NPASS Natural Product

Natural Product: NPC329305

Natural Product ID:	NPC329305
Common Name:	Spiruchostatin C
IUPAC Name:	(1S,5S,6R,9S,15E,20R)-6-[(2S)-butan-2-yl]-5-hydroxy-20-(2-methylsulfinylethyl)-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone
Synonyms:	Spiruchostatin C
Molecular Formula:	C23H37N3O7S3
Standard InCHIKey:	DISXKJJDDVRQSD-KLMIADJASA-N
Standard InCHI:	InChI=1S/C23H37N3O7S3/c1-4-14(2)21-18(27)12-20(29)33-15-7-5-6-9-34-35-13-17(23(31)26-21)25-22(30)16(8-10-36(3)32)24-19(28)11-15/h5,7,14-18,21,27H,4,6,8-13H2,1-3H3,(H,24,28)(H,25,30)(H,26,31)/b7-5+/t14-,15+,16+,17+,18-,21+,36?/m0/s1
Canonical SMILES:	CC[C@@H]([C@H]1N=C(O)[C@H]2CSSCC/C=C/[C@@H](OC(=O)C[C@@H]1O)CC(=N[C@@H](C(=N2)O)CCS(=O)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
NPO3190	Burkholderia thailandensis	Species	Burkholderiaceae	Bacteria				PMID[21967146]

