NPASS Natural Product

Natural Product: NPC107787

Natural Product ID:	NPC107787
Common Name:	Mehirugin B
IUPAC Name:	[(3S,3aR,4S,9aS,9bR)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate
Synonyms:	Mehirugin B
Molecular Formula:	C20H24O5
Standard InCHIKey:	KRHKMQZMQZFVBI-HKSHSXCXSA-N
Standard InCHI:	InChI=1S/C20H24O5/c1-6-9(2)19(22)24-14-8-11(4)15-13(21)7-10(3)16(15)18-17(14)12(5)20(23)25-18/h6-7,12,14,16-18H,8H2,1-5H3/b9-6+/t12-,14-,16-,17+,18+/m0/s1
Canonical SMILES:	C/C=C(/C(=O)O[C@H]1CC(=C2[C@@H]([C@@H]3[C@@H]1[C@H](C)C(=O)O3)C(=CC2=O)C)C)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
NPO14254	Kandelia candel	Species	Rhizophoraceae	Eukaryota				PMID[22823026]

Biological Activity

Activity Type	# Activity
Others	1

Activity Type	# Activity
Cell Line	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT196	Cell Line	AGS	Homo sapiens	Inhibition	=	27	%	DrugMatrix in vivo data: Hematology

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 NPC107787 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	137
0.1-0.2	758
0.2-0.3	3245
0.3-0.4	7681
0.4-0.5	9682
0.5-0.6	5390
0.6-0.7	3013
0.7-0.8	808
0.8-0.85	128
0.85-0.9	36
0.9-0.95	9
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
0.9875	High Similarity	NPC78089
0.975	High Similarity	NPC115786
0.9375	High Similarity	NPC25684
0.9375	High Similarity	NPC39411
0.9375	High Similarity	NPC301477
0.9375	High Similarity	NPC281949
0.9375	High Similarity	NPC255580
0.925	High Similarity	NPC302426
0.907	High Similarity	NPC129419
0.9012	High Similarity	NPC74673
0.9012	High Similarity	NPC69271
0.8953	High Similarity	NPC268298
0.8902	High Similarity	NPC10276
0.8902	High Similarity	NPC35089
0.8889	High Similarity	NPC182550
0.8875	High Similarity	NPC65603
0.8875	High Similarity	NPC470240
0.8875	High Similarity	NPC476794
0.8875	High Similarity	NPC15975
0.8875	High Similarity	NPC195785
0.881	High Similarity	NPC165287
0.878	High Similarity	NPC276356
0.8765	High Similarity	NPC299235
0.8764	High Similarity	NPC477131
0.875	High Similarity	NPC284185
0.875	High Similarity	NPC74103
0.875	High Similarity	NPC150978
0.875	High Similarity	NPC70595
0.875	High Similarity	NPC123177
0.8721	High Similarity	NPC237540
0.8706	High Similarity	NPC165162
0.869	High Similarity	NPC39588
0.8675	High Similarity	NPC141810
0.8675	High Similarity	NPC471325
0.8659	High Similarity	NPC178277
0.8659	High Similarity	NPC270126
0.8636	High Similarity	NPC253144
0.8625	High Similarity	NPC138408
0.8625	High Similarity	NPC193351
0.8625	High Similarity	NPC226669
0.8605	High Similarity	NPC64153
0.8571	High Similarity	NPC89555
0.8571	High Similarity	NPC173609
0.8539	High Similarity	NPC133698
0.8537	High Similarity	NPC128276
0.8519	High Similarity	NPC123360
0.85	High Similarity	NPC476355
0.8488	Intermediate Similarity	NPC235792
0.8488	Intermediate Similarity	NPC21471
0.8488	Intermediate Similarity	NPC33570
0.8488	Intermediate Similarity	NPC161957
0.8471	Intermediate Similarity	NPC318468
0.8471	Intermediate Similarity	NPC215294
0.8471	Intermediate Similarity	NPC474703
0.8462	Intermediate Similarity	NPC67584
0.8462	Intermediate Similarity	NPC304886
0.8444	Intermediate Similarity	NPC135776
0.8434	Intermediate Similarity	NPC264227
0.8434	Intermediate Similarity	NPC617
0.8434	Intermediate Similarity	NPC63649
0.8434	Intermediate Similarity	NPC472965
0.8415	Intermediate Similarity	NPC476028
0.8415	Intermediate Similarity	NPC97516
0.8415	Intermediate Similarity	NPC171204
0.8415	Intermediate Similarity	NPC57744
0.8415	Intermediate Similarity	NPC141789
0.8391	Intermediate Similarity	NPC475461
0.8391	Intermediate Similarity	NPC305475
0.8387	Intermediate Similarity	NPC141191
0.8387	Intermediate Similarity	NPC54843
0.8372	Intermediate Similarity	NPC156485
0.837	Intermediate Similarity	NPC213078
0.8352	Intermediate Similarity	NPC127019
0.8352	Intermediate Similarity	NPC470013
0.8352	Intermediate Similarity	NPC198853
0.8352	Intermediate Similarity	NPC167219
0.8352	Intermediate Similarity	NPC470010
0.8352	Intermediate Similarity	NPC323008
0.8352	Intermediate Similarity	NPC262133
0.8333	Intermediate Similarity	NPC131209
0.8333	Intermediate Similarity	NPC111114
0.8333	Intermediate Similarity	NPC223904
0.8333	Intermediate Similarity	NPC281132
0.8333	Intermediate Similarity	NPC261607
0.8333	Intermediate Similarity	NPC300312
0.8315	Intermediate Similarity	NPC4986
0.8293	Intermediate Similarity	NPC235906
0.828	Intermediate Similarity	NPC169205
0.828	Intermediate Similarity	NPC161493
