NPASS Natural Product

Natural Product: NPC474553

Natural Product ID:	NPC474553
Common Name:	Varacin Acetate
IUPAC Name:	N-[2-(6,7-dimethoxy-1,2,3,4,5-benzopentathiepin-9-yl)ethyl]acetamide
Synonyms:	Varacin Acetate
Molecular Formula:	C12H15NO3S5
Standard InCHIKey:	YYUYAJYRINSJTB-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C12H15NO3S5/c1-7(14)13-5-4-8-6-9(15-2)10(16-3)12-11(8)17-19-21-20-18-12/h6H,4-5H2,1-3H3,(H,13,14)
Canonical SMILES:	COc1c(OC)cc(c2c1SSSSS2)CCN=C(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
NPO32529	polycitor sp.	Species	Polycitoridae	Eukaryota				PMID[7769392]

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	=	20	mm	16309305

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 NPC474553 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	149
0.1-0.2	1845
0.2-0.3	9701
0.3-0.4	4330
0.4-0.5	7885
0.5-0.6	6035
0.6-0.7	869
0.7-0.8	64
0.8-0.85	6
0.85-0.9	0
0.9-0.95	4
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9632	High Similarity	NPC475698
0.9357	High Similarity	NPC474652
0.9357	High Similarity	NPC474649
0.9203	High Similarity	NPC59661
0.9091	High Similarity	NPC296858
0.8421	Intermediate Similarity	NPC131440
0.8356	Intermediate Similarity	NPC261940
0.8323	Intermediate Similarity	NPC94292
0.8243	Intermediate Similarity	NPC226601
0.8075	Intermediate Similarity	NPC177023
0.8	Intermediate Similarity	NPC69623
0.7821	Intermediate Similarity	NPC291583
0.7821	Intermediate Similarity	NPC191200
0.7817	Intermediate Similarity	NPC301713
0.7762	Intermediate Similarity	NPC153990
0.773	Intermediate Similarity	NPC130921
0.7551	Intermediate Similarity	NPC214869
0.7551	Intermediate Similarity	NPC93882
0.7551	Intermediate Similarity	NPC130595
0.7532	Intermediate Similarity	NPC28414
0.7532	Intermediate Similarity	NPC298924
0.75	Intermediate Similarity	NPC6854
0.75	Intermediate Similarity	NPC313737
0.75	Intermediate Similarity	NPC285078
0.7483	Intermediate Similarity	NPC114102
0.7482	Intermediate Similarity	NPC120075
0.7466	Intermediate Similarity	NPC155838
0.745	Intermediate Similarity	NPC218530
0.7415	Intermediate Similarity	NPC195749
0.7415	Intermediate Similarity	NPC35961
0.7415	Intermediate Similarity	NPC52029
0.7407	Intermediate Similarity	NPC257143
0.7365	Intermediate Similarity	NPC308885
0.7365	Intermediate Similarity	NPC255550
0.7361	Intermediate Similarity	NPC13020
0.7361	Intermediate Similarity	NPC140359
0.7292	Intermediate Similarity	NPC298486
0.7279	Intermediate Similarity	NPC157740
0.7279	Intermediate Similarity	NPC191302
0.7279	Intermediate Similarity	NPC251571
0.7279	Intermediate Similarity	NPC99798
0.7248	Intermediate Similarity	NPC476570
0.723	Intermediate Similarity	NPC147247
0.723	Intermediate Similarity	NPC246974
0.7211	Intermediate Similarity	NPC156944
0.7211	Intermediate Similarity	NPC251466
0.7192	Intermediate Similarity	NPC300955
0.719	Intermediate Similarity	NPC204848
0.719	Intermediate Similarity	NPC312770
0.719	Intermediate Similarity	NPC160607
0.719	Intermediate Similarity	NPC14600
0.719	Intermediate Similarity	NPC41473
0.7162	Intermediate Similarity	NPC186898
0.7162	Intermediate Similarity	NPC291449
0.7162	Intermediate Similarity	NPC41331
0.7143	Intermediate Similarity	NPC182147
0.7143	Intermediate Similarity	NPC152186
0.7143	Intermediate Similarity	NPC71105
0.7143	Intermediate Similarity	NPC299583
