NPASS Natural Product

Natural Product: NPC198904

Natural Product ID:	NPC198904
Common Name:	3-Beta-19-Diacetoxyspongia-13(16),14-Diene
IUPAC Name:	[(3bR,5aR,6S,7S,9aR,9bR)-7-acetyloxy-3b,6,9a-trimethyl-5,5a,7,8,9,9b,10,11-octahydro-4H-naphtho[2,1-e][2]benzofuran-6-yl]methyl acetate
Synonyms:
Molecular Formula:	C24H34O5
Standard InCHIKey:	WTBDNHCIGRRPJK-JGQJCFNXSA-N
Standard InCHI:	InChI=1S/C24H34O5/c1-15(25)28-14-24(5)20-8-10-22(3)18-13-27-12-17(18)6-7-19(22)23(20,4)11-9-21(24)29-16(2)26/h12-13,19-21H,6-11,14H2,1-5H3/t19-,20+,21-,22-,23+,24+/m0/s1
Canonical SMILES:	CC(=O)OC[C@@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2CCc2c1coc2)C)C)OC(=O)C
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
NPO33376	Spongia sp.	Species	Spongiidae	Eukaryota				PMID[17567172]

Biological Activity

Activity Type	# Activity
Others	1

Activity Type	# Activity
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		Activity	=	130	%	13678412

