NPASS Natural Product

Natural Product: NPC256262

Natural Product ID:	NPC256262
Common Name:	n.a.
IUPAC Name:
Synonyms:	(-)-Myricanol
Molecular Formula:	C21H26O5
Standard InCHIKey:	SBGBAZQAEOWGFT-OAHLLOKOSA-N
Standard InCHI:	InChI=1S/C21H26O5/c1-25-20-17-12-14(19(24)21(20)26-2)5-3-4-6-15(22)9-7-13-8-10-18(23)16(17)11-13/h8,10-12,15,22-24H,3-7,9H2,1-2H3/t15-/m1/s1
Canonical SMILES:	COc1c2cc(c(c1OC)O)CCCC[C@H](CCc1cc2c(O)cc1)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
NPO31026	Myrica rubra	Species	Myricaceae	Eukaryota	barks			PMID[23066712]

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	>	100	ug/ml	12502321

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 NPC256262 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	287
0.1-0.2	1140
0.2-0.3	2540
0.3-0.4	6716
0.4-0.5	6608
0.5-0.6	2415
0.6-0.7	4088
0.7-0.8	5395
0.8-0.85	872
0.85-0.9	499
0.9-0.95	323
0.95-1	6

Similarity Score	Similarity Level	Natural Product ID
0.9609	High Similarity	NPC143483
0.9549	High Similarity	NPC266650
0.9535	High Similarity	NPC474017
0.9531	High Similarity	NPC170844
0.9531	High Similarity	NPC476968
0.9531	High Similarity	NPC212015
0.9478	High Similarity	NPC263261
0.9478	High Similarity	NPC87725
0.9453	High Similarity	NPC98631
0.9453	High Similarity	NPC154866
0.9453	High Similarity	NPC206615
0.9453	High Similarity	NPC186843
0.9453	High Similarity	NPC470213
0.9453	High Similarity	NPC28765
0.9453	High Similarity	NPC472968
0.9407	High Similarity	NPC41782
0.9398	High Similarity	NPC156948
0.9398	High Similarity	NPC301765
0.9398	High Similarity	NPC86605
0.9398	High Similarity	NPC46277
0.9398	High Similarity	NPC3072
0.9389	High Similarity	NPC475840
0.9375	High Similarity	NPC124452
0.9375	High Similarity	NPC82679
0.9375	High Similarity	NPC21563
0.9375	High Similarity	NPC236791
0.9375	High Similarity	NPC282000
0.9375	High Similarity	NPC242032
0.9375	High Similarity	NPC324112
0.9375	High Similarity	NPC159968
0.9375	High Similarity	NPC74817
0.9375	High Similarity	NPC169474
0.9375	High Similarity	NPC266555
0.9375	High Similarity	NPC293054
0.9375	High Similarity	NPC252131
0.9375	High Similarity	NPC246620
0.9328	High Similarity	NPC260741
0.9328	High Similarity	NPC184613
0.9328	High Similarity	NPC70682
0.9323	High Similarity	NPC472334
0.9323	High Similarity	NPC472336
0.9323	High Similarity	NPC143139
0.9323	High Similarity	NPC133025
0.9323	High Similarity	NPC202846
0.9323	High Similarity	NPC306441
0.9323	High Similarity	NPC16435
0.9323	High Similarity	NPC470802
0.9318	High Similarity	NPC287745
0.9313	High Similarity	NPC201587
0.9313	High Similarity	NPC253105
0.9313	High Similarity	NPC6451
0.9308	High Similarity	NPC234488
0.9308	High Similarity	NPC126836
0.9308	High Similarity	NPC299221
0.9308	High Similarity	NPC311680
0.9308	High Similarity	NPC51840
0.9297	High Similarity	NPC223136
0.9297	High Similarity	NPC44748
0.9297	High Similarity	NPC18924
0.9297	High Similarity	NPC28730
0.9297	High Similarity	NPC103823
0.9297	High Similarity	NPC214406
0.9297	High Similarity	NPC78974
0.9297	High Similarity	NPC223953
0.9275	High Similarity	NPC474799
0.9259	High Similarity	NPC12668
0.9259	High Similarity	NPC73505
0.9259	High Similarity	NPC34431
0.9259	High Similarity	NPC308768
0.9259	High Similarity	NPC295719
0.9259	High Similarity	NPC165026
0.9254	High Similarity	NPC242715
0.9254	High Similarity	NPC56329
0.9254	High Similarity	NPC477938
0.9248	High Similarity	NPC470356
0.9248	High Similarity	NPC241241
0.9248	High Similarity	NPC112939
0.9248	High Similarity	NPC10314
0.9248	High Similarity	NPC294884
0.9248	High Similarity	NPC260898
0.9248	High Similarity	NPC473413
0.9248	High Similarity	NPC47398
0.9248	High Similarity	NPC61946
0.9248	High Similarity	NPC234333
0.9248	High Similarity	NPC158142