0.8276	Intermediate Similarity	NPC255307
0.8272	Intermediate Similarity	NPC469641
0.8272	Intermediate Similarity	NPC469643
0.8272	Intermediate Similarity	NPC140287
0.8261	Intermediate Similarity	NPC193645
0.8261	Intermediate Similarity	NPC213698
0.8261	Intermediate Similarity	NPC275960
0.8261	Intermediate Similarity	NPC224689
0.8261	Intermediate Similarity	NPC48803
0.8261	Intermediate Similarity	NPC90121
0.8261	Intermediate Similarity	NPC52044
0.8256	Intermediate Similarity	NPC54468
0.8256	Intermediate Similarity	NPC475947
0.825	Intermediate Similarity	NPC163003
0.8235	Intermediate Similarity	NPC470241
0.8235	Intermediate Similarity	NPC42470
0.8222	Intermediate Similarity	NPC62815
0.8214	Intermediate Similarity	NPC470244
0.8214	Intermediate Similarity	NPC470239
0.8211	Intermediate Similarity	NPC150923
0.8202	Intermediate Similarity	NPC224652
0.8193	Intermediate Similarity	NPC41780
0.8193	Intermediate Similarity	NPC187568
0.8182	Intermediate Similarity	NPC70422
0.8182	Intermediate Similarity	NPC238593
0.8182	Intermediate Similarity	NPC150755
0.8182	Intermediate Similarity	NPC104961
0.8182	Intermediate Similarity	NPC284902
0.8182	Intermediate Similarity	NPC50637
0.8182	Intermediate Similarity	NPC70555
0.8172	Intermediate Similarity	NPC185553
0.8171	Intermediate Similarity	NPC244166
0.8171	Intermediate Similarity	NPC155587
0.8161	Intermediate Similarity	NPC476804
0.8161	Intermediate Similarity	NPC114979
0.8161	Intermediate Similarity	NPC159635
0.8161	Intermediate Similarity	NPC96259
0.8161	Intermediate Similarity	NPC191476
0.8161	Intermediate Similarity	NPC141193
0.8148	Intermediate Similarity	NPC472956
0.8144	Intermediate Similarity	NPC100487
0.814	Intermediate Similarity	NPC246076
0.814	Intermediate Similarity	NPC35556
0.8132	Intermediate Similarity	NPC475925
0.8125	Intermediate Similarity	NPC86077
0.8125	Intermediate Similarity	NPC472955
0.8111	Intermediate Similarity	NPC166919
0.8111	Intermediate Similarity	NPC32922
0.8095	Intermediate Similarity	NPC472960
0.8095	Intermediate Similarity	NPC93763
0.8095	Intermediate Similarity	NPC108816
0.809	Intermediate Similarity	NPC475703
0.8072	Intermediate Similarity	NPC266159
0.8072	Intermediate Similarity	NPC472967
0.8068	Intermediate Similarity	NPC215364
0.8065	Intermediate Similarity	NPC170120
0.8049	Intermediate Similarity	NPC320537
0.8049	Intermediate Similarity	NPC294434
0.8049	Intermediate Similarity	NPC15499
0.8049	Intermediate Similarity	NPC259599
0.8049	Intermediate Similarity	NPC143979
0.8049	Intermediate Similarity	NPC117746
0.8046	Intermediate Similarity	NPC131669
0.8046	Intermediate Similarity	NPC473390
0.8046	Intermediate Similarity	NPC40746
0.8046	Intermediate Similarity	NPC169575
0.8022	Intermediate Similarity	NPC37607
0.8022	Intermediate Similarity	NPC469368
0.8022	Intermediate Similarity	NPC301969
0.8022	Intermediate Similarity	NPC144133
0.8022	Intermediate Similarity	NPC179394
0.8022	Intermediate Similarity	NPC312042
0.8	Intermediate Similarity	NPC469631
0.8	Intermediate Similarity	NPC475906
0.8	Intermediate Similarity	NPC471047
0.8	Intermediate Similarity	NPC469653
0.8	Intermediate Similarity	NPC190718
0.8	Intermediate Similarity	NPC476591
0.8	Intermediate Similarity	NPC226863
0.8	Intermediate Similarity	NPC144511
0.8	Intermediate Similarity	NPC469628
0.8	Intermediate Similarity	NPC296522
0.8	Intermediate Similarity	NPC476805
0.8	Intermediate Similarity	NPC91248
0.8	Intermediate Similarity	NPC88877
0.8	Intermediate Similarity	NPC221615
0.7979	Intermediate Similarity	NPC18019
0.7979	Intermediate Similarity	NPC24956
0.7979	Intermediate Similarity	NPC299396
0.7979	Intermediate Similarity	NPC172998
0.7979	Intermediate Similarity	NPC301596
0.7978	Intermediate Similarity	NPC309757
0.7978	Intermediate Similarity	NPC304558
0.7978	Intermediate Similarity	NPC38576
0.7978	Intermediate Similarity	NPC236692
0.7978	Intermediate Similarity	NPC279859
0.7978	Intermediate Similarity	NPC67493
0.7976	Intermediate Similarity	NPC208223
0.7976	Intermediate Similarity	NPC474760
0.7976	Intermediate Similarity	NPC103987
0.7976	Intermediate Similarity	NPC53581
0.7959	Intermediate Similarity	NPC203659
0.7957	Intermediate Similarity	NPC140543
0.7957	Intermediate Similarity	NPC474338
0.7957	Intermediate Similarity	NPC476267
0.7957	Intermediate Similarity	NPC473316
0.7957	Intermediate Similarity	NPC473330
0.7955	Intermediate Similarity	NPC475100
0.7935	Intermediate Similarity	NPC221282
0.7931	Intermediate Similarity	NPC229825
0.7927	Intermediate Similarity	NPC269206

