NPASS Natural Product

Natural Product: NPC315974

Natural Product ID:	NPC315974
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C31H38O8S
Standard InCHIKey:	WWHAZVYADWRKPA-SFYXYOTASA-N
Standard InCHI:	InChI=1S/C31H38O8S/c1-17-10-8-9-13-21(32)12-7-5-4-6-11-20-14-18(2)19(3)15-31(20)28(35)24(30(38)39-31)25(33)22-16-40-27(23(17)22)26(34)29(36)37/h4-9,14,17,19-23,27,32,35H,10-13,15-16H2,1-3H3,(H,36,37)/b6-4+,7-5+,9-8+
Canonical SMILES:	OC1C/C=C/CC(C)C2C(SCC2C(=O)C2=C(C3(C(C/C=C/C=C/C1)C=C(C)C(C3)C)OC2=O)O)C(=O)C(=O)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
NPO31894	Streptomyces nr 0489	Species	Streptomycetaceae	Bacteria				StreptomeDB*

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Individual Protein	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT4730	Individual Protein	Cholecystokinin B receptor	Rattus norvegicus	IC50	=	3.6	nM	25434976

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 NPC315974 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	138
0.1-0.2	750
0.2-0.3	2840
0.3-0.4	6026
0.4-0.5	11480
0.5-0.6	6870
0.6-0.7	2694
0.7-0.8	91
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.7607	Intermediate Similarity	NPC469853
0.7521	Intermediate Similarity	NPC469852
0.75	Intermediate Similarity	NPC324683
0.7438	Intermediate Similarity	NPC66108
0.7436	Intermediate Similarity	NPC472756
0.7377	Intermediate Similarity	NPC321496
0.7368	Intermediate Similarity	NPC208094
0.735	Intermediate Similarity	NPC271059
0.735	Intermediate Similarity	NPC25666
0.7345	Intermediate Similarity	NPC295347
0.7333	Intermediate Similarity	NPC475065
0.7321	Intermediate Similarity	NPC248193
0.7311	Intermediate Similarity	NPC330011
0.7311	Intermediate Similarity	NPC329048
0.7265	Intermediate Similarity	NPC472754
0.725	Intermediate Similarity	NPC318363
0.725	Intermediate Similarity	NPC475418
0.725	Intermediate Similarity	NPC473482
0.7244	Intermediate Similarity	NPC472000
0.7244	Intermediate Similarity	NPC471999
0.7232	Intermediate Similarity	NPC166110
0.7227	Intermediate Similarity	NPC477125
0.7217	Intermediate Similarity	NPC53844
0.7217	Intermediate Similarity	NPC239895
0.7203	Intermediate Similarity	NPC4620
0.719	Intermediate Similarity	NPC38154
0.7179	Intermediate Similarity	NPC469851
0.7179	Intermediate Similarity	NPC472753
0.7168	Intermediate Similarity	NPC469692
0.7168	Intermediate Similarity	NPC469645
0.7168	Intermediate Similarity	NPC29798
0.7168	Intermediate Similarity	NPC282644
0.7155	Intermediate Similarity	NPC161855
0.7154	Intermediate Similarity	NPC317687
0.7143	Intermediate Similarity	NPC220964
0.7143	Intermediate Similarity	NPC475676
0.7105	Intermediate Similarity	NPC477241
0.7105	Intermediate Similarity	NPC121825
0.7099	Intermediate Similarity	NPC476008
0.7097	Intermediate Similarity	NPC469454
0.7097	Intermediate Similarity	NPC469463
0.7097	Intermediate Similarity	NPC326264
0.7097	Intermediate Similarity	NPC469496
0.7094	Intermediate Similarity	NPC54705
0.7091	Intermediate Similarity	NPC261721
0.708	Intermediate Similarity	NPC32944
0.708	Intermediate Similarity	NPC193396
0.708	Intermediate Similarity	NPC250312
0.7073	Intermediate Similarity	NPC317107
0.7063	Intermediate Similarity	NPC471145
0.7059	Intermediate Similarity	NPC475873
0.7059	Intermediate Similarity	NPC475871
0.7059	Intermediate Similarity	NPC475945
0.7059	Intermediate Similarity	NPC473144
0.7059	Intermediate Similarity	NPC472755
0.7059	Intermediate Similarity	NPC474165
0.7059	Intermediate Similarity	NPC297281
0.7059	Intermediate Similarity	NPC69171
0.7054	Intermediate Similarity	NPC142159
