NPASS Natural Product

Natural Product: NPC90245

Natural Product ID:	NPC90245
Common Name:	Hamigeran D
IUPAC Name:
Synonyms:	Hamigeran D
Molecular Formula:	C21H26BrNO2
Standard InCHIKey:	GZVNTXSTGFGYHN-APVNGSAXSA-N
Standard InCHI:	InChI=1S/C21H26BrNO2/c1-10(2)13-6-7-21(5)9-15(24)19-16-14(17(13)21)8-11(3)18(22)20(16)25-12(4)23-19/h8,10,12-13,17H,6-7,9H2,1-5H3/t12-,13-,17-,21+/m1/s1
Canonical SMILES:	CC([C@H]1CC[C@@]2([C@H]1c1cc(C)c(c3c1C(=N[C@H](O3)C)C(=O)C2)Br)C)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
NPO2050	Hamigera tarangaensis	Species	Hymedesmiidae	Eukaryota				PMID[10650083]

Biological Activity

Activity Type	# Activity
IC50	1
Others	3

Activity Type	# Activity
Cell Line	1
Organism	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT168	Cell Line	P388	Mus musculus	IC50	=	8000	nM	20041704
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	IZ	=	3	mm	25299458
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	IZ	=	3	mm	10.6019/CHEMBL1201861