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 NPC198904 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	207
0.1-0.2	1022
0.2-0.3	1895
0.3-0.4	3817
0.4-0.5	7362
0.5-0.6	9488
0.6-0.7	6271
0.7-0.8	641
0.8-0.85	149
0.85-0.9	28
0.9-0.95	9
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9421	High Similarity	NPC36255
0.935	High Similarity	NPC230979
0.9268	High Similarity	NPC83115
0.9231	High Similarity	NPC310043
0.9154	High Similarity	NPC214572
0.9113	High Similarity	NPC130275
0.9055	High Similarity	NPC223063
0.9055	High Similarity	NPC120836
0.9008	High Similarity	NPC212918
0.8881	High Similarity	NPC56197
0.8832	High Similarity	NPC41182
0.8797	High Similarity	NPC307401
0.874	High Similarity	NPC179354
0.874	High Similarity	NPC303010
0.873	High Similarity	NPC272899
0.873	High Similarity	NPC16922
0.8682	High Similarity	NPC476917
0.8682	High Similarity	NPC327527
0.8672	High Similarity	NPC74612
0.8667	High Similarity	NPC202260
0.8661	High Similarity	NPC178382
0.8657	High Similarity	NPC4764
0.8626	High Similarity	NPC298190
0.8623	High Similarity	NPC238843
0.8623	High Similarity	NPC199044
0.8613	High Similarity	NPC121158
0.8593	High Similarity	NPC476943
0.8571	High Similarity	NPC216755
0.8571	High Similarity	NPC71821
0.855	High Similarity	NPC476925
0.8527	High Similarity	NPC46536
0.8527	High Similarity	NPC138139
0.8521	High Similarity	NPC212257
0.8519	High Similarity	NPC470742
0.8519	High Similarity	NPC310830
0.8507	High Similarity	NPC476947
0.85	High Similarity	NPC471292
0.8496	Intermediate Similarity	NPC293253
0.8489	Intermediate Similarity	NPC476944
0.8485	Intermediate Similarity	NPC61788
0.8485	Intermediate Similarity	NPC89133
0.8478	Intermediate Similarity	NPC20578
0.8478	Intermediate Similarity	NPC62103
0.844	Intermediate Similarity	NPC255414
0.844	Intermediate Similarity	NPC471174
0.8433	Intermediate Similarity	NPC471998
0.8429	Intermediate Similarity	NPC56731
0.8403	Intermediate Similarity	NPC472672
0.8397	Intermediate Similarity	NPC207294
0.8397	Intermediate Similarity	NPC477040
0.8397	Intermediate Similarity	NPC112706
0.8392	Intermediate Similarity	NPC469335
0.8392	Intermediate Similarity	NPC476122
0.8392	Intermediate Similarity	NPC477404
0.8392	Intermediate Similarity	NPC196864
0.8392	Intermediate Similarity	NPC470997
0.8392	Intermediate Similarity	NPC159927
0.837	Intermediate Similarity	NPC92941
0.8369	Intermediate Similarity	NPC262198
0.8369	Intermediate Similarity	NPC62799
0.8358	Intermediate Similarity	NPC218838
0.8357	Intermediate Similarity	NPC142113
0.8357	Intermediate Similarity	NPC251865
0.8345	Intermediate Similarity	NPC302054
0.8345	Intermediate Similarity	NPC237259
0.8345	Intermediate Similarity	NPC98206
0.8345	Intermediate Similarity	NPC34421
0.8345	Intermediate Similarity	NPC253201
0.8333	Intermediate Similarity	NPC67003
0.8322	Intermediate Similarity	NPC470790
0.8322	Intermediate Similarity	NPC471001
0.8322	Intermediate Similarity	NPC125182
0.8322	Intermediate Similarity	NPC69647
0.8322	Intermediate Similarity	NPC470791
0.8322	Intermediate Similarity	NPC472654
0.8322	Intermediate Similarity	NPC234494
0.8321	Intermediate Similarity	NPC220094
0.8321	Intermediate Similarity	NPC471996
0.8321	Intermediate Similarity	NPC83178
0.8321	Intermediate Similarity	NPC236532
0.831	Intermediate Similarity	NPC470941
0.831	Intermediate Similarity	NPC221809
0.8309	Intermediate Similarity	NPC146872
0.8286	Intermediate Similarity	NPC476946
0.8286	Intermediate Similarity	NPC205071
0.8284	Intermediate Similarity	NPC471995
0.8284	Intermediate Similarity	NPC471817
0.8281	Intermediate Similarity	NPC97566
0.8276	Intermediate Similarity	NPC469503
0.8276	Intermediate Similarity	NPC121615
0.8276	Intermediate Similarity	NPC294511
0.8276	Intermediate Similarity	NPC476201
0.8276	Intermediate Similarity	NPC33938
0.8273	Intermediate Similarity	NPC20500
0.8264	Intermediate Similarity	NPC156189
0.8258	Intermediate Similarity	NPC477966
0.8258	Intermediate Similarity	NPC477123
0.8252	Intermediate Similarity	NPC93666
0.8252	Intermediate Similarity	NPC19747
0.8248	Intermediate Similarity	NPC42400
