NPASS Natural Product

Natural Product: NPC473655

Natural Product ID:	NPC473655
Common Name:	2-Benzyl-5,7-Dimethoxychromone
IUPAC Name:	2-benzyl-5,7-dimethoxychromen-4-one
Synonyms:
Molecular Formula:	C18H16O4
Standard InCHIKey:	NIZKWTZIDYBYTA-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C18H16O4/c1-20-13-10-16(21-2)18-15(19)9-14(22-17(18)11-13)8-12-6-4-3-5-7-12/h3-7,9-11H,8H2,1-2H3
Canonical SMILES:	COc1cc(OC)c2c(c1)oc(cc2=O)Cc1ccccc1
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
NPO11277	Baeckea frutescens	Species	Myrtaceae	Eukaryota				PMID[12932146]

Biological Activity

Activity Type	# Activity
Others	1

Activity Type	# Activity
Organism	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT176	Organism	Artemia salina	Artemia salina	LC50	=	247.3	ug/ml	11374943

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 NPC473655 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	283
0.1-0.2	1266
0.2-0.3	2760
0.3-0.4	7419
0.4-0.5	5592
0.5-0.6	2747
0.6-0.7	4858
0.7-0.8	3424
0.8-0.85	1441
0.85-0.9	752
0.9-0.95	320
0.95-1	27