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 NPC90245 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	228
0.1-0.2	1347
0.2-0.3	2955
0.3-0.4	9578
0.4-0.5	6282
0.5-0.6	10110
0.6-0.7	383
0.7-0.8	5
0.8-0.85	0
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.897	High Similarity	NPC475976
0.7929	Intermediate Similarity	NPC474777
0.7381	Intermediate Similarity	NPC160839
0.7247	Intermediate Similarity	NPC200331
0.7037	Intermediate Similarity	NPC281499
0.7019	Intermediate Similarity	NPC475361
0.6897	Remote Similarity	NPC470019
0.6879	Remote Similarity	NPC84426
0.6842	Remote Similarity	NPC125861
0.679	Remote Similarity	NPC75432
0.6774	Remote Similarity	NPC198075
0.672	Remote Similarity	NPC293312
0.6707	Remote Similarity	NPC279596
0.6706	Remote Similarity	NPC21797
0.6706	Remote Similarity	NPC194847
0.6667	Remote Similarity	NPC71205
0.6667	Remote Similarity	NPC471541
0.6648	Remote Similarity	NPC67080
0.6647	Remote Similarity	NPC474850
0.6647	Remote Similarity	NPC474851
0.6628	Remote Similarity	NPC233707
0.6607	Remote Similarity	NPC164295
0.6607	Remote Similarity	NPC239134
0.6596	Remote Similarity	NPC470566
0.6588	Remote Similarity	NPC209858
0.6588	Remote Similarity	NPC324117
0.6587	Remote Similarity	NPC206028
0.6561	Remote Similarity	NPC470567
0.655	Remote Similarity	NPC217914
0.6522	Remote Similarity	NPC471394
0.6522	Remote Similarity	NPC293164
0.6508	Remote Similarity	NPC211713
0.6508	Remote Similarity	NPC88378
0.6506	Remote Similarity	NPC474737
0.6497	Remote Similarity	NPC472358
0.6497	Remote Similarity	NPC290038
0.6474	Remote Similarity	NPC98804
0.6471	Remote Similarity	NPC251549
0.6464	Remote Similarity	NPC58661
0.6462	Remote Similarity	NPC472533
0.645	Remote Similarity	NPC470725
0.645	Remote Similarity	NPC475102
0.6444	Remote Similarity	NPC95526
0.6441	Remote Similarity	NPC158871
0.6436	Remote Similarity	NPC477255
0.6429	Remote Similarity	NPC196034
0.6416	Remote Similarity	NPC471670
0.6395	Remote Similarity	NPC213122
0.6391	Remote Similarity	NPC57552
0.6389	Remote Similarity	NPC258222
0.6384	Remote Similarity	NPC80928
0.6383	Remote Similarity	NPC472206
0.6379	Remote Similarity	NPC40321
0.6374	Remote Similarity	NPC312560
0.6374	Remote Similarity	NPC183103
0.6359	Remote Similarity	NPC133817
0.6359	Remote Similarity	NPC476443
0.6353	Remote Similarity	NPC249425
0.6341	Remote Similarity	NPC97566
0.6333	Remote Similarity	NPC281398
0.6332	Remote Similarity	NPC102245
0.6331	Remote Similarity	NPC59502
0.6328	Remote Similarity	NPC135349
0.6328	Remote Similarity	NPC78530
0.6325	Remote Similarity	NPC178382
0.6319	Remote Similarity	NPC472298
0.6316	Remote Similarity	NPC477412
0.6313	Remote Similarity	NPC290404
0.6313	Remote Similarity	NPC56731
0.6307	Remote Similarity	NPC474128
0.6304	Remote Similarity	NPC44606
0.6301	Remote Similarity	NPC27394
0.6298	Remote Similarity	NPC478163
0.6294	Remote Similarity	NPC131684
0.6292	Remote Similarity	NPC470273
0.6292	Remote Similarity	NPC329493
0.6286	Remote Similarity	NPC471542
0.6286	Remote Similarity	NPC290601
0.6286	Remote Similarity	NPC470250
0.6279	Remote Similarity	NPC165612
0.6278	Remote Similarity	NPC225351
0.6277	Remote Similarity	NPC323965
0.6271	Remote Similarity	NPC470247
0.6269	Remote Similarity	NPC207721
0.6265	Remote Similarity	NPC116562
0.6265	Remote Similarity	NPC473464
0.6265	Remote Similarity	NPC476332
0.6264	Remote Similarity	NPC47672
0.6264	Remote Similarity	NPC474107
0.6264	Remote Similarity	NPC252343
0.6264	Remote Similarity	NPC471852
0.6264	Remote Similarity	NPC265473
0.6264	Remote Similarity	NPC276665
0.6257	Remote Similarity	NPC196193
0.6257	Remote Similarity	NPC196621
0.625	Remote Similarity	NPC156311