Biological Activity

Activity Type	# Activity
GI50	39
IC50	2
Others	38

Activity Type	# Activity
Cell Line	69
Individual Protein	3
Others	7

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT371	Cell Line	UO-31	Homo sapiens	TGI	=	320	nM	21967146
NPT369	Cell Line	ACHN	Homo sapiens	TGI	=	180	nM	21967146
NPT784	Cell Line	MDA-MB-468	Homo sapiens	TGI	=	23	nM	21967146
NPT406	Cell Line	RXF 393	Homo sapiens	TGI	=	16	nM	21967146
NPT407	Cell Line	COLO 205	Homo sapiens	TGI	=	8	nM	21967146
NPT403	Cell Line	UACC-257	Homo sapiens	TGI	=	33	nM	21967146
NPT380	Cell Line	U-251	Homo sapiens	TGI	=	12	nM	21967146
NPT82	Cell Line	MDA-MB-231	Homo sapiens	TGI	=	150	nM	21967146
NPT376	Cell Line	A498	Homo sapiens	TGI	=	12	nM	21967146
NPT399	Cell Line	SF-295	Homo sapiens	TGI	=	110	nM	21967146
NPT388	Cell Line	NCI-H322M	Homo sapiens	TGI	=	100	nM	21967146
NPT308	Cell Line	CAKI-1	Homo sapiens	TGI	=	880	nM	21967146
NPT368	Cell Line	SN12C	Homo sapiens	TGI	=	160	nM	21967146
NPT4859	Cell Line	NCI		TGI	=	830	nM	21967146
NPT4859	Cell Line	NCI		LC50	=	7700	nM	21967146
NPT371	Cell Line	UO-31	Homo sapiens	Ratio	=	4.9		21967146
NPT369	Cell Line	ACHN	Homo sapiens	Ratio	=	4		21967146
NPT784	Cell Line	MDA-MB-468	Homo sapiens	Ratio	=	3.9		21967146
NPT406	Cell Line	RXF 393	Homo sapiens	Ratio	=	3.8		21967146
NPT407	Cell Line	COLO 205	Homo sapiens	Ratio	=	3.8		21967146
NPT403	Cell Line	UACC-257	Homo sapiens	Ratio	=	2.9		21967146
NPT380	Cell Line	U-251	Homo sapiens	Ratio	=	2.7		21967146
NPT82	Cell Line	MDA-MB-231	Homo sapiens	Ratio	=	2.4		21967146
NPT376	Cell Line	A498	Homo sapiens	Ratio	=	2.4		21967146
NPT399	Cell Line	SF-295	Homo sapiens	Ratio	=	2.3		21967146
NPT388	Cell Line	NCI-H322M	Homo sapiens	Ratio	=	2.3		21967146
NPT308	Cell Line	CAKI-1	Homo sapiens	Ratio	=	2.1		21967146
NPT368	Cell Line	SN12C	Homo sapiens	Ratio	=	2.1		21967146
NPT406	Cell Line	RXF 393	Homo sapiens	Ratio	=	1.8		21967146
NPT407	Cell Line	COLO 205	Homo sapiens	Ratio	=	6		21967146
NPT380	Cell Line	U-251	Homo sapiens	Ratio	=	3.6		21967146
NPT376	Cell Line	A498	Homo sapiens	Ratio	=	3.6		21967146
NPT406	Cell Line	RXF 393	Homo sapiens	LC50	=	170	nM	21967146
NPT407	Cell Line	COLO 205	Homo sapiens	LC50	=	15	nM	21967146
NPT380	Cell Line	U-251	Homo sapiens	LC50	=	37	nM	21967146
NPT376	Cell Line	A498	Homo sapiens	LC50	=	55	nM	21967146
NPT684	Individual Protein	Histone deacetylase 1	Homo sapiens	Ratio IC50	=	3		23313638
NPT2	Others	Unspecified		Ratio IC50	=	346		23313638
NPT5666	Individual Protein	Histone deacetylase 6	Mus musculus	IC50	=	320	nM	23313638
NPT684	Individual Protein	Histone deacetylase 1	Homo sapiens	IC50	=	0.93	nM	23313638
NPT306	Cell Line	PC-3	Homo sapiens	GI50	=	23	nM	23313638
NPT90	Cell Line	DU-145	Homo sapiens	GI50	=	10	nM	23313638
NPT2723	Cell Line	MKN-74	Homo sapiens	GI50	=	15	nM	23313638
NPT1097	Cell Line	MKN-45	Homo sapiens	GI50	=	100	nM	23313638
NPT1179	Cell Line	MKN-28	Homo sapiens	GI50	=	130	nM	23313638
NPT2398	Cell Line	MKN-7	Homo sapiens	GI50	=	150	nM	23313638
NPT2	Others	Unspecified		GI50	=	16	nM	23313638
NPT2722	Cell Line	St-4	Homo sapiens	GI50	=	190	nM	23313638
NPT369	Cell Line	ACHN	Homo sapiens	GI50	=	130	nM	23313638
NPT2	Others	Unspecified		GI50	=	35	nM	23313638
NPT146	Cell Line	SK-OV-3	Homo sapiens	GI50	=	15	nM	23313638
NPT381	Cell Line	OVCAR-8	Homo sapiens	GI50	=	10	nM	23313638
NPT382	Cell Line	OVCAR-5	Homo sapiens	GI50	=	10	nM	23313638
NPT456	Cell Line	OVCAR-4	Homo sapiens	GI50	=	58	nM	23313638
NPT377	Cell Line	OVCAR-3	Homo sapiens	GI50	=	16	nM	23313638
NPT390	Cell Line	LOX IMVI	Homo sapiens	GI50	=	10	nM	23313638
NPT576	Cell Line	DMS-114	Homo sapiens	GI50	=	10	nM	23313638
NPT572	Cell Line	DMS-273	Homo sapiens	GI50	=	32	nM	23313638
NPT81	Cell Line	A549	Homo sapiens	GI50	=	10	nM	23313638
NPT397	Cell Line	NCI-H460	Homo sapiens	GI50	=	16	nM	23313638
NPT455	Cell Line	NCI-H522	Homo sapiens	GI50	=	10	nM	23313638
NPT405	Cell Line	NCI-H226	Homo sapiens	GI50	=	53	nM	23313638
NPT370	Cell Line	NCI-H23	Homo sapiens	GI50	=	10	nM	23313638
NPT393	Cell Line	HCT-116	Homo sapiens	GI50	=	10	nM	23313638
NPT148	Cell Line	HCT-15	Homo sapiens	GI50	=	3800	nM	23313638
NPT139	Cell Line	HT-29	Homo sapiens	GI50	=	10	nM	23313638
NPT386	Cell Line	KM12	Homo sapiens	GI50	=	10	nM	23313638
NPT2	Others	Unspecified		GI50	=	11	nM	23313638
NPT578	Cell Line	SNB-78	Homo sapiens	GI50	=	78	nM	23313638
NPT392	Cell Line	SNB-75	Homo sapiens	GI50	=	10	nM	23313638
NPT374	Cell Line	SF-539	Homo sapiens	GI50	=	10	nM	23313638
NPT399	Cell Line	SF-295	Homo sapiens	GI50	=	32	nM	23313638
NPT395	Cell Line	SF-268	Homo sapiens	GI50	=	25	nM	23313638
NPT380	Cell Line	U-251	Homo sapiens	GI50	=	52	nM	23313638
NPT82	Cell Line	MDA-MB-231	Homo sapiens	GI50	=	14	nM	23313638
NPT83	Cell Line	MCF7	Homo sapiens	GI50	=	47	nM	23313638
NPT2	Others	Unspecified		GI50	=	150	nM	23313638
NPT2	Others	Unspecified		GI50	=	25	nM	23313638
NPT2	Others	Unspecified		GI50	=	20	nM	23313638