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC101294
0.9921	High Similarity	NPC278556
0.9764	High Similarity	NPC284424
0.9692	High Similarity	NPC161196
0.9692	High Similarity	NPC72452
0.9692	High Similarity	NPC61546
0.9692	High Similarity	NPC254741
0.969	High Similarity	NPC125269
0.9615	High Similarity	NPC99854
0.9612	High Similarity	NPC292998
0.9603	High Similarity	NPC473907
0.9545	High Similarity	NPC17848
0.9545	High Similarity	NPC276905
0.9542	High Similarity	NPC231772
0.9542	High Similarity	NPC47815
0.9542	High Similarity	NPC473887
0.9542	High Similarity	NPC194281
0.9542	High Similarity	NPC29353
0.9542	High Similarity	NPC124784
0.9542	High Similarity	NPC234133
0.9542	High Similarity	NPC13408
0.9542	High Similarity	NPC127447
0.9528	High Similarity	NPC211120
0.9528	High Similarity	NPC473894
0.9524	High Similarity	NPC41721
0.9524	High Similarity	NPC475496
0.9524	High Similarity	NPC49852
0.947	High Similarity	NPC266597
0.947	High Similarity	NPC259685
0.947	High Similarity	NPC250266
0.9466	High Similarity	NPC46869
0.9462	High Similarity	NPC223354
0.9403	High Similarity	NPC241100
0.9403	High Similarity	NPC150522
0.9403	High Similarity	NPC159275
0.9385	High Similarity	NPC182428
0.9333	High Similarity	NPC103362
0.9333	High Similarity	NPC262094
0.9333	High Similarity	NPC110969
0.9333	High Similarity	NPC90582
0.9333	High Similarity	NPC282300
0.9328	High Similarity	NPC241838
0.9328	High Similarity	NPC78913
0.9328	High Similarity	NPC217186
0.9328	High Similarity	NPC220062
0.9328	High Similarity	NPC152042
0.9328	High Similarity	NPC143799
0.9328	High Similarity	NPC96565
0.9328	High Similarity	NPC301217
0.9328	High Similarity	NPC216978
0.9328	High Similarity	NPC303633
0.9328	High Similarity	NPC53181
0.9328	High Similarity	NPC11566
0.9328	High Similarity	NPC55018
0.9328	High Similarity	NPC18260
0.9328	High Similarity	NPC136095
0.9323	High Similarity	NPC188879
0.9323	High Similarity	NPC103001
0.9323	High Similarity	NPC157855
0.9313	High Similarity	NPC78540
0.9313	High Similarity	NPC50898
0.9313	High Similarity	NPC213216
0.9313	High Similarity	NPC274121
0.9297	High Similarity	NPC475017
0.9265	High Similarity	NPC226636
0.9265	High Similarity	NPC11561
0.9265	High Similarity	NPC9966
0.9265	High Similarity	NPC70853
0.9259	High Similarity	NPC184536
0.9259	High Similarity	NPC474037
0.9259	High Similarity	NPC129853
0.9259	High Similarity	NPC188243
0.9259	High Similarity	NPC59951
0.9259	High Similarity	NPC6407
0.9259	High Similarity	NPC103342
0.9259	High Similarity	NPC103904
0.9259	High Similarity	NPC472409
0.9259	High Similarity	NPC146679
0.9259	High Similarity	NPC270883
0.9259	High Similarity	NPC269652
0.9259	High Similarity	NPC76445
0.9259	High Similarity	NPC284550
0.9259	High Similarity	NPC171094
0.9259	High Similarity	NPC230285
0.9259	High Similarity	NPC281207
0.9259	High Similarity	NPC172986
0.9259	High Similarity	NPC261227
0.9259	High Similarity	NPC110228
0.9254	High Similarity	NPC201395
0.9254	High Similarity	NPC124269
0.9254	High Similarity	NPC280284
0.9254	High Similarity	NPC188947
0.9254	High Similarity	NPC99333
0.9248	High Similarity	NPC240593
0.9242	High Similarity	NPC172262
0.9242	High Similarity	NPC66705
0.9237	High Similarity	NPC229646
0.9237	High Similarity	NPC10971
0.9213	High Similarity	NPC2771
