adults With Nonalcoholic Steatohepatitis (NASH)). | COc1ccccc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1 |
C[C@]12CC[C@@](C[C@H1]1C3=CC[C@@H1]4[C@]5(CC[C@H1]([C@@]([C@@H1]5CC[C@]4([C@@]3(CC2)C)C)(C)C(=O)O)O)C)(C)C(=O)O | ZZWXYBPRSDQAJH | The molecule is a natural product found in Mukdenia rossii with data available. The molecule is a natural product found in Mukdenia rossii with data available. | C[C@@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]2C1 |
CC(C)C1=C2[C@H1]3C[C@@H1]4C(=C[C@]([C@@]3(CC[C@]2(CC1)C(=O)O)C)(O4)O)COC(=O)C5=CC=CC=C5 | ZZWZVJDLPNJXCT | The molecule is a natural product found in Sarcodon scabrosus and Hydnellum scabrosum with data available. The molecule is a natural product found in Sarcodon scabrosus and Hydnellum scabrosum with data available. | CC(C)C1=C2[C@H]3C[C@H]4O[C@](O)(C=C4COC(=O)c4ccccc4)[C@]3(C)CC[C@@]2(C(=O)O)CC1 |
CC1=C(C(=CC=C1)S(=O)(=O)[O-1])C | ZZXDRXVIRVJQBT | The molecule is an organosulfur compound and a sulfonic acid derivative. | Cc1cccc(S(=O)(=O)[O-])c1C |
CC1=CC(=C(O1)C)SSC | ZZXDUGZYDILQMO | The molecule is a heteroarene. | CSSc1cc(C)oc1C |
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H1](COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OC[C@@H1](C(=O)O)N | ZZXMIXHGPZSQRW | The molecule is a phosphatidyl-L-serine. | CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC |
C[C@@H1](C(=O)O)NC(=O)[C@H1](CC(=O)N)NC(=O)[C@H1](CC(=O)N)N | ZZXMOQIUIJJOKZ | The molecule is an oligopeptide. | C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CC(N)=O)C(=O)O |
CCCCCCCCCCCCCCC(=O)OC[C@H1](COP(=O)(O)OC1C([C@@H1](C(C(C1O)O)O)O)O)OC(=O)CCCCCCC/C=C\CCCCCC | ZZXTYUKEZGDLFI | The molecule is a phosphatidylinositol. | CCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)[C@@H](O)C1O |
C[C@@H1]1CN2C[C@H1]3CCC4=C5C(=C(C[C@]56[C@]3([C@H1]2[C@H1]1C(=O)C6)C)C(=O)OC)CC4 | ZZXVVDFMOPWZCH | The molecule is a natural product found in Daphniphyllum paxianum with data available. | COC(=O)C1=C2CCC3=C2[C@]2(CC(=O)[C@H]4[C@H](C)CN5C[C@@H](CC3)[C@]2(C)[C@@H]45)C1 |
COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OS(=O)(=O)O)OC)O)O | ZZXVYRCXTONYML | The molecule is a member of flavonoids and an ether. | COc1cc(-c2cc(=O)c3c(O)c(OC)c(OS(=O)(=O)O)cc3o2)ccc1O |
C[C@@H1]1[C@@H1]2C[C@H1]([C@@]3([C@@]([C@H1]2CC4=C1C=CO4)(CCCC3(C)C)C)O)OC(=O)C5=CC=CC=C5 | ZZXWDPBNAKZNOO | The molecule is a natural product found in Caesalpinia pulcherrima with data available. | C[C@H]1c2ccoc2C[C@H]2[C@H]1C[C@@H](OC(=O)c1ccccc1)[C@@]1(O)C(C)(C)CCC[C@]21C |
CC(=O)N[C@@H1]1[C@H1](C[C@@](O[C@H1]1[C@@H1]([C@@H1](CO)O)O)(C(=O)O)O[C@@H1]2[C@H1]([C@@H1](O[C@@H1]([C@@H1]2O)CO)O[C@H1]3[C@H1]([C@H1](OC([C@@H1]3O)O)CO)O)NC(=O)C)O | ZZXXUDOQPISVTN | The molecule is a member of neuraminic acids. | CC(=O)N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](CO)OC(O)[C@@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O[C@]1(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O1 |
