NPASS Natural Product

Natural Product: NPC472596

Natural Product ID:	NPC472596
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C21H24O4
Standard InCHIKey:	FUMWKJXPNCMONN-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C21H24O4/c1-6-8-15-10-11-17(18(12-15)22-3)25-20-14-16(9-7-2)13-19(23-4)21(20)24-5/h6-7,10-14H,1-2,8-9H2,3-5H3
Canonical SMILES:	C=CCc1ccc(c(c1)OC)Oc1cc(CC=C)cc(c1OC)OC
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
NPO32850	nectandra leucantha	Species	Lauraceae	Eukaryota				PMID[25835647]

Biological Activity

Activity Type	# Activity
IC50	2
Others	2

Activity Type	# Activity
Organism	2
Others	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT633	Organism	Leishmania donovani	Leishmania donovani	IC50	=	17800	nM	22652254
NPT633	Organism	Leishmania donovani	Leishmania donovani	IC50	=	111800	nM	20704301
NPT2	Others	Unspecified		CC50	=	111200	nM	20704301
NPT2	Others	Unspecified		Ratio CC50/IC50	=	6.25		DrugMatrix in vitro pharmacology data

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 NPC472596 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	327
0.1-0.2	1258
0.2-0.3	3280
0.3-0.4	9653
0.4-0.5	3126
0.5-0.6	3042
0.6-0.7	5136
0.7-0.8	3952
0.8-0.85	727
0.85-0.9	302
0.9-0.95	82
0.95-1	4