0.7143	Intermediate Similarity	NPC142599
0.7143	Intermediate Similarity	NPC246133
0.7143	Intermediate Similarity	NPC207541
0.7143	Intermediate Similarity	NPC170583
0.7114	Intermediate Similarity	NPC469977
0.7083	Intermediate Similarity	NPC17388
0.7083	Intermediate Similarity	NPC160120
0.7083	Intermediate Similarity	NPC471308
0.7083	Intermediate Similarity	NPC289330
0.7083	Intermediate Similarity	NPC53596
0.7075	Intermediate Similarity	NPC105513
0.7067	Intermediate Similarity	NPC470706
0.7037	Intermediate Similarity	NPC292792
0.7032	Intermediate Similarity	NPC296898
0.702	Intermediate Similarity	NPC329595
0.702	Intermediate Similarity	NPC326599
0.6987	Remote Similarity	NPC77572
0.6986	Remote Similarity	NPC211992
0.6978	Remote Similarity	NPC137685
0.6968	Remote Similarity	NPC254610
0.6954	Remote Similarity	NPC160193
0.6954	Remote Similarity	NPC262641
0.6939	Remote Similarity	NPC471315
0.6939	Remote Similarity	NPC471314
0.6933	Remote Similarity	NPC172403
0.6933	Remote Similarity	NPC291847
0.6929	Remote Similarity	NPC257124
0.6929	Remote Similarity	NPC156840
0.6929	Remote Similarity	NPC166837
0.6929	Remote Similarity	NPC8547
0.6929	Remote Similarity	NPC173746
0.6918	Remote Similarity	NPC183262
0.6903	Remote Similarity	NPC131204
0.6903	Remote Similarity	NPC301050
0.6897	Remote Similarity	NPC43275
0.6894	Remote Similarity	NPC277857
0.6894	Remote Similarity	NPC115144
0.6889	Remote Similarity	NPC12714
0.6889	Remote Similarity	NPC310905
0.6884	Remote Similarity	NPC227894
0.6883	Remote Similarity	NPC473463
0.6875	Remote Similarity	NPC5462
0.6849	Remote Similarity	NPC263835
0.6818	Remote Similarity	NPC160692
0.681	Remote Similarity	NPC182119
0.6792	Remote Similarity	NPC222039
0.6792	Remote Similarity	NPC100478
0.6786	Remote Similarity	NPC246358
0.6786	Remote Similarity	NPC233731
0.6786	Remote Similarity	NPC36108
0.6786	Remote Similarity	NPC7097
0.6779	Remote Similarity	NPC211218
0.6774	Remote Similarity	NPC284855
0.6774	Remote Similarity	NPC282477
0.6768	Remote Similarity	NPC478189
0.6753	Remote Similarity	NPC118419
0.6752	Remote Similarity	NPC193528
0.6748	Remote Similarity	NPC471032
0.6748	Remote Similarity	NPC470935
0.6733	Remote Similarity	NPC62101
0.6733	Remote Similarity	NPC95733
0.6731	Remote Similarity	NPC11147
0.673	Remote Similarity	NPC275150
0.6714	Remote Similarity	NPC146530
0.669	Remote Similarity	NPC221049
0.669	Remote Similarity	NPC195873
0.669	Remote Similarity	NPC21890
0.669	Remote Similarity	NPC139617
0.669	Remote Similarity	NPC55300
0.669	Remote Similarity	NPC78918
0.6688	Remote Similarity	NPC42793
0.6688	Remote Similarity	NPC231884
0.6688	Remote Similarity	NPC167944
0.6688	Remote Similarity	NPC7018
0.6688	Remote Similarity	NPC416184
0.6687	Remote Similarity	NPC275027
0.6687	Remote Similarity	NPC203424
0.6687	Remote Similarity	NPC206372
0.6667	Remote Similarity	NPC268572
0.6647	Remote Similarity	NPC14005
0.6647	Remote Similarity	NPC226941
0.6647	Remote Similarity	NPC108957
0.6646	Remote Similarity	NPC253429
0.6646	Remote Similarity	NPC153644
0.6644	Remote Similarity	NPC293619
0.6644	Remote Similarity	NPC283468
0.6644	Remote Similarity	NPC164386
0.6643	Remote Similarity	NPC165646
0.6643	Remote Similarity	NPC258171
0.6627	Remote Similarity	NPC127402
0.6625	Remote Similarity	NPC66518
0.6622	Remote Similarity	NPC321133
