NPASS Natural Product

Natural Product: NPC201820

Natural Product ID:	NPC201820
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C22H24O5
Standard InCHIKey:	HQVBDUZROQMWRN-NWDGAFQWSA-N
Standard InCHI:	InChI=1S/C22H24O5/c1-6-7-13-10-15(23)26-21-16(13)20-14(8-9-22(4,5)27-20)19-17(21)18(24)11(2)12(3)25-19/h8-12H,6-7H2,1-5H3/t11-,12+/m0/s1
Canonical SMILES:	CCCc1cc(=O)oc2c1c1OC(C)(C)C=Cc1c1c2C(=O)[C@H]([C@H](O1)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
NPO17406	Calophyllum lanigerum	Species	Calophyllaceae	Eukaryota				PMID[1379639]

Biological Activity

Activity Type	# Activity
EC50	2
IC50	2

Activity Type	# Activity
Cell Line	3
Individual Protein	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT315	Cell Line	CEM-SS	Homo sapiens	IC50	=	27000	nM	15043437
NPT315	Cell Line	CEM-SS	Homo sapiens	EC50	=	2800	nM	20028819
NPT315	Cell Line	CEM-SS	Homo sapiens	IC50	=	12000	nM	20028819
NPT459	Individual Protein	Human immunodeficiency virus type 1 reverse transcriptase	Human immunodeficiency virus 1	EC50	>	100000	nM	20038618

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 NPC201820 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	264
0.1-0.2	1156
0.2-0.3	2371
0.3-0.4	5268
0.4-0.5	8188
0.5-0.6	3521
0.6-0.7	5016
0.7-0.8	3751
0.8-0.85	996
0.85-0.9	316
0.9-0.95	39
0.95-1	3