0.7054	Intermediate Similarity	NPC95364
0.7049	Intermediate Similarity	NPC23497
0.7049	Intermediate Similarity	NPC475922
0.7043	Intermediate Similarity	NPC31021
0.7043	Intermediate Similarity	NPC209355
0.7034	Intermediate Similarity	NPC133907
0.7034	Intermediate Similarity	NPC474742
0.7034	Intermediate Similarity	NPC471699
0.7034	Intermediate Similarity	NPC476134
0.7034	Intermediate Similarity	NPC110443
0.7034	Intermediate Similarity	NPC128733
0.7034	Intermediate Similarity	NPC101067
0.7034	Intermediate Similarity	NPC185141
0.7034	Intermediate Similarity	NPC46998
0.7031	Intermediate Similarity	NPC31641
0.7031	Intermediate Similarity	NPC476815
0.7025	Intermediate Similarity	NPC473284
0.7025	Intermediate Similarity	NPC324327
0.7025	Intermediate Similarity	NPC474421
0.7025	Intermediate Similarity	NPC72813
0.7025	Intermediate Similarity	NPC194620
0.7025	Intermediate Similarity	NPC326994
0.7023	Intermediate Similarity	NPC477745
0.7009	Intermediate Similarity	NPC177680
0.7009	Intermediate Similarity	NPC153776
0.7009	Intermediate Similarity	NPC472729
0.7009	Intermediate Similarity	NPC472730
0.7	Intermediate Similarity	NPC18945
0.7	Intermediate Similarity	NPC105926
0.7	Intermediate Similarity	NPC265557
0.7	Intermediate Similarity	NPC472748
0.7	Intermediate Similarity	NPC91693
0.6992	Remote Similarity	NPC29133
0.6992	Remote Similarity	NPC115257
0.6992	Remote Similarity	NPC161816
0.6991	Remote Similarity	NPC475879
0.6991	Remote Similarity	NPC316228
0.6983	Remote Similarity	NPC473291
0.6977	Remote Similarity	NPC472001
0.6975	Remote Similarity	NPC149371
0.6975	Remote Similarity	NPC183571
0.6975	Remote Similarity	NPC474747
0.6967	Remote Similarity	NPC151393
0.6967	Remote Similarity	NPC474664
0.6967	Remote Similarity	NPC220155
0.6967	Remote Similarity	NPC233379
0.6967	Remote Similarity	NPC55972
0.6967	Remote Similarity	NPC327286
0.6967	Remote Similarity	NPC169888
0.6967	Remote Similarity	NPC14862
0.696	Remote Similarity	NPC474271
0.6957	Remote Similarity	NPC53685
0.6957	Remote Similarity	NPC469632
0.6953	Remote Similarity	NPC245320
0.6949	Remote Similarity	NPC472727
0.6949	Remote Similarity	NPC472728
0.6947	Remote Similarity	NPC476729
0.6947	Remote Similarity	NPC24651
0.6942	Remote Similarity	NPC472749
0.6942	Remote Similarity	NPC16313
0.6942	Remote Similarity	NPC9303
0.6942	Remote Similarity	NPC475414
0.6942	Remote Similarity	NPC173172
0.6942	Remote Similarity	NPC472751
0.6937	Remote Similarity	NPC472009
0.6935	Remote Similarity	NPC304180
0.6935	Remote Similarity	NPC470961
0.6935	Remote Similarity	NPC179798
0.693	Remote Similarity	NPC32552
0.6923	Remote Similarity	NPC312833
0.6923	Remote Similarity	NPC473161
0.6917	Remote Similarity	NPC472747
0.6917	Remote Similarity	NPC475321
0.6917	Remote Similarity	NPC472750
0.6917	Remote Similarity	NPC475050
0.6911	Remote Similarity	NPC42662
0.6911	Remote Similarity	NPC137911
0.6911	Remote Similarity	NPC228477
0.6911	Remote Similarity	NPC15218
0.6899	Remote Similarity	NPC473145
0.6894	Remote Similarity	NPC181999
0.6894	Remote Similarity	NPC471939
0.6894	Remote Similarity	NPC198209
0.6891	Remote Similarity	NPC244456
0.6891	Remote Similarity	NPC47880
0.6891	Remote Similarity	NPC469657
0.6885	Remote Similarity	NPC475176
0.6885	Remote Similarity	NPC26617
0.6885	Remote Similarity	NPC266514
0.688	Remote Similarity	NPC191620
0.6875	Remote Similarity	NPC312561
0.6875	Remote Similarity	NPC472007
0.687	Remote Similarity	NPC67251
0.687	Remote Similarity	NPC475302
0.687	Remote Similarity	NPC120724
0.6864	Remote Similarity	NPC222303
0.686	Remote Similarity	NPC13385