0.625	Remote Similarity	NPC110131
0.625	Remote Similarity	NPC470858
0.6243	Remote Similarity	NPC470406
0.6242	Remote Similarity	NPC212559
0.6237	Remote Similarity	NPC478159
0.6237	Remote Similarity	NPC478161
0.6235	Remote Similarity	NPC312105
0.6235	Remote Similarity	NPC33900
0.623	Remote Similarity	NPC469416
0.623	Remote Similarity	NPC228906
0.623	Remote Similarity	NPC471348
0.6229	Remote Similarity	NPC474610
0.6229	Remote Similarity	NPC307401
0.6229	Remote Similarity	NPC471316
0.6229	Remote Similarity	NPC232996
0.6228	Remote Similarity	NPC182646
0.6226	Remote Similarity	NPC470723
0.6223	Remote Similarity	NPC471396
0.6222	Remote Similarity	NPC196941
0.6222	Remote Similarity	NPC471451
0.6222	Remote Similarity	NPC189650
0.6222	Remote Similarity	NPC114513
0.6222	Remote Similarity	NPC245522
0.6222	Remote Similarity	NPC309169
0.6221	Remote Similarity	NPC474246
0.6221	Remote Similarity	NPC258073
0.6221	Remote Similarity	NPC474143
0.6219	Remote Similarity	NPC227953
0.6216	Remote Similarity	NPC27615
0.6215	Remote Similarity	NPC476191
0.6215	Remote Similarity	NPC76312
0.6212	Remote Similarity	NPC80337
0.6209	Remote Similarity	NPC93666
0.6209	Remote Similarity	NPC109968
0.6207	Remote Similarity	NPC477210
0.6207	Remote Similarity	NPC1249
0.6196	Remote Similarity	NPC144010
0.6193	Remote Similarity	NPC6100
0.6193	Remote Similarity	NPC301341
0.6193	Remote Similarity	NPC470721
0.6193	Remote Similarity	NPC156888
0.6193	Remote Similarity	NPC470722
0.619	Remote Similarity	NPC181334
0.619	Remote Similarity	NPC111088
0.6188	Remote Similarity	NPC478166
0.6185	Remote Similarity	NPC169766
0.6185	Remote Similarity	NPC85595
0.6185	Remote Similarity	NPC293253
0.6182	Remote Similarity	NPC238861
0.6182	Remote Similarity	NPC168050
0.6182	Remote Similarity	NPC77000
0.6181	Remote Similarity	NPC474009
0.6176	Remote Similarity	NPC19432
0.6176	Remote Similarity	NPC329707
0.6175	Remote Similarity	NPC219560
0.6171	Remote Similarity	NPC470248
0.6171	Remote Similarity	NPC22644
0.617	Remote Similarity	NPC158542
0.6168	Remote Similarity	NPC152946
0.6167	Remote Similarity	NPC117674
0.6163	Remote Similarity	NPC477645
0.6162	Remote Similarity	NPC233926
0.6162	Remote Similarity	NPC145830
0.6158	Remote Similarity	NPC202260
0.6158	Remote Similarity	NPC470709
0.6158	Remote Similarity	NPC265335
0.6154	Remote Similarity	NPC320847
0.6154	Remote Similarity	NPC60389
0.6154	Remote Similarity	NPC232387
0.6154	Remote Similarity	NPC76412
0.6154	Remote Similarity	NPC161544
0.615	Remote Similarity	NPC230539
0.6149	Remote Similarity	NPC59459
0.6149	Remote Similarity	NPC303993
0.6149	Remote Similarity	NPC470871
0.6145	Remote Similarity	NPC322569
0.6142	Remote Similarity	NPC477254
0.6141	Remote Similarity	NPC474305
0.614	Remote Similarity	NPC81261
0.614	Remote Similarity	NPC283079
0.6138	Remote Similarity	NPC472299
0.6134	Remote Similarity	NPC143450
0.6133	Remote Similarity	NPC469385
0.6133	Remote Similarity	NPC27798
0.6133	Remote Similarity	NPC93241
0.6131	Remote Similarity	NPC141252
0.6131	Remote Similarity	NPC471187
0.6131	Remote Similarity	NPC11799
0.6129	Remote Similarity	NPC10429
0.6127	Remote Similarity	NPC301717
0.6127	Remote Similarity	NPC158078
0.6127	Remote Similarity	NPC470977
0.6127	Remote Similarity	NPC474200
0.6127	Remote Similarity	NPC470392
0.6127	Remote Similarity	NPC196979
0.6127	Remote Similarity	NPC470976
0.6124	Remote Similarity	NPC470407
0.6121	Remote Similarity	NPC234956
0.612	Remote Similarity	NPC52692
0.6119	Remote Similarity	NPC470642
0.6118	Remote Similarity	NPC474264
0.6114	Remote Similarity	NPC274876
0.6114	Remote Similarity	NPC265793
0.6111	Remote Similarity	NPC201297

