NPASS Natural Product

Natural Product: NPC308571

Natural Product ID:	NPC308571
Common Name:	Moloka'iakitamide
IUPAC Name:	N'-[3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl]oxamide
Synonyms:	Moloka'Iakitamide
Molecular Formula:	C13H17Br2N3O3
Standard InCHIKey:	NMOWVTVURUKLSV-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C13H17Br2N3O3/c14-9-6-8(2-3-16)7-10(15)11(9)21-5-1-4-18-13(20)12(17)19/h6-7H,1-5,16H2,(H2,17,19)(H,18,20)
Canonical SMILES:	NCCc1cc(Br)c(c(c1)Br)OCCCNC(=O)C(=O)N
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
NPO733	Pseudoceratina arabica	Species	Pseudoceratinidae	Eukaryota		Red Sea		PMID[18598078]

Biological Activity

Activity Type	# Activity
Others	1

Activity Type	# Activity
Organism	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT20	Organism	Candida albicans	Candida albicans	IZ	=	3	mm	25871261

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 NPC308571 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	163
0.1-0.2	2219
0.2-0.3	9617
0.3-0.4	3942
0.4-0.5	11175
0.5-0.6	3485
0.6-0.7	238
0.7-0.8	39
0.8-0.85	7
0.85-0.9	3
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9481	High Similarity	NPC128877
0.8797	High Similarity	NPC272463
0.8767	High Similarity	NPC469711
0.8593	High Similarity	NPC110131
0.8493	Intermediate Similarity	NPC71629
0.8493	Intermediate Similarity	NPC296085
0.8214	Intermediate Similarity	NPC474087
0.8194	Intermediate Similarity	NPC474673
0.8165	Intermediate Similarity	NPC477255
0.8133	Intermediate Similarity	NPC76412
0.8041	Intermediate Similarity	NPC78530
0.7931	Intermediate Similarity	NPC470471
0.7908	Intermediate Similarity	NPC47672
0.7871	Intermediate Similarity	NPC233926
0.7871	Intermediate Similarity	NPC156311
0.7823	Intermediate Similarity	NPC470470
0.78	Intermediate Similarity	NPC135349
0.7725	Intermediate Similarity	NPC477254
0.7633	Intermediate Similarity	NPC121571
0.7633	Intermediate Similarity	NPC259071
0.7633	Intermediate Similarity	NPC8093
0.7633	Intermediate Similarity	NPC77435
0.7568	Intermediate Similarity	NPC235633
0.7566	Intermediate Similarity	NPC470472
0.75	Intermediate Similarity	NPC258222
0.7466	Intermediate Similarity	NPC135173
0.7417	Intermediate Similarity	NPC40321
0.7371	Intermediate Similarity	NPC471338
0.7371	Intermediate Similarity	NPC474678
0.7371	Intermediate Similarity	NPC227953
0.733	Intermediate Similarity	NPC202866
0.733	Intermediate Similarity	NPC475843
0.7319	Intermediate Similarity	NPC115803
0.7278	Intermediate Similarity	NPC109968
0.7255	Intermediate Similarity	NPC470709
0.7184	Intermediate Similarity	NPC174607
0.7159	Intermediate Similarity	NPC248822
0.7143	Intermediate Similarity	NPC147847
0.7127	Intermediate Similarity	NPC123140
0.7127	Intermediate Similarity	NPC471337
0.7122	Intermediate Similarity	NPC26524
