NPASS Natural Product

Natural Product: NPC80528

Natural Product ID:	NPC80528
Common Name:	Mukanadin F
IUPAC Name:	4,5-dibromo-N-[(2R,3Z)-3-(2,5-dioxoimidazolidin-4-ylidene)-2-hydroxypropyl]-1H-pyrrole-2-carboxamide
Synonyms:	Mukanadin F
Molecular Formula:	C11H10Br2N4O4
Standard InCHIKey:	RUZHOIAGUMRDCP-ZCMMYYOLSA-N
Standard InCHI:	InChI=1S/C11H10Br2N4O4/c12-5-2-7(15-8(5)13)9(19)14-3-4(18)1-6-10(20)17-11(21)16-6/h1-2,4,15,18H,3H2,(H,14,19)(H2,16,17,20,21)/b6-1-/t4-/m1/s1
Canonical SMILES:	O[C@H](/C=C/1N=C(N=C1O)O)CNC(=O)c1[nH]c(c(c1)Br)Br
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
NPO32675	agelas sp.	Species	Agelasidae	Eukaryota				PMID[19209898]

Biological Activity

Activity Type	# Activity
MIC	1

Activity Type	# Activity
Organism	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT21	Organism	Aspergillus niger	Aspergillus niger	MIC	=	16.7	ug/ml	17850057