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC90245 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	187
0.1-0.2	904
0.2-0.3	1098
0.3-0.4	2929
0.4-0.5	2595
0.5-0.6	1349
0.6-0.7	99
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
0.6886	Remote Similarity	NPD2157	Approved
0.6667	Remote Similarity	NPD4476	Approved
0.6667	Remote Similarity	NPD4477	Approved
0.6607	Remote Similarity	NPD8032	Phase 2
0.6573	Remote Similarity	NPD5586	Clinical (unspecified phase)
0.6566	Remote Similarity	NPD1712	Approved
0.6545	Remote Similarity	NPD1298	Discontinued
0.6503	Remote Similarity	NPD5616	Clinical (unspecified phase)
0.6494	Remote Similarity	NPD3655	Clinical (unspecified phase)
0.6471	Remote Similarity	NPD7315	Approved
0.6453	Remote Similarity	NPD5689	Approved
0.6453	Remote Similarity	NPD5688	Approved
0.6433	Remote Similarity	NPD4618	Approved
0.6433	Remote Similarity	NPD4622	Approved
0.642	Remote Similarity	NPD1651	Approved
0.6395	Remote Similarity	NPD4097	Suspended
0.6374	Remote Similarity	NPD2979	Phase 3
0.6369	Remote Similarity	NPD2237	Approved
0.6328	Remote Similarity	NPD6658	Clinical (unspecified phase)
0.6328	Remote Similarity	NPD6331	Phase 2
0.6325	Remote Similarity	NPD5327	Phase 3
0.6319	Remote Similarity	NPD3443	Approved
0.6319	Remote Similarity	NPD2651	Approved
0.6319	Remote Similarity	NPD3445	Approved
0.6319	Remote Similarity	NPD3444	Approved
0.6319	Remote Similarity	NPD2649	Approved
0.6316	Remote Similarity	NPD4870	Approved
0.6307	Remote Similarity	NPD2897	Discontinued
0.6303	Remote Similarity	NPD1281	Approved
0.6298	Remote Similarity	NPD7427	Discontinued
0.625	Remote Similarity	NPD2346	Discontinued
0.625	Remote Similarity	NPD6620	Discovery
0.625	Remote Similarity	NPD4302	Clinical (unspecified phase)
0.6243	Remote Similarity	NPD6273	Approved
0.6237	Remote Similarity	NPD2296	Approved
0.6236	Remote Similarity	NPD4109	Clinical (unspecified phase)
0.6236	Remote Similarity	NPD4110	Phase 3
0.622	Remote Similarity	NPD5691	Approved
0.6193	Remote Similarity	NPD6100	Approved
0.6193	Remote Similarity	NPD6099	Approved
0.6193	Remote Similarity	NPD2438	Suspended
0.619	Remote Similarity	NPD1283	Approved
0.619	Remote Similarity	NPD1876	Approved
0.6188	Remote Similarity	NPD7446	Clinical (unspecified phase)
0.6185	Remote Similarity	NPD4140	Approved
0.6182	Remote Similarity	NPD3412	Clinical (unspecified phase)
0.6181	Remote Similarity	NPD7291	Discontinued
0.6163	Remote Similarity	NPD6812	Clinical (unspecified phase)
0.6162	Remote Similarity	NPD7615	Clinical (unspecified phase)
0.6154	Remote Similarity	NPD1975	Clinical (unspecified phase)
0.615	Remote Similarity	NPD4288	Approved
0.6146	Remote Similarity	NPD6894	Phase 1
0.6142	Remote Similarity	NPD3337	Discontinued
0.6138	Remote Similarity	NPD6315	Phase 2
0.6131	Remote Similarity	NPD1669	Approved
0.6121	Remote Similarity	NPD5585	Approved
0.6111	Remote Similarity	NPD3692	Discontinued
0.6111	Remote Similarity	NPD3295	Clinical (unspecified phase)
0.6108	Remote Similarity	NPD7539	Clinical (unspecified phase)
0.6108	Remote Similarity	NPD6502	Phase 2
0.6105	Remote Similarity	NPD6746	Phase 2
0.6102	Remote Similarity	NPD2531	Phase 2
0.6099	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6084	Remote Similarity	NPD1778	Approved
0.6082	Remote Similarity	NPD7493	Clinical (unspecified phase)
0.6075	Remote Similarity	NPD7193	Clinical (unspecified phase)
0.6069	Remote Similarity	NPD7294	Phase 1
0.6067	Remote Similarity	NPD2343	Clinical (unspecified phase)
0.6067	Remote Similarity	NPD5763	Approved
0.6067	Remote Similarity	NPD5762	Approved
0.6066	Remote Similarity	NPD2676	Approved
0.6066	Remote Similarity	NPD5261	Clinical (unspecified phase)
0.6066	Remote Similarity	NPD2675	Approved
0.6066	Remote Similarity	NPD2184	Approved
0.6066	Remote Similarity	NPD2183	Approved
0.6064	Remote Similarity	NPD5978	Approved
0.6064	Remote Similarity	NPD5977	Approved
0.6061	Remote Similarity	NPD2968	Approved
0.6061	Remote Similarity	NPD2971	Approved
0.6045	Remote Similarity	NPD4108	Discontinued
0.6045	Remote Similarity	NPD2799	Discontinued
0.6044	Remote Similarity	NPD7837	Clinical (unspecified phase)
0.6034	Remote Similarity	NPD7596	Clinical (unspecified phase)
0.6024	Remote Similarity	NPD3025	Approved
0.6024	Remote Similarity	NPD3024	Approved
0.6023	Remote Similarity	NPD6353	Approved
0.6022	Remote Similarity	NPD1009	Approved
0.6012	Remote Similarity	NPD1611	Approved
0.6011	Remote Similarity	NPD2161	Phase 2
0.6011	Remote Similarity	NPD5929	Approved
0.6011	Remote Similarity	NPD6032	Approved
0.601	Remote Similarity	NPD6687	Approved
0.601	Remote Similarity	NPD6688	Approved
0.601	Remote Similarity	NPD2802	Phase 3
0.6	Remote Similarity	NPD6696	Suspended
0.6	Remote Similarity	NPD3140	Approved
