NPASS Natural Product

Natural Product: NPC104728

Natural Product ID:	NPC104728
Common Name:	3-(1,3-Benzodioxol-5-Yl)-5,7-Dihydroxychromen-4-One
IUPAC Name:	3-(1,3-benzodioxol-5-yl)-5,7-dihydroxychromen-4-one
Synonyms:
Molecular Formula:	C16H10O6
Standard InCHIKey:	BNFXYMBRFDJYCH-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C16H10O6/c17-9-4-11(18)15-14(5-9)20-6-10(16(15)19)8-1-2-12-13(3-8)22-7-21-12/h1-6,17-18H,7H2
Canonical SMILES:	Oc1cc(O)c2c(c1)occ(c2=O)c1ccc2c(c1)OCO2
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
NPO8707.1	Pueraria montana var. lobata	Varieties	Fabaceae	Eukaryota				TM-MC*

Biological Activity

Activity Type	# Activity
IC50	2

Activity Type	# Activity
Cell Line	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	70000	nM	19932969
NPT134	Cell Line	SK-BR-3	Homo sapiens	IC50	>	100000	nM	19932969

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 NPC104728 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	300
0.1-0.2	1281
0.2-0.3	2429
0.3-0.4	6342
0.4-0.5	6823
0.5-0.6	2439
0.6-0.7	3512
0.7-0.8	4713
0.8-0.85	2123
0.85-0.9	849
0.9-0.95	69
0.95-1	9