0.8239	Intermediate Similarity	NPC346
0.8239	Intermediate Similarity	NPC233763
0.8231	Intermediate Similarity	NPC107646
0.8231	Intermediate Similarity	NPC41880
0.8219	Intermediate Similarity	NPC30222
0.8219	Intermediate Similarity	NPC282445
0.8219	Intermediate Similarity	NPC178932
0.8207	Intermediate Similarity	NPC272590
0.8207	Intermediate Similarity	NPC18135
0.8195	Intermediate Similarity	NPC59502
0.8194	Intermediate Similarity	NPC211625
0.8194	Intermediate Similarity	NPC95526
0.8194	Intermediate Similarity	NPC195325
0.8176	Intermediate Similarity	NPC469847
0.8176	Intermediate Similarity	NPC195954
0.8176	Intermediate Similarity	NPC88007
0.8176	Intermediate Similarity	NPC194499
0.8169	Intermediate Similarity	NPC290038
0.8169	Intermediate Similarity	NPC5676
0.8169	Intermediate Similarity	NPC185456
0.8163	Intermediate Similarity	NPC35000
0.8163	Intermediate Similarity	NPC469336
0.8163	Intermediate Similarity	NPC476262
0.8163	Intermediate Similarity	NPC25351
0.8163	Intermediate Similarity	NPC469850
0.8156	Intermediate Similarity	NPC267632
0.8156	Intermediate Similarity	NPC223415
0.8156	Intermediate Similarity	NPC103134
0.8156	Intermediate Similarity	NPC243577
0.8151	Intermediate Similarity	NPC308205
0.8151	Intermediate Similarity	NPC322546
0.8151	Intermediate Similarity	NPC246164
0.8151	Intermediate Similarity	NPC182427
0.8151	Intermediate Similarity	NPC29695
0.8138	Intermediate Similarity	NPC228842
0.8138	Intermediate Similarity	NPC472298
0.8129	Intermediate Similarity	NPC474722
0.8129	Intermediate Similarity	NPC90953
0.8125	Intermediate Similarity	NPC471007
0.8121	Intermediate Similarity	NPC474611
0.812	Intermediate Similarity	NPC329707
0.812	Intermediate Similarity	NPC477039
0.8112	Intermediate Similarity	NPC470999
0.8108	Intermediate Similarity	NPC126723
0.8108	Intermediate Similarity	NPC104736
0.8108	Intermediate Similarity	NPC209364
0.8106	Intermediate Similarity	NPC23086
0.8095	Intermediate Similarity	NPC150895
0.8088	Intermediate Similarity	NPC470740
0.8085	Intermediate Similarity	NPC52412
0.8085	Intermediate Similarity	NPC263337
0.8077	Intermediate Similarity	NPC317217
0.8069	Intermediate Similarity	NPC470998
0.8067	Intermediate Similarity	NPC8389
0.8067	Intermediate Similarity	NPC335761
0.8067	Intermediate Similarity	NPC475381
0.806	Intermediate Similarity	NPC208389
0.8056	Intermediate Similarity	NPC302987
0.8054	Intermediate Similarity	NPC167142
0.8054	Intermediate Similarity	NPC472283
0.8054	Intermediate Similarity	NPC7059
0.8054	Intermediate Similarity	NPC304692
0.8054	Intermediate Similarity	NPC249021
0.8054	Intermediate Similarity	NPC472772
0.8054	Intermediate Similarity	NPC286722
0.8047	Intermediate Similarity	NPC243704
0.8043	Intermediate Similarity	NPC46896
0.8041	Intermediate Similarity	NPC141538
0.8041	Intermediate Similarity	NPC296807
0.8041	Intermediate Similarity	NPC92979
0.8041	Intermediate Similarity	NPC155939
0.8031	Intermediate Similarity	NPC59035
0.8031	Intermediate Similarity	NPC79202
0.8028	Intermediate Similarity	NPC470273
0.8028	Intermediate Similarity	NPC470741
0.8027	Intermediate Similarity	NPC471002
0.8027	Intermediate Similarity	NPC268905
0.8027	Intermediate Similarity	NPC475777
0.8014	Intermediate Similarity	NPC46551
0.8013	Intermediate Similarity	NPC470792
0.8013	Intermediate Similarity	NPC68848
0.8013	Intermediate Similarity	NPC470939
0.8013	Intermediate Similarity	NPC79571
0.8	Intermediate Similarity	NPC307383
0.8	Intermediate Similarity	NPC475295
0.8	Intermediate Similarity	NPC473473
0.7973	Intermediate Similarity	NPC57998
0.7973	Intermediate Similarity	NPC114880
0.7973	Intermediate Similarity	NPC44606
0.7972	Intermediate Similarity	NPC84479
0.7961	Intermediate Similarity	NPC476197
0.7961	Intermediate Similarity	NPC39986
0.7961	Intermediate Similarity	NPC475039
0.7961	Intermediate Similarity	NPC302369
0.7961	Intermediate Similarity	NPC14499
0.7961	Intermediate Similarity	NPC469846
0.7961	Intermediate Similarity	NPC134254
0.7961	Intermediate Similarity	NPC476035
0.7959	Intermediate Similarity	NPC291150
0.7959	Intermediate Similarity	NPC471000