0.9213	High Similarity	NPC65041
0.9197	High Similarity	NPC113089
0.9197	High Similarity	NPC59522
0.9191	High Similarity	NPC156590
0.9191	High Similarity	NPC64908
0.9191	High Similarity	NPC118840
0.9191	High Similarity	NPC136840
0.9191	High Similarity	NPC147688
0.9191	High Similarity	NPC52576
0.9191	High Similarity	NPC22467
0.9191	High Similarity	NPC205006
0.9191	High Similarity	NPC29536
0.9185	High Similarity	NPC225153
0.9185	High Similarity	NPC20709
0.9185	High Similarity	NPC329203
0.9185	High Similarity	NPC140890
0.9185	High Similarity	NPC274784
0.9185	High Similarity	NPC310135
0.9185	High Similarity	NPC265871
0.9185	High Similarity	NPC222342
0.9185	High Similarity	NPC150648
0.9185	High Similarity	NPC473209
0.9179	High Similarity	NPC275055
0.9179	High Similarity	NPC290291
0.9179	High Similarity	NPC253616
0.9179	High Similarity	NPC228661
0.9167	High Similarity	NPC56031
0.9167	High Similarity	NPC139813
0.9167	High Similarity	NPC175098
0.9167	High Similarity	NPC312318
0.9167	High Similarity	NPC18877
0.9167	High Similarity	NPC204960
0.9167	High Similarity	NPC20560
0.9167	High Similarity	NPC337373
0.9167	High Similarity	NPC57601
0.9167	High Similarity	NPC294593
0.9167	High Similarity	NPC144051
0.9167	High Similarity	NPC28753
0.9167	High Similarity	NPC263670
0.9167	High Similarity	NPC188646
0.9167	High Similarity	NPC472365
0.9167	High Similarity	NPC242294
0.9167	High Similarity	NPC82225
0.9167	High Similarity	NPC159623
0.9167	High Similarity	NPC192304
0.916	High Similarity	NPC31872
0.916	High Similarity	NPC475589
0.916	High Similarity	NPC113006
0.916	High Similarity	NPC473584
0.9154	High Similarity	NPC228184
0.913	High Similarity	NPC234629
0.913	High Similarity	NPC471590
0.913	High Similarity	NPC319752
0.913	High Similarity	NPC216538
0.913	High Similarity	NPC179970
0.913	High Similarity	NPC311741
0.913	High Similarity	NPC136278
0.913	High Similarity	NPC273538
0.9124	High Similarity	NPC324134
0.9124	High Similarity	NPC1089
0.9124	High Similarity	NPC40833
0.9124	High Similarity	NPC217083
0.9124	High Similarity	NPC10937
0.9124	High Similarity	NPC328164
0.9124	High Similarity	NPC220998
0.9124	High Similarity	NPC228504
0.9124	High Similarity	NPC299080
0.9124	High Similarity	NPC32739
0.9124	High Similarity	NPC147145
0.9124	High Similarity	NPC265040
0.9124	High Similarity	NPC177354
0.9124	High Similarity	NPC227579
0.9124	High Similarity	NPC296917
0.9124	High Similarity	NPC324436
0.9124	High Similarity	NPC223500
0.9124	High Similarity	NPC66515
0.9124	High Similarity	NPC78803
0.9124	High Similarity	NPC37496
0.9124	High Similarity	NPC182852
0.9124	High Similarity	NPC161506
0.9124	High Similarity	NPC107572
0.9124	High Similarity	NPC59739
0.9124	High Similarity	NPC214236
0.9124	High Similarity	NPC78
0.9124	High Similarity	NPC166482
0.9124	High Similarity	NPC62840
0.9124	High Similarity	NPC76338
0.9124	High Similarity	NPC306829
0.9124	High Similarity	NPC293852
0.9124	High Similarity	NPC166934
0.9124	High Similarity	NPC125855
0.9124	High Similarity	NPC64915
0.9124	High Similarity	NPC167624
0.9124	High Similarity	NPC76372
0.9124	High Similarity	NPC200694
0.9124	High Similarity	NPC194432
0.9124	High Similarity	NPC148757
0.9118	High Similarity	NPC475680
0.9118	High Similarity	NPC69769
0.9118	High Similarity	NPC235239
0.9118	High Similarity	NPC305355

