NPASS Natural Product

Natural Product: NPC36320

Natural Product ID:	NPC36320
Common Name:	Lespedezavirgatol
IUPAC Name:	2-(6-hydroxy-2,3-dimethoxyphenyl)-7-methoxy-1-benzofuran-6-ol
Synonyms:	Lespedezavirgatol
Molecular Formula:	C17H16O6
Standard InCHIKey:	FGESOIUBZYZKLK-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C17H16O6/c1-20-12-7-6-10(18)14(17(12)22-3)13-8-9-4-5-11(19)16(21-2)15(9)23-13/h4-8,18-19H,1-3H3
Canonical SMILES:	COc1c(OC)ccc(c1c1oc2c(c1)ccc(c2OC)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
NPO8311	Lespedeza virgata	Species	Fabaceae	Eukaryota				PMID[18484774]

Biological Activity

Activity Type	# Activity
IC50	2
Others	1

Activity Type	# Activity
Others	1
Tissue	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		Activity	=	762.96		18183025
NPT614	Tissue	Plasma	Rattus norvegicus	IC50	=	180000	nM	18183025
NPT1590	Tissue	Kidney	Rattus norvegicus	IC50	=	160000	nM	19349520

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 NPC36320 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	337
0.1-0.2	1284
0.2-0.3	2977
0.3-0.4	7070
0.4-0.5	5699
0.5-0.6	2653
0.6-0.7	3811
0.7-0.8	4317
0.8-0.85	1557
0.85-0.9	895
0.9-0.95	261
0.95-1	28

