NPASS Natural Product

Natural Product: NPC60966

Natural Product ID:	NPC60966
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C22H22O11
Standard InCHIKey:	OIQZTOOLPDEEEQ-RECXWPGBSA-N
Standard InCHI:	InChI=1S/C22H22O11/c1-29-10-2-4-11(5-3-10)30-17-8-14(25)18-13(24)6-12(7-15(18)32-17)31-22-21(28)20(27)19(26)16(9-23)33-22/h2-8,16,19-24,26-28H,9H2,1H3/t16-,19-,20+,21-,22-/m1/s1
Canonical SMILES:	OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)Oc2ccc(cc2)OC)[C@@H]([C@H]([C@@H]1O)O)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO12728	Artemisia rupestris	Species	Asteraceae	Eukaryota				PMID[25176187]

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Cell Line	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT113	Cell Line	RAW264.7	Mus musculus	IC50	=	21420	nM	22871217

Similar Natural Products in NPASS

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

● The left chart: Distribution of similarity level between NPC60966 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	279
0.1-0.2	1140
0.2-0.3	2465
0.3-0.4	5881
0.4-0.5	6912
0.5-0.6	3360
0.6-0.7	3741
0.7-0.8	3943
0.8-0.85	1717
0.85-0.9	986
0.9-0.95	385
0.95-1	80