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC473655 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	298
0.1-0.2	966
0.2-0.3	1309
0.3-0.4	2525
0.4-0.5	2073
0.5-0.6	1283
0.6-0.7	507
0.7-0.8	149
0.8-0.85	28
0.85-0.9	19
0.9-0.95	3
0.95-1	1

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9542	High Similarity	NPD2796	Approved
0.913	High Similarity	NPD4378	Clinical (unspecified phase)
0.9037	High Similarity	NPD1550	Clinical (unspecified phase)
0.9037	High Similarity	NPD1552	Clinical (unspecified phase)
0.8971	High Similarity	NPD1549	Phase 2
0.8921	High Similarity	NPD6799	Approved
0.8889	High Similarity	NPD1510	Phase 2
0.8872	High Similarity	NPD1240	Approved
0.8857	High Similarity	NPD7410	Clinical (unspecified phase)
0.8741	High Similarity	NPD1607	Approved
0.8652	High Similarity	NPD1511	Approved
0.863	High Similarity	NPD2801	Approved
0.8621	High Similarity	NPD7411	Suspended
0.8613	High Similarity	NPD3748	Approved
0.8582	High Similarity	NPD6859	Clinical (unspecified phase)
0.8571	High Similarity	NPD3817	Phase 2
0.8562	High Similarity	NPD6801	Discontinued
0.8552	High Similarity	NPD6599	Discontinued
0.8531	High Similarity	NPD1512	Approved
0.8503	High Similarity	NPD7096	Clinical (unspecified phase)
0.8503	High Similarity	NPD2393	Clinical (unspecified phase)
0.8503	High Similarity	NPD7819	Suspended
0.85	High Similarity	NPD1243	Approved
0.8446	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.8435	Intermediate Similarity	NPD1934	Approved
0.8433	Intermediate Similarity	NPD6832	Phase 2
0.8425	Intermediate Similarity	NPD4380	Phase 2
0.8345	Intermediate Similarity	NPD920	Approved
0.8345	Intermediate Similarity	NPD5403	Approved
0.8333	Intermediate Similarity	NPD5401	Approved
0.8333	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.8333	Intermediate Similarity	NPD7075	Discontinued
0.8322	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.8321	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.831	Intermediate Similarity	NPD3750	Approved
0.8298	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.8267	Intermediate Similarity	NPD3882	Suspended
0.8239	Intermediate Similarity	NPD2654	Approved
0.8239	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.8224	Intermediate Similarity	NPD5494	Approved
0.8207	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.8156	Intermediate Similarity	NPD1551	Phase 2
0.8074	Intermediate Similarity	NPD3266	Approved
0.8074	Intermediate Similarity	NPD3267	Approved
0.8026	Intermediate Similarity	NPD7768	Phase 2
0.8015	Intermediate Similarity	NPD2798	Approved
0.8013	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.8013	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.8013	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.8013	Intermediate Similarity	NPD6166	Phase 2
0.8	Intermediate Similarity	NPD1933	Approved
0.7986	Intermediate Similarity	NPD2800	Approved
0.7985	Intermediate Similarity	NPD3972	Approved
0.7975	Intermediate Similarity	NPD7054	Approved
0.7975	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7974	Intermediate Similarity	NPD3749	Approved
0.7961	Intermediate Similarity	NPD5402	Approved
0.7958	Intermediate Similarity	NPD2799	Discontinued
0.7949	Intermediate Similarity	NPD3926	Phase 2
0.7943	Intermediate Similarity	NPD6651	Approved
0.7941	Intermediate Similarity	NPD1203	Approved
0.7935	Intermediate Similarity	NPD6959	Discontinued
0.7931	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7925	Intermediate Similarity	NPD7472	Approved
0.7922	Intermediate Similarity	NPD919	Approved
0.7914	Intermediate Similarity	NPD1296	Phase 2
0.7914	Intermediate Similarity	NPD3268	Approved
0.7914	Intermediate Similarity	NPD2313	Discontinued
0.7911	Intermediate Similarity	NPD3818	Discontinued
0.7907	Intermediate Similarity	NPD1241	Discontinued
0.7879	Intermediate Similarity	NPD1548	Phase 1
0.7875	Intermediate Similarity	NPD6797	Phase 2
0.7872	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7852	Intermediate Similarity	NPD9717	Approved
0.7852	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7847	Intermediate Similarity	NPD2344	Approved
0.7832	Intermediate Similarity	NPD7033	Discontinued
0.7826	Intermediate Similarity	NPD7251	Discontinued
0.7821	Intermediate Similarity	NPD1247	Approved
0.7812	Intermediate Similarity	NPD7074	Phase 3
0.781	Intermediate Similarity	NPD2797	Approved
0.7801	Intermediate Similarity	NPD4307	Phase 2
0.7778	Intermediate Similarity	NPD422	Phase 1
0.7778	Intermediate Similarity	NPD7808	Phase 3
0.7778	Intermediate Similarity	NPD2935	Discontinued
0.7778	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7754	Intermediate Similarity	NPD1019	Discontinued
0.7737	Intermediate Similarity	NPD3225	Approved
0.7687	Intermediate Similarity	NPD4628	Phase 3
0.7677	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7673	Intermediate Similarity	NPD7784	Clinical (unspecified phase)
0.7669	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7658	Intermediate Similarity	NPD6232	Discontinued
0.7655	Intermediate Similarity	NPD6100	Approved
0.7655	Intermediate Similarity	NPD6099	Approved
0.7654	Intermediate Similarity	NPD5953	Discontinued
0.7643	Intermediate Similarity	NPD4908	Phase 1
0.7643	Intermediate Similarity	NPD1008	Clinical (unspecified phase)
0.764	Intermediate Similarity	NPD7286	Phase 2
0.7635	Intermediate Similarity	NPD2309	Approved
0.763	Intermediate Similarity	NPD17	Approved
0.7625	Intermediate Similarity	NPD7473	Discontinued
0.76	Intermediate Similarity	NPD2532	Approved
0.76	Intermediate Similarity	NPD2534	Approved
0.76	Intermediate Similarity	NPD2533	Approved
0.7586	Intermediate Similarity	NPD4308	Phase 3
0.7552	Intermediate Similarity	NPD3142	Approved
0.7552	Intermediate Similarity	NPD943	Approved
0.7552	Intermediate Similarity	NPD3140	Approved
0.7535	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7532	Intermediate Similarity	NPD5890	Approved
0.7532	Intermediate Similarity	NPD5889	Approved