Similarity Score	Similarity Level	Natural Product ID
0.9872	High Similarity	NPC45449
0.9871	High Similarity	NPC272722
0.9808	High Similarity	NPC39305
0.9808	High Similarity	NPC1706
0.9808	High Similarity	NPC59295
0.9808	High Similarity	NPC263092
0.9808	High Similarity	NPC1755
0.9744	High Similarity	NPC238995
0.9744	High Similarity	NPC84515
0.9744	High Similarity	NPC312056
0.9679	High Similarity	NPC188486
0.9677	High Similarity	NPC195832
0.9677	High Similarity	NPC196879
0.9677	High Similarity	NPC16935
0.9627	High Similarity	NPC82217
0.9627	High Similarity	NPC216842
0.9627	High Similarity	NPC476640
0.9568	High Similarity	NPC287243
0.9565	High Similarity	NPC230619
0.9565	High Similarity	NPC54098
0.9563	High Similarity	NPC247136
0.9557	High Similarity	NPC133065
0.9548	High Similarity	NPC45131
0.9548	High Similarity	NPC472461
0.9509	High Similarity	NPC8127
0.9509	High Similarity	NPC49667
0.9503	High Similarity	NPC476641
0.95	High Similarity	NPC247973
0.9497	High Similarity	NPC39306
0.9387	High Similarity	NPC65885
0.9379	High Similarity	NPC470704
0.9363	High Similarity	NPC101830
0.9363	High Similarity	NPC203891
0.9363	High Similarity	NPC110070
0.9355	High Similarity	NPC125300
0.9355	High Similarity	NPC304954
0.9325	High Similarity	NPC174700
0.9317	High Similarity	NPC277480
0.9304	High Similarity	NPC18607
0.9304	High Similarity	NPC288669
0.9304	High Similarity	NPC130894
0.9304	High Similarity	NPC176300
0.9304	High Similarity	NPC253634
0.9304	High Similarity	NPC152166
0.9304	High Similarity	NPC7846
0.9304	High Similarity	NPC300943
0.9304	High Similarity	NPC193842
0.9304	High Similarity	NPC115798
0.9304	High Similarity	NPC25495
0.9304	High Similarity	NPC18772
0.9304	High Similarity	NPC204854
0.9304	High Similarity	NPC19687
0.9304	High Similarity	NPC191459
0.9304	High Similarity	NPC105242
0.9304	High Similarity	NPC9609
0.9304	High Similarity	NPC22472
0.9304	High Similarity	NPC143828
0.9304	High Similarity	NPC261004
0.9304	High Similarity	NPC4481
0.9299	High Similarity	NPC245546
0.9299	High Similarity	NPC265511
0.9299	High Similarity	NPC49824
0.9299	High Similarity	NPC266960
0.9299	High Similarity	NPC43243
0.9299	High Similarity	NPC292107
0.9268	High Similarity	NPC310794
0.9268	High Similarity	NPC473834
0.9259	High Similarity	NPC50394
0.9255	High Similarity	NPC37183
0.9255	High Similarity	NPC291110
0.9245	High Similarity	NPC246478
0.9241	High Similarity	NPC305663
0.9241	High Similarity	NPC235215
0.9241	High Similarity	NPC287979
0.9241	High Similarity	NPC176665
0.9241	High Similarity	NPC224137
0.9241	High Similarity	NPC93376
0.9241	High Similarity	NPC472438
0.9241	High Similarity	NPC163524
0.9241	High Similarity	NPC7973
0.9241	High Similarity	NPC75215
0.9241	High Similarity	NPC227192
0.9241	High Similarity	NPC189179
0.9241	High Similarity	NPC78302
0.9241	High Similarity	NPC29841
0.9236	High Similarity	NPC256612
0.9236	High Similarity	NPC32557
0.9236	High Similarity	NPC20830
0.9236	High Similarity	NPC26227
0.9236	High Similarity	NPC268008
0.9236	High Similarity	NPC189960
0.9236	High Similarity	NPC44079
0.9236	High Similarity	NPC201451
0.9226	High Similarity	NPC260582
0.9217	High Similarity	NPC297807
0.9217	High Similarity	NPC98546
0.9202	High Similarity	NPC202470
0.9187	High Similarity	NPC308992
0.9182	High Similarity	NPC152904