Similarity Score	Similarity Level	Natural Product ID
0.9826	High Similarity	NPC261661
0.9649	High Similarity	NPC475961
0.9649	High Similarity	NPC254625
0.9558	High Similarity	NPC123948
0.9417	High Similarity	NPC474119
0.9417	High Similarity	NPC210355
0.9402	High Similarity	NPC477886
0.9339	High Similarity	NPC31707
0.9339	High Similarity	NPC210674
0.9333	High Similarity	NPC244364
0.931	High Similarity	NPC15805
0.9292	High Similarity	NPC204120
0.9262	High Similarity	NPC474227
0.9262	High Similarity	NPC202582
0.9262	High Similarity	NPC3439
0.9262	High Similarity	NPC218856
0.9262	High Similarity	NPC470258
0.9262	High Similarity	NPC190629
0.9262	High Similarity	NPC210623
0.9262	High Similarity	NPC285339
0.9262	High Similarity	NPC222004
0.9262	High Similarity	NPC273295
0.9262	High Similarity	NPC226788
0.9244	High Similarity	NPC282496
0.9244	High Similarity	NPC233526
0.9187	High Similarity	NPC79184
0.9187	High Similarity	NPC472338
0.9187	High Similarity	NPC476399
0.9187	High Similarity	NPC307042
0.918	High Similarity	NPC474623
0.918	High Similarity	NPC474651
0.9174	High Similarity	NPC285725
0.9174	High Similarity	NPC112571
0.9174	High Similarity	NPC50683
0.9167	High Similarity	NPC122792
0.9167	High Similarity	NPC228972
0.9153	High Similarity	NPC199023
0.9153	High Similarity	NPC166759
0.9115	High Similarity	NPC203924
0.9113	High Similarity	NPC469625
0.9113	High Similarity	NPC472597
0.9113	High Similarity	NPC469613
0.9113	High Similarity	NPC30043
0.9113	High Similarity	NPC474238
0.9098	High Similarity	NPC194841
0.9098	High Similarity	NPC470699
0.9091	High Similarity	NPC233410
0.9091	High Similarity	NPC298757
0.9091	High Similarity	NPC203133
0.9091	High Similarity	NPC117214
0.9091	High Similarity	NPC472093
0.9091	High Similarity	NPC57490
0.9091	High Similarity	NPC193544
0.9091	High Similarity	NPC475169
0.9091	High Similarity	NPC17943
0.9091	High Similarity	NPC116907
0.9091	High Similarity	NPC208950
0.9091	High Similarity	NPC105925
0.9091	High Similarity	NPC251855
0.9091	High Similarity	NPC221077
0.9068	High Similarity	NPC474565
0.904	High Similarity	NPC184447
0.904	High Similarity	NPC160991
0.904	High Similarity	NPC7903
0.904	High Similarity	NPC16208
0.904	High Similarity	NPC35932
0.9032	High Similarity	NPC469612
0.9032	High Similarity	NPC469614
0.9024	High Similarity	NPC222127
0.9024	High Similarity	NPC82862
0.9016	High Similarity	NPC18924
0.9016	High Similarity	NPC9891
0.9016	High Similarity	NPC103823
0.9016	High Similarity	NPC78974
0.9016	High Similarity	NPC223136
0.9016	High Similarity	NPC28730
0.9016	High Similarity	NPC186845
0.9016	High Similarity	NPC88297
0.9016	High Similarity	NPC44748
0.9016	High Similarity	NPC214406
0.9016	High Similarity	NPC181361
0.9	High Similarity	NPC473411
0.9	High Similarity	NPC194626
0.9	High Similarity	NPC262253
0.9	High Similarity	NPC71579
0.9	High Similarity	NPC71090
0.8983	High Similarity	NPC308217
0.8968	High Similarity	NPC263064
0.8968	High Similarity	NPC168059
0.8968	High Similarity	NPC229442
0.8968	High Similarity	NPC475840
0.8943	High Similarity	NPC124452
0.8943	High Similarity	NPC324112
0.8943	High Similarity	NPC473092
0.8943	High Similarity	NPC236791
0.8943	High Similarity	NPC282000
0.8943	High Similarity	NPC159968
0.8943	High Similarity	NPC74817
0.8943	High Similarity	NPC8050