CC(C)(C)C1=CC(=O)C(=CC1=O)C(C)(C)C | ZZYASVWWDLJXIM | The molecule is a member of p-quinones and a member of benzoquinones. | CC(C)(C)C1=CC(=O)C(C(C)(C)C)=CC1=O |
COC1=CC(=C(C=C1)C(=O)CCC2=CC=C(C=C2)O)O[C@H1]3[C@H1]([C@H1]([C@@H1]([C@H1](O3)CO)O)O)O | ZZYCSCHEPKHDHN | The molecule is a natural product found in Viburnum lantanoides with data available. The molecule is a natural product found in Viburnum lantanoides with data available. The molecule is a member of flavonoids and a glycoside. | COc1ccc(C(=O)CCc2ccc(O)cc2)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c1 |
C/C=C(/C)\C(=O)O[C@@H1]1[C@@H1]([C@]([C@H1](C2=CC(=C(C(=C2C3=C(C4=C(C=C13)OCO4)O)OC)OC)OC)OC(=O)/C(=C\C)/C)(C)O)C | ZZYDJTYGDOTXLA | The molecule is a natural product found in Kadsura japonica with data available. | C/C=C(/C)C(=O)O[C@H]1c2cc3c(c(O)c2-c2c(cc(OC)c(OC)c2OC)[C@H](OC(=O)/C(C)=C\C)[C@@](C)(O)[C@H]1C)OCO3 |
CN(C)C(=O)[C@H1]1CC2(CCC1CC2)NC(=O)OCC3=CC=C(C=C3)C(=O)O | ZZYFAMGZMYVARN | The molecule is a carbamate ester, the structure of which is that of carbamic acid esterified with 4-carboxybenzyl alcohol and substituted on nitrogen by a 3-(dimethylcarbamoyl)bicyclo[2.2.2]oct-1-yl group. It is a carbamate ester, a member of benzoic acids and a dicarboxylic acid monoamide. | CN(C)C(=O)[C@H]1CC2(NC(=O)OCc3ccc(C(=O)O)cc3)CCC1CC2 |
C[C@H1]1[C@@H1]([C@H1]([C@H1]([C@@H1](O1)O[C@@H1]2[C@H1]([C@@H1](O[C@@H1]([C@H1]2O)CO)O)NC(=O)C)O)O[C@H1]3[C@@H1]([C@@H1]([C@H1]([C@@H1](O3)C)O)O[C@H1]4[C@@H1]([C@H1]([C@@H1]([C@H1](O4)CO)O)O)O)O[C@H1]5[C@@H1]([C@H1]([C@@H1]([C@H1](O5)CO)O)O)O)O | ZZYHJAYODPDSSV | The molecule is a natural product found in Shigella flexneri with data available. | CC(=O)N[C@@H]1[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](CO)O[C@H]1O |
COC1=C(C=C2C[C@H1]3C4=CC(=C(C=C4CCN3CC2=C1)O)OC)O | ZZYJKSMFUQNPFO | The molecule is a natural product found in Zanthoxylum asiaticum, Guatteria blepharophylla, and other organisms with data available. | COc1cc2c(cc1O)C[C@H]1c3cc(OC)c(O)cc3CCN1C2 |
C1=CC2=C(C=C1O)OC=C(C2=O)O | ZZYLCDXPJISRAD | The molecule is a member of chromones. It has a role as a metabolite. The molecule is a natural product found in Biancaea sappan with data available. | O=c1c(O)coc2cc(O)ccc12 |
C[C@@H1](CC1=CC(=C(C=C1)O)OC)[C@@H1](C)C2=CC(=C(C(=C2)OC)O)O | ZZYMCNQFEJEDAR | The molecule is a natural product found in Myristica fragrans with data available. | COc1cc(C[C@H](C)[C@@H](C)c2cc(O)c(O)c(OC)c2)ccc1O |
C[C@H1](CC(=O)C=C(C)C)[C@H1]1CC[C@@]2([C@@]1(CC[C@]34[C@H1]2CC[C@@H1]5[C@]3(C4)[C@H1](C[C@@H1](C5(C)C)O)O)C)C | ZZYMHGCHGDEWKR | The molecule is a natural product found in Gardenia thailandica with data available. | CC(C)=CC(=O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)C[C@H](O)[C@@]45C[C@@]35CC[C@]12C |
C/C/1=C/CC(/C=C/CC(=C)C(=O)CC1)(C)C | ZZYRTNAABNHZCH | The molecule is a natural product found in Helichrysum odoratissimum and Orthosiphon aristatus with data available. | C=C1C/C=C/C(C)(C)C/C=C(/C)CCC1=O |