0.9177	High Similarity	NPC474520
0.9177	High Similarity	NPC247017
0.9177	High Similarity	NPC98661
0.9177	High Similarity	NPC178854
0.9177	High Similarity	NPC268161
0.9177	High Similarity	NPC200388
0.9177	High Similarity	NPC100916
0.9177	High Similarity	NPC55619
0.9177	High Similarity	NPC472916
0.9172	High Similarity	NPC176775
0.9172	High Similarity	NPC231018
0.9172	High Similarity	NPC145379
0.9172	High Similarity	NPC183878
0.9172	High Similarity	NPC22519
0.9172	High Similarity	NPC236223
0.9172	High Similarity	NPC274327
0.9172	High Similarity	NPC167091
0.9172	High Similarity	NPC271779
0.9172	High Similarity	NPC86485
0.9172	High Similarity	NPC270620
0.9172	High Similarity	NPC255350
0.9172	High Similarity	NPC69394
0.9172	High Similarity	NPC47781
0.9172	High Similarity	NPC78326
0.9172	High Similarity	NPC88645
0.9172	High Similarity	NPC160951
0.9172	High Similarity	NPC206238
0.9172	High Similarity	NPC292214
0.9172	High Similarity	NPC189130
0.9172	High Similarity	NPC179126
0.9161	High Similarity	NPC92722
0.9161	High Similarity	NPC102003
0.9152	High Similarity	NPC233956
0.9152	High Similarity	NPC149846
0.9146	High Similarity	NPC28042
0.9146	High Similarity	NPC131866
0.9141	High Similarity	NPC76482
0.913	High Similarity	NPC81679
0.9125	High Similarity	NPC476980
0.9125	High Similarity	NPC263449
0.9119	High Similarity	NPC472914
0.9119	High Similarity	NPC99597
0.9119	High Similarity	NPC156057
0.9119	High Similarity	NPC48208
0.9119	High Similarity	NPC245758
0.9119	High Similarity	NPC162869
0.9119	High Similarity	NPC210084
0.9119	High Similarity	NPC475267
0.9119	High Similarity	NPC262286
0.9119	High Similarity	NPC36852
0.9119	High Similarity	NPC472910
0.9119	High Similarity	NPC471515
0.9119	High Similarity	NPC471479
0.9119	High Similarity	NPC78225
0.9119	High Similarity	NPC222814
0.9119	High Similarity	NPC472911
0.9119	High Similarity	NPC474208
0.9119	High Similarity	NPC474836
0.9119	High Similarity	NPC472913
0.9119	High Similarity	NPC96167
0.9119	High Similarity	NPC67876
0.9114	High Similarity	NPC2476
0.9114	High Similarity	NPC201136
0.9114	High Similarity	NPC146165
0.9114	High Similarity	NPC167815
0.9114	High Similarity	NPC4455
0.9114	High Similarity	NPC213622
0.9114	High Similarity	NPC138360
0.9114	High Similarity	NPC280339
0.9114	High Similarity	NPC92659
0.9114	High Similarity	NPC196439
0.9114	High Similarity	NPC183597
0.9114	High Similarity	NPC128863
0.9114	High Similarity	NPC227325
0.9114	High Similarity	NPC2928
0.9114	High Similarity	NPC214138
0.9114	High Similarity	NPC163780
0.9114	High Similarity	NPC50715
0.9114	High Similarity	NPC208197
0.9108	High Similarity	NPC222830
0.9108	High Similarity	NPC199100
0.9108	High Similarity	NPC279989
0.9108	High Similarity	NPC57030
0.9108	High Similarity	NPC161277
0.9108	High Similarity	NPC100887
0.9108	High Similarity	NPC256283
0.9108	High Similarity	NPC212678
0.9108	High Similarity	NPC120163
0.9108	High Similarity	NPC101996
0.9108	High Similarity	NPC131624
0.9108	High Similarity	NPC39732
0.9108	High Similarity	NPC180234
0.9108	High Similarity	NPC25270
0.9108	High Similarity	NPC71334
0.9108	High Similarity	NPC39007
0.9108	High Similarity	NPC301123
0.9108	High Similarity	NPC60972
0.9108	High Similarity	NPC55205
0.9108	High Similarity	NPC162313
0.9108	High Similarity	NPC120537
0.9108	High Similarity	NPC241498