0.8943	High Similarity	NPC293054
0.8943	High Similarity	NPC242032
0.8943	High Similarity	NPC82679
0.8943	High Similarity	NPC169474
0.8943	High Similarity	NPC127587
0.8943	High Similarity	NPC473093
0.8943	High Similarity	NPC246620
0.8938	High Similarity	NPC165386
0.8938	High Similarity	NPC82016
0.8934	High Similarity	NPC265483
0.8934	High Similarity	NPC299584
0.8934	High Similarity	NPC82483
0.8934	High Similarity	NPC234400
0.8934	High Similarity	NPC60885
0.8926	High Similarity	NPC197757
0.8926	High Similarity	NPC136319
0.8926	High Similarity	NPC228922
0.8926	High Similarity	NPC108545
0.8926	High Similarity	NPC279379
0.8917	High Similarity	NPC145780
0.8917	High Similarity	NPC75713
0.8898	High Similarity	NPC170694
0.8898	High Similarity	NPC474600
0.8898	High Similarity	NPC474478
0.8898	High Similarity	NPC63083
0.8898	High Similarity	NPC317380
0.8898	High Similarity	NPC310854
0.8898	High Similarity	NPC309744
0.8889	High Similarity	NPC127624
0.8889	High Similarity	NPC86655
0.8889	High Similarity	NPC202762
0.8889	High Similarity	NPC470752
0.888	High Similarity	NPC91291
0.888	High Similarity	NPC214860
0.8871	High Similarity	NPC281864
0.8871	High Similarity	NPC54321
0.8871	High Similarity	NPC328682
0.8871	High Similarity	NPC98631
0.8871	High Similarity	NPC206615
0.8871	High Similarity	NPC186843
0.8871	High Similarity	NPC470213
0.8862	High Similarity	NPC223953
0.8862	High Similarity	NPC76451
0.886	High Similarity	NPC2682
0.8852	High Similarity	NPC109822
0.8852	High Similarity	NPC48990
0.8852	High Similarity	NPC293701
0.8852	High Similarity	NPC114901
0.8852	High Similarity	NPC94276
0.885	High Similarity	NPC245115
0.8843	High Similarity	NPC41562
0.8828	High Similarity	NPC474206
0.8828	High Similarity	NPC195022
0.8828	High Similarity	NPC224941
0.8828	High Similarity	NPC112246
0.8828	High Similarity	NPC112939
0.8828	High Similarity	NPC94750
0.8828	High Similarity	NPC472337
0.8828	High Similarity	NPC121812
0.8828	High Similarity	NPC470356
0.8828	High Similarity	NPC311430
0.8828	High Similarity	NPC61946
0.8819	High Similarity	NPC36661
0.8814	High Similarity	NPC304208
0.8814	High Similarity	NPC52464
0.881	High Similarity	NPC192255
0.881	High Similarity	NPC470095
0.881	High Similarity	NPC469698
0.881	High Similarity	NPC473412
0.881	High Similarity	NPC470096
0.881	High Similarity	NPC309787
0.88	High Similarity	NPC469951
0.88	High Similarity	NPC58164
0.88	High Similarity	NPC45824
0.88	High Similarity	NPC469963
0.88	High Similarity	NPC170844
0.88	High Similarity	NPC476968
0.88	High Similarity	NPC10225
0.8793	High Similarity	NPC165106
0.879	High Similarity	NPC111247
0.879	High Similarity	NPC41706
0.879	High Similarity	NPC183181
0.879	High Similarity	NPC189248
0.879	High Similarity	NPC163332
0.879	High Similarity	NPC471986
0.879	High Similarity	NPC319625
0.879	High Similarity	NPC202904
0.879	High Similarity	NPC118787
0.879	High Similarity	NPC147821
0.879	High Similarity	NPC292056
0.878	High Similarity	NPC194519
0.877	High Similarity	NPC95168
0.8761	High Similarity	NPC35543
0.876	High Similarity	NPC312713
0.876	High Similarity	NPC16435
0.876	High Similarity	NPC162659
0.876	High Similarity	NPC173660
0.876	High Similarity	NPC126935
0.876	High Similarity	NPC65933
0.876	High Similarity	NPC172676
0.876	High Similarity	NPC230734

