NPASS Natural Product

Natural Product: NPC475920

Natural Product ID:	NPC475920
Common Name:	Barbamide
IUPAC Name:	(E)-6,6,6-trichloro-3-methoxy-N,5-dimethyl-N-[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]hex-2-enamide
Synonyms:	Barbamide
Molecular Formula:	C20H23Cl3N2O2S
Standard InCHIKey:	UGNRFJOMRFTXSQ-DTQAZKPQSA-N
Standard InCHI:	InChI=1S/C20H23Cl3N2O2S/c1-14(20(21,22)23)11-16(27-3)13-18(26)25(2)17(19-24-9-10-28-19)12-15-7-5-4-6-8-15/h4-10,13-14,17H,11-12H2,1-3H3/b16-13+
Canonical SMILES:	CO/C(=C/C(=O)N(C(c1nccs1)Cc1ccccc1)C)/CC(C(Cl)(Cl)Cl)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
NPO26389	Lyngbya majuscula	Species	Oscillatoriaceae	Bacteria		Caribbean		PMID[8699186]

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
NPT3469	Organism	Biomphalaria glabrata	Biomphalaria glabrata	LC100	=	100	ug/ml	Open TG-GATES in vivo data: Biochemistry

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 NPC475920 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	214
0.1-0.2	2601
0.2-0.3	11766
0.3-0.4	12307
0.4-0.5	3063
0.5-0.6	895
0.6-0.7	36
0.7-0.8	7
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
0.7886	Intermediate Similarity	NPC161143
0.7701	Intermediate Similarity	NPC75498
0.766	Intermediate Similarity	NPC257511
0.758	Intermediate Similarity	NPC478253
0.758	Intermediate Similarity	NPC478254
0.7554	Intermediate Similarity	NPC106235
0.7554	Intermediate Similarity	NPC239660
0.6946	Remote Similarity	NPC478251
0.6946	Remote Similarity	NPC478252
0.6878	Remote Similarity	NPC122427
0.6878	Remote Similarity	NPC329961
0.6806	Remote Similarity	NPC165538
0.6709	Remote Similarity	NPC278902
0.6667	Remote Similarity	NPC96016
0.6667	Remote Similarity	NPC145047
0.6667	Remote Similarity	NPC86490
0.6612	Remote Similarity	NPC476103
0.6562	Remote Similarity	NPC137705
0.6557	Remote Similarity	NPC24990
0.6524	Remote Similarity	NPC476080
0.6524	Remote Similarity	NPC475534
0.6524	Remote Similarity	NPC161242
0.6489	Remote Similarity	NPC475330
0.6455	Remote Similarity	NPC174652
0.6455	Remote Similarity	NPC25316
0.6455	Remote Similarity	NPC229160
0.6455	Remote Similarity	NPC263485
0.639	Remote Similarity	NPC145178
0.639	Remote Similarity	NPC14877
0.639	Remote Similarity	NPC475350
0.6344	Remote Similarity	NPC91895
0.6298	Remote Similarity	NPC251036
0.6225	Remote Similarity	NPC143325
0.6185	Remote Similarity	NPC65408
0.6154	Remote Similarity	NPC49051
0.6114	Remote Similarity	NPC164228
0.6099	Remote Similarity	NPC200214
0.607	Remote Similarity	NPC294693
0.6062	Remote Similarity	NPC12649
0.6043	Remote Similarity	NPC478182
0.6036	Remote Similarity	NPC475196
0.6011	Remote Similarity	NPC473886
0.6	Remote Similarity	NPC300315
0.5943	Remote Similarity	NPC89489
0.5916	Remote Similarity	NPC116961
0.5912	Remote Similarity	NPC283783
0.5907	Remote Similarity	NPC469529
0.5882	Remote Similarity	NPC293487
0.5882	Remote Similarity	NPC275393
0.587	Remote Similarity	NPC216713
0.5868	Remote Similarity	NPC265605
0.5868	Remote Similarity	NPC182570
0.5868	Remote Similarity	NPC48564
0.5859	Remote Similarity	NPC228835
0.5856	Remote Similarity	NPC285731
0.5843	Remote Similarity	NPC315348
0.5843	Remote Similarity	NPC32002
0.5843	Remote Similarity	NPC468984
0.5842	Remote Similarity	NPC473763
0.5842	Remote Similarity	NPC117244
0.5833	Remote Similarity	NPC65080
0.5814	Remote Similarity	NPC287895
0.5812	Remote Similarity	NPC114637
0.5812	Remote Similarity	NPC478183
0.58	Remote Similarity	NPC94752
0.5789	Remote Similarity	NPC478184
0.5787	Remote Similarity	NPC61011
0.5787	Remote Similarity	NPC73994
0.5784	Remote Similarity	NPC198673
0.5784	Remote Similarity	NPC470823
0.5784	Remote Similarity	NPC472260
0.5778	Remote Similarity	NPC322878
0.5776	Remote Similarity	NPC475013
0.5767	Remote Similarity	NPC31385
0.5767	Remote Similarity	NPC110602
0.5767	Remote Similarity	NPC75726
0.5765	Remote Similarity	NPC83774
0.5765	Remote Similarity	NPC248454
0.5753	Remote Similarity	NPC281094
0.5751	Remote Similarity	NPC32534
0.5749	Remote Similarity	NPC168911
0.5744	Remote Similarity	NPC469938
0.5743	Remote Similarity	NPC213629
0.574	Remote Similarity	NPC153467
0.5737	Remote Similarity	NPC478185
0.5736	Remote Similarity	NPC11126
0.573	Remote Similarity	NPC471312
0.5729	Remote Similarity	NPC163055
0.5722	Remote Similarity	NPC238499
0.5707	Remote Similarity	NPC471957
0.5707	Remote Similarity	NPC16659
0.5706	Remote Similarity	NPC476048
0.57	Remote Similarity	NPC46895
0.5691	Remote Similarity	NPC471680
0.5687	Remote Similarity	NPC138562
0.5685	Remote Similarity	NPC14325
0.5685	Remote Similarity	NPC64436
0.5685	Remote Similarity	NPC28848
0.568	Remote Similarity	NPC252878
0.5673	Remote Similarity	NPC239954
0.5673	Remote Similarity	NPC212213
0.5668	Remote Similarity	NPC161108
0.5662	Remote Similarity	NPC79386
0.566	Remote Similarity	NPC474973
0.566	Remote Similarity	NPC130898
0.566	Remote Similarity	NPC474804
0.5657	Remote Similarity	NPC248462
0.5657	Remote Similarity	NPC265710
0.5655	Remote Similarity	NPC476990
0.5652	Remote Similarity	NPC13470
0.5647	Remote Similarity	NPC46427
0.5642	Remote Similarity	NPC150259
0.5641	Remote Similarity	NPC11466
0.564	Remote Similarity	NPC273714
0.5628	Remote Similarity	NPC24864
0.5628	Remote Similarity	NPC249662
0.5625	Remote Similarity	NPC311276
0.5625	Remote Similarity	NPC272483
0.5621	Remote Similarity	NPC202521
0.5616	Remote Similarity	NPC17059
0.5614	Remote Similarity	NPC475568
0.5611	Remote Similarity	NPC469427
0.5611	Remote Similarity	NPC469426
0.5608	Remote Similarity	NPC51054
0.5608	Remote Similarity	NPC169586
0.5607	Remote Similarity	NPC475604
0.5606	Remote Similarity	NPC473380
0.5606	Remote Similarity	NPC240088
0.5604	Remote Similarity	NPC476454
0.56	Remote Similarity	NPC475090
0.56	Remote Similarity	NPC475105
0.56	Remote Similarity	NPC329896