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC36320 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	338
0.1-0.2	890
0.2-0.3	1629
0.3-0.4	2694
0.4-0.5	1943
0.5-0.6	1050
0.6-0.7	455
0.7-0.8	120
0.8-0.85	27
0.85-0.9	13
0.9-0.95	2
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9423	High Similarity	NPD3882	Suspended
0.9172	High Similarity	NPD2801	Approved
0.8868	High Similarity	NPD1934	Approved
0.8834	High Similarity	NPD1247	Approved
0.8788	High Similarity	NPD6168	Clinical (unspecified phase)
0.8788	High Similarity	NPD6167	Clinical (unspecified phase)
0.8788	High Similarity	NPD6166	Phase 2
0.8727	High Similarity	NPD3926	Phase 2
0.8726	High Similarity	NPD1512	Approved
0.8696	High Similarity	NPD2393	Clinical (unspecified phase)
0.8683	High Similarity	NPD3818	Discontinued
0.8642	High Similarity	NPD3817	Phase 2
0.8599	High Similarity	NPD1511	Approved
0.8545	High Similarity	NPD5494	Approved
0.8538	High Similarity	NPD4338	Clinical (unspecified phase)
0.8485	Intermediate Similarity	NPD919	Approved
0.8428	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.8365	Intermediate Similarity	NPD6799	Approved
0.8364	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8314	Intermediate Similarity	NPD6797	Phase 2
0.8313	Intermediate Similarity	NPD7075	Discontinued
0.8266	Intermediate Similarity	NPD7251	Discontinued
0.8256	Intermediate Similarity	NPD7074	Phase 3
0.8242	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8225	Intermediate Similarity	NPD6232	Discontinued
0.8218	Intermediate Similarity	NPD7808	Phase 3
0.8198	Intermediate Similarity	NPD7054	Approved
0.8193	Intermediate Similarity	NPD5402	Approved
0.8187	Intermediate Similarity	NPD7473	Discontinued
0.8171	Intermediate Similarity	NPD6599	Discontinued
0.8161	Intermediate Similarity	NPD6559	Discontinued
0.815	Intermediate Similarity	NPD7472	Approved
0.8103	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.8101	Intermediate Similarity	NPD2344	Approved
0.8095	Intermediate Similarity	NPD3749	Approved
0.8092	Intermediate Similarity	NPD5844	Phase 1
0.8072	Intermediate Similarity	NPD6801	Discontinued
0.8065	Intermediate Similarity	NPD1240	Approved
0.8065	Intermediate Similarity	NPD943	Approved
0.8061	Intermediate Similarity	NPD4380	Phase 2
0.805	Intermediate Similarity	NPD1549	Phase 2
0.8024	Intermediate Similarity	NPD1465	Phase 2
0.7988	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7987	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7987	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7975	Intermediate Similarity	NPD1510	Phase 2
0.7975	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7962	Intermediate Similarity	NPD1607	Approved
0.7925	Intermediate Similarity	NPD2796	Approved
0.7901	Intermediate Similarity	NPD2309	Approved
0.7886	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7879	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7879	Intermediate Similarity	NPD920	Approved
0.7812	Intermediate Similarity	NPD2935	Discontinued
0.7811	Intermediate Similarity	NPD7819	Suspended
0.7798	Intermediate Similarity	NPD7411	Suspended
0.7778	Intermediate Similarity	NPD2800	Approved
0.7778	Intermediate Similarity	NPD1243	Approved
0.7771	Intermediate Similarity	NPD5403	Approved
0.7765	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7759	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7758	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.775	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7746	Intermediate Similarity	NPD6959	Discontinued
0.7673	Intermediate Similarity	NPD447	Suspended
0.7673	Intermediate Similarity	NPD230	Phase 1
0.7651	Intermediate Similarity	NPD2534	Approved
0.7651	Intermediate Similarity	NPD2532	Approved
0.7651	Intermediate Similarity	NPD5401	Approved
0.7651	Intermediate Similarity	NPD2533	Approved
0.765	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7636	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7627	Intermediate Similarity	NPD3751	Discontinued
0.7616	Intermediate Similarity	NPD7768	Phase 2
0.7614	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7607	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.759	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7582	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.758	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7576	Intermediate Similarity	NPD6190	Approved
0.7543	Intermediate Similarity	NPD7199	Phase 2
0.7541	Intermediate Similarity	NPD8434	Phase 2
0.7532	Intermediate Similarity	NPD3027	Phase 3
0.7516	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7515	Intermediate Similarity	NPD3750	Approved
0.75	Intermediate Similarity	NPD3787	Discontinued
0.75	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD1613	Approved
0.7485	Intermediate Similarity	NPD1551	Phase 2
0.7473	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7455	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7439	Intermediate Similarity	NPD1471	Phase 3
0.743	Intermediate Similarity	NPD2163	Approved
0.7429	Intermediate Similarity	NPD6234	Discontinued
0.7416	Intermediate Similarity	NPD2403	Approved
0.741	Intermediate Similarity	NPD4628	Phase 3
0.7405	Intermediate Similarity	NPD9494	Approved
0.7375	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7372	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7356	Intermediate Similarity	NPD2296	Approved
0.7317	Intermediate Similarity	NPD2799	Discontinued
0.731	Intermediate Similarity	NPD1653	Approved
0.7308	Intermediate Similarity	NPD5953	Discontinued
0.7305	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7293	Intermediate Similarity	NPD7286	Phase 2
0.7292	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7267	Intermediate Similarity	NPD3226	Approved
0.7241	Intermediate Similarity	NPD37	Approved
0.7239	Intermediate Similarity	NPD1933	Approved