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC472596 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	322
0.1-0.2	987
0.2-0.3	1468
0.3-0.4	2738
0.4-0.5	1786
0.5-0.6	994
0.6-0.7	627
0.7-0.8	218
0.8-0.85	14
0.85-0.9	6
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9	High Similarity	NPD2981	Phase 2
0.8926	High Similarity	NPD2983	Phase 2
0.8926	High Similarity	NPD2982	Phase 2
0.88	High Similarity	NPD3027	Phase 3
0.8793	High Similarity	NPD5283	Phase 1
0.879	High Similarity	NPD3018	Phase 2
0.8571	High Similarity	NPD1529	Clinical (unspecified phase)
0.8492	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.845	Intermediate Similarity	NPD1613	Approved
0.845	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.8197	Intermediate Similarity	NPD5536	Phase 2
0.816	Intermediate Similarity	NPD3705	Approved
0.814	Intermediate Similarity	NPD4908	Phase 1
0.8134	Intermediate Similarity	NPD3539	Phase 1
0.813	Intermediate Similarity	NPD1548	Phase 1
0.8102	Intermediate Similarity	NPD5307	Clinical (unspecified phase)
0.8074	Intermediate Similarity	NPD3540	Phase 1
0.8016	Intermediate Similarity	NPD1610	Phase 2
0.8015	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.8	Intermediate Similarity	NPD5752	Clinical (unspecified phase)
0.8	Intermediate Similarity	NPD228	Approved
0.7914	Intermediate Similarity	NPD7124	Phase 2
0.7899	Intermediate Similarity	NPD2684	Approved
0.7879	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7872	Intermediate Similarity	NPD1940	Clinical (unspecified phase)
0.7832	Intermediate Similarity	NPD6055	Clinical (unspecified phase)
0.7803	Intermediate Similarity	NPD4625	Phase 3
0.7787	Intermediate Similarity	NPD5535	Approved
0.7787	Intermediate Similarity	NPD7843	Approved
0.7778	Intermediate Similarity	NPD4678	Approved
0.7778	Intermediate Similarity	NPD4675	Approved
0.7761	Intermediate Similarity	NPD1558	Phase 1
0.7752	Intermediate Similarity	NPD4749	Approved
0.7752	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7742	Intermediate Similarity	NPD7157	Approved
0.774	Intermediate Similarity	NPD2801	Approved
0.7721	Intermediate Similarity	NPD6111	Discontinued
0.7692	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7687	Intermediate Similarity	NPD3817	Phase 2
0.7671	Intermediate Similarity	NPD1934	Approved
0.7635	Intermediate Similarity	NPD3882	Suspended
0.7612	Intermediate Similarity	NPD5111	Phase 2
0.7612	Intermediate Similarity	NPD5109	Approved
0.7612	Intermediate Similarity	NPD5110	Phase 2
0.7606	Intermediate Similarity	NPD4357	Discontinued
0.7597	Intermediate Similarity	NPD422	Phase 1
0.7568	Intermediate Similarity	NPD6374	Clinical (unspecified phase)
0.7557	Intermediate Similarity	NPD2922	Phase 1
0.7541	Intermediate Similarity	NPD5451	Approved
0.7536	Intermediate Similarity	NPD6029	Clinical (unspecified phase)
0.7536	Intermediate Similarity	NPD6028	Clinical (unspecified phase)
0.7519	Intermediate Similarity	NPD2861	Phase 2
0.75	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7483	Intermediate Similarity	NPD1511	Approved
0.7483	Intermediate Similarity	NPD5494	Approved
0.7482	Intermediate Similarity	NPD2796	Approved
0.7481	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7481	Intermediate Similarity	NPD5718	Phase 2
0.748	Intermediate Similarity	NPD1408	Clinical (unspecified phase)
0.7466	Intermediate Similarity	NPD4005	Discontinued
0.7458	Intermediate Similarity	NPD1242	Phase 1
0.7447	Intermediate Similarity	NPD4162	Approved
0.7447	Intermediate Similarity	NPD4237	Approved
0.7447	Intermediate Similarity	NPD4236	Phase 3
0.7442	Intermediate Similarity	NPD17	Approved
0.7442	Intermediate Similarity	NPD6516	Phase 2
0.7442	Intermediate Similarity	NPD5846	Approved
0.7434	Intermediate Similarity	NPD7199	Phase 2
0.7431	Intermediate Similarity	NPD4123	Phase 3
