NPASS Natural Product

Natural Product: NPC218884

Natural Product ID:	NPC218884
Common Name:	Terferol
IUPAC Name:	4-methoxy-3,6-diphenylbenzene-1,2-diol
Synonyms:	Terferol
Molecular Formula:	C19H16O3
Standard InCHIKey:	HMCUGCPHZLJKMS-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C19H16O3/c1-22-16-12-15(13-8-4-2-5-9-13)18(20)19(21)17(16)14-10-6-3-7-11-14/h2-12,20-21H,1H3
Canonical SMILES:	COc1cc(c2ccccc2)c(c(c1c1ccccc1)O)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO32661	phoma sp.	Species	Didymellaceae	Eukaryota	PMID[16643061]
NPO33224	msx 47445	NA	NA	NA	PMID[23301853]
NPO3259.1	Streptomyces showdoensis sank 65080	Subspecies	Streptomycetaceae	Bacteria	StreptomeDB*

Biological Activity

Activity Type	# Activity
IC50	4

Activity Type	# Activity
Organism	1
Others	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	=	3900	nM	16643061
NPT486	Organism	Toxoplasma gondii	Toxoplasma gondii	IC50	=	26800	nM	16643061
NPT2	Others	Unspecified		IC50	=	960	nM	23301853
NPT2	Others	Unspecified		IC50	=	820	nM	23301853

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 NPC218884 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	291
0.1-0.2	1294
0.2-0.3	2664
0.3-0.4	8628
0.4-0.5	4724
0.5-0.6	2758
0.6-0.7	5702
0.7-0.8	3966
0.8-0.85	539
0.85-0.9	257
0.9-0.95	54
0.95-1	12