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 NPC80528 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	269
0.1-0.2	8753
0.2-0.3	15857
0.3-0.4	2719
0.4-0.5	1966
0.5-0.6	1096
0.6-0.7	176
0.7-0.8	39
0.8-0.85	10
0.85-0.9	4
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8735	High Similarity	NPC37268
0.865	High Similarity	NPC476418
0.8537	High Similarity	NPC206148
0.8509	High Similarity	NPC474236
0.848	Intermediate Similarity	NPC472861
0.848	Intermediate Similarity	NPC184932
0.8418	Intermediate Similarity	NPC260041
0.8214	Intermediate Similarity	NPC474696
0.8197	Intermediate Similarity	NPC9635
0.8187	Intermediate Similarity	NPC97106
0.814	Intermediate Similarity	NPC136441
0.8129	Intermediate Similarity	NPC150592
0.8129	Intermediate Similarity	NPC271927
0.8072	Intermediate Similarity	NPC27296
0.7976	Intermediate Similarity	NPC473706
0.7965	Intermediate Similarity	NPC54214
0.7949	Intermediate Similarity	NPC20021
0.7882	Intermediate Similarity	NPC73687
0.7882	Intermediate Similarity	NPC306160
0.7877	Intermediate Similarity	NPC63571
0.7877	Intermediate Similarity	NPC46022
0.7877	Intermediate Similarity	NPC111566
0.7877	Intermediate Similarity	NPC112489
0.7857	Intermediate Similarity	NPC476413
0.7836	Intermediate Similarity	NPC474383
0.7833	Intermediate Similarity	NPC310633
0.7814	Intermediate Similarity	NPC476414
0.7772	Intermediate Similarity	NPC46811
0.7765	Intermediate Similarity	NPC469814
0.7759	Intermediate Similarity	NPC476421
0.7759	Intermediate Similarity	NPC28096
0.7759	Intermediate Similarity	NPC227489
0.7733	Intermediate Similarity	NPC2414
0.7665	Intermediate Similarity	NPC52110
0.7657	Intermediate Similarity	NPC226835
0.7622	Intermediate Similarity	NPC19342
0.7579	Intermediate Similarity	NPC469716
0.7557	Intermediate Similarity	NPC469976
0.7432	Intermediate Similarity	NPC476423
0.7421	Intermediate Similarity	NPC19696
0.7421	Intermediate Similarity	NPC136957
0.74	Intermediate Similarity	NPC469717
0.7384	Intermediate Similarity	NPC142688
0.7354	Intermediate Similarity	NPC329765
0.7354	Intermediate Similarity	NPC48117
0.7354	Intermediate Similarity	NPC476526
0.7316	Intermediate Similarity	NPC475286
0.7316	Intermediate Similarity	NPC174281
0.7209	Intermediate Similarity	NPC109158
0.7208	Intermediate Similarity	NPC476524
0.7173	Intermediate Similarity	NPC77061
0.7121	Intermediate Similarity	NPC476525
0.7059	Intermediate Similarity	NPC474258
0.6994	Remote Similarity	NPC13432
0.6988	Remote Similarity	NPC23215
0.6984	Remote Similarity	NPC473946
0.6952	Remote Similarity	NPC270834
0.6944	Remote Similarity	NPC233380
0.6935	Remote Similarity	NPC314281
0.6935	Remote Similarity	NPC40530
0.6932	Remote Similarity	NPC298288
0.6932	Remote Similarity	NPC33229
0.6886	Remote Similarity	NPC291517
0.6875	Remote Similarity	NPC243716
0.6875	Remote Similarity	NPC210123
0.6842	Remote Similarity	NPC476527
0.6829	Remote Similarity	NPC50562
0.6814	Remote Similarity	NPC469715
0.6796	Remote Similarity	NPC67658
0.6746	Remote Similarity	NPC138596
0.6746	Remote Similarity	NPC167200
0.6746	Remote Similarity	NPC98156
0.6746	Remote Similarity	NPC200397
0.6746	Remote Similarity	NPC64661
0.6746	Remote Similarity	NPC195704
0.6746	Remote Similarity	NPC14448
0.6746	Remote Similarity	NPC292434
0.6706	Remote Similarity	NPC472288
0.6686	Remote Similarity	NPC169308
0.6686	Remote Similarity	NPC74928
0.6686	Remote Similarity	NPC302717
0.6686	Remote Similarity	NPC12831
0.6686	Remote Similarity	NPC286529
0.6686	Remote Similarity	NPC205604
0.6686	Remote Similarity	NPC97230
0.6686	Remote Similarity	NPC129753
0.6686	Remote Similarity	NPC77582
0.6686	Remote Similarity	NPC244087
0.6686	Remote Similarity	NPC59839
0.6686	Remote Similarity	NPC3698
0.6686	Remote Similarity	NPC209281
0.6686	Remote Similarity	NPC48171