0.6621	Remote Similarity	NPC303370
0.662	Remote Similarity	NPC31279
0.6619	Remote Similarity	NPC42383
0.6605	Remote Similarity	NPC294249
0.6604	Remote Similarity	NPC231572
0.6599	Remote Similarity	NPC205502
0.6599	Remote Similarity	NPC63083
0.6599	Remote Similarity	NPC470626
0.6599	Remote Similarity	NPC474040
0.6599	Remote Similarity	NPC122009
0.6599	Remote Similarity	NPC474214
0.6599	Remote Similarity	NPC255675
0.6597	Remote Similarity	NPC204120
0.6597	Remote Similarity	NPC303522
0.6597	Remote Similarity	NPC165106
0.6596	Remote Similarity	NPC97811
0.6594	Remote Similarity	NPC178902
0.659	Remote Similarity	NPC206941
0.6588	Remote Similarity	NPC329837
0.6582	Remote Similarity	NPC174754
0.6579	Remote Similarity	NPC29477
0.6564	Remote Similarity	NPC327623
0.6564	Remote Similarity	NPC185838
0.6562	Remote Similarity	NPC477837
0.6562	Remote Similarity	NPC477838
0.6562	Remote Similarity	NPC314682
0.6554	Remote Similarity	NPC181969
0.6554	Remote Similarity	NPC299406
0.6554	Remote Similarity	NPC24474
0.6554	Remote Similarity	NPC320987
0.6554	Remote Similarity	NPC310338
0.6554	Remote Similarity	NPC135961
0.6554	Remote Similarity	NPC474320
0.6554	Remote Similarity	NPC281298
0.6554	Remote Similarity	NPC20674
0.6554	Remote Similarity	NPC311595
0.6552	Remote Similarity	NPC294941
0.6549	Remote Similarity	NPC165386
0.6549	Remote Similarity	NPC127326
0.6528	Remote Similarity	NPC146422
0.6527	Remote Similarity	NPC52475
0.6522	Remote Similarity	NPC323204
0.6522	Remote Similarity	NPC328750
0.6522	Remote Similarity	NPC213206
0.6522	Remote Similarity	NPC474915
0.6522	Remote Similarity	NPC188163
0.651	Remote Similarity	NPC177475
0.651	Remote Similarity	NPC165133
0.651	Remote Similarity	NPC35071

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC474553 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	146
0.1-0.2	924
0.2-0.3	1434
0.3-0.4	2725
0.4-0.5	2540
0.5-0.6	1153
0.6-0.7	230
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
0.7551	Intermediate Similarity	NPD2674	Phase 3
0.7365	Intermediate Similarity	NPD3145	Approved
0.7365	Intermediate Similarity	NPD3144	Approved
0.7255	Intermediate Similarity	NPD2161	Phase 2
0.7215	Intermediate Similarity	NPD4739	Approved
0.7161	Intermediate Similarity	NPD7153	Discontinued
0.7123	Intermediate Similarity	NPD1669	Approved
0.707	Intermediate Similarity	NPD6331	Phase 2
0.7	Intermediate Similarity	NPD5752	Clinical (unspecified phase)
0.6994	Remote Similarity	NPD1642	Discontinued
0.6987	Remote Similarity	NPD1375	Discontinued
0.697	Remote Similarity	NPD487	Discontinued
0.6959	Remote Similarity	NPD730	Discontinued
0.6954	Remote Similarity	NPD2669	Clinical (unspecified phase)
0.6929	Remote Similarity	NPD228	Approved
0.6908	Remote Similarity	NPD5718	Phase 2
0.6892	Remote Similarity	NPD3676	Clinical (unspecified phase)
0.6864	Remote Similarity	NPD2644	Approved
0.6863	Remote Similarity	NPD554	Clinical (unspecified phase)
0.6855	Remote Similarity	NPD6658	Clinical (unspecified phase)
0.6821	Remote Similarity	NPD5708	Clinical (unspecified phase)
0.6748	Remote Similarity	NPD52	Approved
0.6748	Remote Similarity	NPD7526	Approved
0.6748	Remote Similarity	NPD7527	Clinical (unspecified phase)
0.6733	Remote Similarity	NPD2922	Phase 1
0.6688	Remote Similarity	NPD6895	Approved
0.6688	Remote Similarity	NPD6896	Approved
0.6687	Remote Similarity	NPD4180	Approved
