NPASS Natural Product

Natural Product: NPC301961

Natural Product ID:	NPC301961
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C17H14O6
Standard InCHIKey:	ZMNZBIACDAJCIU-QLJPJBMISA-N
Standard InCHI:	InChI=1S/C17H14O6/c1-19-11-3-2-8-16-10(6-20-17(8)15(11)18)9-4-13-14(22-7-21-13)5-12(9)23-16/h2-5,10,16,18H,6-7H2,1H3/t10-,16-/m1/s1
Canonical SMILES:	COc1ccc2c(c1O)OC[C@H]1[C@@H]2Oc2c1cc1c(c2)OCO1
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
NPO13784	Dalbergia candenatensis	Species	Fabaceae	Eukaryota	heartwood			PMID[19653666]

Biological Activity

Activity Type	# Activity
ED50	1

Activity Type	# Activity
Cell Line	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT91	Cell Line	KB	Homo sapiens	ED50	=	4	ug/ml	20392109

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 NPC301961 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	313
0.1-0.2	1216
0.2-0.3	2711
0.3-0.4	7028
0.4-0.5	6209
0.5-0.6	2809
0.6-0.7	4715
0.7-0.8	4366
0.8-0.85	981
0.85-0.9	417
0.9-0.95	112
0.95-1	12