0.7119	Intermediate Similarity	NPC64066
0.7095	Intermediate Similarity	NPC280736
0.7059	Intermediate Similarity	NPC470248
0.7059	Intermediate Similarity	NPC470249
0.7055	Intermediate Similarity	NPC328267
0.7044	Intermediate Similarity	NPC20755
0.7025	Intermediate Similarity	NPC189908
0.7	Intermediate Similarity	NPC59387
0.7	Intermediate Similarity	NPC195902
0.6968	Remote Similarity	NPC470250
0.6959	Remote Similarity	NPC320242
0.6954	Remote Similarity	NPC70485
0.694	Remote Similarity	NPC473450
0.6933	Remote Similarity	NPC283079
0.6919	Remote Similarity	NPC143450
0.6912	Remote Similarity	NPC42383
0.6879	Remote Similarity	NPC474128
0.6871	Remote Similarity	NPC116562
0.6862	Remote Similarity	NPC471339
0.6862	Remote Similarity	NPC471336
0.6862	Remote Similarity	NPC470746
0.6839	Remote Similarity	NPC307682
0.68	Remote Similarity	NPC218323
0.6798	Remote Similarity	NPC80337
0.6797	Remote Similarity	NPC307123
0.6797	Remote Similarity	NPC97870
0.6797	Remote Similarity	NPC247018
0.6792	Remote Similarity	NPC79076
0.6788	Remote Similarity	NPC67658
0.6763	Remote Similarity	NPC97811
0.6757	Remote Similarity	NPC298486
0.6733	Remote Similarity	NPC141739
0.6733	Remote Similarity	NPC136112
0.673	Remote Similarity	NPC470247
0.6728	Remote Similarity	NPC324081
0.6722	Remote Similarity	NPC230539
0.6688	Remote Similarity	NPC213471
0.6667	Remote Similarity	NPC246591
0.6667	Remote Similarity	NPC204546
0.6623	Remote Similarity	NPC11449
0.6615	Remote Similarity	NPC471335
0.66	Remote Similarity	NPC217277
0.6583	Remote Similarity	NPC243633
0.6583	Remote Similarity	NPC175150
0.6571	Remote Similarity	NPC186469
0.6557	Remote Similarity	NPC102245
0.6556	Remote Similarity	NPC236265
0.6554	Remote Similarity	NPC263835
0.6538	Remote Similarity	NPC132308
0.6538	Remote Similarity	NPC266425
0.6538	Remote Similarity	NPC243404
0.6513	Remote Similarity	NPC124776
0.651	Remote Similarity	NPC318357
0.6503	Remote Similarity	NPC9373
0.6497	Remote Similarity	NPC303993
0.6486	Remote Similarity	NPC80514
0.648	Remote Similarity	NPC50562
0.6478	Remote Similarity	NPC197045
0.6463	Remote Similarity	NPC120075
0.6456	Remote Similarity	NPC196708
0.6453	Remote Similarity	NPC254700
0.6452	Remote Similarity	NPC262641
0.645	Remote Similarity	NPC287757
0.645	Remote Similarity	NPC319320
0.6443	Remote Similarity	NPC180207
0.6443	Remote Similarity	NPC321133
0.6429	Remote Similarity	NPC122359
0.6429	Remote Similarity	NPC78061
0.6429	Remote Similarity	NPC96275
0.6429	Remote Similarity	NPC473855
0.6429	Remote Similarity	NPC159987
0.6415	Remote Similarity	NPC106606
0.641	Remote Similarity	NPC475735
0.641	Remote Similarity	NPC473724
0.639	Remote Similarity	NPC115595
0.6389	Remote Similarity	NPC21890
0.6382	Remote Similarity	NPC105999
0.6369	Remote Similarity	NPC470392
0.6346	Remote Similarity	NPC474091
