NPASS Natural Product

Natural Product: NPC327809

Natural Product ID:	NPC327809
Common Name:	7,8-Dihydroxy-1-Methoxy-3-Methyl-10-Oxo-1H-Pyrano[4,3-B]Chromene-9-Carboxylic Acid
IUPAC Name:	7,8-dihydroxy-1-methoxy-3-methyl-10-oxo-1H-pyrano[4,3-b]chromene-9-carboxylic acid
Synonyms:	SB-238569
Molecular Formula:	C15H12O8
Standard InCHIKey:	CBEPLTZXYMLBAP-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C15H12O8/c1-5-3-7-10(15(21-2)22-5)13(18)9-8(23-7)4-6(16)12(17)11(9)14(19)20/h3-4,15-17H,1-2H3,(H,19,20)
Canonical SMILES:	COC1OC(=Cc2c1c(=O)c1c(o2)cc(c(c1C(=O)O)O)O)C
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
NPO30793	Chaetomium funicola	Species	Chaetomiaceae	Eukaryota				PMID[12019104]

Biological Activity

Activity Type	# Activity
Ki	4

Activity Type	# Activity
Individual Protein	1
Others	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT5053	Individual Protein	Beta-lactamase	Pseudomonas aeruginosa	Ki	=	180	nM	20606062
NPT2	Others	Unspecified		Ki	=	79000	nM	24583353
NPT2	Others	Unspecified		Ki	=	17000	nM	24583353
NPT2	Others	Unspecified		Ki	=	3400	nM	24583353