Similarity Score	Similarity Level	Natural Product ID
0.9843	High Similarity	NPC103967
0.9766	High Similarity	NPC283009
0.9766	High Similarity	NPC261873
0.9615	High Similarity	NPC25111
0.9615	High Similarity	NPC90615
0.9615	High Similarity	NPC201145
0.9615	High Similarity	NPC272157
0.9615	High Similarity	NPC6262
0.9615	High Similarity	NPC73535
0.9538	High Similarity	NPC300846
0.9538	High Similarity	NPC476639
0.9538	High Similarity	NPC114155
0.947	High Similarity	NPC295719
0.947	High Similarity	NPC73505
0.947	High Similarity	NPC34431
0.947	High Similarity	NPC165026
0.9462	High Similarity	NPC111655
0.9328	High Similarity	NPC175838
0.9248	High Similarity	NPC79622
0.9248	High Similarity	NPC29868
0.9248	High Similarity	NPC212942
0.9219	High Similarity	NPC266691
0.9179	High Similarity	NPC12668
0.9179	High Similarity	NPC308768
0.9154	High Similarity	NPC12275
0.9154	High Similarity	NPC45715
0.9154	High Similarity	NPC474356
0.9141	High Similarity	NPC236760
0.9104	High Similarity	NPC105847
0.9104	High Similarity	NPC243996
0.9104	High Similarity	NPC275061
0.9104	High Similarity	NPC220344
0.9104	High Similarity	NPC218131
0.9104	High Similarity	NPC243759
0.9104	High Similarity	NPC132804
0.9098	High Similarity	NPC143139
0.9098	High Similarity	NPC202846
0.9098	High Similarity	NPC205442
0.9084	High Similarity	NPC6451
0.9077	High Similarity	NPC299221
0.9077	High Similarity	NPC51840
0.9077	High Similarity	NPC234488
0.9077	High Similarity	NPC311680
0.9062	High Similarity	NPC245060
0.9048	High Similarity	NPC474864
0.903	High Similarity	NPC151656
0.903	High Similarity	NPC200935
0.903	High Similarity	NPC22902
0.903	High Similarity	NPC56329
0.903	High Similarity	NPC266006
0.903	High Similarity	NPC266453
0.903	High Similarity	NPC230919
0.903	High Similarity	NPC242715
0.9023	High Similarity	NPC10314
0.9023	High Similarity	NPC281521
0.9023	High Similarity	NPC200557
0.9023	High Similarity	NPC201357
0.9023	High Similarity	NPC108198
0.9023	High Similarity	NPC255147
0.9023	High Similarity	NPC158142
0.9023	High Similarity	NPC294884
0.9023	High Similarity	NPC69029
0.9008	High Similarity	NPC232275
0.9	High Similarity	NPC190144
0.9	High Similarity	NPC58164
0.9	High Similarity	NPC10225
0.8955	High Similarity	NPC30632
0.8947	High Similarity	NPC125649
0.8947	High Similarity	NPC160697
0.8931	High Similarity	NPC192687
0.8931	High Similarity	NPC224157
0.8923	High Similarity	NPC154866
0.8915	High Similarity	NPC112596
0.8905	High Similarity	NPC183709
0.8898	High Similarity	NPC135414
0.8897	High Similarity	NPC20520
0.8897	High Similarity	NPC61783
0.8881	High Similarity	NPC241241
0.8881	High Similarity	NPC313081
0.888	High Similarity	NPC184302
0.8872	High Similarity	NPC94236
0.8872	High Similarity	NPC269528
0.8872	High Similarity	NPC37196
0.8857	High Similarity	NPC97937
0.8857	High Similarity	NPC275125
0.8857	High Similarity	NPC170239
0.8846	High Similarity	NPC74817
0.8846	High Similarity	NPC266555
0.8846	High Similarity	NPC246620
0.8846	High Similarity	NPC159968
0.8846	High Similarity	NPC124452
0.8846	High Similarity	NPC282000
0.8846	High Similarity	NPC293054
0.8846	High Similarity	NPC236791
0.8846	High Similarity	NPC169474
0.8846	High Similarity	NPC82679
0.8846	High Similarity	NPC324112
0.8837	High Similarity	NPC234400
0.8837	High Similarity	NPC60885