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 NPC329305 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	47
0.1-0.2	340
0.2-0.3	3213
0.3-0.4	16420
0.4-0.5	8509
0.5-0.6	2271
0.6-0.7	83
0.7-0.8	6
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
0.7542	Intermediate Similarity	NPC201968
0.7521	Intermediate Similarity	NPC50694
0.7232	Intermediate Similarity	NPC474873
0.7034	Intermediate Similarity	NPC127578
0.7018	Intermediate Similarity	NPC325339
0.7018	Intermediate Similarity	NPC72401
0.6972	Remote Similarity	NPC319473
0.6949	Remote Similarity	NPC474891
0.6903	Remote Similarity	NPC132931
0.6838	Remote Similarity	NPC101106
0.6838	Remote Similarity	NPC135216
0.6789	Remote Similarity	NPC159369
0.6789	Remote Similarity	NPC39290
0.6777	Remote Similarity	NPC279383
0.6777	Remote Similarity	NPC268327
0.6777	Remote Similarity	NPC273215
0.6777	Remote Similarity	NPC295444
0.6762	Remote Similarity	NPC474312
0.6752	Remote Similarity	NPC74035
0.6723	Remote Similarity	NPC287572
0.6723	Remote Similarity	NPC474969
0.6723	Remote Similarity	NPC471636
0.6723	Remote Similarity	NPC476034
0.6639	Remote Similarity	NPC250187
0.6602	Remote Similarity	NPC316242
0.6585	Remote Similarity	NPC475988
0.6583	Remote Similarity	NPC475150
0.6555	Remote Similarity	NPC271269
0.6545	Remote Similarity	NPC193386
0.6538	Remote Similarity	NPC315535
0.6538	Remote Similarity	NPC478017
0.6538	Remote Similarity	NPC315131
0.6504	Remote Similarity	NPC469865
0.648	Remote Similarity	NPC477554
0.6471	Remote Similarity	NPC14537
0.6466	Remote Similarity	NPC234542
0.6439	Remote Similarity	NPC477793
0.6439	Remote Similarity	NPC329919
0.6429	Remote Similarity	NPC477553
0.6417	Remote Similarity	NPC473252
0.6417	Remote Similarity	NPC154601
0.641	Remote Similarity	NPC473224
0.64	Remote Similarity	NPC471645
0.6393	Remote Similarity	NPC473578
0.6381	Remote Similarity	NPC127526
0.6381	Remote Similarity	NPC473984
0.6379	Remote Similarity	NPC476344
0.6378	Remote Similarity	NPC477555
0.6371	Remote Similarity	NPC474995
0.6364	Remote Similarity	NPC251330
0.6299	Remote Similarity	NPC147707
0.6283	Remote Similarity	NPC319021
0.6268	Remote Similarity	NPC160222
0.6268	Remote Similarity	NPC193753
0.625	Remote Similarity	NPC469895
0.625	Remote Similarity	NPC474563
0.6207	Remote Similarity	NPC150041
0.6198	Remote Similarity	NPC205176
0.6183	Remote Similarity	NPC478015
0.6183	Remote Similarity	NPC478014
0.6183	Remote Similarity	NPC478016
0.6179	Remote Similarity	NPC307903
0.6179	Remote Similarity	NPC140251
0.616	Remote Similarity	NPC29501
0.6154	Remote Similarity	NPC123141
0.6148	Remote Similarity	NPC475918
0.6148	Remote Similarity	NPC472615
0.6142	Remote Similarity	NPC472536
0.6142	Remote Similarity	NPC474984
0.6142	Remote Similarity	NPC103391
0.6134	Remote Similarity	NPC233932
0.6129	Remote Similarity	NPC474725
0.6126	Remote Similarity	NPC261380
0.6102	Remote Similarity	NPC167380
0.6098	Remote Similarity	NPC475800
0.608	Remote Similarity	NPC122926
0.608	Remote Similarity	NPC113012
0.6075	Remote Similarity	NPC474833
0.6066	Remote Similarity	NPC472616
0.6063	Remote Similarity	NPC273814
0.6058	Remote Similarity	NPC268844
0.6058	Remote Similarity	NPC314686
0.6036	Remote Similarity	NPC158756
0.6033	Remote Similarity	NPC128501
0.6032	Remote Similarity	NPC476875
0.6032	Remote Similarity	NPC12270
0.6017	Remote Similarity	NPC121857
0.6017	Remote Similarity	NPC475503
0.6017	Remote Similarity	NPC175614
0.5982	Remote Similarity	NPC470755
0.5981	Remote Similarity	NPC281296
0.597	Remote Similarity	NPC160493
0.5968	Remote Similarity	NPC271562
0.5966	Remote Similarity	NPC475646
0.5966	Remote Similarity	NPC4834