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC475920 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	168
0.1-0.2	642
0.2-0.3	1041
0.3-0.4	1860
0.4-0.5	4004
0.5-0.6	1388
0.6-0.7	57
0.7-0.8	1
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
0.7554	Intermediate Similarity	NPD8339	Clinical (unspecified phase)
0.6862	Remote Similarity	NPD6632	Clinical (unspecified phase)
0.6802	Remote Similarity	NPD1004	Phase 2
0.6802	Remote Similarity	NPD1005	Phase 2
0.6754	Remote Similarity	NPD4949	Discontinued
0.6738	Remote Similarity	NPD7977	Clinical (unspecified phase)
0.67	Remote Similarity	NPD8071	Approved
0.6667	Remote Similarity	NPD6092	Discontinued
0.6649	Remote Similarity	NPD6044	Discontinued
0.6647	Remote Similarity	NPD740	Clinical (unspecified phase)
0.6607	Remote Similarity	NPD206	Clinical (unspecified phase)
0.6584	Remote Similarity	NPD8260	Approved
0.6583	Remote Similarity	NPD7321	Clinical (unspecified phase)
0.6562	Remote Similarity	NPD6349	Phase 1
0.6554	Remote Similarity	NPD5189	Clinical (unspecified phase)
0.6537	Remote Similarity	NPD7195	Clinical (unspecified phase)
0.6529	Remote Similarity	NPD714	Clinical (unspecified phase)
0.6528	Remote Similarity	NPD6348	Clinical (unspecified phase)
0.648	Remote Similarity	NPD5634	Approved
0.6457	Remote Similarity	NPD1939	Approved
0.6437	Remote Similarity	NPD649	Clinical (unspecified phase)
0.6333	Remote Similarity	NPD4436	Clinical (unspecified phase)
0.6304	Remote Similarity	NPD1545	Discontinued
0.6294	Remote Similarity	NPD3288	Approved
0.6284	Remote Similarity	NPD3272	Approved
0.6284	Remote Similarity	NPD3273	Approved
0.6283	Remote Similarity	NPD7104	Clinical (unspecified phase)
0.6263	Remote Similarity	NPD5755	Clinical (unspecified phase)
0.6237	Remote Similarity	NPD5636	Discontinued
0.623	Remote Similarity	NPD3388	Phase 1
0.6223	Remote Similarity	NPD754	Clinical (unspecified phase)
0.6214	Remote Similarity	NPD5864	Phase 2
0.6209	Remote Similarity	NPD2767	Approved
0.6209	Remote Similarity	NPD2768	Approved
0.6207	Remote Similarity	NPD1881	Approved
0.6204	Remote Similarity	NPD5987	Approved
0.6204	Remote Similarity	NPD5986	Approved
0.6193	Remote Similarity	NPD4510	Discontinued
0.6188	Remote Similarity	NPD7049	Clinical (unspecified phase)
0.6185	Remote Similarity	NPD201	Phase 2
0.6185	Remote Similarity	NPD200	Phase 2
0.615	Remote Similarity	NPD3929	Clinical (unspecified phase)
0.6138	Remote Similarity	NPD647	Approved
0.6131	Remote Similarity	NPD7127	Clinical (unspecified phase)
0.6117	Remote Similarity	NPD8272	Phase 2
0.6103	Remote Similarity	NPD2417	Approved
0.6103	Remote Similarity	NPD2416	Approved
0.61	Remote Similarity	NPD2717	Phase 2
0.6091	Remote Similarity	NPD5590	Clinical (unspecified phase)
0.6087	Remote Similarity	NPD2849	Clinical (unspecified phase)
0.6082	Remote Similarity	NPD963	Discontinued
0.6058	Remote Similarity	NPD5011	Clinical (unspecified phase)
0.6029	Remote Similarity	NPD2548	Clinical (unspecified phase)
0.6029	Remote Similarity	NPD6239	Discontinued
0.6019	Remote Similarity	NPD3015	Discontinued
0.601	Remote Similarity	NPD7289	Clinical (unspecified phase)
0.601	Remote Similarity	NPD6156	Clinical (unspecified phase)
0.6	Remote Similarity	NPD6389	Clinical (unspecified phase)
0.599	Remote Similarity	NPD2299	Phase 1
0.5989	Remote Similarity	NPD4384	Clinical (unspecified phase)