Similarity Score	Similarity Level	Natural Product ID
0.9643	High Similarity	NPC218300
0.9643	High Similarity	NPC282335
0.9559	High Similarity	NPC38153
0.9286	High Similarity	NPC52576
0.9286	High Similarity	NPC470555
0.9236	High Similarity	NPC164205
0.9236	High Similarity	NPC104236
0.9236	High Similarity	NPC19238
0.9231	High Similarity	NPC285748
0.9231	High Similarity	NPC474108
0.9231	High Similarity	NPC177995
0.9225	High Similarity	NPC294365
0.9214	High Similarity	NPC221173
0.9155	High Similarity	NPC59522
0.9143	High Similarity	NPC472343
0.9143	High Similarity	NPC473209
0.9137	High Similarity	NPC253616
0.913	High Similarity	NPC46869
0.9103	High Similarity	NPC164299
0.9097	High Similarity	NPC249942
0.9097	High Similarity	NPC297886
0.9091	High Similarity	NPC171656
0.9085	High Similarity	NPC470556
0.9078	High Similarity	NPC472409
0.9071	High Similarity	NPC36414
0.9071	High Similarity	NPC17848
0.9065	High Similarity	NPC268081
0.9034	High Similarity	NPC161864
0.9034	High Similarity	NPC208303
0.9034	High Similarity	NPC469933
0.9028	High Similarity	NPC57470
0.9021	High Similarity	NPC474939
0.9021	High Similarity	NPC307895
0.9021	High Similarity	NPC96216
0.9021	High Similarity	NPC470553
0.9021	High Similarity	NPC470909
0.9007	High Similarity	NPC472515
0.9007	High Similarity	NPC11566
0.9	High Similarity	NPC474624
0.9	High Similarity	NPC259685
0.9	High Similarity	NPC131782
0.9	High Similarity	NPC138047
0.898	High Similarity	NPC209142
0.898	High Similarity	NPC312549
0.8973	High Similarity	NPC469932
0.8966	High Similarity	NPC180477
0.8966	High Similarity	NPC140120
0.8963	High Similarity	NPC60704
0.8963	High Similarity	NPC139595
0.8963	High Similarity	NPC293642
0.8958	High Similarity	NPC133060
0.8958	High Similarity	NPC118059
0.8958	High Similarity	NPC470554
0.8958	High Similarity	NPC288910
0.8951	High Similarity	NPC112829
0.8951	High Similarity	NPC294432
0.8936	High Similarity	NPC199458
0.8936	High Similarity	NPC470083
0.8936	High Similarity	NPC219584
0.8936	High Similarity	NPC183639
0.8929	High Similarity	NPC161196
0.8912	High Similarity	NPC474735
0.8904	High Similarity	NPC161191
0.8897	High Similarity	NPC83357
0.8897	High Similarity	NPC475052
0.8897	High Similarity	NPC301276
0.8897	High Similarity	NPC195621
0.8897	High Similarity	NPC111786
0.8897	High Similarity	NPC246948
0.8897	High Similarity	NPC176229
0.8897	High Similarity	NPC474161
0.8897	High Similarity	NPC476088
0.8897	High Similarity	NPC54577
0.8897	High Similarity	NPC470647
0.8897	High Similarity	NPC267375
0.8897	High Similarity	NPC214774
0.8897	High Similarity	NPC470910
0.8897	High Similarity	NPC20488
0.8897	High Similarity	NPC67805
0.8897	High Similarity	NPC470322
0.8897	High Similarity	NPC88964
0.8897	High Similarity	NPC312973
0.8897	High Similarity	NPC142405
0.8889	High Similarity	NPC33653
0.8889	High Similarity	NPC188632
0.8889	High Similarity	NPC470296
0.8889	High Similarity	NPC184738
0.8889	High Similarity	NPC87609
0.8889	High Similarity	NPC112791
0.8889	High Similarity	NPC94794
0.8889	High Similarity	NPC196459
0.8873	High Similarity	NPC136095
0.8873	High Similarity	NPC19476
0.8873	High Similarity	NPC241975
0.8865	High Similarity	NPC157855
0.8857	High Similarity	NPC99854
0.8857	High Similarity	NPC101752
0.8851	High Similarity	NPC290671
0.8836	High Similarity	NPC23728