0.5962	Remote Similarity	NPC474590
0.5954	Remote Similarity	NPC477515
0.5954	Remote Similarity	NPC169328
0.5954	Remote Similarity	NPC313802
0.5954	Remote Similarity	NPC314268
0.5954	Remote Similarity	NPC67917
0.5952	Remote Similarity	NPC477997
0.595	Remote Similarity	NPC313234
0.5946	Remote Similarity	NPC131669
0.5946	Remote Similarity	NPC473390
0.5943	Remote Similarity	NPC476924
0.594	Remote Similarity	NPC80150
0.594	Remote Similarity	NPC273185
0.5932	Remote Similarity	NPC314009
0.5932	Remote Similarity	NPC54905
0.5929	Remote Similarity	NPC261721
0.5929	Remote Similarity	NPC469910
0.5929	Remote Similarity	NPC469483
0.5926	Remote Similarity	NPC11796
0.5926	Remote Similarity	NPC218817
0.5926	Remote Similarity	NPC121200
0.5922	Remote Similarity	NPC478256
0.5922	Remote Similarity	NPC291196
0.5922	Remote Similarity	NPC103712
0.592	Remote Similarity	NPC70235
0.5909	Remote Similarity	NPC310467
0.5906	Remote Similarity	NPC21713
0.5906	Remote Similarity	NPC475608
0.5905	Remote Similarity	NPC43219
0.5902	Remote Similarity	NPC469598
0.5896	Remote Similarity	NPC280498
0.5893	Remote Similarity	NPC477199
0.5888	Remote Similarity	NPC469514
0.5882	Remote Similarity	NPC165332
0.5882	Remote Similarity	NPC204556
0.5882	Remote Similarity	NPC314282
0.5882	Remote Similarity	NPC180722
0.5882	Remote Similarity	NPC195645
0.5878	Remote Similarity	NPC9714
0.5878	Remote Similarity	NPC315974
0.5877	Remote Similarity	NPC477959
0.5877	Remote Similarity	NPC86005
0.5873	Remote Similarity	NPC24389
0.5873	Remote Similarity	NPC298484
0.5872	Remote Similarity	NPC321728
0.5862	Remote Similarity	NPC473448
0.5862	Remote Similarity	NPC145666
0.5859	Remote Similarity	NPC1111
0.5859	Remote Similarity	NPC261750
0.5856	Remote Similarity	NPC85772
0.5856	Remote Similarity	NPC229825
0.5856	Remote Similarity	NPC89555
0.5856	Remote Similarity	NPC474252
0.5854	Remote Similarity	NPC215988
0.5849	Remote Similarity	NPC86064
0.5849	Remote Similarity	NPC288086
0.5847	Remote Similarity	NPC5418
0.5846	Remote Similarity	NPC30196
0.5841	Remote Similarity	NPC255307
0.5833	Remote Similarity	NPC40812
0.5833	Remote Similarity	NPC53844
0.5833	Remote Similarity	NPC320630
0.5833	Remote Similarity	NPC116177
0.5833	Remote Similarity	NPC265662
0.5833	Remote Similarity	NPC7563
0.5826	Remote Similarity	NPC475819
0.5826	Remote Similarity	NPC476805
0.5826	Remote Similarity	NPC476803
0.5825	Remote Similarity	NPC474812
0.5821	Remote Similarity	NPC190663
0.582	Remote Similarity	NPC316250
0.582	Remote Similarity	NPC175531
0.5812	Remote Similarity	NPC314500
0.581	Remote Similarity	NPC126061
0.5806	Remote Similarity	NPC119329
0.5806	Remote Similarity	NPC64168
0.5804	Remote Similarity	NPC155670
0.5804	Remote Similarity	NPC145748
0.5804	Remote Similarity	NPC95478
0.5804	Remote Similarity	NPC169575
0.5804	Remote Similarity	NPC16488
0.5804	Remote Similarity	NPC69469
0.5804	Remote Similarity	NPC40746
0.5804	Remote Similarity	NPC475989
0.5802	Remote Similarity	NPC316325
0.5802	Remote Similarity	NPC6531
0.5802	Remote Similarity	NPC476190
0.5798	Remote Similarity	NPC189764
0.5797	Remote Similarity	NPC164476
0.5797	Remote Similarity	NPC471471
0.5797	Remote Similarity	NPC121601
0.5794	Remote Similarity	NPC171734
0.5794	Remote Similarity	NPC199445
0.5789	Remote Similarity	NPC316426
0.5789	Remote Similarity	NPC258824
0.5789	Remote Similarity	NPC475461
0.5789	Remote Similarity	NPC315395
0.5789	Remote Similarity	NPC116575
0.5789	Remote Similarity	NPC286551
0.5789	Remote Similarity	NPC475753
0.5789	Remote Similarity	NPC305475
0.5785	Remote Similarity	NPC83895
0.5785	Remote Similarity	NPC187761
0.5785	Remote Similarity	NPC255592
0.5785	Remote Similarity	NPC308567