CCC1=NN(C(=C1Cl)C(=O)NCC2=CC=C(C=C2)C(C)(C)C)C | ZZYSLNWGKKDOML | The molecule is a pyrazole acaricide and insecticide commonly used in commercial greenhouses. The compound exists as a white crystalline solid and is dissolved in water before application. It is found to be very toxic to fish, though is practically non-toxic to birds. The molecule is a pyrazole acaricide and a pyrazole... | CCc1nn(C)c(C(=O)NCc2ccc(C(C)(C)C)cc2)c1Cl |
C[C@H1]1C[C@@H1]([C@@H1]2[C@H1]([C@H1]3[C@@H1](N2C1)C[C@@H1]4[C@@]3(CC[C@H1]5[C@H1]4CC=C6[C@@]5(CC[C@@H1](C6)O)C)C)C)OC(=O)C | ZZYWILWDFCFHLX | The molecule is a natural product found in Solanum chacoense with data available. | CC(=O)O[C@H]1C[C@H](C)CN2[C@H]1[C@@H](C)[C@H]1[C@@H]2C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C |
C[C@H1]1C[C@@H1]2[C@@]3([C@H1]([C@]1(C)CCC4=CC(=O)OC4)CCC=C3C(=O)O2)C | ZZYXIZIKWYOQPA | The molecule is a natural product found in Amphiachyris dracunculoides with data available. | C[C@H]1C[C@H]2OC(=O)C3=CCC[C@@H]([C@]1(C)CCC1=CC(=O)OC1)[C@]32C |
C[C@H1](C(=O)[O-1])[NH2+1][C@@H1](CCCC[NH3+1])C(=O)[O-1] | ZZYYVZYAZCMNPG | The molecule is a D-alpha-amino acid zwitterion that is D-lysopine arising from transfer of two protons from the carboxy to the amino groups; the major species at pH 7.3. It is a tautomer of a D-lysopine. The molecule is an alanine derivative. The molecule is the N(2)-(R)-1-carboxyethyl derivative of L-lysine. It is an... | C[C@@H]([NH2+][C@@H](CCCC[NH3+])C(=O)[O-])C(=O)[O-] |
CCCCCCCCCCC#CC=CC | ZZZCBYANKCZVLL | The molecule is a natural product found in Zingiber officinale with data available. | CC=CC#CCCCCCCCCCC |
CCOC(=O)C1=C(N=C2N(C1C3=CC=CC=C3Cl)C(=O)/C(=C/C4=CC(=C(C(=C4)Cl)OCC(=O)O)OC)/S2)C | ZZZCFNBBQNVYLT | The molecule is a monocarboxylic acid. | CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCC(=O)O)c(OC)c3)c(=O)n2C1c1ccccc1Cl |
C([C@H1]1C(=C(C(=O)O1)[O-1])O)O | ZZZCUOFIHGPKAK | The molecule is an organic anion that is the conjugate base of dehydro-L-arabinono-1,4-lactone, arising from selective deprotonation of the 3-hydroxy group; major species at pH 7.3. It is a conjugate base of a dehydro-L-arabinono-1,4-lactone. The molecule is a metabolite found in or produced by Saccharomyces cerevisiae... | O=C1O[C@@H](CO)C(O)=C1[O-] |
C[C@H1]1CCC[C@H1]2[C@@]1(C[C@]3([C@@H1]2OC(=O)C)C(=C)COC3=O)C | ZZZDGYZKGIPSPD | The molecule is a terpene lactone. The molecule is a natural product found in Petasites japonicus with data available. | C=C1COC(=O)[C@]12C[C@@]1(C)[C@H](CCC[C@@H]1C)[C@H]2OC(C)=O |
C1=CC=C(C=C1)C2=NC=C(S2)C3=NN(C=C3)S(=O)(=O)C4=CC=CC=C4 | ZZZPZDFBUDZIOU | The molecule is a sulfonamide. | O=S(=O)(c1ccccc1)n1ccc(-c2cnc(-c3ccccc3)s2)n1 |
C\1[C@H1](NC(=C/C1=C/C=NCC(=O)O)C(=O)O)C(=O)O | ZZZQMKRQWYRKFG | The molecule is a natural product found in Portulaca grandiflora with data available. The molecule is a non-proteinogenic alpha-amino acid. The molecule is a natural product found in Portulaca grandiflora with data available. | O=C(O)CN=C/C=C1/C=C(C(=O)O)N[C@H](C(=O)O)C1 |