0.8837	High Similarity	NPC33654
0.8832	High Similarity	NPC472089
0.8828	High Similarity	NPC84086
0.8828	High Similarity	NPC121115
0.8828	High Similarity	NPC136319
0.8828	High Similarity	NPC95168
0.8824	High Similarity	NPC184613
0.8824	High Similarity	NPC245207
0.8824	High Similarity	NPC127218
0.8824	High Similarity	NPC25966
0.8824	High Similarity	NPC319647
0.8806	High Similarity	NPC106215
0.88	High Similarity	NPC190514
0.8797	High Similarity	NPC161203
0.8788	High Similarity	NPC126836
0.8779	High Similarity	NPC38017
0.8779	High Similarity	NPC215300
0.8769	High Similarity	NPC103823
0.8769	High Similarity	NPC44748
0.8769	High Similarity	NPC28730
0.8769	High Similarity	NPC18924
0.8769	High Similarity	NPC214406
0.8769	High Similarity	NPC78974
0.8769	High Similarity	NPC223953
0.8769	High Similarity	NPC170485
0.8769	High Similarity	NPC223136
0.8768	High Similarity	NPC472088
0.8768	High Similarity	NPC472087
0.876	High Similarity	NPC5796
0.876	High Similarity	NPC206487
0.875	High Similarity	NPC176051
0.875	High Similarity	NPC18128
0.875	High Similarity	NPC474282
0.875	High Similarity	NPC77789
0.875	High Similarity	NPC246967
0.875	High Similarity	NPC107551
0.875	High Similarity	NPC102904
0.875	High Similarity	NPC326797
0.875	High Similarity	NPC276490
0.875	High Similarity	NPC35550
0.875	High Similarity	NPC103976
0.8741	High Similarity	NPC134968
0.8741	High Similarity	NPC256262
0.8732	High Similarity	NPC113790
0.8731	High Similarity	NPC32778
0.8731	High Similarity	NPC11060
0.8722	High Similarity	NPC15543
0.8722	High Similarity	NPC82503
0.8722	High Similarity	NPC472590
0.872	High Similarity	NPC50521
0.872	High Similarity	NPC244816
0.872	High Similarity	NPC33270
0.872	High Similarity	NPC221549
0.872	High Similarity	NPC69261
0.8714	High Similarity	NPC125617
0.8705	High Similarity	NPC469630
0.8705	High Similarity	NPC477616
0.8702	High Similarity	NPC127587
0.8702	High Similarity	NPC216836
0.8702	High Similarity	NPC473221
0.8702	High Similarity	NPC53781
0.8696	High Similarity	NPC265075
0.8696	High Similarity	NPC471389
0.8692	High Similarity	NPC116907
0.8692	High Similarity	NPC57490
0.8692	High Similarity	NPC82483
0.8692	High Similarity	NPC117214
0.8692	High Similarity	NPC193544
0.8692	High Similarity	NPC113495
0.8692	High Similarity	NPC208950
0.8692	High Similarity	NPC299584
0.8692	High Similarity	NPC278955
0.8692	High Similarity	NPC221077
0.8692	High Similarity	NPC105925
0.8692	High Similarity	NPC472093
0.8692	High Similarity	NPC203133
0.8692	High Similarity	NPC475169
0.8692	High Similarity	NPC17943
0.8692	High Similarity	NPC233410
0.8692	High Similarity	NPC105718
0.8692	High Similarity	NPC251855
0.8692	High Similarity	NPC298757
0.8692	High Similarity	NPC265483
0.8686	High Similarity	NPC114171
0.8686	High Similarity	NPC6300
0.8686	High Similarity	NPC292882
0.8686	High Similarity	NPC230124
0.8686	High Similarity	NPC22517
0.8676	High Similarity	NPC173660
0.8676	High Similarity	NPC472336
0.8676	High Similarity	NPC476698
0.8676	High Similarity	NPC265433
0.8676	High Similarity	NPC472334
0.8676	High Similarity	NPC162659
0.8676	High Similarity	NPC248727
0.8676	High Similarity	NPC234952
0.8676	High Similarity	NPC270456
0.8672	High Similarity	NPC75713
0.8667	High Similarity	NPC206737
0.8667	High Similarity	NPC188378
0.8667	High Similarity	NPC7515