0.8836	High Similarity	NPC473077
0.8836	High Similarity	NPC296998
0.8836	High Similarity	NPC110303
0.8836	High Similarity	NPC283234
0.8828	High Similarity	NPC71184
0.8828	High Similarity	NPC131568
0.8828	High Similarity	NPC469953
0.8828	High Similarity	NPC179970
0.8828	High Similarity	NPC131579
0.8828	High Similarity	NPC319752
0.8828	High Similarity	NPC1886
0.8828	High Similarity	NPC469935
0.8828	High Similarity	NPC178627
0.8828	High Similarity	NPC206212
0.8828	High Similarity	NPC196137
0.8819	High Similarity	NPC147145
0.8819	High Similarity	NPC472344
0.8819	High Similarity	NPC36181
0.8811	High Similarity	NPC470856
0.8794	High Similarity	NPC470982
0.8794	High Similarity	NPC470983
0.8794	High Similarity	NPC472516
0.8784	High Similarity	NPC327059
0.8784	High Similarity	NPC321387
0.8784	High Similarity	NPC180351
0.8784	High Similarity	NPC151973
0.8784	High Similarity	NPC470908
0.8777	High Similarity	NPC229646
0.8776	High Similarity	NPC132592
0.8776	High Similarity	NPC189087
0.8776	High Similarity	NPC321623
0.8776	High Similarity	NPC160821
0.8767	High Similarity	NPC127059
0.8767	High Similarity	NPC181388
0.8767	High Similarity	NPC285630
0.8767	High Similarity	NPC154217
0.8759	High Similarity	NPC214166
0.8759	High Similarity	NPC125894
0.8759	High Similarity	NPC478086
0.8759	High Similarity	NPC223812
0.8759	High Similarity	NPC77794
0.8759	High Similarity	NPC81697
0.8759	High Similarity	NPC316816
0.8759	High Similarity	NPC85162
0.8759	High Similarity	NPC278249
0.8759	High Similarity	NPC107177
0.875	High Similarity	NPC110038
0.875	High Similarity	NPC22467
0.875	High Similarity	NPC248372
0.8742	High Similarity	NPC474738
0.8742	High Similarity	NPC109967
0.8742	High Similarity	NPC129053
0.8742	High Similarity	NPC469936
0.8742	High Similarity	NPC78554
0.8742	High Similarity	NPC475797
0.8742	High Similarity	NPC321372
0.8742	High Similarity	NPC474609
0.8741	High Similarity	NPC23257
0.8741	High Similarity	NPC240305
0.8732	High Similarity	NPC103001
0.8725	High Similarity	NPC148945
0.8725	High Similarity	NPC78835
0.8725	High Similarity	NPC317715
0.8725	High Similarity	NPC204561
0.8725	High Similarity	NPC316960
0.8725	High Similarity	NPC309512
0.8716	High Similarity	NPC473016
0.8716	High Similarity	NPC5173
0.8707	High Similarity	NPC237635
0.8707	High Similarity	NPC104406
0.8707	High Similarity	NPC79469
0.8707	High Similarity	NPC201731
0.8707	High Similarity	NPC97716
0.8707	High Similarity	NPC24673
0.8699	High Similarity	NPC473015
0.8699	High Similarity	NPC209040
0.8699	High Similarity	NPC473014
0.8699	High Similarity	NPC235217
0.8699	High Similarity	NPC473013
0.869	High Similarity	NPC59739
0.869	High Similarity	NPC78
0.869	High Similarity	NPC37496
0.869	High Similarity	NPC293852
0.869	High Similarity	NPC76372
0.869	High Similarity	NPC66515
0.869	High Similarity	NPC125855
0.869	High Similarity	NPC214236
0.869	High Similarity	NPC194432
0.869	High Similarity	NPC62840
0.869	High Similarity	NPC167624
0.869	High Similarity	NPC166934
0.869	High Similarity	NPC328164
0.869	High Similarity	NPC296917
0.869	High Similarity	NPC227579
0.869	High Similarity	NPC265040
0.869	High Similarity	NPC40833
0.869	High Similarity	NPC220998
0.869	High Similarity	NPC324436
0.869	High Similarity	NPC64915
0.869	High Similarity	NPC217083
0.869	High Similarity	NPC78803