0.6684	Remote Similarity	NPC209917
0.6633	Remote Similarity	NPC477004
0.6631	Remote Similarity	NPC186068
0.6598	Remote Similarity	NPC473628
0.6578	Remote Similarity	NPC66642
0.6564	Remote Similarity	NPC475874
0.6556	Remote Similarity	NPC75135
0.6552	Remote Similarity	NPC58268
0.6552	Remote Similarity	NPC129412
0.6552	Remote Similarity	NPC114033
0.6552	Remote Similarity	NPC101130
0.6536	Remote Similarity	NPC472260
0.6526	Remote Similarity	NPC175150
0.6526	Remote Similarity	NPC243633
0.6462	Remote Similarity	NPC168209
0.6459	Remote Similarity	NPC470703
0.6411	Remote Similarity	NPC473218
0.6411	Remote Similarity	NPC470702
0.6393	Remote Similarity	NPC213914
0.6393	Remote Similarity	NPC212742
0.6391	Remote Similarity	NPC71236
0.6382	Remote Similarity	NPC474180
0.6382	Remote Similarity	NPC188821
0.6374	Remote Similarity	NPC209362
0.6359	Remote Similarity	NPC133003
0.6337	Remote Similarity	NPC474389
0.6318	Remote Similarity	NPC102592
0.6318	Remote Similarity	NPC79356
0.6313	Remote Similarity	NPC324091
0.6308	Remote Similarity	NPC477003
0.6304	Remote Similarity	NPC475870
0.6298	Remote Similarity	NPC471655
0.6284	Remote Similarity	NPC214142
0.6262	Remote Similarity	NPC475736
0.6256	Remote Similarity	NPC261251
0.625	Remote Similarity	NPC476419
0.6244	Remote Similarity	NPC471944
0.6227	Remote Similarity	NPC100547
0.6224	Remote Similarity	NPC110158
0.6216	Remote Similarity	NPC299594
0.6199	Remote Similarity	NPC322135
0.6199	Remote Similarity	NPC223409
0.6199	Remote Similarity	NPC95240
0.6197	Remote Similarity	NPC477979
0.6195	Remote Similarity	NPC77241
0.6195	Remote Similarity	NPC13456
0.6195	Remote Similarity	NPC269203
0.6195	Remote Similarity	NPC166209
0.6193	Remote Similarity	NPC104049
0.619	Remote Similarity	NPC470509
0.619	Remote Similarity	NPC109447
0.6188	Remote Similarity	NPC284888
0.6186	Remote Similarity	NPC11126
0.6184	Remote Similarity	NPC165599
0.6182	Remote Similarity	NPC304307
0.6182	Remote Similarity	NPC34580
0.6182	Remote Similarity	NPC124920
0.6182	Remote Similarity	NPC118559
0.6173	Remote Similarity	NPC470205
0.6172	Remote Similarity	NPC270918
0.6172	Remote Similarity	NPC244741
0.6171	Remote Similarity	NPC14288
0.617	Remote Similarity	NPC162268
0.617	Remote Similarity	NPC274981
0.6166	Remote Similarity	NPC151635
0.6165	Remote Similarity	NPC300183
0.6162	Remote Similarity	NPC74357
0.6161	Remote Similarity	NPC33064
0.6161	Remote Similarity	NPC245055
0.6154	Remote Similarity	NPC91179
0.6154	Remote Similarity	NPC234403
0.6146	Remote Similarity	NPC201266
0.6146	Remote Similarity	NPC220797
0.6146	Remote Similarity	NPC237414
0.6146	Remote Similarity	NPC474318
0.6146	Remote Similarity	NPC153123
0.6146	Remote Similarity	NPC475914
0.6146	Remote Similarity	NPC268744
0.6143	Remote Similarity	NPC54803
0.6143	Remote Similarity	NPC321592
0.6142	Remote Similarity	NPC21429
0.614	Remote Similarity	NPC472285
0.6129	Remote Similarity	NPC474195
0.6126	Remote Similarity	NPC471943
0.6122	Remote Similarity	NPC275292
0.6122	Remote Similarity	NPC243381
0.6119	Remote Similarity	NPC476460
0.6111	Remote Similarity	NPC311282
0.6106	Remote Similarity	NPC317701
0.6105	Remote Similarity	NPC49217
0.6103	Remote Similarity	NPC233050
0.6103	Remote Similarity	NPC276540
0.6103	Remote Similarity	NPC265710
0.6103	Remote Similarity	NPC471193
0.6103	Remote Similarity	NPC471194
0.6098	Remote Similarity	NPC477041
0.6098	Remote Similarity	NPC477044
0.6096	Remote Similarity	NPC474492
0.6094	Remote Similarity	NPC302647
0.6094	Remote Similarity	NPC181081
0.6093	Remote Similarity	NPC471192
0.6091	Remote Similarity	NPC474196
0.6087	Remote Similarity	NPC475506
0.6085	Remote Similarity	NPC271734
0.6081	Remote Similarity	NPC156003
0.608	Remote Similarity	NPC94752
0.6078	Remote Similarity	NPC179701
0.6071	Remote Similarity	NPC477042