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC35544
0.9667	High Similarity	NPC62518
0.9667	High Similarity	NPC215375
0.9603	High Similarity	NPC225624
0.9603	High Similarity	NPC285973
0.96	High Similarity	NPC167595
0.9592	High Similarity	NPC234152
0.9539	High Similarity	NPC260640
0.9539	High Similarity	NPC295009
0.9452	High Similarity	NPC88345
0.9452	High Similarity	NPC12377
0.9412	High Similarity	NPC94155
0.9346	High Similarity	NPC269906
0.9333	High Similarity	NPC148497
0.9333	High Similarity	NPC68882
0.9333	High Similarity	NPC153008
0.9324	High Similarity	NPC139364
0.9324	High Similarity	NPC80710
0.9324	High Similarity	NPC254702
0.9324	High Similarity	NPC203747
0.9324	High Similarity	NPC194653
0.9272	High Similarity	NPC478213
0.9262	High Similarity	NPC264289
0.9262	High Similarity	NPC200060
0.9262	High Similarity	NPC333691
0.9262	High Similarity	NPC142876
0.9262	High Similarity	NPC40290
0.9262	High Similarity	NPC264550
0.9262	High Similarity	NPC139293
0.9262	High Similarity	NPC69430
0.9262	High Similarity	NPC195763
0.9257	High Similarity	NPC188074
0.9257	High Similarity	NPC125449
0.9252	High Similarity	NPC296575
0.9252	High Similarity	NPC224687
0.92	High Similarity	NPC156953
0.9184	High Similarity	NPC38065
0.9184	High Similarity	NPC242893
0.9167	High Similarity	NPC470178
0.9161	High Similarity	NPC470756
0.9161	High Similarity	NPC162668
0.9145	High Similarity	NPC57211
0.9139	High Similarity	NPC288316
0.9139	High Similarity	NPC256406
0.9139	High Similarity	NPC279061
0.9139	High Similarity	NPC262623
0.9116	High Similarity	NPC119663
0.9103	High Similarity	NPC125991
0.9103	High Similarity	NPC469575
0.9085	High Similarity	NPC478238
0.9079	High Similarity	NPC245382
0.9079	High Similarity	NPC100263
0.9079	High Similarity	NPC209487
0.9079	High Similarity	NPC291802
0.9079	High Similarity	NPC131266
0.9079	High Similarity	NPC474993
0.9079	High Similarity	NPC35763
0.9079	High Similarity	NPC121522
0.9079	High Similarity	NPC216769
0.9079	High Similarity	NPC181209
0.9079	High Similarity	NPC100971
0.9079	High Similarity	NPC269451
0.9079	High Similarity	NPC52623
0.9073	High Similarity	NPC239363
0.9062	High Similarity	NPC235575
0.9051	High Similarity	NPC254306
0.9048	High Similarity	NPC185607
0.9038	High Similarity	NPC471290
0.9034	High Similarity	NPC212767
0.9032	High Similarity	NPC113055
0.902	High Similarity	NPC279930
0.902	High Similarity	NPC124714
0.9013	High Similarity	NPC19980
0.9013	High Similarity	NPC45291
0.9007	High Similarity	NPC171916
0.9007	High Similarity	NPC38545
0.9	High Similarity	NPC212748
0.9	High Similarity	NPC12200
0.8994	High Similarity	NPC42892
0.8994	High Similarity	NPC229729
0.8987	High Similarity	NPC470773
0.8987	High Similarity	NPC165720
0.8986	High Similarity	NPC254659
0.8968	High Similarity	NPC474990
0.8968	High Similarity	NPC310206
0.8966	High Similarity	NPC193792
0.8961	High Similarity	NPC284353
0.8961	High Similarity	NPC39184
0.8954	High Similarity	NPC292460
0.8947	High Similarity	NPC10467
0.8947	High Similarity	NPC85131
0.8944	High Similarity	NPC223375
0.8944	High Similarity	NPC475825
0.894	High Similarity	NPC203077
0.894	High Similarity	NPC218490
0.894	High Similarity	NPC166036
0.894	High Similarity	NPC238279
0.894	High Similarity	NPC195202
0.8931	High Similarity	NPC255615
0.8931	High Similarity	NPC67037
0.8926	High Similarity	NPC142165
0.8924	High Similarity	NPC309025
0.8924	High Similarity	NPC110257
0.8924	High Similarity	NPC88043
0.8924	High Similarity	NPC88023
0.8924	High Similarity	NPC168822
0.8924	High Similarity	NPC243930
0.8924	High Similarity	NPC191306
0.8924	High Similarity	NPC470772
0.8924	High Similarity	NPC270335
0.8919	High Similarity	NPC284556
0.8919	High Similarity	NPC301178
0.8917	High Similarity	NPC34376
0.8904	High Similarity	NPC116632
0.8904	High Similarity	NPC294409
0.8904	High Similarity	NPC162680
0.8904	High Similarity	NPC209560
0.8904	High Similarity	NPC7013
0.8904	High Similarity	NPC303644
0.8904	High Similarity	NPC181124
0.8903	High Similarity	NPC155063
0.8897	High Similarity	NPC39426
0.8897	High Similarity	NPC234560
0.8896	High Similarity	NPC280937
0.8896	High Similarity	NPC250557
0.8896	High Similarity	NPC469550
0.8896	High Similarity	NPC244371
0.8889	High Similarity	NPC31363
0.8889	High Similarity	NPC308451
0.8889	High Similarity	NPC471291
0.8882	High Similarity	NPC137062
0.8882	High Similarity	NPC287101
0.8882	High Similarity	NPC105511
0.8882	High Similarity	NPC223579
0.8882	High Similarity	NPC72249
0.8882	High Similarity	NPC231194
0.8882	High Similarity	NPC159103
0.8882	High Similarity	NPC51326
0.8882	High Similarity	NPC105512
0.8882	High Similarity	NPC52005
0.8882	High Similarity	NPC183950
0.8875	High Similarity	NPC76482
0.8875	High Similarity	NPC149244
0.8875	High Similarity	NPC45400
0.8875	High Similarity	NPC48640
0.8874	High Similarity	NPC93034
0.8874	High Similarity	NPC33265
0.8874	High Similarity	NPC168803
0.8874	High Similarity	NPC62536
0.8874	High Similarity	NPC119660
0.8874	High Similarity	NPC95864
0.8868	High Similarity	NPC22832
0.8868	High Similarity	NPC311830
0.8868	High Similarity	NPC34531
0.8867	High Similarity	NPC471590
0.8861	High Similarity	NPC189142
0.8861	High Similarity	NPC300537
0.8861	High Similarity	NPC127782
0.8861	High Similarity	NPC77660
0.8859	High Similarity	NPC476054
0.8859	High Similarity	NPC287722
0.8859	High Similarity	NPC471417
0.8854	High Similarity	NPC328102
0.8851	High Similarity	NPC110419
0.8846	High Similarity	NPC258644
0.8844	High Similarity	NPC55162
0.8844	High Similarity	NPC278323
0.8844	High Similarity	NPC309154
0.8844	High Similarity	NPC12175
0.8844	High Similarity	NPC90665
0.8844	High Similarity	NPC279668
0.8839	High Similarity	NPC134287
0.8839	High Similarity	NPC255807
0.8839	High Similarity	NPC234255
0.8839	High Similarity	NPC18954
0.8839	High Similarity	NPC31018
0.8839	High Similarity	NPC130589
0.8836	High Similarity	NPC235428
0.8836	High Similarity	NPC87545
0.8834	High Similarity	NPC472607
0.8831	High Similarity	NPC39732
0.8831	High Similarity	NPC304954
0.8831	High Similarity	NPC477231
0.8831	High Similarity	NPC472912
0.8831	High Similarity	NPC323626
0.8831	High Similarity	NPC55205
0.8831	High Similarity	NPC302950
0.8831	High Similarity	NPC260979
0.8831	High Similarity	NPC257648
0.8831	High Similarity	NPC324233
0.8831	High Similarity	NPC60972
0.8831	High Similarity	NPC219582
0.8831	High Similarity	NPC236637
0.8827	High Similarity	NPC469506
0.8827	High Similarity	NPC261254
0.8827	High Similarity	NPC205076
0.8827	High Similarity	NPC48773
0.8827	High Similarity	NPC307518
0.8824	High Similarity	NPC166753
0.8824	High Similarity	NPC29231