0.634	Remote Similarity	NPC213414
0.6329	Remote Similarity	NPC160692
0.6312	Remote Similarity	NPC99078
0.6301	Remote Similarity	NPC472923
0.6289	Remote Similarity	NPC167096
0.6289	Remote Similarity	NPC29650
0.6286	Remote Similarity	NPC186617
0.6282	Remote Similarity	NPC471306
0.6282	Remote Similarity	NPC471321
0.6273	Remote Similarity	NPC231163
0.6273	Remote Similarity	NPC225745
0.6273	Remote Similarity	NPC194359
0.6273	Remote Similarity	NPC252107
0.6273	Remote Similarity	NPC28641
0.6273	Remote Similarity	NPC220923
0.6273	Remote Similarity	NPC318591
0.6273	Remote Similarity	NPC253429
0.6268	Remote Similarity	NPC176971
0.6266	Remote Similarity	NPC474753
0.6266	Remote Similarity	NPC318862
0.6258	Remote Similarity	NPC323204
0.6257	Remote Similarity	NPC226001
0.6257	Remote Similarity	NPC469979
0.625	Remote Similarity	NPC205178
0.625	Remote Similarity	NPC138365
0.625	Remote Similarity	NPC180647
0.625	Remote Similarity	NPC277042
0.625	Remote Similarity	NPC54543
0.625	Remote Similarity	NPC96406
0.625	Remote Similarity	NPC136330
0.625	Remote Similarity	NPC230698
0.625	Remote Similarity	NPC251454
0.625	Remote Similarity	NPC255817
0.625	Remote Similarity	NPC196609
0.625	Remote Similarity	NPC73883
0.625	Remote Similarity	NPC473693
0.625	Remote Similarity	NPC471568
0.6243	Remote Similarity	NPC475396
0.6242	Remote Similarity	NPC99280
0.6241	Remote Similarity	NPC283546
0.6241	Remote Similarity	NPC108875
0.6241	Remote Similarity	NPC38079
0.6235	Remote Similarity	NPC203424
0.6235	Remote Similarity	NPC231572
0.6235	Remote Similarity	NPC206372
0.6234	Remote Similarity	NPC105513
0.623	Remote Similarity	NPC299806
0.6229	Remote Similarity	NPC473502
0.6226	Remote Similarity	NPC169766
0.6224	Remote Similarity	NPC151530
0.6224	Remote Similarity	NPC157473
0.6222	Remote Similarity	NPC473462
0.6222	Remote Similarity	NPC110454
0.6222	Remote Similarity	NPC126128
0.6222	Remote Similarity	NPC207819
0.6222	Remote Similarity	NPC298981
0.6216	Remote Similarity	NPC10286
0.6216	Remote Similarity	NPC213
0.6214	Remote Similarity	NPC51633
0.6214	Remote Similarity	NPC307425
0.6211	Remote Similarity	NPC145446
0.6211	Remote Similarity	NPC137172
0.6209	Remote Similarity	NPC296202
0.6207	Remote Similarity	NPC473358
0.6203	Remote Similarity	NPC257390
0.6197	Remote Similarity	NPC470393
0.6197	Remote Similarity	NPC128730
0.6193	Remote Similarity	NPC469505
0.6188	Remote Similarity	NPC193673
0.6188	Remote Similarity	NPC45783
0.6188	Remote Similarity	NPC159150
0.6188	Remote Similarity	NPC168209
0.6188	Remote Similarity	NPC470441
0.6188	Remote Similarity	NPC94280
0.6188	Remote Similarity	NPC328419
0.6188	Remote Similarity	NPC103947
0.6187	Remote Similarity	NPC471576
0.6173	Remote Similarity	NPC95366
0.6173	Remote Similarity	NPC248505
0.6173	Remote Similarity	NPC470707