C[C@@H1]1CC[C@]2(CC[C@]3(C(=CC[C@H1]4[C@@]3(CC[C@H1]5[C@@]4(C[C@H1]([C@H1]([C@]5(CO)C(=O)O)OC(=O)[C@]6([C@H1]7CC[C@]8([C@@H1]([C@]7(C[C@H1]([C@@H1]6O)O)C)CC=C9[C@@]8(CC[C@]%10([C@H1]9[C@]([C@@H1](CC%10)C)(C)O)C(=O)O[C@@H1]%11[C@@H1]([C@H1]([C@H1]([C@@H1](O%11)CO)O)OC)O)C)C)C)O)C)C)[C@@H1]2[C@]1(C)O)C)CO[C@@H1]%12[C@@H1... | ZZZRFGBXMQQWEZ | The molecule is a natural product found in Rubus pungens with data available. | COC[C@@H]1O[C@H](OC[C@@]23CC[C@@H](C)[C@@](C)(O)[C@H]2C2=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](OC(=O)[C@]6(C)[C@@H](O)[C@H](O)C[C@]7(C)[C@H]8CC=C9[C@H]%10[C@@](C(=O)O[C@H]%11O[C@@H](CO)[C@H](O)[C@H](OC)[C@H]%11O)(CC[C@@H](C)[C@@]%10(C)O)CC[C@]9(C)[C@@]8(C)CC[C@@H]76)[C@](CO)(C(=O)O)[C@H]5CC[C@]4(C)[C@@]2(C)CC3)[C@H](O)[C@... |
CN(C)[C@@H1]1C2CC3CC4=C(C=CC(=C4C(=O)C3C(=O)[C@]2(C(=O)C(C1=O)C(=O)N)O)O)N(C)C | ZZZRUAITSXLWBH | The molecule is a member of tetracyclines. | CN(C)c1ccc(O)c2c1CC1CC3[C@@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@]3(O)C(=O)C1C2=O |
CC1=CC(=CC(=C1O)C(C)(C)C)C(C)(C)C | ZZZRZBIPCKQDQR | The molecule is a natural product found in Corymbia citriodora and Chamaemelum nobile with data available. | Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1O |
C/C=C(\C)/C(=O)O[C@@H1]1C/C(=C/[C@@H1](C/C(=C/[C@@H1]2[C@@H1]1[C@@H1](C(=O)O2)C)/C)O)/C | ZZZSTRSHESHLMT | The molecule is a natural product found in Perityle emoryi with data available. | C/C=C(\C)C(=O)O[C@@H]1C/C(C)=C/[C@H](O)C/C(C)=C/[C@H]2OC(=O)[C@@H](C)[C@@H]21 |
C1C(C(C2=CC(=C(C=C2O1)O)O)O)C3=CC(=C(C=C3O)O)O | ZZZTTYQKRYAIGN | The molecule is a member of hydroxyisoflavans. | Oc1cc(O)c(C2COc3cc(O)c(O)cc3C2O)cc1O |
C1=CC(=CC=C1C[C@@H1](C(=O)O)NC(=O)CNC(=O)[C@H1](CCCN=C(N)N)N)O | ZZZWQALDSQQBEW | The molecule is an oligopeptide. | NC(N)=NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O |
CC1=C(N=C2C(=O)NC(=NC2=N1)N)[C@@H1](C)NC3=CC=C(C=C3)C[C@@H1]([C@@H1]([C@@H1](CO[C@@H1]4[C@@H1]([C@@H1]([C@H1](O4)COP(=O)([O-1])O[C@@H1](CCC(=O)[O-1])C(=O)N[C@@H1](CCC(=O)[O-1])C(=O)[O-1])O)O)O)O)O | ZZZXRXDSTUEPEK | The molecule is the organophosphate oxoanion and tricarboxylic acid trianion formed from sarcinapterin by loss of a proton from the phospho group and from each of the three carboxy groups; major microspecies present at pH 7.3. It is an organophosphate oxoanion and a tricarboxylic acid trianion. It is a conjugate base o... | Cc1nc2nc(N)[nH]c(=O)c2nc1[C@@H](C)Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP(=O)([O-])O[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])[C@@H](O)[C@H]2O)cc1 |
CC1=C(C(=O)CC2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)C=C(C)C)(OC5)C(=O)OC)O)O)C)O | ZZZYHIMVKOHVIH | The molecule is a natural product found in Brucea javanica with data available. The molecule is a triterpenoid. | COC(=O)C12OCC34C(CC5C(C)=C(O)C(=O)CC5(C)C3C(O)C1O)OC(=O)C(OC(=O)C=C(C)C)C24 |
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