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC201820 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	277
0.1-0.2	923
0.2-0.3	1639
0.3-0.4	2569
0.4-0.5	2082
0.5-0.6	1155
0.6-0.7	370
0.7-0.8	119
0.8-0.85	23
0.85-0.9	4
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8662	High Similarity	NPD2796	Approved
0.8643	High Similarity	NPD5123	Clinical (unspecified phase)
0.8643	High Similarity	NPD5124	Phase 1
0.86	High Similarity	NPD7411	Suspended
0.8487	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8446	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.8421	Intermediate Similarity	NPD6801	Discontinued
0.8366	Intermediate Similarity	NPD7819	Suspended
0.8356	Intermediate Similarity	NPD1243	Approved
0.8345	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.8345	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.8333	Intermediate Similarity	NPD920	Approved
0.8323	Intermediate Similarity	NPD7075	Discontinued
0.8322	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.8312	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.8311	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.8288	Intermediate Similarity	NPD1549	Phase 2
0.8255	Intermediate Similarity	NPD6799	Approved
0.82	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.817	Intermediate Similarity	NPD4380	Phase 2
0.8129	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.8101	Intermediate Similarity	NPD5494	Approved
0.8092	Intermediate Similarity	NPD5403	Approved
0.8082	Intermediate Similarity	NPD3748	Approved
0.8079	Intermediate Similarity	NPD5401	Approved
0.8052	Intermediate Similarity	NPD6599	Discontinued
0.8012	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7987	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7975	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7962	Intermediate Similarity	NPD3817	Phase 2
0.7961	Intermediate Similarity	NPD2533	Approved
0.7961	Intermediate Similarity	NPD2532	Approved
0.7961	Intermediate Similarity	NPD2534	Approved
0.7959	Intermediate Similarity	NPD1510	Phase 2
0.7945	Intermediate Similarity	NPD6651	Approved
0.7925	Intermediate Similarity	NPD919	Approved
0.7919	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7917	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7911	Intermediate Similarity	NPD7768	Phase 2
0.7902	Intermediate Similarity	NPD6832	Phase 2
0.7867	Intermediate Similarity	NPD2800	Approved
0.7866	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7862	Intermediate Similarity	NPD3749	Approved
0.7834	Intermediate Similarity	NPD1934	Approved
0.7815	Intermediate Similarity	NPD3750	Approved
0.7808	Intermediate Similarity	NPD1240	Approved
0.7736	Intermediate Similarity	NPD5402	Approved
0.7718	Intermediate Similarity	NPD2799	Discontinued
0.7716	Intermediate Similarity	NPD6959	Discontinued
0.7703	Intermediate Similarity	NPD1607	Approved
0.7692	Intermediate Similarity	NPD3267	Approved
0.7692	Intermediate Similarity	NPD3266	Approved
0.7671	Intermediate Similarity	NPD1296	Phase 2
0.7671	Intermediate Similarity	NPD2313	Discontinued
0.766	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7658	Intermediate Similarity	NPD5889	Approved
0.7658	Intermediate Similarity	NPD5890	Approved
0.7651	Intermediate Similarity	NPD5844	Phase 1
0.76	Intermediate Similarity	NPD7033	Discontinued
0.7595	Intermediate Similarity	NPD6585	Discontinued
0.7582	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7578	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7576	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7576	Intermediate Similarity	NPD6166	Phase 2
0.7576	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7562	Intermediate Similarity	NPD2801	Approved
0.7551	Intermediate Similarity	NPD3268	Approved
0.755	Intermediate Similarity	NPD1551	Phase 2
0.7548	Intermediate Similarity	NPD1511	Approved
0.7545	Intermediate Similarity	NPD7054	Approved
0.7517	Intermediate Similarity	NPD1019	Discontinued
0.75	Intermediate Similarity	NPD7074	Phase 3
0.75	Intermediate Similarity	NPD7472	Approved
0.7483	Intermediate Similarity	NPD9717	Approved
0.7471	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.747	Intermediate Similarity	NPD7784	Clinical (unspecified phase)
0.7468	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7456	Intermediate Similarity	NPD6797	Phase 2
0.7456	Intermediate Similarity	NPD5953	Discontinued
0.7455	Intermediate Similarity	NPD5710	Approved
0.7455	Intermediate Similarity	NPD5711	Approved
0.7452	Intermediate Similarity	NPD1512	Approved
0.745	Intermediate Similarity	NPD4307	Phase 2
0.7448	Intermediate Similarity	NPD2797	Approved
0.744	Intermediate Similarity	NPD7286	Phase 2
0.7438	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7434	Intermediate Similarity	NPD2935	Discontinued
0.7425	Intermediate Similarity	NPD7473	Discontinued
0.7413	Intermediate Similarity	NPD422	Phase 1
0.7412	Intermediate Similarity	NPD7251	Discontinued
0.7412	Intermediate Similarity	NPD6559	Discontinued
0.7403	Intermediate Similarity	NPD2654	Approved
0.74	Intermediate Similarity	NPD1933	Approved
0.74	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7394	Intermediate Similarity	NPD1247	Approved
0.7386	Intermediate Similarity	NPD2346	Discontinued
0.7381	Intermediate Similarity	NPD3818	Discontinued
0.7379	Intermediate Similarity	NPD3225	Approved
0.7368	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7368	Intermediate Similarity	NPD7808	Phase 3
0.7362	Intermediate Similarity	NPD3882	Suspended
0.7355	Intermediate Similarity	NPD4628	Phase 3
0.7349	Intermediate Similarity	NPD6232	Discontinued
0.7329	Intermediate Similarity	NPD1203	Approved
0.7315	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7312	Intermediate Similarity	NPD3226	Approved
0.7297	Intermediate Similarity	NPD1008	Clinical (unspecified phase)
0.7296	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.729	Intermediate Similarity	NPD1652	Phase 2
0.7279	Intermediate Similarity	NPD2798	Approved