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC308571 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	141
0.1-0.2	700
0.2-0.3	1371
0.3-0.4	2272
0.4-0.5	3059
0.5-0.6	1333
0.6-0.7	276
0.7-0.8	9
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
0.7847	Intermediate Similarity	NPD2245	Discovery
0.723	Intermediate Similarity	NPD5746	Approved
0.7133	Intermediate Similarity	NPD5745	Approved
0.7055	Intermediate Similarity	NPD2428	Approved
0.7055	Intermediate Similarity	NPD2429	Approved
0.7014	Intermediate Similarity	NPD2554	Approved
0.7014	Intermediate Similarity	NPD2556	Approved
0.7	Intermediate Similarity	NPD9718	Approved
0.7	Intermediate Similarity	NPD5163	Phase 2
0.6959	Remote Similarity	NPD1817	Approved
0.6959	Remote Similarity	NPD1819	Approved
0.6959	Remote Similarity	NPD1818	Approved
0.6959	Remote Similarity	NPD1820	Approved
0.6859	Remote Similarity	NPD3175	Clinical (unspecified phase)
0.6846	Remote Similarity	NPD1770	Clinical (unspecified phase)
0.6842	Remote Similarity	NPD3374	Clinical (unspecified phase)
0.6833	Remote Similarity	NPD5165	Clinical (unspecified phase)
0.6831	Remote Similarity	NPD593	Approved
0.6831	Remote Similarity	NPD595	Approved
0.6828	Remote Similarity	NPD3049	Approved
0.6797	Remote Similarity	NPD1423	Approved
0.6776	Remote Similarity	NPD3167	Approved
0.6776	Remote Similarity	NPD3164	Approved
0.6776	Remote Similarity	NPD3165	Approved
0.6776	Remote Similarity	NPD3166	Approved
0.6774	Remote Similarity	NPD3054	Approved
0.6774	Remote Similarity	NPD3052	Approved
0.6752	Remote Similarity	NPD1725	Approved
0.6748	Remote Similarity	NPD5586	Clinical (unspecified phase)
0.6748	Remote Similarity	NPD7131	Phase 3
0.6733	Remote Similarity	NPD1794	Approved
0.6732	Remote Similarity	NPD3056	Clinical (unspecified phase)
0.673	Remote Similarity	NPD2976	Clinical (unspecified phase)
0.6688	Remote Similarity	NPD3530	Approved
0.6688	Remote Similarity	NPD3532	Approved
0.6688	Remote Similarity	NPD3531	Approved
0.6667	Remote Similarity	NPD7485	Phase 3
0.6667	Remote Similarity	NPD2653	Approved
0.6667	Remote Similarity	NPD7484	Phase 3
0.6667	Remote Similarity	NPD3180	Approved
0.6667	Remote Similarity	NPD3179	Approved
0.6646	Remote Similarity	NPD2239	Approved
0.6646	Remote Similarity	NPD2240	Approved
0.6626	Remote Similarity	NPD6419	Discontinued
0.6625	Remote Similarity	NPD4162	Approved
0.6623	Remote Similarity	NPD1318	Phase 2
0.6606	Remote Similarity	NPD4124	Clinical (unspecified phase)
0.6605	Remote Similarity	NPD3281	Clinical (unspecified phase)
0.6588	Remote Similarity	NPD1309	Phase 2
0.6588	Remote Similarity	NPD8031	Discontinued
0.6588	Remote Similarity	NPD1307	Phase 2
0.6582	Remote Similarity	NPD7425	Clinical (unspecified phase)
0.6558	Remote Similarity	NPD6179	Discontinued
0.6554	Remote Similarity	NPD2423	Clinical (unspecified phase)
0.6541	Remote Similarity	NPD3156	Discontinued
0.6533	Remote Similarity	NPD2231	Phase 2
0.6533	Remote Similarity	NPD2235	Phase 2
0.6524	Remote Similarity	NPD3536	Discontinued
0.6524	Remote Similarity	NPD1771	Clinical (unspecified phase)
0.6522	Remote Similarity	NPD2458	Approved
0.6522	Remote Similarity	NPD2460	Phase 3
0.6522	Remote Similarity	NPD2459	Approved
0.6517	Remote Similarity	NPD1298	Discontinued
0.6516	Remote Similarity	NPD1336	Approved
0.6507	Remote Similarity	NPD3596	Phase 2
0.65	Remote Similarity	NPD5865	Clinical (unspecified phase)
0.6494	Remote Similarity	NPD5752	Clinical (unspecified phase)
0.6486	Remote Similarity	NPD2595	Approved
0.6486	Remote Similarity	NPD2594	Approved
0.6486	Remote Similarity	NPD6382	Discontinued