Similarity Score	Similarity Level	Natural Product ID
0.9866	High Similarity	NPC95090
0.9866	High Similarity	NPC27408
0.9799	High Similarity	NPC83283
0.9799	High Similarity	NPC39360
0.9799	High Similarity	NPC29763
0.9799	High Similarity	NPC143851
0.9799	High Similarity	NPC210003
0.9735	High Similarity	NPC473512
0.9735	High Similarity	NPC44931
0.9735	High Similarity	NPC182634
0.9735	High Similarity	NPC108831
0.9735	High Similarity	NPC129827
0.9735	High Similarity	NPC65003
0.9671	High Similarity	NPC473634
0.9671	High Similarity	NPC41121
0.9671	High Similarity	NPC320283
0.9671	High Similarity	NPC22062
0.9671	High Similarity	NPC472459
0.9671	High Similarity	NPC111929
0.9671	High Similarity	NPC73511
0.9671	High Similarity	NPC138811
0.9669	High Similarity	NPC307938
0.9669	High Similarity	NPC203500
0.9669	High Similarity	NPC323593
0.9669	High Similarity	NPC206378
0.9667	High Similarity	NPC106625
0.9608	High Similarity	NPC187379
0.9608	High Similarity	NPC473623
0.9605	High Similarity	NPC54802
0.9605	High Similarity	NPC135391
0.9605	High Similarity	NPC156457
0.9605	High Similarity	NPC197304
0.9605	High Similarity	NPC197896
0.9605	High Similarity	NPC122809
0.9605	High Similarity	NPC313163
0.9605	High Similarity	NPC78263
0.9605	High Similarity	NPC133671
0.9605	High Similarity	NPC161749
0.9605	High Similarity	NPC77672
0.9605	High Similarity	NPC258035
0.9603	High Similarity	NPC99233
0.9603	High Similarity	NPC97052
0.9603	High Similarity	NPC72649
0.9603	High Similarity	NPC169248
0.9603	High Similarity	NPC26195
0.9603	High Similarity	NPC39351
0.96	High Similarity	NPC259767
0.96	High Similarity	NPC259182
0.96	High Similarity	NPC88484
0.96	High Similarity	NPC121001
0.9597	High Similarity	NPC191154
0.9545	High Similarity	NPC476215
0.9545	High Similarity	NPC249281
0.9545	High Similarity	NPC101636
0.9545	High Similarity	NPC116458
0.9545	High Similarity	NPC246943
0.9545	High Similarity	NPC259957
0.9545	High Similarity	NPC253788
0.9545	High Similarity	NPC173582
0.9545	High Similarity	NPC85707
0.9545	High Similarity	NPC129217
0.9545	High Similarity	NPC139320
0.9545	High Similarity	NPC159579
0.9545	High Similarity	NPC224530
0.9545	High Similarity	NPC48093
0.9545	High Similarity	NPC303913
0.9545	High Similarity	NPC276377
0.9545	High Similarity	NPC163242
0.9545	High Similarity	NPC181465
0.9545	High Similarity	NPC215710
0.9545	High Similarity	NPC473438
0.9545	High Similarity	NPC265885
0.9545	High Similarity	NPC216496
0.9539	High Similarity	NPC473657
0.9539	High Similarity	NPC261866
0.9539	High Similarity	NPC295613
0.9539	High Similarity	NPC170475
0.9539	High Similarity	NPC127406
0.9539	High Similarity	NPC45165
0.9533	High Similarity	NPC134819
0.9484	High Similarity	NPC27942
0.9484	High Similarity	NPC150164
0.9484	High Similarity	NPC240306
0.9484	High Similarity	NPC298171
0.9484	High Similarity	NPC475382
0.9484	High Similarity	NPC131745
0.9484	High Similarity	NPC44947
0.9481	High Similarity	NPC304741
0.9481	High Similarity	NPC246469
0.9481	High Similarity	NPC142860
0.9481	High Similarity	NPC97285
0.9481	High Similarity	NPC471079
0.9481	High Similarity	NPC271270
0.9481	High Similarity	NPC136761
0.9481	High Similarity	NPC470405
0.9481	High Similarity	NPC153342
0.9477	High Similarity	NPC23817
0.9477	High Similarity	NPC6985
0.9477	High Similarity	NPC43638
0.9463	High Similarity	NPC199335
0.943	High Similarity	NPC201292
0.943	High Similarity	NPC186807
0.943	High Similarity	NPC226294
0.943	High Similarity	NPC93337
0.943	High Similarity	NPC105025
0.943	High Similarity	NPC45638
0.943	High Similarity	NPC469931
0.943	High Similarity	NPC58053
0.943	High Similarity	NPC475942
0.9427	High Similarity	NPC70441
0.9423	High Similarity	NPC278419
0.9423	High Similarity	NPC257566
0.9423	High Similarity	NPC124155
0.9423	High Similarity	NPC88023
0.9423	High Similarity	NPC179198
0.9423	High Similarity	NPC309025
0.9423	High Similarity	NPC311850
0.9423	High Similarity	NPC473644
0.9423	High Similarity	NPC19709
0.9423	High Similarity	NPC243930
0.9423	High Similarity	NPC66087
0.9423	High Similarity	NPC121703
0.9423	High Similarity	NPC183672
0.9419	High Similarity	NPC470125
0.9419	High Similarity	NPC270675
0.9419	High Similarity	NPC135846
0.9419	High Similarity	NPC477628
0.9419	High Similarity	NPC477629
0.9419	High Similarity	NPC210961
0.9419	High Similarity	NPC64305
0.9419	High Similarity	NPC47923
0.9419	High Similarity	NPC170052
0.9419	High Similarity	NPC472994
0.9419	High Similarity	NPC297987
0.9419	High Similarity	NPC282169
0.9419	High Similarity	NPC195685
0.9416	High Similarity	NPC308265
0.9416	High Similarity	NPC104677
0.9416	High Similarity	NPC43761
0.9412	High Similarity	NPC149368
0.9412	High Similarity	NPC265480
0.9408	High Similarity	NPC108706
0.9408	High Similarity	NPC211158
0.9408	High Similarity	NPC268950
0.9408	High Similarity	NPC78021
0.9408	High Similarity	NPC87304
0.9396	High Similarity	NPC23084
0.9371	High Similarity	NPC105511
0.9367	High Similarity	NPC45618
0.9367	High Similarity	NPC58716
0.9367	High Similarity	NPC146792
0.9363	High Similarity	NPC72016
0.9363	High Similarity	NPC311830
0.9363	High Similarity	NPC139060
0.9363	High Similarity	NPC22832
0.9363	High Similarity	NPC287889
0.9363	High Similarity	NPC135358
0.9359	High Similarity	NPC77660
0.9359	High Similarity	NPC190450
0.9359	High Similarity	NPC259834
0.9359	High Similarity	NPC189142
0.9359	High Similarity	NPC473043
0.9355	High Similarity	NPC472320
0.9355	High Similarity	NPC271479
0.9355	High Similarity	NPC200708
0.9351	High Similarity	NPC288084
0.9346	High Similarity	NPC470603
0.9346	High Similarity	NPC470605
0.9346	High Similarity	NPC470604
0.9338	High Similarity	NPC106025
0.9338	High Similarity	NPC477240
0.9338	High Similarity	NPC213723
0.9338	High Similarity	NPC214454
0.9313	High Similarity	NPC307518
0.9313	High Similarity	NPC211594
0.9313	High Similarity	NPC117260
0.9313	High Similarity	NPC48773
0.9313	High Similarity	NPC254540
0.9313	High Similarity	NPC205076
0.9313	High Similarity	NPC172807
0.9313	High Similarity	NPC476405
0.9308	High Similarity	NPC472381
0.9308	High Similarity	NPC472383
0.9304	High Similarity	NPC256188
0.9304	High Similarity	NPC12013
0.9304	High Similarity	NPC298666
0.9304	High Similarity	NPC210073
0.9304	High Similarity	NPC11432
0.9304	High Similarity	NPC32641
0.9304	High Similarity	NPC64425
0.9304	High Similarity	NPC203145
0.9304	High Similarity	NPC189564
0.9304	High Similarity	NPC221342
0.9304	High Similarity	NPC142142
0.9304	High Similarity	NPC477613
0.9304	High Similarity	NPC186816
0.9304	High Similarity	NPC262222
0.9304	High Similarity	NPC476470
0.9304	High Similarity	NPC115674
0.9304	High Similarity	NPC68592