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC80528 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	156
0.1-0.2	981
0.2-0.3	1612
0.3-0.4	2548
0.4-0.5	2886
0.5-0.6	957
0.6-0.7	21
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
0.6837	Remote Similarity	NPD7459	Phase 2
0.665	Remote Similarity	NPD2289	Phase 3
0.665	Remote Similarity	NPD2290	Phase 3
0.6649	Remote Similarity	NPD1096	Discontinued
0.6545	Remote Similarity	NPD1783	Clinical (unspecified phase)
0.6485	Remote Similarity	NPD7817	Phase 1
0.6458	Remote Similarity	NPD3178	Discontinued
0.6447	Remote Similarity	NPD5592	Clinical (unspecified phase)
0.6444	Remote Similarity	NPD9343	Clinical (unspecified phase)
0.6437	Remote Similarity	NPD569	Clinical (unspecified phase)
0.6256	Remote Similarity	NPD1745	Approved
0.6244	Remote Similarity	NPD7727	Phase 2
0.6231	Remote Similarity	NPD5686	Approved
0.6231	Remote Similarity	NPD5685	Approved
0.6198	Remote Similarity	NPD4736	Clinical (unspecified phase)
0.6154	Remote Similarity	NPD8114	Approved
0.6154	Remote Similarity	NPD1618	Phase 2
0.6154	Remote Similarity	NPD8115	Approved
0.6059	Remote Similarity	NPD460	Discontinued
0.6058	Remote Similarity	NPD4134	Clinical (unspecified phase)
0.6011	Remote Similarity	NPD9076	Clinical (unspecified phase)
0.5973	Remote Similarity	NPD7717	Approved
0.5973	Remote Similarity	NPD7716	Approved
0.597	Remote Similarity	NPD6141	Clinical (unspecified phase)
0.5954	Remote Similarity	NPD1031	Discontinued
0.5949	Remote Similarity	NPD4883	Approved
0.5943	Remote Similarity	NPD8322	Phase 2
0.5935	Remote Similarity	NPD7809	Clinical (unspecified phase)
0.593	Remote Similarity	NPD5596	Phase 2
0.593	Remote Similarity	NPD3319	Phase 1
0.593	Remote Similarity	NPD3320	Approved
0.593	Remote Similarity	NPD3318	Approved
0.5924	Remote Similarity	NPD6288	Clinical (unspecified phase)
0.5924	Remote Similarity	NPD8169	Discontinued
0.5912	Remote Similarity	NPD3834	Clinical (unspecified phase)
0.5888	Remote Similarity	NPD1600	Suspended
0.5888	Remote Similarity	NPD7704	Clinical (unspecified phase)
0.5885	Remote Similarity	NPD1568	Clinical (unspecified phase)
0.5871	Remote Similarity	NPD6557	Phase 2
0.5869	Remote Similarity	NPD8493	Clinical (unspecified phase)
0.5857	Remote Similarity	NPD7903	Clinical (unspecified phase)
0.5857	Remote Similarity	NPD5017	Discontinued
0.5845	Remote Similarity	NPD6449	Clinical (unspecified phase)
0.5842	Remote Similarity	NPD2213	Approved
0.5842	Remote Similarity	NPD2214	Approved
0.5842	Remote Similarity	NPD5820	Clinical (unspecified phase)
0.5841	Remote Similarity	NPD6376	Discontinued
0.5837	Remote Similarity	NPD1996	Discontinued
0.5833	Remote Similarity	NPD5140	Approved
0.5833	Remote Similarity	NPD5138	Approved
0.5829	Remote Similarity	NPD1643	Phase 3
0.5825	Remote Similarity	NPD5069	Clinical (unspecified phase)
0.5824	Remote Similarity	NPD1592	Phase 3
0.5822	Remote Similarity	NPD4559	Clinical (unspecified phase)
0.582	Remote Similarity	NPD276	Clinical (unspecified phase)
0.5815	Remote Similarity	NPD175	Clinical (unspecified phase)
0.581	Remote Similarity	NPD4961	Approved
0.5805	Remote Similarity	NPD6180	Clinical (unspecified phase)
0.5797	Remote Similarity	NPD7619	Phase 3
0.5797	Remote Similarity	NPD7618	Phase 3
0.5795	Remote Similarity	NPD1573	Approved
0.5795	Remote Similarity	NPD1575	Approved
0.5794	Remote Similarity	NPD3410	Approved
0.5794	Remote Similarity	NPD3411	Phase 2
0.5794	Remote Similarity	NPD1506	Discontinued
0.5792	Remote Similarity	NPD5199	Approved
0.5792	Remote Similarity	NPD5198	Approved
0.5787	Remote Similarity	NPD7998	Clinical (unspecified phase)
0.5785	Remote Similarity	NPD5001	Clinical (unspecified phase)
0.5784	Remote Similarity	NPD1284	Clinical (unspecified phase)
0.5782	Remote Similarity	NPD4962	Approved
0.5782	Remote Similarity	NPD4963	Approved
0.5778	Remote Similarity	NPD8289	Discontinued
0.5777	Remote Similarity	NPD7098	Clinical (unspecified phase)
0.5775	Remote Similarity	NPD4463	Approved
0.5775	Remote Similarity	NPD8272	Phase 2
0.5775	Remote Similarity	NPD4462	Approved
0.5767	Remote Similarity	NPD2442	Approved
0.5767	Remote Similarity	NPD2443	Approved
0.5762	Remote Similarity	NPD7621	Clinical (unspecified phase)
0.5762	Remote Similarity	NPD6249	Phase 2
0.5762	Remote Similarity	NPD6248	Phase 2
0.576	Remote Similarity	NPD7070	Clinical (unspecified phase)
0.5754	Remote Similarity	NPD272	Approved
0.5751	Remote Similarity	NPD1631	Approved
0.5747	Remote Similarity	NPD1623	Approved
0.5747	Remote Similarity	NPD6578	Clinical (unspecified phase)
0.5746	Remote Similarity	NPD2323	Clinical (unspecified phase)
0.5745	Remote Similarity	NPD5965	Clinical (unspecified phase)
0.5744	Remote Similarity	NPD2844	Phase 3
0.5741	Remote Similarity	NPD3968	Approved