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC104728 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	314
0.1-0.2	861
0.2-0.3	1590
0.3-0.4	2645
0.4-0.5	1957
0.5-0.6	1167
0.6-0.7	440
0.7-0.8	137
0.8-0.85	37
0.85-0.9	12
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9236	High Similarity	NPD3818	Discontinued
0.8897	High Similarity	NPD1510	Phase 2
0.8831	High Similarity	NPD1934	Approved
0.8782	High Similarity	NPD3882	Suspended
0.875	High Similarity	NPD6980	Clinical (unspecified phase)
0.8726	High Similarity	NPD4381	Clinical (unspecified phase)
0.8704	High Similarity	NPD7054	Approved
0.8675	High Similarity	NPD1511	Approved
0.8654	High Similarity	NPD2801	Approved
0.865	High Similarity	NPD7472	Approved
0.865	High Similarity	NPD7074	Phase 3
0.8562	High Similarity	NPD1512	Approved
0.8535	High Similarity	NPD2393	Clinical (unspecified phase)
0.8494	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.8494	Intermediate Similarity	NPD7808	Phase 3
0.8493	Intermediate Similarity	NPD1240	Approved
0.8485	Intermediate Similarity	NPD6797	Phase 2
0.8481	Intermediate Similarity	NPD3817	Phase 2
0.8467	Intermediate Similarity	NPD1549	Phase 2
0.8462	Intermediate Similarity	NPD4380	Phase 2
0.8434	Intermediate Similarity	NPD7251	Discontinued
0.84	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.84	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.8378	Intermediate Similarity	NPD1607	Approved
0.8312	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.8293	Intermediate Similarity	NPD6166	Phase 2
0.8293	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.8293	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.8282	Intermediate Similarity	NPD6232	Discontinued
0.8272	Intermediate Similarity	NPD5494	Approved
0.8258	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.8243	Intermediate Similarity	NPD943	Approved
0.8242	Intermediate Similarity	NPD7473	Discontinued
0.8235	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.8214	Intermediate Similarity	NPD6559	Discontinued
0.8212	Intermediate Similarity	NPD2796	Approved
0.821	Intermediate Similarity	NPD919	Approved
0.8199	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8148	Intermediate Similarity	NPD7075	Discontinued
0.8144	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.8105	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.8077	Intermediate Similarity	NPD6799	Approved
0.8075	Intermediate Similarity	NPD7819	Suspended
0.8075	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8025	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.8012	Intermediate Similarity	NPD6801	Discontinued
0.8012	Intermediate Similarity	NPD37	Approved
0.8	Intermediate Similarity	NPD1247	Approved
0.8	Intermediate Similarity	NPD7199	Phase 2
0.8	Intermediate Similarity	NPD3750	Approved
0.795	Intermediate Similarity	NPD7411	Suspended
0.7927	Intermediate Similarity	NPD3749	Approved
0.7904	Intermediate Similarity	NPD3926	Phase 2
0.7904	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7888	Intermediate Similarity	NPD6599	Discontinued
0.7879	Intermediate Similarity	NPD6234	Discontinued
0.7866	Intermediate Similarity	NPD4965	Approved
0.7866	Intermediate Similarity	NPD4967	Phase 2
0.7866	Intermediate Similarity	NPD4966	Approved
0.7857	Intermediate Similarity	NPD1551	Phase 2
0.7857	Intermediate Similarity	NPD2935	Discontinued
0.7853	Intermediate Similarity	NPD1465	Phase 2
0.7829	Intermediate Similarity	NPD1933	Approved
0.7824	Intermediate Similarity	NPD5844	Phase 1
0.7812	Intermediate Similarity	NPD5403	Approved
0.7805	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7805	Intermediate Similarity	NPD5402	Approved
0.7799	Intermediate Similarity	NPD2533	Approved
0.7799	Intermediate Similarity	NPD5401	Approved
0.7799	Intermediate Similarity	NPD2534	Approved
0.7799	Intermediate Similarity	NPD2532	Approved
0.7785	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7733	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7718	Intermediate Similarity	NPD2798	Approved
0.7712	Intermediate Similarity	NPD230	Phase 1
0.7707	Intermediate Similarity	NPD1243	Approved
0.7702	Intermediate Similarity	NPD920	Approved
0.7688	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7677	Intermediate Similarity	NPD3748	Approved
0.7654	Intermediate Similarity	NPD1653	Approved
0.7651	Intermediate Similarity	NPD7768	Phase 2
0.7647	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7614	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7607	Intermediate Similarity	NPD7458	Discontinued
0.7597	Intermediate Similarity	NPD447	Suspended
0.7595	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7595	Intermediate Similarity	NPD2800	Approved
0.7586	Intermediate Similarity	NPD7685	Pre-registration
0.7584	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.758	Intermediate Similarity	NPD2344	Approved
0.7574	Intermediate Similarity	NPD6959	Discontinued
0.7566	Intermediate Similarity	NPD3027	Phase 3
0.7564	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7564	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7558	Intermediate Similarity	NPD7228	Approved