0.7429	Intermediate Similarity	NPD1375	Discontinued
0.7426	Intermediate Similarity	NPD1726	Clinical (unspecified phase)
0.7424	Intermediate Similarity	NPD8651	Approved
0.7422	Intermediate Similarity	NPD7534	Approved
0.7422	Intermediate Similarity	NPD7533	Approved
0.7407	Intermediate Similarity	NPD7095	Approved
0.7402	Intermediate Similarity	NPD3596	Phase 2
0.7398	Intermediate Similarity	NPD3022	Approved
0.7398	Intermediate Similarity	NPD3021	Approved
0.7397	Intermediate Similarity	NPD1653	Approved
0.7394	Intermediate Similarity	NPD6658	Clinical (unspecified phase)
0.7379	Intermediate Similarity	NPD1512	Approved
0.7379	Intermediate Similarity	NPD5261	Clinical (unspecified phase)
0.7377	Intermediate Similarity	NPD1358	Approved
0.7377	Intermediate Similarity	NPD290	Approved
0.7372	Intermediate Similarity	NPD4060	Phase 1
0.7364	Intermediate Similarity	NPD5585	Approved
0.7364	Intermediate Similarity	NPD1357	Approved
0.7361	Intermediate Similarity	NPD5297	Approved
0.7361	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7361	Intermediate Similarity	NPD6799	Approved
0.7348	Intermediate Similarity	NPD5327	Phase 3
0.7347	Intermediate Similarity	NPD7261	Clinical (unspecified phase)
0.7343	Intermediate Similarity	NPD2219	Phase 1
0.7338	Intermediate Similarity	NPD4536	Approved
0.7338	Intermediate Similarity	NPD6895	Approved
0.7338	Intermediate Similarity	NPD4538	Approved
0.7338	Intermediate Similarity	NPD4537	Clinical (unspecified phase)
0.7338	Intermediate Similarity	NPD3926	Phase 2
0.7338	Intermediate Similarity	NPD6896	Approved
0.7338	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD1008	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD3537	Clinical (unspecified phase)
0.7328	Intermediate Similarity	NPD1091	Approved
0.7324	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7324	Intermediate Similarity	NPD3060	Approved
0.7323	Intermediate Similarity	NPD6671	Approved
0.7315	Intermediate Similarity	NPD37	Approved
0.7313	Intermediate Similarity	NPD6584	Phase 3
0.7313	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.7308	Intermediate Similarity	NPD2107	Clinical (unspecified phase)
0.7295	Intermediate Similarity	NPD968	Approved
0.729	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.729	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.729	Intermediate Similarity	NPD6166	Phase 2
0.7287	Intermediate Similarity	NPD6581	Approved
0.7287	Intermediate Similarity	NPD6580	Approved
0.7287	Intermediate Similarity	NPD1182	Approved
0.7286	Intermediate Similarity	NPD3748	Approved
0.7285	Intermediate Similarity	NPD4965	Approved
0.7285	Intermediate Similarity	NPD4966	Approved
0.7285	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7285	Intermediate Similarity	NPD4967	Phase 2
0.7273	Intermediate Similarity	NPD4110	Phase 3
0.7273	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD6331	Phase 2
0.7273	Intermediate Similarity	NPD1608	Approved
0.7273	Intermediate Similarity	NPD3892	Phase 2
0.7273	Intermediate Similarity	NPD7466	Approved
0.7266	Intermediate Similarity	NPD2653	Approved
0.7255	Intermediate Similarity	NPD5677	Discontinued
0.725	Intermediate Similarity	NPD291	Approved
0.7237	Intermediate Similarity	NPD4055	Discovery
0.7237	Intermediate Similarity	NPD7975	Clinical (unspecified phase)
0.7231	Intermediate Similarity	NPD1651	Approved
0.7231	Intermediate Similarity	NPD6830	Clinical (unspecified phase)
0.7222	Intermediate Similarity	NPD821	Approved
0.7218	Intermediate Similarity	NPD3600	Clinical (unspecified phase)
0.7203	Intermediate Similarity	NPD6674	Discontinued
0.7203	Intermediate Similarity	NPD1652	Phase 2
0.7197	Intermediate Similarity	NPD8099	Discontinued
0.7197	Intermediate Similarity	NPD8251	Approved
0.7197	Intermediate Similarity	NPD8252	Approved