0.5738	Remote Similarity	NPD5020	Approved
0.5735	Remote Similarity	NPD3246	Discontinued
0.5734	Remote Similarity	NPD3916	Clinical (unspecified phase)
0.5734	Remote Similarity	NPD3917	Approved
0.5734	Remote Similarity	NPD3918	Approved
0.5728	Remote Similarity	NPD5487	Phase 1
0.5728	Remote Similarity	NPD6176	Phase 1
0.5727	Remote Similarity	NPD3353	Approved
0.5721	Remote Similarity	NPD4415	Approved
0.5721	Remote Similarity	NPD6328	Clinical (unspecified phase)
0.5721	Remote Similarity	NPD6263	Clinical (unspecified phase)
0.5714	Remote Similarity	NPD180	Clinical (unspecified phase)
0.5714	Remote Similarity	NPD7204	Clinical (unspecified phase)
0.5707	Remote Similarity	NPD4334	Discontinued
0.5707	Remote Similarity	NPD482	Approved
0.5701	Remote Similarity	NPD3247	Clinical (unspecified phase)
0.57	Remote Similarity	NPD2590	Clinical (unspecified phase)
0.57	Remote Similarity	NPD1896	Approved
0.5694	Remote Similarity	NPD4959	Approved
0.5694	Remote Similarity	NPD4960	Approved
0.5692	Remote Similarity	NPD439	Approved
0.5692	Remote Similarity	NPD438	Approved
0.5691	Remote Similarity	NPD7913	Clinical (unspecified phase)
0.5689	Remote Similarity	NPD6753	Phase 1
0.5689	Remote Similarity	NPD6752	Phase 1
0.5689	Remote Similarity	NPD6173	Approved
0.5688	Remote Similarity	NPD7470	Discontinued
0.5688	Remote Similarity	NPD3915	Approved
0.5686	Remote Similarity	NPD4426	Clinical (unspecified phase)
0.5686	Remote Similarity	NPD5809	Phase 3
0.5683	Remote Similarity	NPD9599	Approved
0.5682	Remote Similarity	NPD7970	Approved
0.5682	Remote Similarity	NPD3757	Clinical (unspecified phase)
0.5682	Remote Similarity	NPD7971	Clinical (unspecified phase)
0.5678	Remote Similarity	NPD749	Clinical (unspecified phase)
0.5677	Remote Similarity	NPD5935	Discontinued
0.5677	Remote Similarity	NPD1630	Approved
0.5674	Remote Similarity	NPD3967	Approved
0.5673	Remote Similarity	NPD5274	Clinical (unspecified phase)
0.5668	Remote Similarity	NPD3856	Clinical (unspecified phase)
0.5667	Remote Similarity	NPD6664	Approved
0.5667	Remote Similarity	NPD1952	Discontinued
0.5665	Remote Similarity	NPD7482	Phase 2
0.5665	Remote Similarity	NPD3360	Clinical (unspecified phase)
0.5665	Remote Similarity	NPD3607	Clinical (unspecified phase)
0.5665	Remote Similarity	NPD7483	Phase 2
0.5662	Remote Similarity	NPD7573	Discontinued
0.5661	Remote Similarity	NPD510	Phase 1
0.5659	Remote Similarity	NPD3961	Discontinued
0.5659	Remote Similarity	NPD6393	Clinical (unspecified phase)
0.5659	Remote Similarity	NPD3486	Clinical (unspecified phase)
0.5652	Remote Similarity	NPD1977	Clinical (unspecified phase)
0.5652	Remote Similarity	NPD4464	Clinical (unspecified phase)
0.5652	Remote Similarity	NPD2892	Phase 1
0.5648	Remote Similarity	NPD6838	Clinical (unspecified phase)
0.5644	Remote Similarity	NPD3990	Phase 3
0.5644	Remote Similarity	NPD6209	Approved
0.564	Remote Similarity	NPD7946	Pre-registration
0.564	Remote Similarity	NPD772	Phase 3
0.5632	Remote Similarity	NPD2603	Clinical (unspecified phase)
0.5631	Remote Similarity	NPD5643	Phase 2
0.5631	Remote Similarity	NPD8000	Clinical (unspecified phase)
0.5631	Remote Similarity	NPD1250	Clinical (unspecified phase)
0.5628	Remote Similarity	NPD7712	Clinical (unspecified phase)
0.5628	Remote Similarity	NPD8098	Approved
0.5625	Remote Similarity	NPD4315	Phase 2
0.5625	Remote Similarity	NPD6665	Discontinued
0.5625	Remote Similarity	NPD4376	Phase 3
0.5622	Remote Similarity	NPD3077	Approved
0.5622	Remote Similarity	NPD3078	Approved
0.5622	Remote Similarity	NPD3079	Approved
0.5622	Remote Similarity	NPD9724	Phase 1
0.5622	Remote Similarity	NPD3076	Approved
0.5622	Remote Similarity	NPD7232	Discontinued
0.5619	Remote Similarity	NPD1871	Approved
0.5616	Remote Similarity	NPD2095	Phase 2
0.5616	Remote Similarity	NPD8013	Clinical (unspecified phase)
0.5616	Remote Similarity	NPD2094	Phase 2
0.5616	Remote Similarity	NPD5728	Clinical (unspecified phase)
0.5616	Remote Similarity	NPD2092	Phase 2
0.5614	Remote Similarity	NPD6164	Phase 2
0.5614	Remote Similarity	NPD6165	Phase 2
0.5613	Remote Similarity	NPD3800	Clinical (unspecified phase)
0.5612	Remote Similarity	NPD4174	Clinical (unspecified phase)
0.561	Remote Similarity	NPD7026	Phase 2
0.561	Remote Similarity	NPD3315	Phase 3
0.5608	Remote Similarity	NPD3835	Phase 3
0.5608	Remote Similarity	NPD3833	Phase 3
0.5607	Remote Similarity	NPD6268	Phase 1
0.5607	Remote Similarity	NPD6269	Clinical (unspecified phase)
0.5605	Remote Similarity	NPD8405	Clinical (unspecified phase)
0.5602	Remote Similarity	NPD7001	Phase 3
0.5602	Remote Similarity	NPD2008	Discontinued
0.5602	Remote Similarity	NPD7289	Clinical (unspecified phase)
0.5602	Remote Similarity	NPD2061	Approved
0.56	Remote Similarity	NPD2367	Phase 2