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC218884 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	300
0.1-0.2	995
0.2-0.3	1358
0.3-0.4	2818
0.4-0.5	1867
0.5-0.6	1067
0.6-0.7	647
0.7-0.8	100
0.8-0.85	8
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8571	High Similarity	NPD3027	Phase 3
0.8496	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.8433	Intermediate Similarity	NPD4625	Phase 3
0.8421	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.8382	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.8382	Intermediate Similarity	NPD1613	Approved
0.8258	Intermediate Similarity	NPD4749	Approved
0.8222	Intermediate Similarity	NPD4908	Phase 1
0.8102	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7971	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.797	Intermediate Similarity	NPD1610	Phase 2
0.7941	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.7883	Intermediate Similarity	NPD2861	Phase 2
0.7803	Intermediate Similarity	NPD1548	Phase 1
0.7795	Intermediate Similarity	NPD4750	Phase 3
0.7754	Intermediate Similarity	NPD3018	Phase 2
0.7712	Intermediate Similarity	NPD2801	Approved
0.771	Intermediate Similarity	NPD6671	Approved
0.7707	Intermediate Similarity	NPD6232	Discontinued
0.7674	Intermediate Similarity	NPD228	Approved
0.7597	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7591	Intermediate Similarity	NPD2983	Phase 2
0.7591	Intermediate Similarity	NPD2982	Phase 2
0.7586	Intermediate Similarity	NPD6099	Approved
0.7586	Intermediate Similarity	NPD6100	Approved
0.7578	Intermediate Similarity	NPD5844	Phase 1
0.7562	Intermediate Similarity	NPD7473	Discontinued
0.7557	Intermediate Similarity	NPD5283	Phase 1
0.7536	Intermediate Similarity	NPD6696	Suspended
0.7532	Intermediate Similarity	NPD1934	Approved
0.7519	Intermediate Similarity	NPD3022	Approved
0.7519	Intermediate Similarity	NPD3021	Approved
0.7518	Intermediate Similarity	NPD2981	Phase 2
0.7516	Intermediate Similarity	NPD6234	Discontinued
0.75	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7483	Intermediate Similarity	NPD3620	Phase 2
0.7483	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.7481	Intermediate Similarity	NPD7635	Approved
0.7467	Intermediate Similarity	NPD1511	Approved
0.7432	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7419	Intermediate Similarity	NPD37	Approved
0.7391	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7391	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7391	Intermediate Similarity	NPD6166	Phase 2
0.7386	Intermediate Similarity	NPD1653	Approved
0.7368	Intermediate Similarity	NPD1512	Approved
0.7364	Intermediate Similarity	NPD2342	Discontinued
0.7338	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7338	Intermediate Similarity	NPD3600	Clinical (unspecified phase)
0.7303	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7297	Intermediate Similarity	NPD2029	Clinical (unspecified phase)
0.7287	Intermediate Similarity	NPD968	Approved
0.7278	Intermediate Similarity	NPD4967	Phase 2
0.7278	Intermediate Similarity	NPD4965	Approved
0.7278	Intermediate Similarity	NPD4966	Approved
0.7267	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.726	Intermediate Similarity	NPD4097	Suspended
0.726	Intermediate Similarity	NPD1607	Approved
0.725	Intermediate Similarity	NPD6746	Phase 2
0.7244	Intermediate Similarity	NPD846	Approved
0.7244	Intermediate Similarity	NPD940	Approved
0.7205	Intermediate Similarity	NPD7199	Phase 2
0.72	Intermediate Similarity	NPD5177	Phase 3
0.72	Intermediate Similarity	NPD6674	Discontinued
0.7195	Intermediate Similarity	NPD7228	Approved
0.7194	Intermediate Similarity	NPD422	Phase 1
0.7194	Intermediate Similarity	NPD1611	Approved
0.719	Intermediate Similarity	NPD7447	Phase 1
0.7183	Intermediate Similarity	NPD6584	Phase 3
0.7181	Intermediate Similarity	NPD3540	Phase 1
0.7174	Intermediate Similarity	NPD4626	Approved
0.717	Intermediate Similarity	NPD3882	Suspended
0.7165	Intermediate Similarity	NPD1242	Phase 1
0.7165	Intermediate Similarity	NPD289	Clinical (unspecified phase)
0.7164	Intermediate Similarity	NPD1398	Phase 1
0.7143	Intermediate Similarity	NPD2232	Approved
0.7143	Intermediate Similarity	NPD1940	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD2230	Approved
0.7143	Intermediate Similarity	NPD2233	Approved
0.7132	Intermediate Similarity	NPD7340	Approved
0.7124	Intermediate Similarity	NPD7212	Phase 2
0.7124	Intermediate Similarity	NPD7213	Phase 3
0.7123	Intermediate Similarity	NPD1558	Phase 1
0.7123	Intermediate Similarity	NPD4060	Phase 1
0.7123	Intermediate Similarity	NPD1240	Approved
0.7123	Intermediate Similarity	NPD2238	Phase 2
0.7121	Intermediate Similarity	NPD5451	Approved
0.712	Intermediate Similarity	NPD844	Approved
0.7117	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7114	Intermediate Similarity	NPD2935	Discontinued
0.7114	Intermediate Similarity	NPD3539	Phase 1
0.7105	Intermediate Similarity	NPD5307	Clinical (unspecified phase)
0.7103	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7099	Intermediate Similarity	NPD6959	Discontinued
0.7083	Intermediate Similarity	NPD7549	Discontinued
0.7078	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7071	Intermediate Similarity	NPD1091	Approved
0.7063	Intermediate Similarity	NPD288	Approved
0.7059	Intermediate Similarity	NPD709	Approved
0.7047	Intermediate Similarity	NPD1510	Phase 2
0.7044	Intermediate Similarity	NPD1465	Phase 2
0.7039	Intermediate Similarity	NPD3892	Phase 2
0.7013	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7006	Intermediate Similarity	NPD7074	Phase 3
0.7006	Intermediate Similarity	NPD4005	Discontinued
0.7	Intermediate Similarity	NPD8053	Approved