0.6	Remote Similarity	NPD3142	Approved
0.6	Remote Similarity	NPD7177	Discontinued
0.6	Remote Similarity	NPD7644	Approved
0.5988	Remote Similarity	NPD2932	Approved
0.5988	Remote Similarity	NPD3019	Approved
0.5988	Remote Similarity	NPD4626	Approved
0.5988	Remote Similarity	NPD17	Approved
0.5978	Remote Similarity	NPD6090	Discontinued
0.5978	Remote Similarity	NPD6002	Phase 3
0.5978	Remote Similarity	NPD4319	Phase 2
0.5978	Remote Similarity	NPD6006	Clinical (unspecified phase)
0.5978	Remote Similarity	NPD6004	Phase 3
0.5978	Remote Similarity	NPD6003	Clinical (unspecified phase)
0.5978	Remote Similarity	NPD6005	Phase 3
0.5977	Remote Similarity	NPD5110	Phase 2
0.5977	Remote Similarity	NPD7985	Registered
0.5977	Remote Similarity	NPD1699	Clinical (unspecified phase)
0.5977	Remote Similarity	NPD5111	Phase 2
0.5977	Remote Similarity	NPD5109	Approved
0.5976	Remote Similarity	NPD2557	Approved
0.5976	Remote Similarity	NPD3972	Approved
0.5969	Remote Similarity	NPD6862	Phase 2
0.5968	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.5967	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.5967	Remote Similarity	NPD7003	Approved
0.5966	Remote Similarity	NPD5735	Approved
0.5966	Remote Similarity	NPD6355	Discontinued
0.5959	Remote Similarity	NPD5710	Approved
0.5959	Remote Similarity	NPD5711	Approved
0.5957	Remote Similarity	NPD6279	Approved
0.5957	Remote Similarity	NPD7317	Phase 3
0.5957	Remote Similarity	NPD6844	Discontinued
0.5957	Remote Similarity	NPD6280	Approved
0.5957	Remote Similarity	NPD7248	Discontinued
0.5952	Remote Similarity	NPD3026	Approved
0.5952	Remote Similarity	NPD3023	Approved
0.5951	Remote Similarity	NPD1241	Discontinued
0.5951	Remote Similarity	NPD594	Approved
0.5951	Remote Similarity	NPD592	Approved
0.595	Remote Similarity	NPD6556	Clinical (unspecified phase)
0.5947	Remote Similarity	NPD4947	Clinical (unspecified phase)
0.5946	Remote Similarity	NPD3873	Phase 3
0.5946	Remote Similarity	NPD5699	Approved
0.5946	Remote Similarity	NPD3869	Phase 3
0.5944	Remote Similarity	NPD1391	Approved
0.5943	Remote Similarity	NPD7477	Discontinued
0.5943	Remote Similarity	NPD4475	Approved
0.5943	Remote Similarity	NPD4474	Approved
0.5941	Remote Similarity	NPD4359	Approved
0.5941	Remote Similarity	NPD3685	Discontinued
0.5931	Remote Similarity	NPD3269	Clinical (unspecified phase)
0.593	Remote Similarity	NPD4624	Approved
0.5924	Remote Similarity	NPD7020	Approved
0.5924	Remote Similarity	NPD7019	Approved
0.5922	Remote Similarity	NPD5712	Approved
0.592	Remote Similarity	NPD1024	Discontinued
0.5918	Remote Similarity	NPD7893	Clinical (unspecified phase)
0.5918	Remote Similarity	NPD2822	Clinical (unspecified phase)
0.5917	Remote Similarity	NPD776	Approved
0.5909	Remote Similarity	NPD3110	Approved
0.5909	Remote Similarity	NPD3109	Approved
0.5909	Remote Similarity	NPD3823	Discontinued
0.5909	Remote Similarity	NPD4060	Phase 1
0.5907	Remote Similarity	NPD8127	Discontinued
0.5906	Remote Similarity	NPD2922	Phase 1
0.5904	Remote Similarity	NPD5890	Approved
0.5904	Remote Similarity	NPD6677	Suspended
0.5904	Remote Similarity	NPD5889	Approved
0.5902	Remote Similarity	NPD6666	Approved
0.5902	Remote Similarity	NPD6667	Approved
0.5895	Remote Similarity	NPD7318	Phase 3
0.5886	Remote Similarity	NPD6410	Clinical (unspecified phase)
0.5886	Remote Similarity	NPD2313	Discontinued
0.5886	Remote Similarity	NPD1336	Approved
0.5882	Remote Similarity	NPD1608	Approved
0.5882	Remote Similarity	NPD2232	Approved
0.5882	Remote Similarity	NPD2488	Approved
0.5882	Remote Similarity	NPD2490	Approved
0.5882	Remote Similarity	NPD2233	Approved
0.5882	Remote Similarity	NPD2230	Approved
0.5882	Remote Similarity	NPD3226	Approved
0.5879	Remote Similarity	NPD3658	Clinical (unspecified phase)
0.5879	Remote Similarity	NPD709	Approved
0.5876	Remote Similarity	NPD1341	Clinical (unspecified phase)
0.5872	Remote Similarity	NPD2797	Approved
0.5872	Remote Similarity	NPD3266	Approved
0.5872	Remote Similarity	NPD3267	Approved
0.5866	Remote Similarity	NPD2154	Approved
0.5866	Remote Similarity	NPD2156	Approved
0.5866	Remote Similarity	NPD2155	Approved
0.5862	Remote Similarity	NPD2614	Approved
0.586	Remote Similarity	NPD3640	Phase 3
0.586	Remote Similarity	NPD7131	Phase 3
0.586	Remote Similarity	NPD3639	Approved
0.586	Remote Similarity	NPD3641	Approved
0.5859	Remote Similarity	NPD5557	Phase 1
0.5856	Remote Similarity	NPD2424	Discontinued
0.5856	Remote Similarity	NPD7037	Approved
0.5852	Remote Similarity	NPD3058	Clinical (unspecified phase)
0.5852	Remote Similarity	NPD3162	Approved
0.5852	Remote Similarity	NPD3163	Approved
0.5852	Remote Similarity	NPD6663	Approved
0.5851	Remote Similarity	NPD5713	Approved
0.5847	Remote Similarity	NPD7910	Clinical (unspecified phase)