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 NPC327809 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	310
0.1-0.2	1381
0.2-0.3	2954
0.3-0.4	6416
0.4-0.5	6402
0.5-0.6	2932
0.6-0.7	3987
0.7-0.8	4342
0.8-0.85	1620
0.85-0.9	538
0.9-0.95	7
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.913	High Similarity	NPC94777
0.9051	High Similarity	NPC18954
0.903	High Similarity	NPC211594
0.903	High Similarity	NPC254540
0.903	High Similarity	NPC172807
0.9018	High Similarity	NPC99957
0.9018	High Similarity	NPC181616
0.8951	High Similarity	NPC474763
0.8922	High Similarity	NPC477848
0.8909	High Similarity	NPC226294
0.8909	High Similarity	NPC45638
0.8909	High Similarity	NPC58053
0.8909	High Similarity	NPC186807
0.8909	High Similarity	NPC201292
0.8909	High Similarity	NPC93337
0.8909	High Similarity	NPC105025
0.8909	High Similarity	NPC471287
0.8909	High Similarity	NPC475942
0.8909	High Similarity	NPC469931
0.8889	High Similarity	NPC474779
0.8889	High Similarity	NPC470756
0.8869	High Similarity	NPC198324
0.8869	High Similarity	NPC211532
0.8869	High Similarity	NPC472385
0.8869	High Similarity	NPC233994
0.8861	High Similarity	NPC202157
0.8855	High Similarity	NPC224462
0.8848	High Similarity	NPC45618
0.8848	High Similarity	NPC471288
0.8848	High Similarity	NPC58716
0.8848	High Similarity	NPC116745
0.8848	High Similarity	NPC146792
0.8846	High Similarity	NPC55557
0.8846	High Similarity	NPC61871
0.8846	High Similarity	NPC30647
0.8841	High Similarity	NPC327652
0.8834	High Similarity	NPC473043
0.881	High Similarity	NPC264735
0.881	High Similarity	NPC43211
0.881	High Similarity	NPC237435
0.881	High Similarity	NPC115760
0.881	High Similarity	NPC49344
0.881	High Similarity	NPC101191
0.881	High Similarity	NPC135277
0.881	High Similarity	NPC210094
0.8802	High Similarity	NPC190003
0.8802	High Similarity	NPC175107
0.8802	High Similarity	NPC117260
0.8802	High Similarity	NPC260263
0.8802	High Similarity	NPC476405
0.8802	High Similarity	NPC205076
0.8802	High Similarity	NPC48773
0.8802	High Similarity	NPC472386
0.8802	High Similarity	NPC307518
0.8797	High Similarity	NPC184136
0.8795	High Similarity	NPC138927
0.8795	High Similarity	NPC328321
0.8788	High Similarity	NPC329119
0.878	High Similarity	NPC284960
0.878	High Similarity	NPC222936
0.878	High Similarity	NPC317781
0.878	High Similarity	NPC19709
0.8773	High Similarity	NPC471290
0.8765	High Similarity	NPC329091
0.8758	High Similarity	NPC54928
0.8757	High Similarity	NPC472991
0.8757	High Similarity	NPC472992
0.875	High Similarity	NPC204693
0.875	High Similarity	NPC24043
0.875	High Similarity	NPC4390
0.875	High Similarity	NPC21666
0.875	High Similarity	NPC101026
0.875	High Similarity	NPC42773
0.875	High Similarity	NPC89474
0.875	High Similarity	NPC250822
0.875	High Similarity	NPC75279
0.875	High Similarity	NPC169977
0.875	High Similarity	NPC276409
0.875	High Similarity	NPC45522
0.8743	High Similarity	NPC105511
0.8743	High Similarity	NPC84265
0.8743	High Similarity	NPC116864
0.8743	High Similarity	NPC183357
0.8743	High Similarity	NPC21190
0.8743	High Similarity	NPC20505
0.8743	High Similarity	NPC245014
0.8743	High Similarity	NPC235260
0.8743	High Similarity	NPC282987
0.8743	High Similarity	NPC155763
0.8743	High Similarity	NPC22195
0.8743	High Similarity	NPC244776
0.8735	High Similarity	NPC76482
0.8727	High Similarity	NPC470773
0.8727	High Similarity	NPC22832
0.8727	High Similarity	NPC311830
0.8727	High Similarity	NPC88243