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC107787 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	142
0.1-0.2	1357
0.2-0.3	3723
0.3-0.4	2649
0.4-0.5	833
0.5-0.6	319
0.6-0.7	122
0.7-0.8	14
0.8-0.85	2
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8315	Intermediate Similarity	NPD1695	Approved
0.8261	Intermediate Similarity	NPD1698	Clinical (unspecified phase)
0.78	Intermediate Similarity	NPD7899	Clinical (unspecified phase)
0.7667	Intermediate Similarity	NPD1694	Approved
0.7528	Intermediate Similarity	NPD4752	Clinical (unspecified phase)
0.7447	Intermediate Similarity	NPD5785	Approved
0.7404	Intermediate Similarity	NPD6371	Approved
0.7333	Intermediate Similarity	NPD5209	Approved
0.7283	Intermediate Similarity	NPD5363	Approved
0.7283	Intermediate Similarity	NPD1733	Clinical (unspecified phase)
0.7253	Intermediate Similarity	NPD7154	Phase 3
0.7253	Intermediate Similarity	NPD5362	Discontinued
0.7097	Intermediate Similarity	NPD6082	Clinical (unspecified phase)
0.7083	Intermediate Similarity	NPD6698	Approved
0.7083	Intermediate Similarity	NPD46	Approved
0.7041	Intermediate Similarity	NPD5282	Discontinued
0.6957	Remote Similarity	NPD4269	Approved
0.6957	Remote Similarity	NPD4270	Approved
0.6957	Remote Similarity	NPD6435	Approved
0.6931	Remote Similarity	NPD4225	Approved
0.6923	Remote Similarity	NPD5790	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD6903	Approved
0.6867	Remote Similarity	NPD2685	Clinical (unspecified phase)
0.6848	Remote Similarity	NPD5369	Approved
0.6842	Remote Similarity	NPD7334	Approved
0.6842	Remote Similarity	NPD5330	Approved
0.6842	Remote Similarity	NPD5786	Approved
0.6842	Remote Similarity	NPD6684	Approved
0.6842	Remote Similarity	NPD7146	Approved
0.6842	Remote Similarity	NPD4249	Approved
0.6842	Remote Similarity	NPD7521	Approved
0.6842	Remote Similarity	NPD6409	Approved
0.6789	Remote Similarity	NPD6053	Discontinued
0.6771	Remote Similarity	NPD4250	Approved
0.6771	Remote Similarity	NPD4251	Approved
0.6768	Remote Similarity	NPD6399	Phase 3
0.6739	Remote Similarity	NPD4822	Approved
0.6739	Remote Similarity	NPD5368	Approved
0.6739	Remote Similarity	NPD4821	Approved
0.6739	Remote Similarity	NPD4252	Approved
0.6739	Remote Similarity	NPD4819	Approved
0.6739	Remote Similarity	NPD4820	Approved
0.6735	Remote Similarity	NPD7838	Discovery
0.6703	Remote Similarity	NPD5784	Clinical (unspecified phase)
0.6703	Remote Similarity	NPD4268	Approved
0.6703	Remote Similarity	NPD4271	Approved
0.6701	Remote Similarity	NPD7513	Clinical (unspecified phase)
0.6701	Remote Similarity	NPD5737	Approved
0.6701	Remote Similarity	NPD6672	Approved
0.6698	Remote Similarity	NPD6008	Approved
0.6667	Remote Similarity	NPD5693	Phase 1
0.6634	Remote Similarity	NPD6356	Clinical (unspecified phase)
0.6574	Remote Similarity	NPD6686	Approved
0.6566	Remote Similarity	NPD5207	Approved
0.6556	Remote Similarity	NPD8039	Approved
0.6549	Remote Similarity	NPD7115	Discovery
0.6535	Remote Similarity	NPD7901	Clinical (unspecified phase)
0.6535	Remote Similarity	NPD7900	Approved
0.6526	Remote Similarity	NPD5332	Approved
0.6526	Remote Similarity	NPD5331	Approved