0.9248	High Similarity	NPC472337
0.9248	High Similarity	NPC112246
0.9248	High Similarity	NPC108198
0.9248	High Similarity	NPC474206
0.9248	High Similarity	NPC69029
0.9248	High Similarity	NPC94750
0.9248	High Similarity	NPC200557
0.9248	High Similarity	NPC121812
0.9242	High Similarity	NPC32778
0.9242	High Similarity	NPC170185
0.9242	High Similarity	NPC158331
0.9237	High Similarity	NPC15543
0.9237	High Similarity	NPC45715
0.9237	High Similarity	NPC474356
0.9237	High Similarity	NPC232275
0.9237	High Similarity	NPC470095
0.9237	High Similarity	NPC472597
0.9237	High Similarity	NPC12275
0.9237	High Similarity	NPC470096
0.9231	High Similarity	NPC58164
0.9231	High Similarity	NPC10225
0.9231	High Similarity	NPC469963
0.9231	High Similarity	NPC469951
0.9225	High Similarity	NPC165045
0.9225	High Similarity	NPC127587
0.9225	High Similarity	NPC118533
0.9219	High Similarity	NPC299584
0.9219	High Similarity	NPC298757
0.9219	High Similarity	NPC57490
0.9219	High Similarity	NPC251855
0.9219	High Similarity	NPC116907
0.9219	High Similarity	NPC221077
0.9219	High Similarity	NPC265483
0.9219	High Similarity	NPC472093
0.9219	High Similarity	NPC117214
0.9219	High Similarity	NPC60885
0.9219	High Similarity	NPC82483
0.9219	High Similarity	NPC475169
0.9219	High Similarity	NPC208950
0.9219	High Similarity	NPC234400
0.9219	High Similarity	NPC193544
0.9219	High Similarity	NPC233410
0.9219	High Similarity	NPC105925
0.9219	High Similarity	NPC203133
0.9219	High Similarity	NPC17943
0.9191	High Similarity	NPC35216
0.9191	High Similarity	NPC471389
0.9191	High Similarity	NPC19158
0.9185	High Similarity	NPC243759
0.9185	High Similarity	NPC132804
0.9185	High Similarity	NPC114171
0.9185	High Similarity	NPC105847
0.9185	High Similarity	NPC79622
0.9185	High Similarity	NPC230124
0.9185	High Similarity	NPC32630
0.9185	High Similarity	NPC220344
0.9185	High Similarity	NPC243996
0.9185	High Similarity	NPC22517
0.9185	High Similarity	NPC471183
0.9185	High Similarity	NPC218131
0.9185	High Similarity	NPC29868
0.9185	High Similarity	NPC212942
0.9185	High Similarity	NPC275061
0.9185	High Similarity	NPC6300
0.9179	High Similarity	NPC10737
0.9179	High Similarity	NPC227503
0.9179	High Similarity	NPC209985
0.9179	High Similarity	NPC230734
0.9179	High Similarity	NPC265433
0.9179	High Similarity	NPC474639
0.9179	High Similarity	NPC30632
0.9179	High Similarity	NPC302701
0.9179	High Similarity	NPC162659
0.9179	High Similarity	NPC54743
0.9179	High Similarity	NPC156502
0.9179	High Similarity	NPC270456
0.9179	High Similarity	NPC263367
0.9179	High Similarity	NPC177160
0.9179	High Similarity	NPC248727
0.9179	High Similarity	NPC477939
0.9179	High Similarity	NPC269091
0.9179	High Similarity	NPC29799
0.9173	High Similarity	NPC206737
0.9173	High Similarity	NPC326095
0.9173	High Similarity	NPC555
0.9173	High Similarity	NPC125649
0.9173	High Similarity	NPC469659
0.9173	High Similarity	NPC160697
0.9173	High Similarity	NPC188378
0.9173	High Similarity	NPC56764
0.9173	High Similarity	NPC289258
0.9173	High Similarity	NPC244983
0.9173	High Similarity	NPC276026
0.9173	High Similarity	NPC7515
0.9167	High Similarity	NPC7903
0.9167	High Similarity	NPC35932
0.9167	High Similarity	NPC204215
0.9167	High Similarity	NPC470752
0.9167	High Similarity	NPC160991
0.9167	High Similarity	NPC16208
0.9167	High Similarity	NPC184447
0.9167	High Similarity	NPC175067
0.916	High Similarity	NPC224157
0.916	High Similarity	NPC472338
0.916	High Similarity	NPC192687
0.9154	High Similarity	NPC266691
0.9147	High Similarity	NPC76451
0.9141	High Similarity	NPC5796
0.9141	High Similarity	NPC206487
0.9137	High Similarity	NPC260397
0.913	High Similarity	NPC50250
0.913	High Similarity	NPC45257
0.913	High Similarity	NPC12641
0.913	High Similarity	NPC93323
0.913	High Similarity	NPC473108