0.7518	Intermediate Similarity	NPD1610	Phase 2
0.7516	Intermediate Similarity	NPD3226	Approved
0.75	Intermediate Similarity	NPD6559	Discontinued
0.75	Intermediate Similarity	NPD4288	Approved
0.7483	Intermediate Similarity	NPD1471	Phase 3
0.7483	Intermediate Similarity	NPD2346	Discontinued
0.7482	Intermediate Similarity	NPD1876	Approved
0.7468	Intermediate Similarity	NPD6585	Discontinued
0.7466	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7464	Intermediate Similarity	NPD1608	Approved
0.7453	Intermediate Similarity	NPD2403	Approved
0.7424	Intermediate Similarity	NPD5535	Approved
0.7423	Intermediate Similarity	NPD5844	Phase 1
0.7413	Intermediate Similarity	NPD6798	Discontinued
0.74	Intermediate Similarity	NPD3887	Approved
0.7379	Intermediate Similarity	NPD5124	Phase 1
0.7379	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7372	Intermediate Similarity	NPD6280	Approved
0.7372	Intermediate Similarity	NPD6279	Approved
0.7365	Intermediate Similarity	NPD2355	Clinical (unspecified phase)
0.7365	Intermediate Similarity	NPD2353	Approved
0.7353	Intermediate Similarity	NPD9545	Approved
0.7333	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD9493	Approved
0.7326	Intermediate Similarity	NPD4363	Phase 3
0.7326	Intermediate Similarity	NPD4360	Phase 2
0.7308	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7303	Intermediate Similarity	NPD7390	Discontinued
0.7292	Intermediate Similarity	NPD411	Approved
0.7289	Intermediate Similarity	NPD6104	Discontinued
0.7283	Intermediate Similarity	NPD4362	Clinical (unspecified phase)
0.7283	Intermediate Similarity	NPD4361	Phase 2
0.7267	Intermediate Similarity	NPD1652	Phase 2
0.7261	Intermediate Similarity	NPD6844	Discontinued
0.726	Intermediate Similarity	NPD447	Suspended
0.7256	Intermediate Similarity	NPD7893	Clinical (unspecified phase)
0.7255	Intermediate Similarity	NPD4661	Approved
0.7255	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7255	Intermediate Similarity	NPD4662	Approved
0.7241	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7241	Intermediate Similarity	NPD6233	Phase 2
0.7229	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7226	Intermediate Similarity	NPD1894	Discontinued
0.7222	Intermediate Similarity	NPD6808	Phase 2
0.7215	Intermediate Similarity	NPD1465	Phase 2
0.719	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7188	Intermediate Similarity	NPD6971	Discontinued
0.7174	Intermediate Similarity	NPD1651	Approved
0.7171	Intermediate Similarity	NPD3295	Clinical (unspecified phase)
0.7171	Intermediate Similarity	NPD2354	Approved
0.7169	Intermediate Similarity	NPD1729	Discontinued
0.716	Intermediate Similarity	NPD7199	Phase 2
0.7153	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7153	Intermediate Similarity	NPD5536	Phase 2
0.7143	Intermediate Similarity	NPD6355	Discontinued
0.7143	Intermediate Similarity	NPD230	Phase 1
0.7125	Intermediate Similarity	NPD5019	Clinical (unspecified phase)
0.7117	Intermediate Similarity	NPD3787	Discontinued
0.7117	Intermediate Similarity	NPD7229	Phase 3
0.7103	Intermediate Similarity	NPD4625	Phase 3
0.7092	Intermediate Similarity	NPD1481	Phase 2
0.7083	Intermediate Similarity	NPD3018	Phase 2
0.7083	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7075	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7075	Intermediate Similarity	NPD1613	Approved
0.7073	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7073	Intermediate Similarity	NPD5242	Approved
0.707	Intermediate Similarity	NPD8158	Clinical (unspecified phase)
0.707	Intermediate Similarity	NPD7458	Discontinued
0.7063	Intermediate Similarity	NPD2296	Approved
0.7055	Intermediate Similarity	NPD3764	Approved
0.7051	Intermediate Similarity	NPD5586	Clinical (unspecified phase)
0.7048	Intermediate Similarity	NPD3751	Discontinued
0.7042	Intermediate Similarity	NPD4749	Approved
0.7027	Intermediate Similarity	NPD4340	Discontinued
0.7027	Intermediate Similarity	NPD4618	Approved
0.7027	Intermediate Similarity	NPD4622	Approved
0.7023	Intermediate Similarity	NPD9697	Approved
0.7021	Intermediate Similarity	NPD1535	Discovery
0.7021	Intermediate Similarity	NPD1201	Approved
0.702	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7013	Intermediate Similarity	NPD7440	Discontinued
0.7012	Intermediate Similarity	NPD5710	Approved
0.7012	Intermediate Similarity	NPD5711	Approved
0.7007	Intermediate Similarity	NPD4062	Phase 3
0.7	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD1778	Approved
0.7	Intermediate Similarity	NPD9261	Approved

Structure

NPC473655 OpenBabel07101718182D 22 24 0 0 0 0 0 0 0 0999 V2000 -3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -3.5000 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 3.4641 -2.0000 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 2.5981 -1.5000 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 0.8660 -1.5000 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 -1.7321 -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 -2.5981 -0.5000 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 -2.0000 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 -0.5000 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 0.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 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 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 12 2 0 0 0 0 7 12 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 13 2 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 11 17 2 0 0 0 0 13 20 1 0 0 0 0 14 22 1 0 0 0 0 15 18 1 0 0 0 0 15 19 2 0 0 0 0 16 18 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	10902532
ChEMBL	CHEMBL448214
ZINC

Physicochemical Properties

Molecular Weight:	296.10
ALogP:	-0.286
MLogP:	3
XLogP:	4.615
# Rotatable Bonds:	6
Polar Surface Area:	44.76
# H-Bond Aceptor:	1
# H-Bond Donor:	0
# Rings:	3
# Heavy Atoms:	22

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