0.8726	High Similarity	NPC239312
0.8726	High Similarity	NPC130230
0.8726	High Similarity	NPC275772
0.872	High Similarity	NPC77660
0.872	High Similarity	NPC189142
0.872	High Similarity	NPC127782
0.872	High Similarity	NPC300537
0.872	High Similarity	NPC469575
0.8713	High Similarity	NPC265795
0.8704	High Similarity	NPC241904
0.8704	High Similarity	NPC300727
0.8698	High Similarity	NPC470454
0.8698	High Similarity	NPC199533
0.8696	High Similarity	NPC208197
0.8696	High Similarity	NPC92659
0.8696	High Similarity	NPC167815
0.8696	High Similarity	NPC4455
0.8696	High Similarity	NPC16286
0.8696	High Similarity	NPC146165
0.8696	High Similarity	NPC196439
0.8696	High Similarity	NPC213622
0.8696	High Similarity	NPC227325
0.8696	High Similarity	NPC128863
0.8696	High Similarity	NPC214138
0.8696	High Similarity	NPC2476
0.8696	High Similarity	NPC280339
0.8696	High Similarity	NPC183597
0.8696	High Similarity	NPC163780
0.8696	High Similarity	NPC138360
0.8696	High Similarity	NPC50715
0.8696	High Similarity	NPC201136
0.869	High Similarity	NPC301683
0.869	High Similarity	NPC259152
0.869	High Similarity	NPC158226
0.869	High Similarity	NPC153755
0.869	High Similarity	NPC3583
0.8688	High Similarity	NPC241498
0.8688	High Similarity	NPC239128
0.8688	High Similarity	NPC198826
0.8688	High Similarity	NPC142540
0.8688	High Similarity	NPC187498
0.8688	High Similarity	NPC212678
0.8688	High Similarity	NPC57030
0.8688	High Similarity	NPC25270
0.8688	High Similarity	NPC222830
0.8688	High Similarity	NPC83508
0.8688	High Similarity	NPC301323
0.8688	High Similarity	NPC100887
0.8688	High Similarity	NPC275722
0.8688	High Similarity	NPC131624
0.8688	High Similarity	NPC71334
0.8688	High Similarity	NPC156222
0.8688	High Similarity	NPC293183
0.8688	High Similarity	NPC120163
0.8688	High Similarity	NPC188203
0.8688	High Similarity	NPC275836
0.8688	High Similarity	NPC256283
0.8688	High Similarity	NPC289968
0.8688	High Similarity	NPC162313
0.8683	High Similarity	NPC472383
0.8683	High Similarity	NPC112755
0.8683	High Similarity	NPC472381
0.8683	High Similarity	NPC471457
0.8683	High Similarity	NPC165979
0.8683	High Similarity	NPC163130
0.8683	High Similarity	NPC95855
0.8683	High Similarity	NPC183036
0.8683	High Similarity	NPC170675
0.8683	High Similarity	NPC476771
0.8683	High Similarity	NPC210042
0.8679	High Similarity	NPC77858
0.8679	High Similarity	NPC96501
0.8679	High Similarity	NPC62042
0.8679	High Similarity	NPC295036
0.8675	High Similarity	NPC210073
0.8675	High Similarity	NPC328940
0.8675	High Similarity	NPC113968
0.8675	High Similarity	NPC115674
0.8675	High Similarity	NPC277174
0.8675	High Similarity	NPC73855
0.8675	High Similarity	NPC135599
0.8671	High Similarity	NPC12367
0.8671	High Similarity	NPC118726
0.8667	High Similarity	NPC470178
0.8667	High Similarity	NPC300984
0.8667	High Similarity	NPC243930
0.8667	High Similarity	NPC88023
0.8667	High Similarity	NPC470772
0.8667	High Similarity	NPC474350
0.8667	High Similarity	NPC88043
0.8667	High Similarity	NPC309025
0.8667	High Similarity	NPC249181
0.8667	High Similarity	NPC191306
0.8667	High Similarity	NPC147596
0.8667	High Similarity	NPC270335
0.8667	High Similarity	NPC168822
0.8663	High Similarity	NPC470445
0.8663	High Similarity	NPC470447
0.8663	High Similarity	NPC470446
0.8663	High Similarity	NPC470449
0.8663	High Similarity	NPC36138
0.8659	High Similarity	NPC217950
0.8659	High Similarity	NPC162668
0.8659	High Similarity	NPC260640