0.7278	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7263	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7255	Intermediate Similarity	NPD4308	Phase 3
0.7247	Intermediate Similarity	NPD4360	Phase 2
0.7247	Intermediate Similarity	NPD4363	Phase 3
0.7208	Intermediate Similarity	NPD6100	Approved
0.7208	Intermediate Similarity	NPD6099	Approved
0.7205	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7197	Intermediate Similarity	NPD3887	Approved
0.7181	Intermediate Similarity	NPD4908	Phase 1
0.7176	Intermediate Similarity	NPD7893	Clinical (unspecified phase)
0.7153	Intermediate Similarity	NPD17	Approved
0.7151	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD1241	Discontinued
0.7101	Intermediate Similarity	NPD3926	Phase 2
0.7099	Intermediate Similarity	NPD8158	Clinical (unspecified phase)
0.7099	Intermediate Similarity	NPD7458	Discontinued
0.7091	Intermediate Similarity	NPD4288	Approved
0.7086	Intermediate Similarity	NPD1699	Clinical (unspecified phase)
0.7086	Intermediate Similarity	NPD6798	Discontinued
0.7066	Intermediate Similarity	NPD5537	Clinical (unspecified phase)
0.7059	Intermediate Similarity	NPD2403	Approved
0.7051	Intermediate Similarity	NPD6004	Phase 3
0.7051	Intermediate Similarity	NPD6006	Clinical (unspecified phase)
0.7051	Intermediate Similarity	NPD6002	Phase 3
0.7051	Intermediate Similarity	NPD6003	Clinical (unspecified phase)
0.7051	Intermediate Similarity	NPD6005	Phase 3
0.7051	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7041	Intermediate Similarity	NPD7229	Phase 3
0.7039	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.703	Intermediate Similarity	NPD1465	Phase 2
0.7022	Intermediate Similarity	NPD4287	Approved
0.7019	Intermediate Similarity	NPD6273	Approved
0.7014	Intermediate Similarity	NPD9545	Approved
0.7007	Intermediate Similarity	NPD1608	Approved
0.7007	Intermediate Similarity	NPD3972	Approved
0.6995	Remote Similarity	NPD8285	Discontinued
0.6993	Remote Similarity	NPD3142	Approved
0.6993	Remote Similarity	NPD3140	Approved
0.6988	Remote Similarity	NPD5353	Approved
0.6981	Remote Similarity	NPD3295	Clinical (unspecified phase)
0.6974	Remote Similarity	NPD411	Approved
0.6968	Remote Similarity	NPD7097	Phase 1
0.695	Remote Similarity	NPD5535	Approved
0.6948	Remote Similarity	NPD447	Suspended
0.6948	Remote Similarity	NPD6355	Discontinued
0.6943	Remote Similarity	NPD2344	Approved
0.6943	Remote Similarity	NPD2353	Approved
0.6943	Remote Similarity	NPD2355	Clinical (unspecified phase)
0.6941	Remote Similarity	NPD6808	Phase 2
0.6939	Remote Similarity	NPD1610	Phase 2
0.6932	Remote Similarity	NPD8313	Approved
0.6932	Remote Similarity	NPD8312	Approved
0.6928	Remote Similarity	NPD8455	Phase 2
0.6923	Remote Similarity	NPD4362	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD4361	Phase 2
0.6918	Remote Similarity	NPD7003	Approved
0.6915	Remote Similarity	NPD7584	Approved
0.6914	Remote Similarity	NPD5049	Phase 3
0.6914	Remote Similarity	NPD6104	Discontinued
0.6899	Remote Similarity	NPD2424	Discontinued
0.6897	Remote Similarity	NPD1548	Phase 1
0.6882	Remote Similarity	NPD7199	Phase 2
0.6875	Remote Similarity	NPD9493	Approved
0.6849	Remote Similarity	NPD5691	Approved
0.6842	Remote Similarity	NPD3787	Discontinued
0.6839	Remote Similarity	NPD4622	Approved
0.6839	Remote Similarity	NPD230	Phase 1
0.6839	Remote Similarity	NPD4618	Approved
0.6832	Remote Similarity	NPD6652	Clinical (unspecified phase)
0.6825	Remote Similarity	NPD7583	Approved
0.6818	Remote Similarity	NPD6233	Phase 2
0.6818	Remote Similarity	NPD8032	Phase 2
0.6816	Remote Similarity	NPD8434	Phase 2
0.6815	Remote Similarity	NPD1509	Clinical (unspecified phase)
0.681	Remote Similarity	NPD2186	Approved
0.6802	Remote Similarity	NPD7184	Clinical (unspecified phase)
0.68	Remote Similarity	NPD1729	Discontinued
0.679	Remote Similarity	NPD7837	Clinical (unspecified phase)
0.679	Remote Similarity	NPD7390	Discontinued
0.6789	Remote Similarity	NPD7585	Approved
0.6782	Remote Similarity	NPD3751	Discontinued
0.6781	Remote Similarity	NPD1894	Discontinued
0.6774	Remote Similarity	NPD2979	Phase 3
0.6772	Remote Similarity	NPD4477	Approved
0.6772	Remote Similarity	NPD5408	Approved
0.6772	Remote Similarity	NPD4476	Approved
0.6772	Remote Similarity	NPD2438	Suspended
0.6772	Remote Similarity	NPD5406	Approved
0.6772	Remote Similarity	NPD5404	Approved

Structure

NPC201820 OpenBabel07101719152D 27 30 0 0 1 0 0 0 0 0999 V2000 -1.7321 0.0000 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 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -1.0000 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 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 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 0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 C 0 0 2 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 1.7321 -0.0000 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 0.8660 1.5000 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 3.4641 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 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 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 4 22 1 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 7 13 1 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 9 22 1 0 0 0 0 10 13 2 0 0 0 0 10 15 1 0 0 0 0 11 2 1 1 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 12 3 1 1 0 0 0 12 25 1 0 0 0 0 13 16 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 23 2 0 0 0 0 15 26 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 21 2 0 0 0 0 18 24 2 0 0 0 0 19 25 1 0 0 0 0 20 27 1 0 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	454258
ChEMBL	CHEMBL7378
ZINC

Physicochemical Properties

Molecular Weight:	368.16
ALogP:	0.6857
MLogP:	3.33
XLogP:	3.458
# Rotatable Bonds:	7
Polar Surface Area:	61.83
# H-Bond Aceptor:	2
# H-Bond Donor:	0
# Rings:	4
# Heavy Atoms:	27

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