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC166584
0.9857	High Similarity	NPC226540
0.9786	High Similarity	NPC178014
0.9786	High Similarity	NPC11422
0.9786	High Similarity	NPC42716
0.9786	High Similarity	NPC474749
0.9716	High Similarity	NPC162193
0.9645	High Similarity	NPC307466
0.9589	High Similarity	NPC159922
0.958	High Similarity	NPC71726
0.95	High Similarity	NPC300798
0.95	High Similarity	NPC58137
0.9433	High Similarity	NPC107161
0.9433	High Similarity	NPC80326
0.9379	High Similarity	NPC51328
0.9379	High Similarity	NPC286235
0.9379	High Similarity	NPC55158
0.9371	High Similarity	NPC180953
0.9366	High Similarity	NPC81638
0.9366	High Similarity	NPC474808
0.9362	High Similarity	NPC247291
0.9357	High Similarity	NPC292487
0.9357	High Similarity	NPC473739
0.9357	High Similarity	NPC236306
0.9357	High Similarity	NPC232164
0.9315	High Similarity	NPC238140
0.931	High Similarity	NPC248132
0.931	High Similarity	NPC175976
0.931	High Similarity	NPC130449
0.9301	High Similarity	NPC93323
0.9301	High Similarity	NPC12641
0.9301	High Similarity	NPC45257
0.9301	High Similarity	NPC280092
0.9296	High Similarity	NPC174522
0.9291	High Similarity	NPC309124
0.9291	High Similarity	NPC284464
0.9291	High Similarity	NPC184797
0.9291	High Similarity	NPC160283
0.9291	High Similarity	NPC27495
0.9291	High Similarity	NPC177868
0.9291	High Similarity	NPC254759
0.9247	High Similarity	NPC240521
0.9241	High Similarity	NPC39657
0.9241	High Similarity	NPC227902
0.9231	High Similarity	NPC298317
0.9231	High Similarity	NPC102044
0.9231	High Similarity	NPC85264
0.9231	High Similarity	NPC255566
0.9231	High Similarity	NPC47633
0.9225	High Similarity	NPC471389
0.922	High Similarity	NPC245207
0.922	High Similarity	NPC30951
0.922	High Similarity	NPC292882
0.922	High Similarity	NPC127218
0.922	High Similarity	NPC319647
0.922	High Similarity	NPC9068
0.922	High Similarity	NPC25966
0.922	High Similarity	NPC6369
0.9184	High Similarity	NPC472710
0.9184	High Similarity	NPC472709
0.9172	High Similarity	NPC190714
0.9172	High Similarity	NPC99515
0.9167	High Similarity	NPC63879
0.9161	High Similarity	NPC472562
0.9149	High Similarity	NPC102904
0.9149	High Similarity	NPC103976
0.9149	High Similarity	NPC107551
0.9149	High Similarity	NPC474282
0.9149	High Similarity	NPC276490
0.9149	High Similarity	NPC176051
0.9149	High Similarity	NPC326797
0.911	High Similarity	NPC16269
0.911	High Similarity	NPC21776
0.9103	High Similarity	NPC475096
0.9103	High Similarity	NPC279298
0.9103	High Similarity	NPC22150
0.9103	High Similarity	NPC205316
0.9103	High Similarity	NPC38041
0.9097	High Similarity	NPC12728
0.9097	High Similarity	NPC252169
0.9097	High Similarity	NPC477616
0.9097	High Similarity	NPC185071
0.9091	High Similarity	NPC311530
0.9085	High Similarity	NPC471388
0.9078	High Similarity	NPC173660
0.9078	High Similarity	NPC270456
0.9078	High Similarity	NPC162659
0.9078	High Similarity	NPC197166
0.9078	High Similarity	NPC248727
0.9078	High Similarity	NPC265433
0.9054	High Similarity	NPC98624
0.9048	High Similarity	NPC270751
0.9041	High Similarity	NPC317053
0.9041	High Similarity	NPC154971
0.9041	High Similarity	NPC252286
0.9041	High Similarity	NPC125755
0.9041	High Similarity	NPC112861
0.9041	High Similarity	NPC33832
0.9041	High Similarity	NPC324492
0.9034	High Similarity	NPC473045