0.7558	Intermediate Similarity	NPD3751	Discontinued
0.755	Intermediate Similarity	NPD9494	Approved
0.7532	Intermediate Similarity	NPD1613	Approved
0.7532	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7516	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7443	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7438	Intermediate Similarity	NPD4628	Phase 3
0.7436	Intermediate Similarity	NPD6651	Approved
0.7434	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7417	Intermediate Similarity	NPD1203	Approved
0.7403	Intermediate Similarity	NPD2313	Discontinued
0.74	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7391	Intermediate Similarity	NPD2309	Approved
0.733	Intermediate Similarity	NPD5953	Discontinued
0.7326	Intermediate Similarity	NPD3787	Discontinued
0.7312	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7303	Intermediate Similarity	NPD8313	Approved
0.7303	Intermediate Similarity	NPD8312	Approved
0.729	Intermediate Similarity	NPD3764	Approved
0.7289	Intermediate Similarity	NPD3226	Approved
0.7284	Intermediate Similarity	NPD6190	Approved
0.7283	Intermediate Similarity	NPD5242	Approved
0.7267	Intermediate Similarity	NPD2654	Approved
0.7267	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7246	Intermediate Similarity	NPD7028	Phase 2
0.7233	Intermediate Similarity	NPD7033	Discontinued
0.7233	Intermediate Similarity	NPD2799	Discontinued
0.723	Intermediate Similarity	NPD1548	Phase 1
0.7225	Intermediate Similarity	NPD5710	Approved
0.7225	Intermediate Similarity	NPD5711	Approved
0.7219	Intermediate Similarity	NPD6777	Approved
0.7219	Intermediate Similarity	NPD6780	Approved
0.7219	Intermediate Similarity	NPD6776	Approved
0.7219	Intermediate Similarity	NPD6779	Approved
0.7219	Intermediate Similarity	NPD6778	Approved
0.7219	Intermediate Similarity	NPD9269	Phase 2
0.7219	Intermediate Similarity	NPD6782	Approved
0.7219	Intermediate Similarity	NPD6781	Approved
0.7216	Intermediate Similarity	NPD7286	Phase 2
0.7195	Intermediate Similarity	NPD4357	Discontinued
0.7195	Intermediate Similarity	NPD7390	Discontinued
0.7191	Intermediate Similarity	NPD7240	Approved
0.719	Intermediate Similarity	NPD1470	Approved
0.7188	Intermediate Similarity	NPD6099	Approved
0.7188	Intermediate Similarity	NPD6100	Approved
0.7188	Intermediate Similarity	NPD8151	Discontinued
0.7181	Intermediate Similarity	NPD9268	Approved
0.7173	Intermediate Similarity	NPD7584	Approved
0.7167	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.7162	Intermediate Similarity	NPD5536	Phase 2
0.7161	Intermediate Similarity	NPD6832	Phase 2
0.7152	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7152	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7152	Intermediate Similarity	NPD1610	Phase 2
0.7152	Intermediate Similarity	NPD1201	Approved
0.7143	Intermediate Similarity	NPD5005	Approved
0.7143	Intermediate Similarity	NPD5006	Approved
0.7143	Intermediate Similarity	NPD7266	Discontinued
0.7143	Intermediate Similarity	NPD2346	Discontinued
0.7125	Intermediate Similarity	NPD4308	Phase 3
0.7117	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7114	Intermediate Similarity	NPD9545	Approved
0.7105	Intermediate Similarity	NPD7696	Phase 3
0.7105	Intermediate Similarity	NPD7698	Approved
0.7105	Intermediate Similarity	NPD7697	Approved
0.7105	Intermediate Similarity	NPD7435	Discontinued
0.7105	Intermediate Similarity	NPD9717	Approved
0.7101	Intermediate Similarity	NPD6386	Approved
0.7101	Intermediate Similarity	NPD6385	Approved
0.7097	Intermediate Similarity	NPD3018	Phase 2
0.7095	Intermediate Similarity	NPD9493	Approved
0.7081	Intermediate Similarity	NPD5405	Approved
0.7081	Intermediate Similarity	NPD5404	Approved
0.7081	Intermediate Similarity	NPD5408	Approved
0.7081	Intermediate Similarity	NPD5406	Approved
0.7076	Intermediate Similarity	NPD4288	Approved
0.7076	Intermediate Similarity	NPD5353	Approved
0.707	Intermediate Similarity	NPD3268	Approved
0.7068	Intermediate Similarity	NPD7871	Phase 2
0.7068	Intermediate Similarity	NPD7870	Phase 2
0.7059	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7051	Intermediate Similarity	NPD4908	Phase 1
0.7039	Intermediate Similarity	NPD3705	Approved
0.7039	Intermediate Similarity	NPD422	Phase 1
0.7035	Intermediate Similarity	NPD5019	Clinical (unspecified phase)
0.7021	Intermediate Similarity	NPD4420	Approved
0.7013	Intermediate Similarity	NPD3225	Approved
0.7011	Intermediate Similarity	NPD4287	Approved
0.7005	Intermediate Similarity	NPD4362	Clinical (unspecified phase)
0.7005	Intermediate Similarity	NPD4361	Phase 2
0.6995	Remote Similarity	NPD8434	Phase 2
0.6993	Remote Similarity	NPD1608	Approved
0.6993	Remote Similarity	NPD3972	Approved
0.6968	Remote Similarity	NPD1164	Approved
0.6968	Remote Similarity	NPD2797	Approved
0.6963	Remote Similarity	NPD6823	Phase 2
0.6962	Remote Similarity	NPD4907	Clinical (unspecified phase)
0.6962	Remote Similarity	NPD411	Approved
0.6959	Remote Similarity	NPD7701	Phase 2
0.6954	Remote Similarity	NPD1357	Approved
0.6952	Remote Similarity	NPD6534	Approved
0.6952	Remote Similarity	NPD6535	Approved
0.6948	Remote Similarity	NPD2983	Phase 2