0.6687	Remote Similarity	NPD3060	Approved
0.6687	Remote Similarity	NPD4179	Approved
0.6687	Remote Similarity	NPD4123	Phase 3
0.6687	Remote Similarity	NPD1771	Clinical (unspecified phase)
0.6687	Remote Similarity	NPD4162	Approved
0.6647	Remote Similarity	NPD5089	Approved
0.6647	Remote Similarity	NPD5090	Approved
0.6646	Remote Similarity	NPD5261	Clinical (unspecified phase)
0.6645	Remote Similarity	NPD840	Approved
0.6645	Remote Similarity	NPD1726	Clinical (unspecified phase)
0.6645	Remote Similarity	NPD839	Approved
0.6627	Remote Similarity	NPD4005	Discontinued
0.6624	Remote Similarity	NPD2653	Approved
0.6623	Remote Similarity	NPD1024	Discontinued
0.6622	Remote Similarity	NPD2667	Approved
0.6622	Remote Similarity	NPD2668	Approved
0.6605	Remote Similarity	NPD5241	Discontinued
0.6601	Remote Similarity	NPD1712	Approved
0.6597	Remote Similarity	NPD5283	Phase 1
0.6581	Remote Similarity	NPD5111	Phase 2
0.6581	Remote Similarity	NPD5110	Phase 2
0.6581	Remote Similarity	NPD5109	Approved
0.6568	Remote Similarity	NPD5773	Approved
0.6568	Remote Similarity	NPD5772	Approved
0.655	Remote Similarity	NPD4055	Discovery
0.6541	Remote Similarity	NPD6028	Clinical (unspecified phase)
0.6541	Remote Similarity	NPD6029	Clinical (unspecified phase)
0.6528	Remote Similarity	NPD9377	Approved
0.6528	Remote Similarity	NPD9379	Approved
0.6528	Remote Similarity	NPD821	Approved
0.6522	Remote Similarity	NPD1044	Clinical (unspecified phase)
0.6522	Remote Similarity	NPD4664	Clinical (unspecified phase)
0.6519	Remote Similarity	NPD2157	Approved
0.6491	Remote Similarity	NPD3075	Approved
0.6488	Remote Similarity	NPD4678	Approved
0.6488	Remote Similarity	NPD4675	Approved
0.6481	Remote Similarity	NPD4236	Phase 3
0.6481	Remote Similarity	NPD4237	Approved
0.6478	Remote Similarity	NPD6111	Discontinued
0.6471	Remote Similarity	NPD5563	Clinical (unspecified phase)
0.6453	Remote Similarity	NPD7975	Clinical (unspecified phase)
0.6446	Remote Similarity	NPD2236	Approved
0.6424	Remote Similarity	NPD776	Approved
0.6412	Remote Similarity	NPD7945	Clinical (unspecified phase)
0.6407	Remote Similarity	NPD6662	Clinical (unspecified phase)
0.6402	Remote Similarity	NPD2219	Phase 1
0.6395	Remote Similarity	NPD709	Approved
0.6392	Remote Similarity	NPD1558	Phase 1
0.6382	Remote Similarity	NPD2233	Approved
0.6382	Remote Similarity	NPD2232	Approved
0.6382	Remote Similarity	NPD2230	Approved
0.638	Remote Similarity	NPD5177	Phase 3
0.6379	Remote Similarity	NPD7201	Clinical (unspecified phase)
0.6369	Remote Similarity	NPD1039	Discontinued
0.6369	Remote Similarity	NPD3687	Approved
0.6369	Remote Similarity	NPD3686	Approved
0.6364	Remote Similarity	NPD7124	Phase 2
0.6358	Remote Similarity	NPD1803	Phase 3
0.6358	Remote Similarity	NPD5085	Clinical (unspecified phase)
0.634	Remote Similarity	NPD3685	Discontinued
0.6337	Remote Similarity	NPD2563	Approved
0.6337	Remote Similarity	NPD6374	Clinical (unspecified phase)
0.6337	Remote Similarity	NPD2560	Approved
0.6335	Remote Similarity	NPD4108	Discontinued
0.6335	Remote Similarity	NPD3693	Clinical (unspecified phase)
0.6333	Remote Similarity	NPD1357	Approved
0.6331	Remote Similarity	NPD746	Clinical (unspecified phase)
0.6331	Remote Similarity	NPD6055	Clinical (unspecified phase)
0.6325	Remote Similarity	NPD1787	Approved
0.6325	Remote Similarity	NPD1785	Approved