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC256262 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	281
0.1-0.2	868
0.2-0.3	1613
0.3-0.4	2704
0.4-0.5	1785
0.5-0.6	1012
0.6-0.7	685
0.7-0.8	196
0.8-0.85	12
0.85-0.9	2
0.9-0.95	2
0.95-1	1

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9531	High Similarity	NPD3027	Phase 3
0.9023	High Similarity	NPD1612	Clinical (unspecified phase)
0.9023	High Similarity	NPD1613	Approved
0.8722	High Similarity	NPD1529	Clinical (unspecified phase)
0.8647	High Similarity	NPD1530	Clinical (unspecified phase)
0.8321	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.8235	Intermediate Similarity	NPD3018	Phase 2
0.8175	Intermediate Similarity	NPD4908	Phase 1
0.8146	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.8116	Intermediate Similarity	NPD4625	Phase 3
0.8079	Intermediate Similarity	NPD1934	Approved
0.8074	Intermediate Similarity	NPD2982	Phase 2
0.8074	Intermediate Similarity	NPD2983	Phase 2
0.8062	Intermediate Similarity	NPD5283	Phase 1
0.806	Intermediate Similarity	NPD1610	Phase 2
0.8047	Intermediate Similarity	NPD228	Approved
0.8	Intermediate Similarity	NPD2981	Phase 2
0.7961	Intermediate Similarity	NPD37	Approved
0.7943	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.7943	Intermediate Similarity	NPD3620	Phase 2
0.7935	Intermediate Similarity	NPD6234	Discontinued
0.7899	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.7895	Intermediate Similarity	NPD1548	Phase 1
0.7877	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7842	Intermediate Similarity	NPD2861	Phase 2
0.7817	Intermediate Similarity	NPD4060	Phase 1
0.7815	Intermediate Similarity	NPD1653	Approved
0.781	Intermediate Similarity	NPD3600	Clinical (unspecified phase)
0.781	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7806	Intermediate Similarity	NPD4965	Approved
0.7806	Intermediate Similarity	NPD4966	Approved
0.7806	Intermediate Similarity	NPD4967	Phase 2
0.7801	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7799	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7799	Intermediate Similarity	NPD6166	Phase 2
0.7799	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7792	Intermediate Similarity	NPD2801	Approved
0.7785	Intermediate Similarity	NPD6232	Discontinued
0.7764	Intermediate Similarity	NPD5844	Phase 1
0.7755	Intermediate Similarity	NPD6674	Discontinued
0.7752	Intermediate Similarity	NPD3021	Approved
0.7752	Intermediate Similarity	NPD3022	Approved
0.7712	Intermediate Similarity	NPD4380	Phase 2
0.7702	Intermediate Similarity	NPD7228	Approved
0.7692	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7692	Intermediate Similarity	NPD3882	Suspended
0.7681	Intermediate Similarity	NPD4749	Approved
0.7651	Intermediate Similarity	NPD5307	Clinical (unspecified phase)
0.7643	Intermediate Similarity	NPD7975	Clinical (unspecified phase)
0.764	Intermediate Similarity	NPD7473	Discontinued
0.7626	Intermediate Similarity	NPD8651	Approved
0.7619	Intermediate Similarity	NPD3540	Phase 1
0.7607	Intermediate Similarity	NPD7074	Phase 3
0.7593	Intermediate Similarity	NPD3818	Discontinued
0.7551	Intermediate Similarity	NPD3539	Phase 1
0.755	Intermediate Similarity	NPD1511	Approved
0.7546	Intermediate Similarity	NPD7054	Approved
0.7536	Intermediate Similarity	NPD1091	Approved
0.7536	Intermediate Similarity	NPD3705	Approved
0.7534	Intermediate Similarity	NPD4536	Approved
0.7534	Intermediate Similarity	NPD4537	Clinical (unspecified phase)
0.7534	Intermediate Similarity	NPD4538	Approved