Structure

CID104728 OpenBabel06191715452D 22 25 0 0 0 0 0 0 0 0999 V2000 -1.7321 1.0000 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 -2.5981 -0.5000 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 1.7321 -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 -5.0029 0.5000 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 -0.8660 -0.5000 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 -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 0.8660 -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 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 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 1.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4152 1.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4152 -0.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 8 1 0 0 0 0 2 12 1 0 0 0 0 3 8 2 0 0 0 0 3 13 1 0 0 0 0 4 9 2 0 0 0 0 4 11 1 0 0 0 0 5 9 1 0 0 0 0 5 14 2 0 0 0 0 6 10 2 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 10 1 0 0 0 0 9 17 1 0 0 0 0 10 16 1 0 0 0 0 11 15 2 0 0 0 0 11 18 1 0 0 0 0 12 13 2 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 15 16 1 0 0 0 0 16 19 2 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	15301053
ChEMBL	CHEMBL591023
ZINC

Physicochemical Properties

Molecular Weight:	298.05
ALogP:	-1.89
MLogP:	2.56
XLogP:	1.514
# Rotatable Bonds:	3
Polar Surface Area:	85.22
# H-Bond Aceptor:	1
# H-Bond Donor:	2
# Rings:	4
# Heavy Atoms:	22

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