Structure

NPC90245 OpenBabel07101718322D 25 28 0 0 1 0 0 0 0 0999 V2000 4.9440 2.1557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2121 2.1816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4410 2.9585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9010 -1.1693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7543 -1.4902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8558 0.0690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5325 -0.8773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3070 1.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9693 -1.6886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0706 1.6687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4410 1.9585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7354 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0556 0.6688 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3070 0.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9721 -1.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4410 -0.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2379 0.0932 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5750 1.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2920 -1.0303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5750 0.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5327 -0.8624 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2910 1.9585 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.5750 -1.1939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6068 -2.6942 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 1 10 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 7 21 1 0 0 0 0 8 11 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 21 1 0 0 0 0 11 18 1 0 0 0 0 12 4 1 1 0 0 0 12 23 1 0 0 0 0 12 25 1 0 0 0 0 13 10 1 1 0 0 0 13 17 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 19 1 0 0 0 0 15 24 2 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 1 0 0 0 18 20 2 0 0 0 0 18 22 1 0 0 0 0 19 23 2 0 0 0 0 20 25 1 0 0 0 0 21 5 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	10431306
ChEMBL	CHEMBL521086
ZINC

Physicochemical Properties

Molecular Weight:	403.11
ALogP:	1.8158
MLogP:	3.33
XLogP:	6.384
# Rotatable Bonds:	7
Polar Surface Area:	38.66
# H-Bond Aceptor:	2
# H-Bond Donor:	0
# Rings:	4
# Heavy Atoms:	25

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