0.9034	High Similarity	NPC472712
0.9034	High Similarity	NPC118385
0.9034	High Similarity	NPC187774
0.9034	High Similarity	NPC25292
0.9034	High Similarity	NPC473046
0.9034	High Similarity	NPC472713
0.9028	High Similarity	NPC475084
0.9028	High Similarity	NPC189115
0.9028	High Similarity	NPC41782
0.9021	High Similarity	NPC259519
0.9014	High Similarity	NPC474039
0.9007	High Similarity	NPC99572
0.9007	High Similarity	NPC135777
0.9007	High Similarity	NPC474206
0.9007	High Similarity	NPC126409
0.9007	High Similarity	NPC470356
0.9007	High Similarity	NPC94750
0.9007	High Similarity	NPC195022
0.9007	High Similarity	NPC112939
0.9007	High Similarity	NPC121812
0.9007	High Similarity	NPC134968
0.9007	High Similarity	NPC112246
0.9007	High Similarity	NPC142547
0.9	High Similarity	NPC78809
0.898	High Similarity	NPC116019
0.898	High Similarity	NPC328567
0.898	High Similarity	NPC101376
0.898	High Similarity	NPC193473
0.898	High Similarity	NPC15956
0.898	High Similarity	NPC320671
0.898	High Similarity	NPC275284
0.898	High Similarity	NPC327412
0.898	High Similarity	NPC224674
0.898	High Similarity	NPC320970
0.898	High Similarity	NPC213074
0.898	High Similarity	NPC114505
0.898	High Similarity	NPC31325
0.8973	High Similarity	NPC277867
0.8973	High Similarity	NPC161700
0.8973	High Similarity	NPC477702
0.8973	High Similarity	NPC18979
0.8966	High Similarity	NPC265154
0.8966	High Similarity	NPC185307
0.8966	High Similarity	NPC477898
0.8966	High Similarity	NPC470950
0.8966	High Similarity	NPC472451
0.8966	High Similarity	NPC473044
0.8958	High Similarity	NPC263261
0.8958	High Similarity	NPC469661
0.8958	High Similarity	NPC87725
0.8951	High Similarity	NPC70682
0.8951	High Similarity	NPC193666
0.8951	High Similarity	NPC123526
0.8951	High Similarity	NPC260741
0.8951	High Similarity	NPC88640
0.8944	High Similarity	NPC306441
0.8944	High Similarity	NPC16435
0.8944	High Similarity	NPC474639
0.8944	High Similarity	NPC230734
0.8944	High Similarity	NPC25695
0.8944	High Similarity	NPC472334
0.8944	High Similarity	NPC472336
0.8944	High Similarity	NPC227503
0.8944	High Similarity	NPC172818
0.8936	High Similarity	NPC106215
0.8936	High Similarity	NPC317380
0.8936	High Similarity	NPC474478
0.8929	High Similarity	NPC86655
0.8929	High Similarity	NPC202762
0.8912	High Similarity	NPC212890
0.8904	High Similarity	NPC50250
0.8904	High Similarity	NPC470235
0.8904	High Similarity	NPC138227
0.8904	High Similarity	NPC168579
0.8904	High Similarity	NPC73467
0.8904	High Similarity	NPC76176
0.8904	High Similarity	NPC121661
0.8904	High Similarity	NPC471415
0.8904	High Similarity	NPC470097
0.8904	High Similarity	NPC469313
0.8904	High Similarity	NPC84181
0.8904	High Similarity	NPC114119
0.8904	High Similarity	NPC283995
0.8904	High Similarity	NPC129417
0.8897	High Similarity	NPC476356
0.8897	High Similarity	NPC5262
0.8897	High Similarity	NPC253878
0.8897	High Similarity	NPC246947
0.8897	High Similarity	NPC472714
0.8897	High Similarity	NPC469559
0.8889	High Similarity	NPC226547
0.8881	High Similarity	NPC211549
0.8881	High Similarity	NPC185908
0.8873	High Similarity	NPC472337
0.8873	High Similarity	NPC234333
0.8873	High Similarity	NPC260898
0.8873	High Similarity	NPC61946
0.8873	High Similarity	NPC24490
0.8873	High Similarity	NPC141765
0.8873	High Similarity	NPC165155