Structure

NPC80528 OpenBabel07101718242D 21 22 0 0 1 0 0 0 0 0999 V2000 2.5873 -0.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1419 -0.2284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2346 0.4965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2564 0.7044 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1419 -1.2284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6092 0.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1909 0.0806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1909 -1.5374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 1.0317 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 0.2079 0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9510 -1.8162 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -2.4885 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.9037 1.2396 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6031 -0.7284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2024 1.0827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9474 1.6554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5510 1.7748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 -1.4945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4612 1.7213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 6 2 0 0 0 0 2 5 1 0 0 0 0 2 7 2 0 0 0 0 3 4 1 0 0 0 0 3 14 1 0 0 0 0 4 18 1 1 0 0 0 5 8 2 0 0 0 0 5 12 1 0 0 0 0 6 10 1 0 0 0 0 6 16 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 9 14 1 0 0 0 0 9 19 2 0 0 0 0 10 17 2 0 0 0 0 10 20 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 11 21 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	45272206
ChEMBL	CHEMBL571899
ZINC

Physicochemical Properties

Molecular Weight:	419.91
ALogP:	-0.1903
MLogP:	1.57
XLogP:	0.324
# Rotatable Bonds:	10
Polar Surface Area:	130.3
# H-Bond Aceptor:	8
# H-Bond Donor:	5
# Rings:	2
# Heavy Atoms:	21

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