0.6325	Remote Similarity	NPD1786	Approved
0.6319	Remote Similarity	NPD3655	Clinical (unspecified phase)
0.6316	Remote Similarity	NPD5720	Discontinued
0.6312	Remote Similarity	NPD1772	Clinical (unspecified phase)
0.631	Remote Similarity	NPD2122	Discontinued
0.6303	Remote Similarity	NPD5084	Clinical (unspecified phase)
0.6294	Remote Similarity	NPD6876	Approved
0.6294	Remote Similarity	NPD6875	Approved
0.6291	Remote Similarity	NPD9384	Approved
0.6291	Remote Similarity	NPD9381	Approved
0.6287	Remote Similarity	NPD4584	Approved
0.6287	Remote Similarity	NPD1754	Clinical (unspecified phase)
0.6279	Remote Similarity	NPD1006	Clinical (unspecified phase)
0.6275	Remote Similarity	NPD1244	Clinical (unspecified phase)
0.6271	Remote Similarity	NPD4083	Discontinued
0.6265	Remote Similarity	NPD6783	Clinical (unspecified phase)
0.6264	Remote Similarity	NPD5604	Discontinued
0.6258	Remote Similarity	NPD3656	Approved
0.6257	Remote Similarity	NPD1757	Discontinued
0.6257	Remote Similarity	NPD7109	Clinical (unspecified phase)
0.6257	Remote Similarity	NPD4773	Phase 2
0.6257	Remote Similarity	NPD4772	Phase 2
0.6257	Remote Similarity	NPD7110	Phase 1
0.625	Remote Similarity	NPD1351	Approved
0.625	Remote Similarity	NPD1350	Approved
0.625	Remote Similarity	NPD7802	Discontinued
0.625	Remote Similarity	NPD1349	Approved
0.625	Remote Similarity	NPD2684	Approved
0.6242	Remote Similarity	NPD600	Approved
0.6242	Remote Similarity	NPD596	Approved
0.6234	Remote Similarity	NPD9622	Approved
0.6226	Remote Similarity	NPD3058	Clinical (unspecified phase)
0.6226	Remote Similarity	NPD1423	Approved
0.6226	Remote Similarity	NPD7477	Discontinued
0.622	Remote Similarity	NPD1372	Clinical (unspecified phase)
0.622	Remote Similarity	NPD2808	Discontinued
0.6218	Remote Similarity	NPD558	Phase 2
0.6218	Remote Similarity	NPD7905	Discontinued
0.6218	Remote Similarity	NPD6584	Phase 3
0.6218	Remote Similarity	NPD9621	Approved
0.6218	Remote Similarity	NPD9620	Approved
0.6218	Remote Similarity	NPD9619	Approved
0.6216	Remote Similarity	NPD593	Approved
0.6216	Remote Similarity	NPD595	Approved
0.6213	Remote Similarity	NPD3639	Approved
0.6213	Remote Similarity	NPD6030	Approved
0.6213	Remote Similarity	NPD6031	Approved
0.6213	Remote Similarity	NPD3641	Approved
0.6213	Remote Similarity	NPD3640	Phase 3
0.6211	Remote Similarity	NPD2492	Phase 1
0.6209	Remote Similarity	NPD3705	Approved
0.6205	Remote Similarity	NPD5307	Clinical (unspecified phase)
0.6201	Remote Similarity	NPD5602	Clinical (unspecified phase)
0.62	Remote Similarity	NPD5536	Phase 2
0.6194	Remote Similarity	NPD9634	Clinical (unspecified phase)
0.619	Remote Similarity	NPD1424	Approved
0.6188	Remote Similarity	NPD5837	Clinical (unspecified phase)
0.6188	Remote Similarity	NPD2238	Phase 2
0.6185	Remote Similarity	NPD2977	Approved
0.6185	Remote Similarity	NPD6818	Clinical (unspecified phase)
0.6185	Remote Similarity	NPD2978	Approved
0.6176	Remote Similarity	NPD4210	Discontinued
0.6176	Remote Similarity	NPD2883	Discontinued
0.6169	Remote Similarity	NPD2235	Phase 2
0.6169	Remote Similarity	NPD2337	Clinical (unspecified phase)
0.6169	Remote Similarity	NPD2231	Phase 2
0.6154	Remote Similarity	NPD3647	Clinical (unspecified phase)
0.6154	Remote Similarity	NPD1819	Approved
0.6154	Remote Similarity	NPD3053	Approved
0.6154	Remote Similarity	NPD1820	Approved