0.6489	Remote Similarity	NPD4790	Discontinued
0.6471	Remote Similarity	NPD5695	Phase 3
0.6442	Remote Similarity	NPD7638	Approved
0.6442	Remote Similarity	NPD5696	Approved
0.6436	Remote Similarity	NPD5778	Approved
0.6436	Remote Similarity	NPD5779	Approved
0.6381	Remote Similarity	NPD7639	Approved
0.6381	Remote Similarity	NPD7640	Approved
0.6373	Remote Similarity	NPD6001	Approved
0.6346	Remote Similarity	NPD6083	Phase 2
0.6346	Remote Similarity	NPD7902	Approved
0.6346	Remote Similarity	NPD6084	Phase 2
0.6337	Remote Similarity	NPD7983	Approved
0.633	Remote Similarity	NPD5697	Approved
0.63	Remote Similarity	NPD6101	Approved
0.63	Remote Similarity	NPD6080	Approved
0.63	Remote Similarity	NPD5764	Clinical (unspecified phase)
0.63	Remote Similarity	NPD6673	Approved
0.63	Remote Similarity	NPD6904	Approved
0.6286	Remote Similarity	NPD8029	Clinical (unspecified phase)
0.6273	Remote Similarity	NPD7320	Approved
0.6273	Remote Similarity	NPD6899	Approved
0.6273	Remote Similarity	NPD6881	Approved
0.625	Remote Similarity	NPD8413	Clinical (unspecified phase)
0.625	Remote Similarity	NPD6649	Approved
0.625	Remote Similarity	NPD6650	Approved
0.6239	Remote Similarity	NPD6675	Approved
0.6239	Remote Similarity	NPD5739	Approved
0.6239	Remote Similarity	NPD6402	Approved
0.6239	Remote Similarity	NPD7128	Approved
0.6238	Remote Similarity	NPD5692	Phase 3
0.6237	Remote Similarity	NPD4756	Discovery
0.6226	Remote Similarity	NPD6648	Approved
0.6216	Remote Similarity	NPD6013	Approved
0.6216	Remote Similarity	NPD6372	Approved
0.6216	Remote Similarity	NPD6014	Approved
0.6216	Remote Similarity	NPD6012	Approved
0.6216	Remote Similarity	NPD6373	Approved
0.6214	Remote Similarity	NPD7748	Approved
0.62	Remote Similarity	NPD5208	Approved
0.6182	Remote Similarity	NPD5701	Approved
0.6182	Remote Similarity	NPD5954	Clinical (unspecified phase)
0.6176	Remote Similarity	NPD5281	Approved
0.6176	Remote Similarity	NPD6411	Approved
0.6176	Remote Similarity	NPD5284	Approved
0.6176	Remote Similarity	NPD6050	Approved
0.6176	Remote Similarity	NPD5694	Approved
0.6168	Remote Similarity	NPD5344	Discontinued
0.6162	Remote Similarity	NPD3618	Phase 1
0.6161	Remote Similarity	NPD6883	Approved
0.6161	Remote Similarity	NPD7290	Approved
0.6161	Remote Similarity	NPD7102	Approved
0.6139	Remote Similarity	NPD6051	Approved
0.6126	Remote Similarity	NPD6011	Approved
0.6122	Remote Similarity	NPD6400	Clinical (unspecified phase)
0.6122	Remote Similarity	NPD3665	Phase 1
0.6122	Remote Similarity	NPD3133	Approved
0.6122	Remote Similarity	NPD3666	Approved
0.6122	Remote Similarity	NPD3668	Phase 3
0.6106	Remote Similarity	NPD2181	Clinical (unspecified phase)
0.6106	Remote Similarity	NPD6869	Approved
0.6106	Remote Similarity	NPD6847	Approved
0.6106	Remote Similarity	NPD8130	Phase 1
0.6106	Remote Similarity	NPD6617	Approved
0.61	Remote Similarity	NPD3573	Approved
0.6082	Remote Similarity	NPD3667	Approved
0.6055	Remote Similarity	NPD6052	Approved
0.6053	Remote Similarity	NPD8297	Approved
0.6053	Remote Similarity	NPD6882	Approved
0.6042	Remote Similarity	NPD4695	Discontinued
0.6019	Remote Similarity	NPD7637	Suspended