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC60966 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	286
0.1-0.2	832
0.2-0.3	1638
0.3-0.4	2646
0.4-0.5	2006
0.5-0.6	1138
0.6-0.7	415
0.7-0.8	152
0.8-0.85	22
0.85-0.9	18
0.9-0.95	7
0.95-1	1

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9605	High Similarity	NPD4381	Clinical (unspecified phase)
0.9187	High Similarity	NPD7054	Approved
0.9187	High Similarity	NPD7804	Clinical (unspecified phase)
0.913	High Similarity	NPD7472	Approved
0.908	High Similarity	NPD4338	Clinical (unspecified phase)
0.9074	High Similarity	NPD6797	Phase 2
0.9018	High Similarity	NPD7251	Discontinued
0.9012	High Similarity	NPD7074	Phase 3
0.8963	High Similarity	NPD7808	Phase 3
0.8961	High Similarity	NPD4380	Phase 2
0.8889	High Similarity	NPD3818	Discontinued
0.8671	High Similarity	NPD2801	Approved
0.8667	High Similarity	NPD1550	Clinical (unspecified phase)
0.8667	High Similarity	NPD1552	Clinical (unspecified phase)
0.8625	High Similarity	NPD7075	Discontinued
0.8609	High Similarity	NPD1549	Phase 2
0.8608	High Similarity	NPD6801	Discontinued
0.8608	High Similarity	NPD1934	Approved
0.8563	High Similarity	NPD6559	Discontinued
0.8553	High Similarity	NPD2393	Clinical (unspecified phase)
0.8537	High Similarity	NPD6167	Clinical (unspecified phase)
0.8537	High Similarity	NPD6166	Phase 2
0.8537	High Similarity	NPD6168	Clinical (unspecified phase)
0.8526	High Similarity	NPD5403	Approved
0.8516	High Similarity	NPD4378	Clinical (unspecified phase)
0.85	High Similarity	NPD5402	Approved
0.8452	Intermediate Similarity	NPD6799	Approved
0.8438	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8428	Intermediate Similarity	NPD7411	Suspended
0.8397	Intermediate Similarity	NPD5401	Approved
0.8397	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.8385	Intermediate Similarity	NPD3817	Phase 2
0.8385	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.8355	Intermediate Similarity	NPD2796	Approved
0.8333	Intermediate Similarity	NPD1511	Approved
0.8289	Intermediate Similarity	NPD1510	Phase 2
0.8228	Intermediate Similarity	NPD1512	Approved
0.8221	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8146	Intermediate Similarity	NPD1240	Approved
0.8137	Intermediate Similarity	NPD6599	Discontinued
0.8125	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.811	Intermediate Similarity	NPD3882	Suspended
0.8098	Intermediate Similarity	NPD7819	Suspended
0.8072	Intermediate Similarity	NPD5494	Approved
0.8039	Intermediate Similarity	NPD1607	Approved
0.8025	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.8024	Intermediate Similarity	NPD6959	Discontinued
0.8012	Intermediate Similarity	NPD1653	Approved
0.7988	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7953	Intermediate Similarity	NPD5844	Phase 1
0.7946	Intermediate Similarity	NPD7584	Approved
0.7911	Intermediate Similarity	NPD3750	Approved
0.7895	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7895	Intermediate Similarity	NPD3751	Discontinued
0.787	Intermediate Similarity	NPD3787	Discontinued
0.7861	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7829	Intermediate Similarity	NPD8312	Approved
0.7829	Intermediate Similarity	NPD8313	Approved
0.7814	Intermediate Similarity	NPD6779	Approved
0.7814	Intermediate Similarity	NPD6776	Approved
0.7814	Intermediate Similarity	NPD6777	Approved
0.7814	Intermediate Similarity	NPD6781	Approved
0.7814	Intermediate Similarity	NPD6778	Approved
0.7814	Intermediate Similarity	NPD6782	Approved
0.7814	Intermediate Similarity	NPD6780	Approved
0.7799	Intermediate Similarity	NPD4628	Phase 3
0.7785	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7784	Intermediate Similarity	NPD7768	Phase 2
0.7771	Intermediate Similarity	NPD8455	Phase 2
0.7771	Intermediate Similarity	NPD1551	Phase 2
0.7738	Intermediate Similarity	NPD3749	Approved
0.7736	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7688	Intermediate Similarity	NPD7435	Discontinued
0.7661	Intermediate Similarity	NPD6232	Discontinued
0.7658	Intermediate Similarity	NPD2935	Discontinued
0.7651	Intermediate Similarity	NPD1091	Approved
0.765	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.763	Intermediate Similarity	NPD7473	Discontinued
0.7628	Intermediate Similarity	NPD1933	Approved
0.7622	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7614	Intermediate Similarity	NPD7685	Pre-registration
0.7602	Intermediate Similarity	NPD7199	Phase 2
0.7595	Intermediate Similarity	NPD3748	Approved
0.7595	Intermediate Similarity	NPD7033	Discontinued
0.7594	Intermediate Similarity	NPD7696	Phase 3
0.7594	Intermediate Similarity	NPD7697	Approved
0.7594	Intermediate Similarity	NPD7698	Approved
0.7592	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7592	Intermediate Similarity	NPD7783	Phase 2
0.756	Intermediate Similarity	NPD1465	Phase 2
0.7553	Intermediate Similarity	NPD7871	Phase 2
0.7553	Intermediate Similarity	NPD7870	Phase 2
0.7541	Intermediate Similarity	NPD6535	Approved
0.7541	Intermediate Similarity	NPD6534	Approved
0.754	Intermediate Similarity	NPD6823	Phase 2
0.7532	Intermediate Similarity	NPD6832	Phase 2
0.7526	Intermediate Similarity	NPD7585	Approved