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC301961 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	848
0.2-0.3	1727
0.3-0.4	2792
0.4-0.5	1763
0.5-0.6	1002
0.6-0.7	564
0.7-0.8	131
0.8-0.85	16
0.85-0.9	4
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8794	High Similarity	NPD1612	Clinical (unspecified phase)
0.8794	High Similarity	NPD1613	Approved
0.8643	High Similarity	NPD1529	Clinical (unspecified phase)
0.8571	High Similarity	NPD1530	Clinical (unspecified phase)
0.8471	Intermediate Similarity	NPD6234	Discontinued
0.8451	Intermediate Similarity	NPD3027	Phase 3
0.8366	Intermediate Similarity	NPD1653	Approved
0.8228	Intermediate Similarity	NPD4966	Approved
0.8228	Intermediate Similarity	NPD4965	Approved
0.8228	Intermediate Similarity	NPD4967	Phase 2
0.8221	Intermediate Similarity	NPD7228	Approved
0.8182	Intermediate Similarity	NPD2861	Phase 2
0.8143	Intermediate Similarity	NPD1610	Phase 2
0.8137	Intermediate Similarity	NPD7199	Phase 2
0.8125	Intermediate Similarity	NPD4908	Phase 1
0.8038	Intermediate Similarity	NPD1934	Approved
0.8038	Intermediate Similarity	NPD37	Approved
0.8037	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.8014	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.8	Intermediate Similarity	NPD3818	Discontinued
0.7961	Intermediate Similarity	NPD6674	Discontinued
0.7904	Intermediate Similarity	NPD7074	Phase 3
0.7844	Intermediate Similarity	NPD7054	Approved
0.7798	Intermediate Similarity	NPD7472	Approved
0.7765	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7764	Intermediate Similarity	NPD2801	Approved
0.7764	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7762	Intermediate Similarity	NPD1091	Approved
0.7762	Intermediate Similarity	NPD3705	Approved
0.773	Intermediate Similarity	NPD1548	Phase 1
0.7706	Intermediate Similarity	NPD7240	Approved
0.7669	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7655	Intermediate Similarity	NPD4749	Approved
0.7647	Intermediate Similarity	NPD6797	Phase 2
0.7636	Intermediate Similarity	NPD5494	Approved
0.7602	Intermediate Similarity	NPD7251	Discontinued
0.7597	Intermediate Similarity	NPD7266	Discontinued
0.7584	Intermediate Similarity	NPD4625	Phase 3
0.7561	Intermediate Similarity	NPD3882	Suspended
0.756	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.756	Intermediate Similarity	NPD6166	Phase 2
0.756	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7558	Intermediate Similarity	NPD7808	Phase 3
0.7533	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7532	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7529	Intermediate Similarity	NPD5844	Phase 1
0.7529	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7515	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD6559	Discontinued
0.7471	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.7468	Intermediate Similarity	NPD5058	Phase 3
0.745	Intermediate Similarity	NPD3018	Phase 2
0.7434	Intermediate Similarity	NPD4060	Phase 1
0.7431	Intermediate Similarity	NPD1357	Approved
0.7421	Intermediate Similarity	NPD1511	Approved
0.7389	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7378	Intermediate Similarity	NPD3384	Approved
0.7378	Intermediate Similarity	NPD3382	Approved
0.7378	Intermediate Similarity	NPD3383	Approved
0.7376	Intermediate Similarity	NPD5283	Phase 1
0.7363	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7357	Intermediate Similarity	NPD228	Approved
0.7356	Intermediate Similarity	NPD7549	Discontinued
0.7333	Intermediate Similarity	NPD1465	Phase 2
0.7329	Intermediate Similarity	NPD1940	Clinical (unspecified phase)
0.7329	Intermediate Similarity	NPD1512	Approved
0.732	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.732	Intermediate Similarity	NPD3620	Phase 2
0.7305	Intermediate Similarity	NPD7975	Clinical (unspecified phase)
0.7297	Intermediate Similarity	NPD2983	Phase 2
0.7297	Intermediate Similarity	NPD2982	Phase 2
0.7297	Intermediate Similarity	NPD7680	Approved
0.7289	Intermediate Similarity	NPD3817	Phase 2
0.7284	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD6671	Approved
0.7235	Intermediate Similarity	NPD3787	Discontinued
0.723	Intermediate Similarity	NPD2981	Phase 2
0.7229	Intermediate Similarity	NPD2977	Approved
0.7229	Intermediate Similarity	NPD2978	Approved
0.7225	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7208	Intermediate Similarity	NPD1558	Phase 1
0.719	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.717	Intermediate Similarity	NPD1652	Phase 2
0.7168	Intermediate Similarity	NPD3751	Discontinued
0.7162	Intermediate Similarity	NPD422	Phase 1
0.7161	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7161	Intermediate Similarity	NPD5124	Phase 1
0.7161	Intermediate Similarity	NPD6355	Discontinued
0.7152	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7152	Intermediate Similarity	NPD1375	Discontinued
0.7152	Intermediate Similarity	NPD2029	Clinical (unspecified phase)
0.7152	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7134	Intermediate Similarity	NPD5588	Approved
0.7126	Intermediate Similarity	NPD8455	Phase 2
0.7107	Intermediate Similarity	NPD1549	Phase 2
0.7102	Intermediate Similarity	NPD7685	Pre-registration
0.7101	Intermediate Similarity	NPD7075	Discontinued
0.7099	Intermediate Similarity	NPD7212	Phase 2
0.7099	Intermediate Similarity	NPD7213	Phase 3
0.7095	Intermediate Similarity	NPD4663	Approved
0.7092	Intermediate Similarity	NPD3021	Approved
0.7092	Intermediate Similarity	NPD3022	Approved
0.7091	Intermediate Similarity	NPD6055	Clinical (unspecified phase)
0.7089	Intermediate Similarity	NPD6100	Approved
0.7089	Intermediate Similarity	NPD6099	Approved
0.7083	Intermediate Similarity	NPD6374	Clinical (unspecified phase)
0.7081	Intermediate Similarity	NPD5084	Clinical (unspecified phase)
0.7081	Intermediate Similarity	NPD5307	Clinical (unspecified phase)
0.707	Intermediate Similarity	NPD4538	Approved
0.707	Intermediate Similarity	NPD4536	Approved