0.7229	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7228	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7225	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7222	Intermediate Similarity	NPD4575	Clinical (unspecified phase)
0.7222	Intermediate Similarity	NPD6233	Phase 2
0.7216	Intermediate Similarity	NPD4966	Approved
0.7216	Intermediate Similarity	NPD4967	Phase 2
0.7216	Intermediate Similarity	NPD4965	Approved
0.7212	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7212	Intermediate Similarity	NPD3748	Approved
0.7195	Intermediate Similarity	NPD6651	Approved
0.7181	Intermediate Similarity	NPD4287	Approved
0.7176	Intermediate Similarity	NPD7390	Discontinued
0.717	Intermediate Similarity	NPD1203	Approved
0.7169	Intermediate Similarity	NPD6099	Approved
0.7169	Intermediate Similarity	NPD6100	Approved
0.7167	Intermediate Similarity	NPD5242	Approved
0.716	Intermediate Similarity	NPD6798	Discontinued
0.716	Intermediate Similarity	NPD2313	Discontinued
0.7143	Intermediate Similarity	NPD6280	Approved
0.7143	Intermediate Similarity	NPD7228	Approved
0.7143	Intermediate Similarity	NPD6279	Approved
0.7134	Intermediate Similarity	NPD6355	Discontinued
0.7126	Intermediate Similarity	NPD2346	Discontinued
0.7122	Intermediate Similarity	NPD7907	Approved
0.7113	Intermediate Similarity	NPD6782	Approved
0.7113	Intermediate Similarity	NPD6781	Approved
0.7113	Intermediate Similarity	NPD6778	Approved
0.7113	Intermediate Similarity	NPD6780	Approved
0.7113	Intermediate Similarity	NPD6776	Approved
0.7113	Intermediate Similarity	NPD6777	Approved
0.7113	Intermediate Similarity	NPD6779	Approved
0.7111	Intermediate Similarity	NPD5710	Approved
0.7111	Intermediate Similarity	NPD5711	Approved
0.7111	Intermediate Similarity	NPD7229	Phase 3
0.7092	Intermediate Similarity	NPD7435	Discontinued
0.7089	Intermediate Similarity	NPD9269	Phase 2
0.7081	Intermediate Similarity	NPD7685	Pre-registration
0.7076	Intermediate Similarity	NPD4357	Discontinued
0.7059	Intermediate Similarity	NPD2354	Approved
0.7049	Intermediate Similarity	NPD7893	Clinical (unspecified phase)
0.7041	Intermediate Similarity	NPD2654	Approved
0.7037	Intermediate Similarity	NPD6832	Phase 2
0.7037	Intermediate Similarity	NPD4908	Phase 1
0.7035	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7035	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.703	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7024	Intermediate Similarity	NPD4665	Approved
0.7024	Intermediate Similarity	NPD4111	Phase 1
0.7017	Intermediate Similarity	NPD6808	Phase 2
0.7005	Intermediate Similarity	NPD8312	Approved
0.7005	Intermediate Similarity	NPD8313	Approved
0.7	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.6989	Remote Similarity	NPD6386	Approved
0.6989	Remote Similarity	NPD6385	Approved
0.6984	Remote Similarity	NPD8150	Discontinued
0.6981	Remote Similarity	NPD9717	Approved
0.6973	Remote Similarity	NPD1729	Discontinued
0.697	Remote Similarity	NPD7870	Phase 2
0.697	Remote Similarity	NPD4060	Phase 1
0.697	Remote Similarity	NPD7871	Phase 2
0.6966	Remote Similarity	NPD5353	Approved
0.6951	Remote Similarity	NPD3764	Approved
0.6951	Remote Similarity	NPD4907	Clinical (unspecified phase)
0.6949	Remote Similarity	NPD6844	Discontinued
0.6923	Remote Similarity	NPD5536	Phase 2
0.6919	Remote Similarity	NPD7698	Approved
0.6919	Remote Similarity	NPD7697	Approved
0.6919	Remote Similarity	NPD7696	Phase 3
0.6918	Remote Similarity	NPD1547	Clinical (unspecified phase)
0.6915	Remote Similarity	NPD8151	Discontinued
0.6914	Remote Similarity	NPD2798	Approved
0.691	Remote Similarity	NPD5760	Phase 2
0.691	Remote Similarity	NPD5761	Phase 2
0.6905	Remote Similarity	NPD7033	Discontinued
0.6904	Remote Similarity	NPD2493	Approved
0.6904	Remote Similarity	NPD2494	Approved
0.6898	Remote Similarity	NPD3658	Clinical (unspecified phase)
0.6897	Remote Similarity	NPD5049	Phase 3
0.6881	Remote Similarity	NPD7875	Clinical (unspecified phase)
0.6881	Remote Similarity	NPD7874	Approved
0.6875	Remote Similarity	NPD1608	Approved
0.6871	Remote Similarity	NPD2861	Phase 2
0.6871	Remote Similarity	NPD3018	Phase 2
0.6866	Remote Similarity	NPD7701	Phase 2
0.6862	Remote Similarity	NPD7549	Discontinued
0.686	Remote Similarity	NPD2899	Discontinued
0.686	Remote Similarity	NPD3887	Approved
0.6856	Remote Similarity	NPD6534	Approved
0.6856	Remote Similarity	NPD6535	Approved
0.6851	Remote Similarity	NPD5537	Clinical (unspecified phase)

Structure

NPC36320 OpenBabel07101718332D 23 25 0 0 0 0 0 0 0 0999 V2000 4.5878 -2.5411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 1.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0878 -3.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 0.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0878 0.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 -1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0878 -1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 0.9230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5491 0.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 -2.5411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 1.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 -2.5411 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 20 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 11 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 13 2 0 0 0 0 9 15 2 0 0 0 0 10 14 2 0 0 0 0 10 18 1 0 0 0 0 11 16 2 0 0 0 0 11 19 1 0 0 0 0 12 17 2 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 13 23 1 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 23 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	24899156
ChEMBL	CHEMBL486291
ZINC

Physicochemical Properties

Molecular Weight:	316.09
ALogP:	-1.2301
MLogP:	2.67
XLogP:	1.526
# Rotatable Bonds:	9
Polar Surface Area:	81.29
# H-Bond Aceptor:	0
# H-Bond Donor:	2
# Rings:	3
# Heavy Atoms:	23

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