0.686	Remote Similarity	NPC474741
0.6855	Remote Similarity	NPC475563
0.6855	Remote Similarity	NPC5103
0.6855	Remote Similarity	NPC206595
0.6855	Remote Similarity	NPC475134
0.685	Remote Similarity	NPC270478
0.6842	Remote Similarity	NPC158388
0.6842	Remote Similarity	NPC471940
0.6842	Remote Similarity	NPC473448
0.6842	Remote Similarity	NPC478003
0.6842	Remote Similarity	NPC478004
0.6842	Remote Similarity	NPC232426
0.6842	Remote Similarity	NPC281942
0.6838	Remote Similarity	NPC93271
0.6838	Remote Similarity	NPC472733
0.6838	Remote Similarity	NPC472734
0.6838	Remote Similarity	NPC135576
0.6833	Remote Similarity	NPC189609
0.6833	Remote Similarity	NPC320019
0.6833	Remote Similarity	NPC32577
0.6833	Remote Similarity	NPC197835
0.6833	Remote Similarity	NPC140591
0.6833	Remote Similarity	NPC473596
0.6833	Remote Similarity	NPC291500
0.6833	Remote Similarity	NPC114540
0.6833	Remote Similarity	NPC324017
0.6833	Remote Similarity	NPC303653
0.6833	Remote Similarity	NPC80781
0.6833	Remote Similarity	NPC155332
0.6829	Remote Similarity	NPC264819
0.6829	Remote Similarity	NPC322903
0.6825	Remote Similarity	NPC56448
0.6818	Remote Similarity	NPC470922
0.6818	Remote Similarity	NPC16488
0.6814	Remote Similarity	NPC472008
0.681	Remote Similarity	NPC65829
0.6807	Remote Similarity	NPC476299
0.6807	Remote Similarity	NPC474012
0.6803	Remote Similarity	NPC475802
0.6803	Remote Similarity	NPC85529
0.6803	Remote Similarity	NPC32006
0.68	Remote Similarity	NPC475480
0.68	Remote Similarity	NPC473921
0.68	Remote Similarity	NPC474315

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC315974 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	139
0.1-0.2	1084
0.2-0.3	3408
0.3-0.4	2991
0.4-0.5	1092
0.5-0.6	343
0.6-0.7	104
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6885	Remote Similarity	NPD7899	Clinical (unspecified phase)
0.6846	Remote Similarity	NPD6291	Clinical (unspecified phase)
0.6797	Remote Similarity	NPD7115	Discovery
0.6783	Remote Similarity	NPD4810	Clinical (unspecified phase)
0.6754	Remote Similarity	NPD5370	Suspended
0.6583	Remote Similarity	NPD4225	Approved
0.6581	Remote Similarity	NPD5779	Approved
0.6581	Remote Similarity	NPD5778	Approved
0.6552	Remote Similarity	NPD6698	Approved
0.6552	Remote Similarity	NPD46	Approved
0.6538	Remote Similarity	NPD6317	Approved
0.6535	Remote Similarity	NPD6401	Clinical (unspecified phase)
0.6496	Remote Similarity	NPD7983	Approved
0.6471	Remote Similarity	NPD1698	Clinical (unspecified phase)
0.6466	Remote Similarity	NPD6101	Approved
0.6466	Remote Similarity	NPD8515	Approved
0.6466	Remote Similarity	NPD5764	Clinical (unspecified phase)
0.6466	Remote Similarity	NPD8517	Approved
0.6466	Remote Similarity	NPD8513	Phase 3
0.6466	Remote Similarity	NPD8516	Approved
0.641	Remote Similarity	NPD5785	Approved
0.641	Remote Similarity	NPD7838	Discovery
0.6403	Remote Similarity	NPD7260	Phase 2
0.6387	Remote Similarity	NPD5282	Discontinued
0.6371	Remote Similarity	NPD6052	Approved
0.6357	Remote Similarity	NPD8297	Approved
0.6356	Remote Similarity	NPD6411	Approved
0.6328	Remote Similarity	NPD6371	Approved
0.6299	Remote Similarity	NPD6686	Approved
0.6288	Remote Similarity	NPD7505	Discontinued
0.6279	Remote Similarity	NPD8413	Clinical (unspecified phase)
0.6269	Remote Similarity	NPD6319	Approved
0.6261	Remote Similarity	NPD5363	Approved
0.6241	Remote Similarity	NPD6845	Suspended
0.6232	Remote Similarity	NPD8074	Phase 3
0.6231	Remote Similarity	NPD6053	Discontinued
0.623	Remote Similarity	NPD6083	Phase 2
0.623	Remote Similarity	NPD6084	Phase 2