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC327809 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	331
0.1-0.2	959
0.2-0.3	2091
0.3-0.4	2624
0.4-0.5	1768
0.5-0.6	903
0.6-0.7	332
0.7-0.8	127
0.8-0.85	20
0.85-0.9	6
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.881	High Similarity	NPD4338	Clinical (unspecified phase)
0.8634	High Similarity	NPD2801	Approved
0.8623	High Similarity	NPD3818	Discontinued
0.8571	High Similarity	NPD7054	Approved
0.8535	High Similarity	NPD1511	Approved
0.8521	High Similarity	NPD7472	Approved
0.8471	Intermediate Similarity	NPD6797	Phase 2
0.8452	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.8428	Intermediate Similarity	NPD1512	Approved
0.8421	Intermediate Similarity	NPD7251	Discontinued
0.8412	Intermediate Similarity	NPD7074	Phase 3
0.8354	Intermediate Similarity	NPD3817	Phase 2
0.8344	Intermediate Similarity	NPD1934	Approved
0.8293	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.8266	Intermediate Similarity	NPD7808	Phase 3
0.8253	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.8193	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8182	Intermediate Similarity	NPD1465	Phase 2
0.8166	Intermediate Similarity	NPD6232	Discontinued
0.8129	Intermediate Similarity	NPD7473	Discontinued
0.8098	Intermediate Similarity	NPD1653	Approved
0.8084	Intermediate Similarity	NPD3882	Suspended
0.8072	Intermediate Similarity	NPD7819	Suspended
0.8065	Intermediate Similarity	NPD230	Phase 1
0.8024	Intermediate Similarity	NPD5402	Approved
0.8	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7965	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7965	Intermediate Similarity	NPD6166	Phase 2
0.7965	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7931	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7914	Intermediate Similarity	NPD2533	Approved
0.7914	Intermediate Similarity	NPD2534	Approved
0.7914	Intermediate Similarity	NPD2532	Approved
0.7901	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7882	Intermediate Similarity	NPD6234	Discontinued
0.7829	Intermediate Similarity	NPD5844	Phase 1
0.7824	Intermediate Similarity	NPD7075	Discontinued
0.7812	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7812	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7805	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7799	Intermediate Similarity	NPD1510	Phase 2
0.7797	Intermediate Similarity	NPD6559	Discontinued
0.7791	Intermediate Similarity	NPD7199	Phase 2
0.779	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7778	Intermediate Similarity	NPD3750	Approved
0.7764	Intermediate Similarity	NPD1549	Phase 2
0.7744	Intermediate Similarity	NPD6799	Approved
0.774	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7733	Intermediate Similarity	NPD5494	Approved
0.7701	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7692	Intermediate Similarity	NPD6801	Discontinued
0.7692	Intermediate Similarity	NPD37	Approved
0.7688	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7688	Intermediate Similarity	NPD6959	Discontinued
0.7679	Intermediate Similarity	NPD4380	Phase 2
0.767	Intermediate Similarity	NPD7228	Approved
0.767	Intermediate Similarity	NPD3751	Discontinued
0.7661	Intermediate Similarity	NPD4966	Approved
0.7661	Intermediate Similarity	NPD4965	Approved
0.7661	Intermediate Similarity	NPD4967	Phase 2
0.7647	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7633	Intermediate Similarity	NPD7411	Suspended
0.7619	Intermediate Similarity	NPD3226	Approved
0.7616	Intermediate Similarity	NPD3749	Approved
0.761	Intermediate Similarity	NPD447	Suspended
0.7605	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7605	Intermediate Similarity	NPD5403	Approved
0.759	Intermediate Similarity	NPD5401	Approved
0.7586	Intermediate Similarity	NPD1247	Approved
0.7574	Intermediate Similarity	NPD6599	Discontinued
0.7572	Intermediate Similarity	NPD919	Approved
0.7547	Intermediate Similarity	NPD943	Approved
0.7547	Intermediate Similarity	NPD1240	Approved
0.7531	Intermediate Similarity	NPD1551	Phase 2
0.7531	Intermediate Similarity	NPD2796	Approved
0.7514	Intermediate Similarity	NPD8313	Approved
0.7514	Intermediate Similarity	NPD8312	Approved
0.75	Intermediate Similarity	NPD7685	Pre-registration
0.75	Intermediate Similarity	NPD2800	Approved
0.75	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD920	Approved
0.7487	Intermediate Similarity	NPD7435	Discontinued
0.7485	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7474	Intermediate Similarity	NPD8151	Discontinued
0.7469	Intermediate Similarity	NPD3748	Approved
0.7458	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7453	Intermediate Similarity	NPD1607	Approved
0.7443	Intermediate Similarity	NPD3787	Discontinued
0.7432	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7423	Intermediate Similarity	NPD2935	Discontinued
0.7421	Intermediate Similarity	NPD6781	Approved
0.7421	Intermediate Similarity	NPD6777	Approved
0.7421	Intermediate Similarity	NPD6776	Approved
0.7421	Intermediate Similarity	NPD6780	Approved
0.7421	Intermediate Similarity	NPD6778	Approved
0.7421	Intermediate Similarity	NPD6782	Approved
0.7421	Intermediate Similarity	NPD6779	Approved
0.7394	Intermediate Similarity	NPD1243	Approved
0.7381	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7362	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7356	Intermediate Similarity	NPD7768	Phase 2
0.7355	Intermediate Similarity	NPD9269	Phase 2
0.7345	Intermediate Similarity	NPD5710	Approved
0.7345	Intermediate Similarity	NPD5711	Approved
0.7321	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7312	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.731	Intermediate Similarity	NPD7783	Phase 2
0.731	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7303	Intermediate Similarity	NPD3926	Phase 2
0.7284	Intermediate Similarity	NPD1933	Approved