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC198904 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	217
0.1-0.2	906
0.2-0.3	1782
0.3-0.4	2646
0.4-0.5	2066
0.5-0.6	1221
0.6-0.7	301
0.7-0.8	22
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
0.7919	Intermediate Similarity	NPD5761	Phase 2
0.7919	Intermediate Similarity	NPD5760	Phase 2
0.7568	Intermediate Similarity	NPD6273	Approved
0.75	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD8032	Phase 2
0.7484	Intermediate Similarity	NPD5537	Clinical (unspecified phase)
0.719	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7186	Intermediate Similarity	NPD8434	Phase 2
0.7163	Intermediate Similarity	NPD6832	Phase 2
0.7114	Intermediate Similarity	NPD4628	Phase 3
0.7114	Intermediate Similarity	NPD7003	Approved
0.7091	Intermediate Similarity	NPD6764	Approved
0.7091	Intermediate Similarity	NPD6765	Approved
0.7083	Intermediate Similarity	NPD4140	Approved
0.707	Intermediate Similarity	NPD5616	Clinical (unspecified phase)
0.705	Intermediate Similarity	NPD5327	Phase 3
0.7039	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7034	Intermediate Similarity	NPD6355	Discontinued
0.7027	Intermediate Similarity	NPD1471	Phase 3
0.7027	Intermediate Similarity	NPD2346	Discontinued
0.7007	Intermediate Similarity	NPD2799	Discontinued
0.7	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.6968	Remote Similarity	NPD7458	Discontinued
0.6966	Remote Similarity	NPD4307	Phase 2
0.6966	Remote Similarity	NPD2979	Phase 3
0.6959	Remote Similarity	NPD2438	Suspended
0.6957	Remote Similarity	NPD8127	Discontinued
0.695	Remote Similarity	NPD3266	Approved
0.695	Remote Similarity	NPD2797	Approved
0.695	Remote Similarity	NPD3267	Approved
0.6934	Remote Similarity	NPD5585	Approved
0.6933	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD6785	Approved
0.6923	Remote Similarity	NPD6784	Approved
0.6908	Remote Similarity	NPD7236	Approved
0.6906	Remote Similarity	NPD1281	Approved
0.6899	Remote Similarity	NPD7819	Suspended
0.6892	Remote Similarity	NPD3748	Approved
0.6887	Remote Similarity	NPD4110	Phase 3
0.6887	Remote Similarity	NPD4109	Clinical (unspecified phase)
0.6884	Remote Similarity	NPD3412	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD5952	Clinical (unspecified phase)
0.6857	Remote Similarity	NPD3972	Approved
0.6839	Remote Similarity	NPD920	Approved
0.6828	Remote Similarity	NPD1699	Clinical (unspecified phase)
0.6828	Remote Similarity	NPD2313	Discontinued
0.6828	Remote Similarity	NPD3268	Approved
0.6828	Remote Similarity	NPD6798	Discontinued
0.6818	Remote Similarity	NPD2533	Approved
0.6818	Remote Similarity	NPD2532	Approved
0.6818	Remote Similarity	NPD2534	Approved
0.6812	Remote Similarity	NPD5691	Approved
0.6803	Remote Similarity	NPD1899	Clinical (unspecified phase)
0.6797	Remote Similarity	NPD643	Clinical (unspecified phase)
0.6786	Remote Similarity	NPD1547	Clinical (unspecified phase)
0.6781	Remote Similarity	NPD6663	Approved
0.6779	Remote Similarity	NPD4308	Phase 3
0.6767	Remote Similarity	NPD2181	Clinical (unspecified phase)
0.6763	Remote Similarity	NPD17	Approved
0.6761	Remote Similarity	NPD1283	Approved
0.6761	Remote Similarity	NPD1876	Approved
0.6759	Remote Similarity	NPD7095	Approved
0.6736	Remote Similarity	NPD5736	Approved
0.6733	Remote Similarity	NPD2796	Approved
0.6733	Remote Similarity	NPD2935	Discontinued
0.6733	Remote Similarity	NPD2531	Phase 2
0.6711	Remote Similarity	NPD1243	Approved
0.671	Remote Similarity	NPD642	Clinical (unspecified phase)
0.6709	Remote Similarity	NPD6599	Discontinued
0.6708	Remote Similarity	NPD7768	Phase 2
0.669	Remote Similarity	NPD4359	Approved
0.6689	Remote Similarity	NPD6002	Phase 3
0.6689	Remote Similarity	NPD6006	Clinical (unspecified phase)
0.6689	Remote Similarity	NPD6003	Clinical (unspecified phase)
0.6689	Remote Similarity	NPD6004	Phase 3
0.6689	Remote Similarity	NPD6005	Phase 3
0.6688	Remote Similarity	NPD7239	Suspended
0.6687	Remote Similarity	NPD7096	Clinical (unspecified phase)
0.6686	Remote Similarity	NPD6559	Discontinued
0.6667	Remote Similarity	NPD5535	Approved
0.6667	Remote Similarity	NPD6233	Phase 2
0.6667	Remote Similarity	NPD8166	Discontinued
0.6667	Remote Similarity	NPD3750	Approved
0.6667	Remote Similarity	NPD2798	Approved
0.6647	Remote Similarity	NPD7893	Clinical (unspecified phase)
0.6646	Remote Similarity	NPD8443	Clinical (unspecified phase)
0.6646	Remote Similarity	NPD3226	Approved
0.6626	Remote Similarity	NPD919	Approved
0.6625	Remote Similarity	NPD37	Approved
0.6623	Remote Similarity	NPD6100	Approved
0.6623	Remote Similarity	NPD6099	Approved
0.6623	Remote Similarity	NPD4476	Approved
0.6623	Remote Similarity	NPD4477	Approved
0.6623	Remote Similarity	NPD1551	Phase 2
0.662	Remote Similarity	NPD1608	Approved
0.6618	Remote Similarity	NPD1241	Discontinued