0.6214	Remote Similarity	NPD6085	Phase 2
0.6214	Remote Similarity	NPD5740	Clinical (unspecified phase)
0.6207	Remote Similarity	NPD6422	Discontinued
0.6204	Remote Similarity	NPD7492	Approved
0.6202	Remote Similarity	NPD5135	Approved
0.6202	Remote Similarity	NPD5134	Clinical (unspecified phase)
0.6195	Remote Similarity	NPD5369	Approved
0.6179	Remote Similarity	NPD5696	Approved
0.6179	Remote Similarity	NPD8029	Clinical (unspecified phase)
0.6172	Remote Similarity	NPD7320	Approved
0.6172	Remote Similarity	NPD6899	Approved
0.6172	Remote Similarity	NPD6881	Approved
0.6159	Remote Similarity	NPD6616	Approved
0.6154	Remote Similarity	NPD6650	Approved
0.6154	Remote Similarity	NPD6649	Approved
0.6148	Remote Similarity	NPD6054	Approved
0.6143	Remote Similarity	NPD7319	Approved
0.6142	Remote Similarity	NPD6402	Approved
0.6142	Remote Similarity	NPD5739	Approved
0.6142	Remote Similarity	NPD6675	Approved
0.6142	Remote Similarity	NPD7128	Approved
0.614	Remote Similarity	NPD4270	Approved
0.614	Remote Similarity	NPD4269	Approved
0.6131	Remote Similarity	NPD6067	Discontinued
0.6124	Remote Similarity	NPD6372	Approved
0.6124	Remote Similarity	NPD6373	Approved
0.6124	Remote Similarity	NPD4061	Clinical (unspecified phase)
0.6121	Remote Similarity	NPD1694	Approved
0.6115	Remote Similarity	NPD7078	Approved
0.6111	Remote Similarity	NPD4754	Approved
0.6107	Remote Similarity	NPD6882	Approved
0.6094	Remote Similarity	NPD5697	Approved
0.6087	Remote Similarity	NPD5362	Discontinued
0.6087	Remote Similarity	NPD7154	Phase 3
0.608	Remote Similarity	NPD5344	Discontinued
0.6077	Remote Similarity	NPD7290	Approved
0.6077	Remote Similarity	NPD7102	Approved
0.6077	Remote Similarity	NPD6883	Approved
0.6071	Remote Similarity	NPD7736	Approved
0.6069	Remote Similarity	NPD7966	Clinical (unspecified phase)
0.6068	Remote Similarity	NPD5786	Approved
0.6066	Remote Similarity	NPD5695	Phase 3
0.6061	Remote Similarity	NPD4632	Approved
0.6058	Remote Similarity	NPD6370	Approved
0.605	Remote Similarity	NPD7285	Clinical (unspecified phase)
0.6048	Remote Similarity	NPD7638	Approved
0.6047	Remote Similarity	NPD5345	Clinical (unspecified phase)
0.6047	Remote Similarity	NPD6011	Approved
0.6043	Remote Similarity	NPD7507	Approved
0.6033	Remote Similarity	NPD6399	Phase 3
0.6031	Remote Similarity	NPD6847	Approved
0.6031	Remote Similarity	NPD6617	Approved
0.6031	Remote Similarity	NPD8130	Phase 1
0.6031	Remote Similarity	NPD6869	Approved
0.6029	Remote Similarity	NPD6059	Approved
0.6016	Remote Similarity	NPD7839	Suspended
0.6	Remote Similarity	NPD6014	Approved
0.6	Remote Similarity	NPD6648	Approved
0.6	Remote Similarity	NPD5209	Approved
0.6	Remote Similarity	NPD8293	Discontinued
0.6	Remote Similarity	NPD4752	Clinical (unspecified phase)
0.6	Remote Similarity	NPD4800	Clinical (unspecified phase)
0.6	Remote Similarity	NPD7640	Approved
0.6	Remote Similarity	NPD6013	Approved
0.6	Remote Similarity	NPD7639	Approved
0.6	Remote Similarity	NPD6012	Approved
0.5985	Remote Similarity	NPD6015	Approved
0.5985	Remote Similarity	NPD6016	Approved
0.5985	Remote Similarity	NPD8444	Approved
0.5984	Remote Similarity	NPD7748	Approved
0.5982	Remote Similarity	NPD4756	Discovery
0.5969	Remote Similarity	NPD5701	Approved
0.5966	Remote Similarity	NPD5737	Approved
0.5966	Remote Similarity	NPD6672	Approved
0.5965	Remote Similarity	NPD8259	Clinical (unspecified phase)
0.5965	Remote Similarity	NPD4252	Approved
0.5954	Remote Similarity	NPD5955	Clinical (unspecified phase)
0.595	Remote Similarity	NPD5693	Phase 1
0.595	Remote Similarity	NPD7637	Suspended
0.595	Remote Similarity	NPD5694	Approved