0.6019	Remote Similarity	NPD7515	Phase 2
0.6018	Remote Similarity	NPD5955	Clinical (unspecified phase)
0.6018	Remote Similarity	NPD2067	Discontinued
0.6	Remote Similarity	NPD5279	Phase 3
0.6	Remote Similarity	NPD5210	Approved
0.6	Remote Similarity	NPD6098	Approved
0.6	Remote Similarity	NPD4629	Approved
0.598	Remote Similarity	NPD4753	Phase 2
0.598	Remote Similarity	NPD5370	Suspended
0.5963	Remote Similarity	NPD5211	Phase 2
0.596	Remote Similarity	NPD4786	Approved
0.5943	Remote Similarity	NPD7839	Suspended
0.5929	Remote Similarity	NPD4061	Clinical (unspecified phase)
0.5926	Remote Similarity	NPD5286	Approved
0.5926	Remote Similarity	NPD5285	Approved
0.5926	Remote Similarity	NPD4696	Approved
0.5918	Remote Similarity	NPD4800	Clinical (unspecified phase)
0.5917	Remote Similarity	NPD6291	Clinical (unspecified phase)
0.5909	Remote Similarity	NPD6647	Phase 2
0.5897	Remote Similarity	NPD6274	Approved
0.5893	Remote Similarity	NPD6412	Phase 2
0.5888	Remote Similarity	NPD4755	Approved
0.5873	Remote Similarity	NPD7260	Phase 2
0.5865	Remote Similarity	NPD6079	Approved
0.5865	Remote Similarity	NPD8035	Phase 2
0.5865	Remote Similarity	NPD8034	Phase 2
0.5865	Remote Similarity	NPD4810	Clinical (unspecified phase)
0.5856	Remote Similarity	NPD5141	Approved
0.5854	Remote Similarity	NPD7507	Approved
0.5849	Remote Similarity	NPD5654	Approved
0.5843	Remote Similarity	NPD7331	Phase 2
0.5843	Remote Similarity	NPD6108	Clinical (unspecified phase)
0.5842	Remote Similarity	NPD4623	Approved
0.5842	Remote Similarity	NPD6422	Discontinued
0.5842	Remote Similarity	NPD3574	Clinical (unspecified phase)
0.5842	Remote Similarity	NPD4519	Discontinued
0.5827	Remote Similarity	NPD6845	Suspended
0.5826	Remote Similarity	NPD6401	Clinical (unspecified phase)
0.5825	Remote Similarity	NPD5328	Approved
0.5818	Remote Similarity	NPD5224	Approved
0.5818	Remote Similarity	NPD7632	Discontinued
0.5818	Remote Similarity	NPD5226	Approved
0.5818	Remote Similarity	NPD4633	Approved
0.5818	Remote Similarity	NPD5225	Approved
0.581	Remote Similarity	NPD4202	Approved
0.5794	Remote Similarity	NPD5220	Clinical (unspecified phase)
0.5794	Remote Similarity	NPD5349	Clinical (unspecified phase)
0.5794	Remote Similarity	NPD5222	Approved
0.5794	Remote Similarity	NPD4697	Phase 3
0.5794	Remote Similarity	NPD5221	Approved
0.5789	Remote Similarity	NPD2182	Approved
0.5785	Remote Similarity	NPD8516	Approved
0.5785	Remote Similarity	NPD8517	Approved
0.5785	Remote Similarity	NPD8515	Approved
0.5785	Remote Similarity	NPD8513	Phase 3
0.578	Remote Similarity	NPD4700	Approved
0.5772	Remote Similarity	NPD7492	Approved
0.5766	Remote Similarity	NPD5175	Approved
0.5766	Remote Similarity	NPD5174	Approved
0.5761	Remote Similarity	NPD4691	Approved
0.5758	Remote Similarity	NPD4223	Phase 3
0.5758	Remote Similarity	NPD4221	Approved
0.5752	Remote Similarity	NPD6614	Approved
0.575	Remote Similarity	NPD7101	Approved
0.575	Remote Similarity	NPD7100	Approved
0.5741	Remote Similarity	NPD5173	Approved
0.5741	Remote Similarity	NPD5959	Approved
0.573	Remote Similarity	NPD9496	Clinical (unspecified phase)
0.573	Remote Similarity	NPD7341	Phase 2