0.6607	Remote Similarity	NPD5844	Phase 1
0.6606	Remote Similarity	NPD6808	Phase 2
0.6605	Remote Similarity	NPD4966	Approved
0.6605	Remote Similarity	NPD4965	Approved
0.6605	Remote Similarity	NPD4967	Phase 2
0.66	Remote Similarity	NPD7097	Phase 1
0.6599	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.6599	Remote Similarity	NPD3764	Approved
0.6585	Remote Similarity	NPD5494	Approved
0.6579	Remote Similarity	NPD2344	Approved
0.6579	Remote Similarity	NPD5763	Approved
0.6579	Remote Similarity	NPD5762	Approved
0.6577	Remote Similarity	NPD4622	Approved
0.6577	Remote Similarity	NPD4618	Approved
0.6577	Remote Similarity	NPD1933	Approved
0.6577	Remote Similarity	NPD5735	Approved
0.6571	Remote Similarity	NPD1651	Approved
0.6564	Remote Similarity	NPD7075	Discontinued
0.6564	Remote Similarity	NPD3749	Approved
0.6562	Remote Similarity	NPD6677	Suspended
0.6562	Remote Similarity	NPD7411	Suspended
0.6554	Remote Similarity	NPD4870	Approved
0.6552	Remote Similarity	NPD1019	Discontinued
0.6547	Remote Similarity	NPD7644	Approved
0.6536	Remote Similarity	NPD2897	Discontinued
0.6536	Remote Similarity	NPD970	Clinical (unspecified phase)
0.6533	Remote Similarity	NPD6353	Approved
0.6531	Remote Similarity	NPD7008	Discontinued
0.6525	Remote Similarity	NPD4626	Approved
0.6525	Remote Similarity	NPD1778	Approved
0.6524	Remote Similarity	NPD6234	Discontinued
0.6519	Remote Similarity	NPD6980	Clinical (unspecified phase)
0.6516	Remote Similarity	NPD3887	Approved
0.651	Remote Similarity	NPD4060	Phase 1
0.6506	Remote Similarity	NPD7229	Phase 3
0.6503	Remote Similarity	NPD9717	Approved
0.6503	Remote Similarity	NPD4868	Clinical (unspecified phase)
0.65	Remote Similarity	NPD1894	Discontinued
0.6494	Remote Similarity	NPD2800	Approved
0.649	Remote Similarity	NPD5688	Approved
0.649	Remote Similarity	NPD5689	Approved
0.6486	Remote Similarity	NPD7985	Registered
0.6483	Remote Similarity	NPD1203	Approved
0.6479	Remote Similarity	NPD3496	Discontinued
0.6474	Remote Similarity	NPD7440	Discontinued
0.646	Remote Similarity	NPD6873	Phase 2
0.6454	Remote Similarity	NPD3024	Approved
0.6454	Remote Similarity	NPD3025	Approved
0.6447	Remote Similarity	NPD7033	Discontinued
0.6446	Remote Similarity	NPD6959	Discontinued
0.6434	Remote Similarity	NPD1611	Approved
0.6433	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.6433	Remote Similarity	NPD6799	Approved
0.6429	Remote Similarity	NPD4534	Discontinued
0.6424	Remote Similarity	NPD6653	Approved
0.6423	Remote Similarity	NPD6858	Approved
0.6423	Remote Similarity	NPD7094	Approved
0.642	Remote Similarity	NPD6801	Discontinued
0.6416	Remote Similarity	NPD8312	Approved
0.6416	Remote Similarity	NPD8313	Approved
0.6415	Remote Similarity	NPD7427	Discontinued
0.641	Remote Similarity	NPD2309	Approved
0.6398	Remote Similarity	NPD7028	Phase 2
0.6392	Remote Similarity	NPD4378	Clinical (unspecified phase)
0.6392	Remote Similarity	NPD7446	Clinical (unspecified phase)
0.6391	Remote Similarity	NPD7473	Discontinued
0.638	Remote Similarity	NPD8455	Phase 2
0.638	Remote Similarity	NPD2393	Clinical (unspecified phase)
0.6376	Remote Similarity	NPD411	Approved
0.637	Remote Similarity	NPD2182	Approved
0.637	Remote Similarity	NPD6362	Approved
0.6364	Remote Similarity	NPD7457	Clinical (unspecified phase)
0.6364	Remote Similarity	NPD1550	Clinical (unspecified phase)
0.6364	Remote Similarity	NPD1552	Clinical (unspecified phase)
0.6364	Remote Similarity	NPD7693	Approved
0.6364	Remote Similarity	NPD3023	Approved
0.6364	Remote Similarity	NPD3026	Approved
0.6358	Remote Similarity	NPD5890	Approved
0.6358	Remote Similarity	NPD5124	Phase 1
0.6358	Remote Similarity	NPD5889	Approved
0.6358	Remote Similarity	NPD5123	Clinical (unspecified phase)
0.6353	Remote Similarity	NPD7177	Discontinued
0.6353	Remote Similarity	NPD7228	Approved
0.6352	Remote Similarity	NPD7314	Clinical (unspecified phase)
0.6351	Remote Similarity	NPD2614	Approved
0.6347	Remote Similarity	NPD7199	Phase 2
0.6346	Remote Similarity	NPD7982	Clinical (unspecified phase)
0.6343	Remote Similarity	NPD3134	Approved
0.6343	Remote Similarity	NPD8055	Clinical (unspecified phase)
0.6341	Remote Similarity	NPD3817	Phase 2
0.6333	Remote Similarity	NPD4062	Phase 3
0.6331	Remote Similarity	NPD7852	Clinical (unspecified phase)
0.6331	Remote Similarity	NPD5951	Approved
0.6327	Remote Similarity	NPD6007	Clinical (unspecified phase)
0.6323	Remote Similarity	NPD1549	Phase 2
0.6323	Remote Similarity	NPD5958	Discontinued
0.6319	Remote Similarity	NPD6287	Discontinued
0.6319	Remote Similarity	NPD6280	Approved
0.6319	Remote Similarity	NPD6279	Approved
0.6316	Remote Similarity	NPD6651	Approved
0.6312	Remote Similarity	NPD5403	Approved
0.631	Remote Similarity	NPD5710	Approved
0.631	Remote Similarity	NPD5711	Approved
0.631	Remote Similarity	NPD6232	Discontinued