0.7194	Intermediate Similarity	NPD1933	Approved
0.7194	Intermediate Similarity	NPD4340	Discontinued
0.7194	Intermediate Similarity	NPD3657	Discovery
0.7192	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7192	Intermediate Similarity	NPD1424	Approved
0.7192	Intermediate Similarity	NPD3688	Clinical (unspecified phase)
0.7192	Intermediate Similarity	NPD3146	Approved
0.7192	Intermediate Similarity	NPD7447	Phase 1
0.719	Intermediate Similarity	NPD919	Approved
0.719	Intermediate Similarity	NPD6234	Discontinued
0.7188	Intermediate Similarity	NPD2557	Approved
0.7174	Intermediate Similarity	NPD3532	Approved
0.7174	Intermediate Similarity	NPD3531	Approved
0.7174	Intermediate Similarity	NPD3530	Approved
0.7174	Intermediate Similarity	NPD6233	Phase 2
0.7171	Intermediate Similarity	NPD6788	Approved
0.7165	Intermediate Similarity	NPD1241	Discontinued
0.7163	Intermediate Similarity	NPD5588	Approved
0.7163	Intermediate Similarity	NPD5960	Phase 3
0.7154	Intermediate Similarity	NPD3134	Approved
0.7152	Intermediate Similarity	NPD5844	Phase 1
0.7152	Intermediate Similarity	NPD8156	Discontinued
0.7152	Intermediate Similarity	NPD7054	Approved
0.7143	Intermediate Similarity	NPD1351	Approved
0.7143	Intermediate Similarity	NPD7314	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD1350	Approved
0.7143	Intermediate Similarity	NPD1349	Approved
0.7143	Intermediate Similarity	NPD1840	Phase 2
0.7133	Intermediate Similarity	NPD4664	Clinical (unspecified phase)
0.7123	Intermediate Similarity	NPD7212	Phase 2
0.7123	Intermediate Similarity	NPD7213	Phase 3
0.7122	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.7122	Intermediate Similarity	NPD3620	Phase 2
0.7121	Intermediate Similarity	NPD3496	Discontinued
0.7115	Intermediate Similarity	NPD5242	Approved
0.7113	Intermediate Similarity	NPD6100	Approved
0.7113	Intermediate Similarity	NPD6099	Approved
0.7113	Intermediate Similarity	NPD2161	Phase 2
0.7107	Intermediate Similarity	NPD7074	Phase 3
0.7107	Intermediate Similarity	NPD7472	Approved
0.7107	Intermediate Similarity	NPD940	Approved
0.7107	Intermediate Similarity	NPD846	Approved
0.7103	Intermediate Similarity	NPD2677	Approved
0.7101	Intermediate Similarity	NPD6798	Discontinued
0.7101	Intermediate Similarity	NPD1296	Phase 2
0.7099	Intermediate Similarity	NPD3443	Approved
0.7099	Intermediate Similarity	NPD5691	Approved
0.7099	Intermediate Similarity	NPD3444	Approved
0.7099	Intermediate Similarity	NPD3445	Approved
0.7097	Intermediate Similarity	NPD1247	Approved
0.7095	Intermediate Similarity	NPD5976	Discontinued
0.7095	Intermediate Similarity	NPD6030	Approved
0.7095	Intermediate Similarity	NPD6031	Approved
0.709	Intermediate Similarity	NPD6582	Phase 2
0.709	Intermediate Similarity	NPD4359	Approved
0.709	Intermediate Similarity	NPD6583	Phase 3
0.7089	Intermediate Similarity	NPD3818	Discontinued
0.7071	Intermediate Similarity	NPD6355	Discontinued

Structure

NPC472596 OpenBabel07101719242D 25 26 0 0 0 0 0 0 0 0999 V2000 4.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 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 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 7 2 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 17 1 0 0 0 0 12 15 2 0 0 0 0 12 18 1 0 0 0 0 13 16 2 0 0 0 0 13 19 1 0 0 0 0 14 16 1 0 0 0 0 14 20 2 0 0 0 0 17 18 2 0 0 0 0 17 25 1 0 0 0 0 18 22 1 0 0 0 0 19 21 2 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 20 25 1 0 0 0 0 21 24 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL3577779
ZINC

Physicochemical Properties

Molecular Weight:	340.17
ALogP:	1.7479
MLogP:	3.33
XLogP:	5.542
# Rotatable Bonds:	12
Polar Surface Area:	36.92
# H-Bond Aceptor:	0
# H-Bond Donor:	0
# Rings:	2
# Heavy Atoms:	25

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