Structure

NPC107787 OpenBabel07101718322D 25 27 0 0 1 0 0 0 0 0999 V2000 -4.1610 -4.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5430 -5.3482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9297 0.4657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8370 -3.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2410 -1.2937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2475 -3.7659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9002 -1.0288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2560 -3.1923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4385 -4.3537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0342 -0.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2371 -2.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2946 -0.9705 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6923 -2.0069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5068 -2.5457 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6978 -2.1115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2910 -1.1979 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4769 -1.5461 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3232 -0.9463 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5249 -3.9470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9999 -0.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3614 -2.7501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7159 -4.5347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5997 0.7852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4204 -2.9524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 6 9 2 0 0 0 0 7 10 2 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 9 19 1 0 0 0 0 11 15 2 0 0 0 0 12 5 1 6 0 0 0 12 17 1 0 0 0 0 12 20 1 0 0 0 0 13 15 1 0 0 0 0 13 21 2 0 0 0 0 14 17 1 0 0 0 0 14 24 1 6 0 0 0 15 16 1 0 0 0 0 16 10 1 1 0 0 0 16 18 1 0 0 0 0 17 18 1 0 0 0 0 18 25 1 0 0 0 0 19 22 2 0 0 0 0 19 24 1 0 0 0 0 20 23 2 0 0 0 0 20 25 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	66553496
ChEMBL	CHEMBL2087217
ZINC

Physicochemical Properties

Molecular Weight:	344.16
ALogP:	2.2532
MLogP:	3.11
XLogP:	1.627
# Rotatable Bonds:	8
Polar Surface Area:	69.67
# H-Bond Aceptor:	5
# H-Bond Donor:	0
# Rings:	3
# Heavy Atoms:	25

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