0.6154	Remote Similarity	NPD6390	Discontinued
0.6154	Remote Similarity	NPD1817	Approved
0.6154	Remote Similarity	NPD3055	Approved
0.6154	Remote Similarity	NPD1818	Approved
0.614	Remote Similarity	NPD4017	Approved
0.614	Remote Similarity	NPD824	Approved
0.6131	Remote Similarity	NPD4357	Discontinued
0.6129	Remote Similarity	NPD1421	Approved
0.6129	Remote Similarity	NPD4379	Clinical (unspecified phase)
0.6129	Remote Similarity	NPD1420	Approved
0.6125	Remote Similarity	NPD3531	Approved
0.6125	Remote Similarity	NPD3532	Approved
0.6125	Remote Similarity	NPD3530	Approved
0.6124	Remote Similarity	NPD6071	Discontinued
0.6121	Remote Similarity	NPD2030	Discontinued
0.6111	Remote Similarity	NPD4579	Clinical (unspecified phase)
0.6108	Remote Similarity	NPD3692	Discontinued
0.6107	Remote Similarity	NPD1793	Approved
0.6107	Remote Similarity	NPD9299	Approved
0.6107	Remote Similarity	NPD1791	Approved
0.6101	Remote Similarity	NPD3027	Phase 3
0.6098	Remote Similarity	NPD3175	Clinical (unspecified phase)
0.6096	Remote Similarity	NPD6841	Approved
0.6096	Remote Similarity	NPD6843	Phase 3
0.6096	Remote Similarity	NPD6842	Approved
0.609	Remote Similarity	NPD5311	Approved
0.609	Remote Similarity	NPD5310	Approved
0.609	Remote Similarity	NPD196	Phase 1
0.6081	Remote Similarity	NPD7843	Approved
0.608	Remote Similarity	NPD7832	Clinical (unspecified phase)
0.608	Remote Similarity	NPD7833	Phase 2
0.608	Remote Similarity	NPD7831	Phase 2

Structure

NPC474553 OpenBabel07101719242D 21 22 0 0 0 0 0 0 0 0999 V2000 3.0567 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7887 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9227 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0567 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1906 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9227 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0567 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0567 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9227 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0567 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1906 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1906 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1906 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9227 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7887 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0567 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4088 -1.1235 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4088 1.1235 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4339 -0.9010 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4339 0.9010 0.0000 S 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 7 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 13 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 13 2 3 0 0 0 7 14 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 11 12 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 21 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	10474971
ChEMBL	CHEMBL471811
ZINC

Physicochemical Properties

Molecular Weight:	380.97
ALogP:	2.8207
MLogP:	1.79
XLogP:	2.316
# Rotatable Bonds:	9
Polar Surface Area:	177.55
# H-Bond Aceptor:	2
# H-Bond Donor:	1
# Rings:	2
# Heavy Atoms:	21

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