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC329305 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	66
0.1-0.2	291
0.2-0.3	2794
0.3-0.4	4346
0.4-0.5	1399
0.5-0.6	248
0.6-0.7	13
0.7-0.8	3
0.8-0.85	0
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.89	High Similarity	NPD4228	Discovery
0.7699	Intermediate Similarity	NPD6413	Approved
0.7037	Intermediate Similarity	NPD6095	Approved
0.7037	Intermediate Similarity	NPD6094	Approved
0.6891	Remote Similarity	NPD6421	Discontinued
0.6838	Remote Similarity	NPD4211	Phase 1
0.6757	Remote Similarity	NPD5781	Clinical (unspecified phase)
0.6538	Remote Similarity	NPD7917	Clinical (unspecified phase)
0.6538	Remote Similarity	NPD7918	Clinical (unspecified phase)
0.6486	Remote Similarity	NPD5370	Suspended
0.6475	Remote Similarity	NPD6420	Discontinued
0.6429	Remote Similarity	NPD7505	Discontinued
0.6372	Remote Similarity	NPD4810	Clinical (unspecified phase)
0.625	Remote Similarity	NPD2258	Approved
0.625	Remote Similarity	NPD2259	Approved
0.6053	Remote Similarity	NPD7749	Clinical (unspecified phase)
0.6032	Remote Similarity	NPD1719	Phase 1
0.5985	Remote Similarity	NPD8390	Approved
0.5985	Remote Similarity	NPD8391	Approved
0.5985	Remote Similarity	NPD8392	Approved
0.5985	Remote Similarity	NPD4209	Clinical (unspecified phase)
0.5929	Remote Similarity	NPD6422	Discontinued
0.5926	Remote Similarity	NPD8451	Approved
0.5926	Remote Similarity	NPD8273	Phase 1
0.5926	Remote Similarity	NPD3732	Approved
0.5891	Remote Similarity	NPD7915	Approved
0.5891	Remote Similarity	NPD7916	Approved
0.589	Remote Similarity	NPD6119	Clinical (unspecified phase)
0.5882	Remote Similarity	NPD7839	Suspended
0.5882	Remote Similarity	NPD8448	Approved
0.5865	Remote Similarity	NPD8444	Approved
0.5828	Remote Similarity	NPD6390	Discontinued
0.5827	Remote Similarity	NPD7828	Discontinued
0.5804	Remote Similarity	NPD7154	Phase 3
0.5802	Remote Similarity	NPD7500	Approved
0.5793	Remote Similarity	NPD3648	Clinical (unspecified phase)
0.5781	Remote Similarity	NPD7116	Clinical (unspecified phase)
0.5778	Remote Similarity	NPD7829	Approved
0.5778	Remote Similarity	NPD7642	Approved
0.5778	Remote Similarity	NPD7830	Approved
0.5763	Remote Similarity	NPD2251	Approved
0.5763	Remote Similarity	NPD2252	Approved
0.5763	Remote Similarity	NPD5778	Approved
0.5763	Remote Similarity	NPD5779	Approved
0.5735	Remote Similarity	NPD8299	Approved
0.5735	Remote Similarity	NPD8341	Approved
0.5735	Remote Similarity	NPD8340	Approved
0.5735	Remote Similarity	NPD8342	Approved
0.5726	Remote Similarity	NPD5785	Approved
0.5714	Remote Similarity	NPD7517	Approved
0.5714	Remote Similarity	NPD7345	Approved
0.5714	Remote Similarity	NPD7519	Approved
0.5714	Remote Similarity	NPD4269	Approved
0.5714	Remote Similarity	NPD4270	Approved
0.5714	Remote Similarity	NPD7518	Approved
0.5702	Remote Similarity	NPD842	Phase 3
0.5685	Remote Similarity	NPD6864	Phase 2
0.5685	Remote Similarity	NPD6865	Phase 2
0.5678	Remote Similarity	NPD7983	Approved
0.5676	Remote Similarity	NPD5790	Clinical (unspecified phase)
0.5676	Remote Similarity	NPD4252	Approved
0.5652	Remote Similarity	NPD5786	Approved
0.5643	Remote Similarity	NPD6914	Discontinued
0.5641	Remote Similarity	NPD6101	Approved
0.5641	Remote Similarity	NPD5764	Clinical (unspecified phase)
0.5625	Remote Similarity	NPD5369	Approved
0.562	Remote Similarity	NPD4480	Approved