0.7532	Intermediate Similarity	NPD4005	Discontinued
0.7517	Intermediate Similarity	NPD5177	Phase 3
0.7517	Intermediate Similarity	NPD3060	Approved
0.75	Intermediate Similarity	NPD7266	Discontinued
0.75	Intermediate Similarity	NPD2029	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD7199	Phase 2
0.75	Intermediate Similarity	NPD7472	Approved
0.7451	Intermediate Similarity	NPD1512	Approved
0.7448	Intermediate Similarity	NPD2238	Phase 2
0.7448	Intermediate Similarity	NPD1558	Phase 1
0.7445	Intermediate Similarity	NPD1357	Approved
0.7438	Intermediate Similarity	NPD5494	Approved
0.7431	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7407	Intermediate Similarity	NPD7157	Approved
0.7405	Intermediate Similarity	NPD3817	Phase 2
0.7405	Intermediate Similarity	NPD2684	Approved
0.7397	Intermediate Similarity	NPD5124	Phase 1
0.7397	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7386	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7372	Intermediate Similarity	NPD4675	Approved
0.7372	Intermediate Similarity	NPD4678	Approved
0.7368	Intermediate Similarity	NPD7124	Phase 2
0.7365	Intermediate Similarity	NPD5960	Phase 3
0.7365	Intermediate Similarity	NPD5588	Approved
0.7349	Intermediate Similarity	NPD6797	Phase 2
0.7348	Intermediate Similarity	NPD4750	Phase 3
0.7344	Intermediate Similarity	NPD846	Approved
0.7344	Intermediate Similarity	NPD940	Approved
0.7342	Intermediate Similarity	NPD1465	Phase 2
0.7338	Intermediate Similarity	NPD1940	Clinical (unspecified phase)
0.7328	Intermediate Similarity	NPD290	Approved
0.732	Intermediate Similarity	NPD4357	Discontinued
0.7315	Intermediate Similarity	NPD2935	Discontinued
0.7313	Intermediate Similarity	NPD7843	Approved
0.7312	Intermediate Similarity	NPD7075	Discontinued
0.7312	Intermediate Similarity	NPD4055	Discovery
0.7305	Intermediate Similarity	NPD7251	Discontinued
0.7305	Intermediate Similarity	NPD6559	Discontinued
0.7303	Intermediate Similarity	NPD2677	Approved
0.7301	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7299	Intermediate Similarity	NPD5536	Phase 2
0.7296	Intermediate Similarity	NPD6374	Clinical (unspecified phase)
0.7286	Intermediate Similarity	NPD422	Phase 1
0.7285	Intermediate Similarity	NPD1652	Phase 2
0.7285	Intermediate Similarity	NPD4237	Approved
0.7285	Intermediate Similarity	NPD4236	Phase 3
0.7279	Intermediate Similarity	NPD6671	Approved
0.7267	Intermediate Similarity	NPD5763	Approved
0.7267	Intermediate Similarity	NPD5762	Approved
0.7266	Intermediate Similarity	NPD1242	Phase 1
0.7266	Intermediate Similarity	NPD4626	Approved
0.7262	Intermediate Similarity	NPD7808	Phase 3
0.7262	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7255	Intermediate Similarity	NPD5058	Phase 3
0.7248	Intermediate Similarity	NPD1510	Phase 2
0.7246	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7237	Intermediate Similarity	NPD6331	Phase 2
0.7237	Intermediate Similarity	NPD3892	Phase 2
0.7233	Intermediate Similarity	NPD2977	Approved
0.7233	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7233	Intermediate Similarity	NPD2978	Approved
0.7226	Intermediate Similarity	NPD5261	Clinical (unspecified phase)
0.7219	Intermediate Similarity	NPD2424	Discontinued
0.7211	Intermediate Similarity	NPD1240	Approved
0.7208	Intermediate Similarity	NPD7213	Phase 3
0.7208	Intermediate Similarity	NPD7212	Phase 2
0.7205	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7203	Intermediate Similarity	NPD3094	Phase 2
0.7202	Intermediate Similarity	NPD7240	Approved