0.5988	Remote Similarity	NPD4680	Discontinued
0.598	Remote Similarity	NPD3469	Phase 3
0.5979	Remote Similarity	NPD4174	Clinical (unspecified phase)
0.5969	Remote Similarity	NPD5092	Clinical (unspecified phase)
0.5967	Remote Similarity	NPD2089	Clinical (unspecified phase)
0.5955	Remote Similarity	NPD7711	Discontinued
0.5944	Remote Similarity	NPD9725	Approved
0.5943	Remote Similarity	NPD792	Discontinued
0.5935	Remote Similarity	NPD3848	Phase 2
0.5922	Remote Similarity	NPD5814	Approved
0.5922	Remote Similarity	NPD5813	Approved
0.592	Remote Similarity	NPD5260	Approved
0.592	Remote Similarity	NPD5258	Approved
0.592	Remote Similarity	NPD1977	Clinical (unspecified phase)
0.5916	Remote Similarity	NPD4973	Approved
0.5909	Remote Similarity	NPD3279	Phase 2
0.5906	Remote Similarity	NPD4125	Approved
0.5904	Remote Similarity	NPD5315	Discontinued
0.59	Remote Similarity	NPD2850	Phase 1
0.59	Remote Similarity	NPD2851	Clinical (unspecified phase)
0.5899	Remote Similarity	NPD5893	Discontinued
0.5896	Remote Similarity	NPD2806	Phase 2
0.5889	Remote Similarity	NPD5503	Approved
0.5889	Remote Similarity	NPD5502	Approved
0.5888	Remote Similarity	NPD1745	Approved
0.5888	Remote Similarity	NPD5106	Approved
0.5888	Remote Similarity	NPD5105	Approved
0.5885	Remote Similarity	NPD4906	Approved
0.5885	Remote Similarity	NPD4905	Approved
0.5885	Remote Similarity	NPD4903	Approved
0.5879	Remote Similarity	NPD1661	Suspended
0.5879	Remote Similarity	NPD6217	Discontinued
0.5874	Remote Similarity	NPD5828	Phase 2
0.5872	Remote Similarity	NPD4933	Clinical (unspecified phase)
0.5871	Remote Similarity	NPD3474	Discovery
0.5871	Remote Similarity	NPD2755	Discontinued
0.587	Remote Similarity	NPD5965	Clinical (unspecified phase)
0.5869	Remote Similarity	NPD3223	Clinical (unspecified phase)
0.5869	Remote Similarity	NPD2784	Clinical (unspecified phase)
0.5869	Remote Similarity	NPD5470	Clinical (unspecified phase)
0.5868	Remote Similarity	NPD268	Approved
0.5868	Remote Similarity	NPD271	Approved
0.5868	Remote Similarity	NPD270	Clinical (unspecified phase)
0.5867	Remote Similarity	NPD3927	Phase 2
0.5864	Remote Similarity	NPD5094	Approved
0.5864	Remote Similarity	NPD2413	Phase 2
0.5857	Remote Similarity	NPD4904	Approved
0.5851	Remote Similarity	NPD2511	Approved
0.5847	Remote Similarity	NPD1188	Approved
0.5843	Remote Similarity	NPD2073	Approved
0.5843	Remote Similarity	NPD2022	Approved
0.5843	Remote Similarity	NPD2075	Approved
0.5843	Remote Similarity	NPD2087	Approved
0.5843	Remote Similarity	NPD2088	Approved
0.5843	Remote Similarity	NPD2074	Approved
0.5843	Remote Similarity	NPD2072	Approved
0.5838	Remote Similarity	NPD3476	Approved
0.5838	Remote Similarity	NPD3475	Approved
0.5838	Remote Similarity	NPD4011	Clinical (unspecified phase)
0.5837	Remote Similarity	NPD6888	Discontinued
0.5833	Remote Similarity	NPD3395	Approved
0.5833	Remote Similarity	NPD3396	Approved
0.5833	Remote Similarity	NPD5904	Clinical (unspecified phase)
0.5833	Remote Similarity	NPD5702	Clinical (unspecified phase)
0.5829	Remote Similarity	NPD4415	Approved
0.5825	Remote Similarity	NPD1260	Approved
0.5822	Remote Similarity	NPD2853	Approved
0.5822	Remote Similarity	NPD4928	Approved
0.5822	Remote Similarity	NPD4929	Approved
0.5822	Remote Similarity	NPD4930	Approved