Structure

CID329305 OpenBabel06191716212D 36 37 0 0 1 0 0 0 0 0999 V2000 -2.0220 5.7839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0036 5.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6814 -3.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5168 4.9102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6214 0.5064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6227 -0.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4954 1.0118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9352 -1.6977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7482 0.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7389 -2.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4893 0.9602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7456 4.0380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0006 1.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5076 4.9109 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4948 2.0208 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0621 -0.6964 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8750 1.5134 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8715 3.5326 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9915 0.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6198 3.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0024 4.0372 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0725 -0.3152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8756 2.5224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1156 -0.5741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6266 0.4823 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0016 3.0278 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8719 2.5128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7435 -0.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5026 4.0447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5052 -1.1428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7592 3.0317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4157 -3.9201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6206 2.5247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8742 -0.5039 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 1.6120 -3.3096 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 3 36 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 9 1 0 0 0 0 8 10 1 0 0 0 0 9 34 1 0 0 0 0 10 36 1 0 0 0 0 11 15 1 0 0 0 0 11 19 1 0 0 0 0 12 18 1 0 0 0 0 12 20 1 0 0 0 0 13 35 1 0 0 0 0 14 2 1 6 0 0 0 15 7 1 6 0 0 0 15 33 1 0 0 0 0 16 8 1 6 0 0 0 16 22 1 0 0 0 0 16 24 1 0 0 0 0 17 13 1 6 0 0 0 17 23 1 0 0 0 0 17 25 1 0 0 0 0 18 21 1 0 0 0 0 18 27 1 6 0 0 0 19 24 2 3 0 0 0 19 28 1 0 0 0 0 20 29 2 0 0 0 0 20 33 1 0 0 0 0 21 14 1 6 0 0 0 21 26 1 0 0 0 0 22 25 2 3 0 0 0 22 30 1 0 0 0 0 23 26 2 3 0 0 0 23 31 1 0 0 0 0 32 36 2 0 0 0 0 34 35 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	56602463
ChEMBL	CHEMBL1835659
ZINC

Physicochemical Properties

Molecular Weight:	563.18
ALogP:	-0.7185
MLogP:	2.56
XLogP:	0.839
# Rotatable Bonds:	12
Polar Surface Area:	231.18
# H-Bond Aceptor:	10
# H-Bond Donor:	4
# Rings:	2
# Heavy Atoms:	36

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