Structure

NPC198904 OpenBabel07101719252D 29 32 0 0 1 0 0 0 0 0999 V2000 1.5000 0.8660 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 3.4641 -1.0000 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 0.5000 0.8660 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 1.7321 -3.0000 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 -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 4.4152 -3.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 -1.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 1.7321 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 3.4641 -3.0000 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 1.7321 -2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0029 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.7321 0.0000 O 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 1 15 1 0 0 0 0 2 16 1 0 0 0 0 6 7 1 0 0 0 0 6 17 1 0 0 0 0 7 19 1 0 0 0 0 8 10 1 0 0 0 0 8 20 1 0 0 0 0 9 11 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 17 2 0 0 0 0 12 27 1 0 0 0 0 13 18 2 0 0 0 0 13 27 1 0 0 0 0 14 24 1 0 0 0 0 14 28 1 0 0 0 0 15 25 2 0 0 0 0 15 28 1 0 0 0 0 16 26 2 0 0 0 0 16 29 1 0 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 19 22 1 6 0 0 0 19 23 1 0 0 0 0 20 23 1 6 0 0 0 20 24 1 0 0 0 0 21 24 1 6 0 0 0 21 29 1 0 0 0 0 22 3 1 6 0 0 0 23 4 1 6 0 0 0 24 5 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	16756551
ChEMBL	CHEMBL229202
ZINC

Physicochemical Properties

Molecular Weight:	402.24
ALogP:	0.6099
MLogP:	3.55
XLogP:	5.835
# Rotatable Bonds:	10
Polar Surface Area:	65.74
# H-Bond Aceptor:	4
# H-Bond Donor:	0
# Rings:	4
# Heavy Atoms:	29

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