0.7273	Intermediate Similarity	NPD2346	Discontinued
0.7262	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7259	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7259	Intermediate Similarity	NPD7874	Approved
0.7253	Intermediate Similarity	NPD5953	Discontinued
0.7233	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7222	Intermediate Similarity	NPD1613	Approved
0.7222	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7216	Intermediate Similarity	NPD7696	Phase 3
0.7216	Intermediate Similarity	NPD7698	Approved
0.7216	Intermediate Similarity	NPD7697	Approved
0.7213	Intermediate Similarity	NPD7240	Approved
0.7202	Intermediate Similarity	NPD6190	Approved
0.7188	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7186	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7179	Intermediate Similarity	NPD7871	Phase 2
0.7179	Intermediate Similarity	NPD422	Phase 1
0.7179	Intermediate Similarity	NPD7870	Phase 2
0.7158	Intermediate Similarity	NPD6535	Approved
0.7158	Intermediate Similarity	NPD6534	Approved
0.7157	Intermediate Similarity	NPD7701	Phase 2
0.7143	Intermediate Similarity	NPD4628	Phase 3
0.7143	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7134	Intermediate Similarity	NPD9717	Approved
0.7125	Intermediate Similarity	NPD9494	Approved
0.7112	Intermediate Similarity	NPD8434	Phase 2
0.7108	Intermediate Similarity	NPD6100	Approved
0.7108	Intermediate Similarity	NPD6099	Approved
0.7107	Intermediate Similarity	NPD1203	Approved
0.7099	Intermediate Similarity	NPD2313	Discontinued
0.7097	Intermediate Similarity	NPD9268	Approved
0.7077	Intermediate Similarity	NPD6823	Phase 2
0.7066	Intermediate Similarity	NPD2344	Approved
0.7066	Intermediate Similarity	NPD7266	Discontinued
0.7062	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.705	Intermediate Similarity	NPD7801	Approved
0.7049	Intermediate Similarity	NPD7286	Phase 2
0.7048	Intermediate Similarity	NPD2799	Discontinued
0.7047	Intermediate Similarity	NPD7699	Phase 2
0.7047	Intermediate Similarity	NPD7700	Phase 2
0.703	Intermediate Similarity	NPD6651	Approved
0.7018	Intermediate Similarity	NPD7390	Discontinued
0.7005	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.6994	Remote Similarity	NPD411	Approved
0.6977	Remote Similarity	NPD7422	Clinical (unspecified phase)
0.6975	Remote Similarity	NPD6832	Phase 2
0.697	Remote Similarity	NPD1899	Clinical (unspecified phase)
0.6961	Remote Similarity	NPD7229	Phase 3
0.6949	Remote Similarity	NPD8455	Phase 2
0.6935	Remote Similarity	NPD7584	Approved
0.6931	Remote Similarity	NPD8150	Discontinued
0.6927	Remote Similarity	NPD6213	Phase 3
0.6927	Remote Similarity	NPD6214	Clinical (unspecified phase)
0.6927	Remote Similarity	NPD6212	Phase 3
0.6923	Remote Similarity	NPD9545	Approved
0.6923	Remote Similarity	NPD7237	Clinical (unspecified phase)
0.6919	Remote Similarity	NPD8320	Phase 1
0.6919	Remote Similarity	NPD8319	Approved
0.6918	Remote Similarity	NPD1608	Approved
0.6914	Remote Similarity	NPD7458	Discontinued
0.691	Remote Similarity	NPD4288	Approved
0.691	Remote Similarity	NPD5353	Approved
0.6908	Remote Similarity	NPD8155	Clinical (unspecified phase)
0.6901	Remote Similarity	NPD2309	Approved
0.6898	Remote Similarity	NPD4419	Clinical (unspecified phase)
0.689	Remote Similarity	NPD3268	Approved
0.689	Remote Similarity	NPD1699	Clinical (unspecified phase)
0.6882	Remote Similarity	NPD1652	Phase 2
0.6852	Remote Similarity	NPD1019	Discontinued
0.6852	Remote Similarity	NPD2798	Approved
0.6845	Remote Similarity	NPD7033	Discontinued
0.6832	Remote Similarity	NPD3225	Approved
0.6831	Remote Similarity	NPD5242	Approved
0.6829	Remote Similarity	NPD3027	Phase 3
0.6821	Remote Similarity	NPD8090	Clinical (unspecified phase)
0.6818	Remote Similarity	NPD5006	Approved
0.6818	Remote Similarity	NPD5005	Approved
0.6815	Remote Similarity	NPD1548	Phase 1
0.6795	Remote Similarity	NPD9493	Approved
0.679	Remote Similarity	NPD2797	Approved
0.679	Remote Similarity	NPD1470	Approved
0.6788	Remote Similarity	NPD3764	Approved
0.6788	Remote Similarity	NPD1296	Phase 2
0.6784	Remote Similarity	NPD6674	Discontinued
0.6784	Remote Similarity	NPD7680	Approved
0.6782	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6771	Remote Similarity	NPD4287	Approved
0.6766	Remote Similarity	NPD5123	Clinical (unspecified phase)
0.6766	Remote Similarity	NPD5124	Phase 1
0.6762	Remote Similarity	NPD5619	Clinical (unspecified phase)

Structure

CID327809 OpenBabel06191716192D 23 25 0 0 1 0 0 0 0 0999 V2000 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 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 -4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 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 -1.7321 1.0000 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 -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 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 -5.1962 0.0000 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 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 3 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 -6.0622 -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 -5.1962 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 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 0.0000 -0.0000 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 1 5 1 0 0 0 0 2 21 1 0 0 0 0 3 5 2 0 0 0 0 3 7 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 22 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 7 10 2 0 0 0 0 7 23 1 0 0 0 0 8 9 2 0 0 0 0 8 23 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	9883541
ChEMBL	CHEMBL1673300
ZINC

Physicochemical Properties

Molecular Weight:	320.05
ALogP:	-1.3661
MLogP:	2.23
XLogP:	1.271
# Rotatable Bonds:	7
Polar Surface Area:	122.52
# H-Bond Aceptor:	5
# H-Bond Donor:	3
# Rings:	3
# Heavy Atoms:	23

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