0.6485	Remote Similarity	NPD2184	Approved
0.6485	Remote Similarity	NPD2183	Approved
0.6478	Remote Similarity	NPD6380	Phase 1
0.6474	Remote Similarity	NPD3163	Approved
0.6474	Remote Similarity	NPD3162	Approved
0.646	Remote Similarity	NPD1372	Clinical (unspecified phase)
0.645	Remote Similarity	NPD5356	Approved
0.645	Remote Similarity	NPD5355	Approved
0.6447	Remote Similarity	NPD196	Phase 1
0.6443	Remote Similarity	NPD2667	Approved
0.6443	Remote Similarity	NPD2668	Approved
0.6433	Remote Similarity	NPD3142	Approved
0.6433	Remote Similarity	NPD3140	Approved
0.6433	Remote Similarity	NPD3597	Clinical (unspecified phase)
0.6424	Remote Similarity	NPD2874	Phase 2
0.6424	Remote Similarity	NPD3985	Discontinued
0.6419	Remote Similarity	NPD2486	Discontinued
0.6414	Remote Similarity	NPD594	Approved
0.6414	Remote Similarity	NPD592	Approved
0.6405	Remote Similarity	NPD4098	Discontinued
0.6402	Remote Similarity	NPD2120	Phase 2
0.6387	Remote Similarity	NPD2614	Approved
0.6382	Remote Similarity	NPD1421	Approved
0.6382	Remote Similarity	NPD1420	Approved
0.6375	Remote Similarity	NPD2661	Clinical (unspecified phase)
0.6364	Remote Similarity	NPD558	Phase 2
0.6351	Remote Similarity	NPD16	Approved
0.6351	Remote Similarity	NPD856	Approved
0.6341	Remote Similarity	NPD5160	Discontinued
0.634	Remote Similarity	NPD7258	Clinical (unspecified phase)
0.6338	Remote Similarity	NPD5373	Approved
0.6338	Remote Similarity	NPD5374	Approved
0.6331	Remote Similarity	NPD1009	Approved
0.6319	Remote Similarity	NPD5061	Approved
0.6319	Remote Similarity	NPD5062	Approved
0.631	Remote Similarity	NPD3687	Approved
0.631	Remote Similarity	NPD3686	Approved
0.6309	Remote Similarity	NPD6580	Approved
0.6309	Remote Similarity	NPD6581	Approved
0.6306	Remote Similarity	NPD5718	Phase 2
0.6303	Remote Similarity	NPD5295	Discontinued
0.6296	Remote Similarity	NPD1035	Clinical (unspecified phase)
0.6291	Remote Similarity	NPD3294	Phase 2
0.6289	Remote Similarity	NPD1341	Clinical (unspecified phase)
0.6287	Remote Similarity	NPD2186	Approved
0.6287	Remote Similarity	NPD1975	Clinical (unspecified phase)
0.628	Remote Similarity	NPD5481	Discontinued
0.628	Remote Similarity	NPD3977	Clinical (unspecified phase)
0.6275	Remote Similarity	NPD4129	Approved
0.6273	Remote Similarity	NPD2155	Approved
0.6273	Remote Similarity	NPD2154	Approved
0.6273	Remote Similarity	NPD2156	Approved
0.6271	Remote Similarity	NPD3451	Clinical (unspecified phase)
0.6267	Remote Similarity	NPD6830	Clinical (unspecified phase)
0.6266	Remote Similarity	NPD554	Clinical (unspecified phase)
0.6265	Remote Similarity	NPD5297	Approved
0.6265	Remote Similarity	NPD7598	Phase 2
0.6258	Remote Similarity	NPD7045	Clinical (unspecified phase)
0.6258	Remote Similarity	NPD4598	Approved
0.6258	Remote Similarity	NPD7018	Phase 2
0.6258	Remote Similarity	NPD4597	Approved
0.6258	Remote Similarity	NPD2030	Discontinued
0.6258	Remote Similarity	NPD7153	Discontinued
0.6257	Remote Similarity	NPD4018	Clinical (unspecified phase)
0.625	Remote Similarity	NPD6030	Approved
0.625	Remote Similarity	NPD6031	Approved
0.625	Remote Similarity	NPD2492	Phase 1
0.6242	Remote Similarity	NPD1102	Approved
0.6242	Remote Similarity	NPD1103	Approved
0.6235	Remote Similarity	NPD4180	Approved
0.6235	Remote Similarity	NPD4179	Approved
0.6233	Remote Similarity	NPD821	Approved
0.623	Remote Similarity	NPD6851	Approved
0.623	Remote Similarity	NPD6853	Approved
0.6229	Remote Similarity	NPD1411	Approved
0.6228	Remote Similarity	NPD2335	Discontinued
0.6228	Remote Similarity	NPD5348	Clinical (unspecified phase)