0.7	Intermediate Similarity	NPD8054	Approved
0.7	Intermediate Similarity	NPD3496	Discontinued
0.7	Intermediate Similarity	NPD3817	Phase 2
0.6993	Remote Similarity	NPD2797	Approved
0.6988	Remote Similarity	NPD3818	Discontinued
0.6987	Remote Similarity	NPD6980	Clinical (unspecified phase)
0.6978	Remote Similarity	NPD1651	Approved
0.6972	Remote Similarity	NPD6582	Phase 2
0.6972	Remote Similarity	NPD6583	Phase 3
0.697	Remote Similarity	NPD290	Approved
0.6968	Remote Similarity	NPD4160	Clinical (unspecified phase)
0.6964	Remote Similarity	NPD7993	Clinical (unspecified phase)
0.6962	Remote Similarity	NPD4380	Phase 2
0.6959	Remote Similarity	NPD5735	Approved
0.6957	Remote Similarity	NPD7768	Phase 2
0.6954	Remote Similarity	NPD7266	Discontinued
0.6953	Remote Similarity	NPD3020	Approved
0.695	Remote Similarity	NPD3705	Approved
0.6948	Remote Similarity	NPD7124	Phase 2
0.6946	Remote Similarity	NPD7054	Approved
0.6944	Remote Similarity	NPD4624	Approved
0.6939	Remote Similarity	NPD6233	Phase 2
0.6936	Remote Similarity	NPD8397	Clinical (unspecified phase)
0.6933	Remote Similarity	NPD5494	Approved
0.6929	Remote Similarity	NPD5846	Approved
0.6929	Remote Similarity	NPD6516	Phase 2
0.6929	Remote Similarity	NPD1778	Approved
0.6928	Remote Similarity	NPD7466	Approved
0.6928	Remote Similarity	NPD3750	Approved
0.6923	Remote Similarity	NPD1283	Approved
0.6923	Remote Similarity	NPD8651	Approved
0.6923	Remote Similarity	NPD6559	Discontinued
0.6918	Remote Similarity	NPD7095	Approved
0.6917	Remote Similarity	NPD2684	Approved
0.6914	Remote Similarity	NPD4055	Discovery
0.6914	Remote Similarity	NPD7975	Clinical (unspecified phase)
0.6905	Remote Similarity	NPD7472	Approved
0.6903	Remote Similarity	NPD4357	Discontinued
0.6901	Remote Similarity	NPD1608	Approved
0.6899	Remote Similarity	NPD7261	Clinical (unspecified phase)
0.6894	Remote Similarity	NPD5402	Approved
0.6894	Remote Similarity	NPD8443	Clinical (unspecified phase)
0.6892	Remote Similarity	NPD943	Approved
0.6892	Remote Similarity	NPD5837	Clinical (unspecified phase)
0.6887	Remote Similarity	NPD1551	Phase 2
0.6883	Remote Similarity	NPD6190	Approved
0.6882	Remote Similarity	NPD4338	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD3094	Phase 2
0.6871	Remote Similarity	NPD6798	Discontinued
0.6867	Remote Similarity	NPD6111	Discontinued
0.6864	Remote Similarity	NPD6797	Phase 2
0.6859	Remote Similarity	NPD7422	Clinical (unspecified phase)
0.6859	Remote Similarity	NPD7410	Clinical (unspecified phase)
0.6857	Remote Similarity	NPD5691	Approved
0.6855	Remote Similarity	NPD4675	Approved
0.6855	Remote Similarity	NPD4678	Approved
0.6852	Remote Similarity	NPD6788	Approved
0.685	Remote Similarity	NPD2860	Approved
0.685	Remote Similarity	NPD2859	Approved
0.6849	Remote Similarity	NPD596	Approved
0.6849	Remote Similarity	NPD600	Approved
0.6848	Remote Similarity	NPD3787	Discontinued
0.6848	Remote Similarity	NPD7229	Phase 3
0.6846	Remote Similarity	NPD230	Phase 1
0.6842	Remote Similarity	NPD1550	Clinical (unspecified phase)
0.6842	Remote Similarity	NPD1552	Clinical (unspecified phase)
0.6842	Remote Similarity	NPD5763	Approved
0.6842	Remote Similarity	NPD5762	Approved
0.6835	Remote Similarity	NPD5536	Phase 2
0.6831	Remote Similarity	NPD3092	Approved
0.6824	Remote Similarity	NPD7251	Discontinued
0.6824	Remote Similarity	NPD2674	Phase 3
0.6818	Remote Similarity	NPD7003	Approved
0.6815	Remote Similarity	NPD5261	Clinical (unspecified phase)
0.6812	Remote Similarity	NPD7157	Approved
0.6806	Remote Similarity	NPD2922	Phase 1
0.6797	Remote Similarity	NPD1549	Phase 2
0.6797	Remote Similarity	NPD970	Clinical (unspecified phase)
0.6795	Remote Similarity	NPD7390	Discontinued
0.6795	Remote Similarity	NPD7041	Phase 2
0.6795	Remote Similarity	NPD7040	Clinical (unspecified phase)
0.6792	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6776	Remote Similarity	NPD2796	Approved
0.6774	Remote Similarity	NPD2219	Phase 1
0.6774	Remote Similarity	NPD2677	Approved
0.6772	Remote Similarity	NPD2933	Approved
0.6772	Remote Similarity	NPD2934	Approved
0.6772	Remote Similarity	NPD9296	Approved
0.6763	Remote Similarity	NPD8055	Clinical (unspecified phase)
0.6757	Remote Similarity	NPD6812	Clinical (unspecified phase)
0.6757	Remote Similarity	NPD3268	Approved
0.6755	Remote Similarity	NPD4538	Approved
0.6755	Remote Similarity	NPD4536	Approved
0.6755	Remote Similarity	NPD4537	Clinical (unspecified phase)

Structure

CID218884 OpenBabel06191716012D 22 24 0 0 0 0 0 0 0 0999 V2000 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 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 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -3.5000 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 2.5981 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 -3.0000 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 1.7321 1.0000 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 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 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 -0.8660 -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 -1.7321 0.0000 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 1.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 13 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 16 22 1 0 0 0 0 17 19 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	167947
ChEMBL	CHEMBL496052
ZINC

Physicochemical Properties

Molecular Weight:	292.11
ALogP:	-0.9724
MLogP:	3.22
XLogP:	6.893
# Rotatable Bonds:	6
Polar Surface Area:	49.69
# H-Bond Aceptor:	0
# H-Bond Donor:	2
# Rings:	3
# Heavy Atoms:	22

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