0.5821	Remote Similarity	NPD2015	Discontinued
0.582	Remote Similarity	NPD6771	Discontinued
0.5818	Remote Similarity	NPD2321	Approved
0.5817	Remote Similarity	NPD5259	Phase 3
0.5813	Remote Similarity	NPD981	Phase 2
0.5806	Remote Similarity	NPD5524	Approved
0.5806	Remote Similarity	NPD6627	Discontinued
0.5806	Remote Similarity	NPD1597	Phase 1
0.5806	Remote Similarity	NPD5523	Approved
0.5802	Remote Similarity	NPD4960	Approved
0.5802	Remote Similarity	NPD4959	Approved
0.5801	Remote Similarity	NPD3401	Clinical (unspecified phase)
0.5797	Remote Similarity	NPD6137	Clinical (unspecified phase)
0.5795	Remote Similarity	NPD2716	Discontinued
0.5795	Remote Similarity	NPD2771	Approved
0.5792	Remote Similarity	NPD6173	Approved
0.5785	Remote Similarity	NPD8284	Discontinued
0.5784	Remote Similarity	NPD3460	Discontinued
0.578	Remote Similarity	NPD2048	Approved
0.578	Remote Similarity	NPD2051	Approved
0.578	Remote Similarity	NPD2047	Approved
0.578	Remote Similarity	NPD2043	Approved
0.578	Remote Similarity	NPD21	Approved
0.578	Remote Similarity	NPD2050	Clinical (unspecified phase)
0.578	Remote Similarity	NPD2046	Approved
0.578	Remote Similarity	NPD2049	Clinical (unspecified phase)
0.578	Remote Similarity	NPD2044	Approved
0.578	Remote Similarity	NPD2045	Approved
0.5777	Remote Similarity	NPD6224	Clinical (unspecified phase)
0.5777	Remote Similarity	NPD7021	Clinical (unspecified phase)
0.5775	Remote Similarity	NPD2000	Phase 3
0.5775	Remote Similarity	NPD3856	Clinical (unspecified phase)
0.5775	Remote Similarity	NPD1999	Phase 3
0.5775	Remote Similarity	NPD1473	Approved
0.5769	Remote Similarity	NPD1364	Approved
0.5769	Remote Similarity	NPD1365	Approved
0.5769	Remote Similarity	NPD1366	Approved
0.5767	Remote Similarity	NPD3767	Approved
0.5767	Remote Similarity	NPD3766	Approved
0.5767	Remote Similarity	NPD3768	Phase 2
0.5764	Remote Similarity	NPD3517	Clinical (unspecified phase)
0.5762	Remote Similarity	NPD4044	Discontinued
0.5761	Remote Similarity	NPD5638	Approved
0.5761	Remote Similarity	NPD5229	Approved
0.5761	Remote Similarity	NPD5230	Approved
0.5756	Remote Similarity	NPD2118	Approved
0.5756	Remote Similarity	NPD2119	Approved
0.575	Remote Similarity	NPD5555	Phase 1
0.5744	Remote Similarity	NPD3859	Clinical (unspecified phase)
0.5743	Remote Similarity	NPD8110	Clinical (unspecified phase)
0.5743	Remote Similarity	NPD2775	Phase 1
0.5739	Remote Similarity	NPD7241	Phase 3
0.5739	Remote Similarity	NPD2893	Phase 3
0.5739	Remote Similarity	NPD7242	Phase 3
0.5738	Remote Similarity	NPD962	Phase 3
0.5735	Remote Similarity	NPD6288	Clinical (unspecified phase)
0.573	Remote Similarity	NPD3480	Approved
0.5728	Remote Similarity	NPD7027	Phase 3
0.5728	Remote Similarity	NPD3127	Clinical (unspecified phase)
0.5727	Remote Similarity	NPD4850	Phase 1
0.5722	Remote Similarity	NPD6193	Clinical (unspecified phase)
0.5722	Remote Similarity	NPD3609	Approved
0.5722	Remote Similarity	NPD3610	Approved
0.5722	Remote Similarity	NPD6639	Clinical (unspecified phase)
0.5721	Remote Similarity	NPD5820	Clinical (unspecified phase)
0.5714	Remote Similarity	NPD7826	Clinical (unspecified phase)
0.5714	Remote Similarity	NPD704	Clinical (unspecified phase)
0.5714	Remote Similarity	NPD7816	Clinical (unspecified phase)
0.5714	Remote Similarity	NPD4509	Discontinued
0.5714	Remote Similarity	NPD4075	Phase 2