0.6228	Remote Similarity	NPD3158	Phase 1
0.6228	Remote Similarity	NPD1424	Approved
0.6228	Remote Similarity	NPD3157	Approved
0.6228	Remote Similarity	NPD2505	Approved
0.6228	Remote Similarity	NPD2504	Approved
0.6221	Remote Similarity	NPD3465	Clinical (unspecified phase)
0.622	Remote Similarity	NPD3060	Approved
0.6216	Remote Similarity	NPD2557	Approved
0.6213	Remote Similarity	NPD4210	Discontinued
0.6213	Remote Similarity	NPD814	Clinical (unspecified phase)
0.6211	Remote Similarity	NPD1521	Approved
0.6211	Remote Similarity	NPD743	Approved
0.6211	Remote Similarity	NPD1520	Approved
0.6211	Remote Similarity	NPD1536	Approved
0.6209	Remote Similarity	NPD7190	Clinical (unspecified phase)
0.6199	Remote Similarity	NPD2541	Clinical (unspecified phase)
0.6196	Remote Similarity	NPD3656	Approved
0.6194	Remote Similarity	NPD3568	Approved
0.6194	Remote Similarity	NPD3567	Approved
0.6193	Remote Similarity	NPD3511	Discontinued
0.619	Remote Similarity	NPD3647	Clinical (unspecified phase)
0.6188	Remote Similarity	NPD6297	Approved
0.6184	Remote Similarity	NPD3447	Discontinued
0.6169	Remote Similarity	NPD6543	Approved
0.6169	Remote Similarity	NPD6539	Approved
0.6169	Remote Similarity	NPD6583	Phase 3
0.6169	Remote Similarity	NPD6540	Phase 3
0.6169	Remote Similarity	NPD6582	Phase 2
0.6169	Remote Similarity	NPD6542	Approved
0.6167	Remote Similarity	NPD42	Phase 2
0.6167	Remote Similarity	NPD6042	Phase 2
0.6159	Remote Similarity	NPD3444	Approved
0.6159	Remote Similarity	NPD1391	Approved
0.6159	Remote Similarity	NPD3445	Approved
0.6159	Remote Similarity	NPD1798	Approved
0.6159	Remote Similarity	NPD1797	Approved
0.6159	Remote Similarity	NPD3443	Approved
0.6158	Remote Similarity	NPD7608	Discontinued
0.6158	Remote Similarity	NPD4166	Phase 2
0.6154	Remote Similarity	NPD2987	Approved
0.6154	Remote Similarity	NPD3691	Phase 2
0.6154	Remote Similarity	NPD2990	Approved
0.6154	Remote Similarity	NPD3690	Phase 2
0.6149	Remote Similarity	NPD4579	Clinical (unspecified phase)
0.6145	Remote Similarity	NPD2677	Approved
0.614	Remote Similarity	NPD1337	Clinical (unspecified phase)
0.6138	Remote Similarity	NPD550	Approved
0.6138	Remote Similarity	NPD551	Approved
0.6136	Remote Similarity	NPD2041	Clinical (unspecified phase)
0.6136	Remote Similarity	NPD2042	Clinical (unspecified phase)
0.6135	Remote Similarity	NPD1537	Approved
0.6135	Remote Similarity	NPD1522	Approved
0.6135	Remote Similarity	NPD1519	Approved

Structure

NPC308571 OpenBabel07101718332D 21 21 0 0 0 0 0 0 0 0999 V2000 -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 -0.8660 -3.5000 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 -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 -1.5000 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 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 2.5981 2.5000 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 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 4.0000 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 4 1 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 3 16 1 0 0 0 0 4 18 1 0 0 0 0 5 21 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 9 11 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 19 2 0 0 0 0 13 18 1 0 0 0 0 13 20 2 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	25016409
ChEMBL	CHEMBL478006
ZINC

Physicochemical Properties

Molecular Weight:	420.96
ALogP:	-0.3936
MLogP:	2.01
XLogP:	1.013
# Rotatable Bonds:	13
Polar Surface Area:	107.44
# H-Bond Aceptor:	5
# H-Bond Donor:	3
# Rings:	1
# Heavy Atoms:	21

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