0.595	Remote Similarity	NPD6050	Approved
0.595	Remote Similarity	NPD7515	Phase 2
0.5946	Remote Similarity	NPD8039	Approved
0.5942	Remote Similarity	NPD5988	Approved
0.5935	Remote Similarity	NPD4629	Approved
0.5935	Remote Similarity	NPD5210	Approved
0.5932	Remote Similarity	NPD5279	Phase 3
0.5912	Remote Similarity	NPD7299	Clinical (unspecified phase)
0.5909	Remote Similarity	NPD7116	Clinical (unspecified phase)
0.5899	Remote Similarity	NPD8328	Phase 3
0.587	Remote Similarity	NPD7503	Approved
0.5868	Remote Similarity	NPD5692	Phase 3
0.5868	Remote Similarity	NPD5207	Approved
0.5847	Remote Similarity	NPD1696	Phase 3
0.584	Remote Similarity	NPD7902	Approved
0.5833	Remote Similarity	NPD6903	Approved
0.5833	Remote Similarity	NPD4634	Approved
0.582	Remote Similarity	NPD5281	Approved
0.582	Remote Similarity	NPD5284	Approved
0.5812	Remote Similarity	NPD6110	Phase 1
0.5809	Remote Similarity	NPD6009	Approved
0.5798	Remote Similarity	NPD6684	Approved
0.5798	Remote Similarity	NPD6409	Approved
0.5798	Remote Similarity	NPD7146	Approved
0.5798	Remote Similarity	NPD7334	Approved
0.5798	Remote Similarity	NPD5330	Approved
0.5798	Remote Similarity	NPD7521	Approved
0.5794	Remote Similarity	NPD5290	Discontinued
0.5789	Remote Similarity	NPD5784	Clinical (unspecified phase)
0.5786	Remote Similarity	NPD7604	Phase 2
0.5785	Remote Similarity	NPD4753	Phase 2
0.5785	Remote Similarity	NPD6080	Approved
0.5785	Remote Similarity	NPD6673	Approved
0.5785	Remote Similarity	NPD6904	Approved
0.5781	Remote Similarity	NPD5211	Phase 2
0.5766	Remote Similarity	NPD6335	Approved
0.5766	Remote Similarity	NPD7328	Approved
0.5766	Remote Similarity	NPD7327	Approved
0.5763	Remote Similarity	NPD6400	Clinical (unspecified phase)
0.5763	Remote Similarity	NPD4786	Approved
0.576	Remote Similarity	NPD5221	Approved
0.576	Remote Similarity	NPD5222	Approved
0.576	Remote Similarity	NPD4792	Clinical (unspecified phase)
0.576	Remote Similarity	NPD5220	Clinical (unspecified phase)
0.5755	Remote Similarity	NPD5983	Phase 2
0.5755	Remote Similarity	NPD8033	Approved
0.575	Remote Similarity	NPD4250	Approved
0.575	Remote Similarity	NPD4251	Approved
0.5748	Remote Similarity	NPD5285	Approved
0.5748	Remote Similarity	NPD4696	Approved
0.5748	Remote Similarity	NPD5286	Approved
0.5735	Remote Similarity	NPD6868	Approved
0.5734	Remote Similarity	NPD6033	Approved
0.5731	Remote Similarity	NPD6764	Approved
0.5731	Remote Similarity	NPD6765	Approved
0.5726	Remote Similarity	NPD6435	Approved
0.5726	Remote Similarity	NPD3667	Approved
0.5725	Remote Similarity	NPD7519	Approved
0.5725	Remote Similarity	NPD5954	Clinical (unspecified phase)
0.5725	Remote Similarity	NPD7518	Approved
0.5725	Remote Similarity	NPD6412	Phase 2
0.5725	Remote Similarity	NPD7101	Approved
0.5725	Remote Similarity	NPD7516	Approved
0.5725	Remote Similarity	NPD7100	Approved
0.5725	Remote Similarity	NPD7517	Approved
0.5714	Remote Similarity	NPD2067	Discontinued
0.5714	Remote Similarity	NPD5173	Approved
0.5714	Remote Similarity	NPD6082	Clinical (unspecified phase)
0.5714	Remote Similarity	NPD7625	Phase 1
0.5714	Remote Similarity	NPD4755	Approved
0.5704	Remote Similarity	NPD8273	Phase 1
0.5704	Remote Similarity	NPD6336	Discontinued
0.5703	Remote Similarity	NPD5223	Approved
0.5702	Remote Similarity	NPD7513	Clinical (unspecified phase)
0.5695	Remote Similarity	NPD7305	Phase 1
0.5693	Remote Similarity	NPD7500	Approved
0.5692	Remote Similarity	NPD5141	Approved
0.5691	Remote Similarity	NPD6079	Approved
0.569	Remote Similarity	NPD4822	Approved
0.569	Remote Similarity	NPD4819	Approved