Structure

NPC475920 OpenBabel07101718182D 28 29 0 0 1 0 0 0 0 0999 V2000 -3.5211 -0.9122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0570 3.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3871 1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2731 0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4071 0.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2731 1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5411 0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4071 2.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6551 0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6750 2.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7891 2.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5211 0.0878 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5411 1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6551 1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 1.5878 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9230 1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3871 0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8871 1.4538 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.8871 1.4538 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.2532 0.0878 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6180 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0570 2.0878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9230 0.5878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5211 2.0878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 25 1 0 0 0 0 3 27 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 15 2 0 0 0 0 8 15 1 0 0 0 0 9 10 2 0 0 0 0 9 24 1 0 0 0 0 10 28 1 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 12 15 1 0 0 0 0 12 17 1 0 0 0 0 13 16 2 0 0 0 0 13 18 1 0 0 0 0 14 20 1 0 0 0 0 16 27 1 0 0 0 0 17 19 1 0 0 0 0 17 25 1 0 0 0 0 18 25 1 0 0 0 0 18 26 2 0 0 0 0 19 24 2 0 0 0 0 19 28 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	10695334
ChEMBL	CHEMBL518557
ZINC

Physicochemical Properties

Molecular Weight:	460.05
ALogP:	1.8166
MLogP:	2.78
XLogP:	6.997
# Rotatable Bonds:	16
Polar Surface Area:	70.67
# H-Bond Aceptor:	4
# H-Bond Donor:	0
# Rings:	2
# Heavy Atoms:	28

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