0.7526	Intermediate Similarity	NPD7701	Phase 2
0.7516	Intermediate Similarity	NPD2800	Approved
0.7516	Intermediate Similarity	NPD1652	Phase 2
0.7515	Intermediate Similarity	NPD920	Approved
0.7514	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD6233	Phase 2
0.7487	Intermediate Similarity	NPD8151	Discontinued
0.7486	Intermediate Similarity	NPD7228	Approved
0.7474	Intermediate Similarity	NPD7583	Approved
0.7472	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7468	Intermediate Similarity	NPD6651	Approved
0.7458	Intermediate Similarity	NPD5953	Discontinued
0.7452	Intermediate Similarity	NPD1613	Approved
0.7452	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7451	Intermediate Similarity	NPD1203	Approved
0.7448	Intermediate Similarity	NPD7874	Approved
0.7448	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7446	Intermediate Similarity	NPD4360	Phase 2
0.7446	Intermediate Similarity	NPD4363	Phase 3
0.7443	Intermediate Similarity	NPD7286	Phase 2
0.7425	Intermediate Similarity	NPD7458	Discontinued
0.7419	Intermediate Similarity	NPD7699	Phase 2
0.7419	Intermediate Similarity	NPD7700	Phase 2
0.7419	Intermediate Similarity	NPD4908	Phase 1
0.7417	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7414	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7409	Intermediate Similarity	NPD7801	Approved
0.7407	Intermediate Similarity	NPD1243	Approved
0.7405	Intermediate Similarity	NPD5124	Phase 1
0.7405	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7403	Intermediate Similarity	NPD2798	Approved
0.7399	Intermediate Similarity	NPD1247	Approved
0.7396	Intermediate Similarity	NPD37	Approved
0.7396	Intermediate Similarity	NPD6844	Discontinued
0.7394	Intermediate Similarity	NPD2532	Approved
0.7394	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7394	Intermediate Similarity	NPD2534	Approved
0.7394	Intermediate Similarity	NPD2533	Approved
0.7391	Intermediate Similarity	NPD7266	Discontinued
0.7384	Intermediate Similarity	NPD6234	Discontinued
0.7383	Intermediate Similarity	NPD1548	Phase 1
0.7378	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7371	Intermediate Similarity	NPD7784	Clinical (unspecified phase)
0.7368	Intermediate Similarity	NPD4965	Approved
0.7368	Intermediate Similarity	NPD4967	Phase 2
0.7368	Intermediate Similarity	NPD4966	Approved
0.7348	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7325	Intermediate Similarity	NPD6798	Discontinued
0.7325	Intermediate Similarity	NPD2313	Discontinued
0.7325	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7325	Intermediate Similarity	NPD3268	Approved
0.7303	Intermediate Similarity	NPD422	Phase 1
0.7297	Intermediate Similarity	NPD6213	Phase 3
0.7297	Intermediate Similarity	NPD6212	Phase 3
0.7297	Intermediate Similarity	NPD6214	Clinical (unspecified phase)
0.7289	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7284	Intermediate Similarity	NPD2344	Approved
0.7283	Intermediate Similarity	NPD919	Approved
0.7273	Intermediate Similarity	NPD3225	Approved
0.7267	Intermediate Similarity	NPD2799	Discontinued
0.7255	Intermediate Similarity	NPD9717	Approved
0.7235	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7233	Intermediate Similarity	NPD943	Approved
0.7226	Intermediate Similarity	NPD2797	Approved
0.7222	Intermediate Similarity	NPD6100	Approved
0.7222	Intermediate Similarity	NPD6099	Approved
0.7219	Intermediate Similarity	NPD3226	Approved
0.7216	Intermediate Similarity	NPD3926	Phase 2
0.7213	Intermediate Similarity	NPD8434	Phase 2
0.7212	Intermediate Similarity	NPD6190	Approved
0.7197	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.719	Intermediate Similarity	NPD1610	Phase 2
0.7188	Intermediate Similarity	NPD230	Phase 1
0.7152	Intermediate Similarity	NPD3027	Phase 3
0.7134	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7127	Intermediate Similarity	NPD7240	Approved
0.7126	Intermediate Similarity	NPD7390	Discontinued
0.712	Intermediate Similarity	NPD8150	Discontinued
0.7108	Intermediate Similarity	NPD2309	Approved
0.7099	Intermediate Similarity	NPD7097	Phase 1
0.7098	Intermediate Similarity	NPD8319	Approved
0.7098	Intermediate Similarity	NPD8320	Phase 1
0.7091	Intermediate Similarity	NPD2654	Approved
0.7083	Intermediate Similarity	NPD4661	Approved
0.7083	Intermediate Similarity	NPD4662	Approved
0.7081	Intermediate Similarity	NPD6355	Discontinued
0.7081	Intermediate Similarity	NPD447	Suspended
0.7081	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7079	Intermediate Similarity	NPD8155	Clinical (unspecified phase)
0.7073	Intermediate Similarity	NPD2346	Discontinued
0.7055	Intermediate Similarity	NPD4308	Phase 3
0.7048	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7039	Intermediate Similarity	NPD9545	Approved
0.7037	Intermediate Similarity	NPD4361	Phase 2
0.7037	Intermediate Similarity	NPD4362	Clinical (unspecified phase)
0.7032	Intermediate Similarity	NPD1481	Phase 2
0.703	Intermediate Similarity	NPD2424	Discontinued
0.7025	Intermediate Similarity	NPD2861	Phase 2
0.7018	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7011	Intermediate Similarity	NPD4288	Approved
0.7006	Intermediate Similarity	NPD3266	Approved
0.7006	Intermediate Similarity	NPD3267	Approved