0.569	Remote Similarity	NPD4820	Approved
0.569	Remote Similarity	NPD4821	Approved

Structure

CID315974 OpenBabel06191716132D 40 43 0 0 1 0 0 0 0 0999 V2000 5.7213 -2.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0815 2.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0815 0.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2926 4.1222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2620 4.3677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4554 3.5753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2586 4.2851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3860 0.3539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5506 1.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9101 -0.5255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8412 2.7861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1744 3.8834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3860 2.3267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3495 2.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3495 0.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0326 -2.6604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1744 -1.2028 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2155 1.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2155 0.8403 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5165 1.8403 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.9101 3.2061 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.2620 -1.6871 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2586 -1.6045 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4554 -0.8947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2926 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6184 -2.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6451 -2.5268 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8412 -0.1055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9064 -3.7139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4695 -0.8675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5165 0.8403 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.6992 3.8203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8909 -2.3574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3038 -2.0280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0382 -0.5815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2210 -4.4421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8797 -3.9433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0542 -1.7194 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 3.8874 -3.1794 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 13 1 0 0 0 0 10 17 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 13 21 1 0 0 0 0 14 18 2 0 0 0 0 14 20 1 0 0 0 0 15 19 1 0 0 0 0 15 31 1 0 0 0 0 16 22 1 0 0 0 0 16 40 1 0 0 0 0 17 23 1 0 0 0 0 18 19 1 0 0 0 0 20 31 1 0 0 0 0 21 32 1 0 0 0 0 22 23 1 0 0 0 0 22 25 1 0 0 0 0 23 27 1 0 0 0 0 24 25 1 0 0 0 0 24 28 2 0 0 0 0 24 30 1 0 0 0 0 25 33 2 0 0 0 0 26 27 1 0 0 0 0 26 29 1 0 0 0 0 26 34 2 0 0 0 0 27 40 1 0 0 0 0 28 31 1 0 0 0 0 28 35 1 0 0 0 0 29 36 1 0 0 0 0 29 37 2 0 0 0 0 30 38 2 0 0 0 0 30 39 1 0 0 0 0 31 39 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	54695534
ChEMBL	CHEMBL3576924
ZINC

Physicochemical Properties

Molecular Weight:	570.23
ALogP:	1.026
MLogP:	3.88
XLogP:	3.732
# Rotatable Bonds:	8
Polar Surface Area:	163.5
# H-Bond Aceptor:	8
# H-Bond Donor:	3
# Rings:	4
# Heavy Atoms:	40

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