0.7197	Intermediate Similarity	NPD6055	Clinical (unspecified phase)
0.719	Intermediate Similarity	NPD6190	Approved
0.719	Intermediate Similarity	NPD2219	Phase 1
0.7188	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7181	Intermediate Similarity	NPD6111	Discontinued
0.7178	Intermediate Similarity	NPD6959	Discontinued
0.717	Intermediate Similarity	NPD6801	Discontinued
0.7162	Intermediate Similarity	NPD6355	Discontinued
0.7162	Intermediate Similarity	NPD5735	Approved
0.7162	Intermediate Similarity	NPD230	Phase 1
0.7161	Intermediate Similarity	NPD4160	Clinical (unspecified phase)
0.7161	Intermediate Similarity	NPD7447	Phase 1
0.7152	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7152	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD2674	Phase 3
0.7143	Intermediate Similarity	NPD7768	Phase 2
0.7133	Intermediate Similarity	NPD6696	Suspended
0.7126	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7125	Intermediate Similarity	NPD7819	Suspended
0.7125	Intermediate Similarity	NPD8455	Phase 2
0.7124	Intermediate Similarity	NPD4628	Phase 3
0.7114	Intermediate Similarity	NPD1607	Approved
0.7114	Intermediate Similarity	NPD4097	Suspended
0.7107	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7107	Intermediate Similarity	NPD6072	Discontinued
0.7105	Intermediate Similarity	NPD1549	Phase 2
0.7097	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7097	Intermediate Similarity	NPD7041	Phase 2
0.7097	Intermediate Similarity	NPD7040	Clinical (unspecified phase)
0.7095	Intermediate Similarity	NPD943	Approved
0.7086	Intermediate Similarity	NPD6099	Approved
0.7086	Intermediate Similarity	NPD6100	Approved
0.7081	Intermediate Similarity	NPD2560	Approved
0.7081	Intermediate Similarity	NPD2563	Approved
0.7078	Intermediate Similarity	NPD5241	Discontinued
0.7076	Intermediate Similarity	NPD8054	Approved
0.7076	Intermediate Similarity	NPD8053	Approved
0.7075	Intermediate Similarity	NPD6798	Discontinued
0.7075	Intermediate Similarity	NPD5110	Phase 2
0.7075	Intermediate Similarity	NPD5109	Approved
0.7075	Intermediate Similarity	NPD5111	Phase 2
0.7071	Intermediate Similarity	NPD1651	Approved
0.7071	Intermediate Similarity	NPD5691	Approved
0.707	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7063	Intermediate Similarity	NPD1669	Approved
0.7059	Intermediate Similarity	NPD7635	Approved
0.7059	Intermediate Similarity	NPD4162	Approved
0.7059	Intermediate Similarity	NPD7549	Discontinued
0.7054	Intermediate Similarity	NPD3020	Approved
0.7051	Intermediate Similarity	NPD4123	Phase 3
0.7051	Intermediate Similarity	NPD2532	Approved
0.7051	Intermediate Similarity	NPD2534	Approved
0.7051	Intermediate Similarity	NPD2533	Approved
0.7051	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7048	Intermediate Similarity	NPD27	Approved
0.7048	Intermediate Similarity	NPD2489	Approved
0.7047	Intermediate Similarity	NPD3657	Discovery
0.7042	Intermediate Similarity	NPD3092	Approved
0.7039	Intermediate Similarity	NPD1375	Discontinued
0.7035	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7034	Intermediate Similarity	NPD6584	Phase 3
0.703	Intermediate Similarity	NPD3787	Discontinued
0.703	Intermediate Similarity	NPD7229	Phase 3
0.7021	Intermediate Similarity	NPD5126	Approved
0.7021	Intermediate Similarity	NPD6516	Phase 2
0.7021	Intermediate Similarity	NPD5846	Approved
0.7021	Intermediate Similarity	NPD5125	Phase 3
0.702	Intermediate Similarity	NPD6029	Clinical (unspecified phase)
0.702	Intermediate Similarity	NPD6028	Clinical (unspecified phase)