Structure

NPC60966 OpenBabel07101718292D 33 36 0 0 1 0 0 0 0 0999 V2000 9.5263 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 4 1 0 0 0 0 2 10 2 0 0 0 0 3 5 2 0 0 0 0 3 10 1 0 0 0 0 4 11 2 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 6 13 1 0 0 0 0 7 12 1 0 0 0 0 7 15 2 0 0 0 0 8 14 1 0 0 0 0 8 17 2 0 0 0 0 9 23 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 18 2 0 0 0 0 13 24 1 0 0 0 0 14 18 1 0 0 0 0 14 25 2 0 0 0 0 15 18 1 0 0 0 0 15 32 1 0 0 0 0 16 9 1 6 0 0 0 16 19 1 0 0 0 0 16 33 1 0 0 0 0 17 30 1 0 0 0 0 17 32 1 0 0 0 0 19 20 1 0 0 0 0 19 26 1 1 0 0 0 20 21 1 0 0 0 0 20 27 1 6 0 0 0 21 22 1 0 0 0 0 21 28 1 1 0 0 0 22 31 1 6 0 0 0 22 33 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL3325485
ZINC

Physicochemical Properties

Molecular Weight:	462.12
ALogP:	-2.9209
MLogP:	2.67
XLogP:	1.368
# Rotatable Bonds:	12
Polar Surface Area:	164.37
# H-Bond Aceptor:	6
# H-Bond Donor:	5
# Rings:	4
# Heavy Atoms:	33

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