0.707	Intermediate Similarity	NPD4537	Clinical (unspecified phase)
0.7067	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7063	Intermediate Similarity	NPD5177	Phase 3
0.7056	Intermediate Similarity	NPD7906	Approved
0.7055	Intermediate Similarity	NPD7447	Phase 1
0.7055	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7052	Intermediate Similarity	NPD2489	Approved
0.7052	Intermediate Similarity	NPD27	Approved
0.7051	Intermediate Similarity	NPD5735	Approved
0.7048	Intermediate Similarity	NPD4380	Phase 2
0.7048	Intermediate Similarity	NPD4678	Approved
0.7048	Intermediate Similarity	NPD4675	Approved
0.7044	Intermediate Similarity	NPD5763	Approved
0.7044	Intermediate Similarity	NPD5762	Approved
0.7039	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.7035	Intermediate Similarity	NPD6232	Discontinued
0.7032	Intermediate Similarity	NPD6233	Phase 2
0.7027	Intermediate Similarity	NPD5126	Approved
0.7027	Intermediate Similarity	NPD5125	Phase 3
0.7025	Intermediate Similarity	NPD6029	Clinical (unspecified phase)
0.7025	Intermediate Similarity	NPD6028	Clinical (unspecified phase)
0.7024	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7022	Intermediate Similarity	NPD4577	Approved
0.7022	Intermediate Similarity	NPD7311	Approved
0.7022	Intermediate Similarity	NPD7313	Approved
0.7022	Intermediate Similarity	NPD7310	Approved
0.7022	Intermediate Similarity	NPD7312	Approved
0.7022	Intermediate Similarity	NPD4578	Approved
0.702	Intermediate Similarity	NPD6696	Suspended
0.702	Intermediate Similarity	NPD8651	Approved
0.7019	Intermediate Similarity	NPD6331	Phase 2
0.7019	Intermediate Similarity	NPD3750	Approved
0.7019	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7019	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.7019	Intermediate Similarity	NPD7466	Approved
0.7019	Intermediate Similarity	NPD3892	Phase 2
0.7019	Intermediate Similarity	NPD4110	Phase 3
0.7011	Intermediate Similarity	NPD7473	Discontinued
0.7006	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD968	Approved
0.6994	Remote Similarity	NPD2970	Approved
0.6994	Remote Similarity	NPD2969	Approved
0.6983	Remote Similarity	NPD8053	Approved
0.6983	Remote Similarity	NPD7309	Approved
0.6983	Remote Similarity	NPD8054	Approved
0.6982	Remote Similarity	NPD8443	Clinical (unspecified phase)
0.6982	Remote Similarity	NPD5402	Approved
0.6981	Remote Similarity	NPD3454	Phase 3
0.6968	Remote Similarity	NPD6798	Discontinued
0.6962	Remote Similarity	NPD7097	Phase 1
0.6961	Remote Similarity	NPD6841	Approved
0.6961	Remote Similarity	NPD6843	Phase 3
0.6961	Remote Similarity	NPD6842	Approved
0.6954	Remote Similarity	NPD3600	Clinical (unspecified phase)
0.6951	Remote Similarity	NPD4378	Clinical (unspecified phase)
0.695	Remote Similarity	NPD290	Approved
0.6937	Remote Similarity	NPD3540	Phase 1
0.6936	Remote Similarity	NPD3051	Approved
0.6936	Remote Similarity	NPD7229	Phase 3
0.6923	Remote Similarity	NPD7819	Suspended
0.6923	Remote Similarity	NPD8397	Clinical (unspecified phase)
0.6918	Remote Similarity	NPD4108	Discontinued
0.6918	Remote Similarity	NPD7157	Approved
0.6918	Remote Similarity	NPD5960	Phase 3
0.6903	Remote Similarity	NPD7095	Approved
0.6901	Remote Similarity	NPD2684	Approved
0.6886	Remote Similarity	NPD4005	Discontinued
0.6882	Remote Similarity	NPD2563	Approved
0.6882	Remote Similarity	NPD2560	Approved
0.6879	Remote Similarity	NPD1247	Approved
0.6875	Remote Similarity	NPD2161	Phase 2
0.6875	Remote Similarity	NPD3539	Phase 1
0.6871	Remote Similarity	NPD6190	Approved
0.6871	Remote Similarity	NPD2677	Approved
0.6867	Remote Similarity	NPD3496	Discontinued
0.6855	Remote Similarity	NPD4978	Clinical (unspecified phase)
0.6852	Remote Similarity	NPD4236	Phase 3
0.6852	Remote Similarity	NPD4237	Approved
0.6848	Remote Similarity	NPD4160	Clinical (unspecified phase)
0.6848	Remote Similarity	NPD1754	Clinical (unspecified phase)
0.6845	Remote Similarity	NPD7028	Phase 2
0.6839	Remote Similarity	NPD6071	Discontinued
0.6835	Remote Similarity	NPD230	Phase 1
0.6835	Remote Similarity	NPD1933	Approved
0.6832	Remote Similarity	NPD6004	Phase 3
0.6832	Remote Similarity	NPD6003	Clinical (unspecified phase)
0.6832	Remote Similarity	NPD6002	Phase 3
0.6832	Remote Similarity	NPD6006	Clinical (unspecified phase)
0.6832	Remote Similarity	NPD6005	Phase 3

Structure

NPC301961 OpenBabel07101718222D 23 27 0 0 1 0 0 0 0 0999 V2000 2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0898 1.2226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2654 -0.3955 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 -5.6232 1.8271 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 -2.6831 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2709 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0844 1.3271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6722 0.5181 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 -1.7321 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 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 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 -4.6722 2.1361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6232 0.8271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 -1.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 3 2 0 0 0 0 2 8 1 0 0 0 0 3 11 1 0 0 0 0 4 9 2 0 0 0 0 4 13 1 0 0 0 0 5 12 2 0 0 0 0 5 14 1 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 17 2 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 10 6 1 1 0 0 0 10 16 1 0 0 0 0 11 15 2 0 0 0 0 11 19 1 0 0 0 0 12 23 1 0 0 0 0 13 14 2 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 8 1 1 0 0 0 16 23 1 0 0 0 0 17 20 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	10638973
ChEMBL	CHEMBL452773
ZINC

Physicochemical Properties

Molecular Weight:	314.08
ALogP:	-1.4679
MLogP:	2.67
XLogP:	1.353
# Rotatable Bonds:	3
Polar Surface Area:	66.38
# H-Bond Aceptor:	0
# H-Bond Donor:	1
# Rings:	5
# Heavy Atoms:	23

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