Structure

NPC256262 OpenBabel07101719242D 26 28 0 0 1 0 0 0 0 0999 V2000 -0.0233 -2.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8330 1.5874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1711 1.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7376 1.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3394 0.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2480 0.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6012 -0.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2480 -0.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7273 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4543 0.3795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4543 -1.4535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8187 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2480 -0.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6926 0.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6012 0.5523 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3394 -0.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6926 -0.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3394 -0.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2133 0.4429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2133 -0.4429 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 -2.4270 0.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1331 0.3795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9295 1.8760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3581 -1.1595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9165 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 10 2 0 0 0 0 8 13 1 0 0 0 0 9 15 1 0 0 0 0 10 18 1 0 0 0 0 11 13 2 0 0 0 0 11 16 1 0 0 0 0 12 14 2 0 0 0 0 12 17 1 0 0 0 0 14 19 1 0 0 0 0 15 22 1 6 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 20 2 0 0 0 0 18 23 1 0 0 0 0 19 21 2 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	161779
ChEMBL	CHEMBL2152654
ZINC

Physicochemical Properties

Molecular Weight:	358.18
ALogP:	-2.5621
MLogP:	3.22
XLogP:	3.012
# Rotatable Bonds:	7
Polar Surface Area:	79.15
# H-Bond Aceptor:	1
# H-Bond Donor:	3
# Rings:	3
# Heavy Atoms:	26

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