NPASS Natural Product

Natural Product: NPC474097

Natural Product ID:	NPC474097
Common Name:	Pochonin F
IUPAC Name:	(4E,8E,11S)-7,15-dihydroxy-11-methyl-12-oxabicyclo[12.4.0]octadeca-1(14),4,8,15,17-pentaene-3,13-dione
Synonyms:	Pochonin F
Molecular Formula:	C18H20O5
Standard InCHIKey:	NIMIQOAJWDUION-PSSJVONPSA-N
Standard InCHI:	InChI=1S/C18H20O5/c1-12-5-2-7-14(19)8-4-9-15(20)11-13-6-3-10-16(21)17(13)18(22)23-12/h2-4,6-7,9-10,12,14,19,21H,5,8,11H2,1H3/b7-2+,9-4+/t12-,14?/m0/s1
Canonical SMILES:	OC1/C=C/C[C@H](C)OC(=O)c2c(CC(=O)/C=C/C1)cccc2O
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
NPO27821.1	Pochonia chlamydosporia	Under-species	NA	NA				PMID[12828470]

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Organism	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT190	Organism	Human herpesvirus 1	Human herpesvirus 1	IC50	=	2000	nM	23905700

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 NPC474097 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	198
0.1-0.2	877
0.2-0.3	2101
0.3-0.4	4515
0.4-0.5	8133
0.5-0.6	3826
0.6-0.7	5546
0.7-0.8	5281
0.8-0.85	278
0.85-0.9	112
0.9-0.95	21
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9921	High Similarity	NPC43627
0.9333	High Similarity	NPC478201
0.9333	High Similarity	NPC472035
0.9203	High Similarity	NPC257558
0.9191	High Similarity	NPC478217
0.9191	High Similarity	NPC313123
0.9173	High Similarity	NPC142027
0.9173	High Similarity	NPC27407
0.913	High Similarity	NPC126882
0.913	High Similarity	NPC478203
0.913	High Similarity	NPC210966
0.9111	High Similarity	NPC9121
0.9111	High Similarity	NPC33144
0.9111	High Similarity	NPC177307
0.9111	High Similarity	NPC478200
0.9071	High Similarity	NPC472036
0.9065	High Similarity	NPC472034
0.9058	High Similarity	NPC478202
0.9015	High Similarity	NPC214702
0.9015	High Similarity	NPC7012
0.9015	High Similarity	NPC470831
0.9	High Similarity	NPC472033
0.8992	High Similarity	NPC240744
0.8992	High Similarity	NPC167055
0.8978	High Similarity	NPC158472
0.8971	High Similarity	NPC94248
0.8971	High Similarity	NPC472403
0.8971	High Similarity	NPC212693
0.8971	High Similarity	NPC475974
0.8971	High Similarity	NPC191835
0.8947	High Similarity	NPC470160
0.8913	High Similarity	NPC158634
0.8897	High Similarity	NPC70380
0.8897	High Similarity	NPC178467
0.8897	High Similarity	NPC149372
0.8897	High Similarity	NPC71256
0.8897	High Similarity	NPC474771
0.8897	High Similarity	NPC65837
0.8897	High Similarity	NPC474849
0.8849	High Similarity	NPC474385
0.8832	High Similarity	NPC126739
0.8832	High Similarity	NPC221104
0.8832	High Similarity	NPC197666
0.8777	High Similarity	NPC470842
0.8777	High Similarity	NPC244923
0.8769	High Similarity	NPC91475
0.8769	High Similarity	NPC265910
0.8768	High Similarity	NPC139634
0.8768	High Similarity	NPC32360
0.8768	High Similarity	NPC52358
0.8768	High Similarity	NPC268052
0.8768	High Similarity	NPC474655
0.8768	High Similarity	NPC105456
0.8768	High Similarity	NPC92655
0.8741	High Similarity	NPC240253
0.8741	High Similarity	NPC240622
0.8741	High Similarity	NPC215711
0.8741	High Similarity	NPC471641
0.8741	High Similarity	NPC153783
0.8741	High Similarity	NPC471642
0.8741	High Similarity	NPC73411
0.874	High Similarity	NPC328459
0.874	High Similarity	NPC90522
0.8723	High Similarity	NPC86373
0.8723	High Similarity	NPC277426
0.8723	High Similarity	NPC280404
0.8723	High Similarity	NPC210425
0.8696	High Similarity	NPC472602
0.8686	High Similarity	NPC235115
0.8686	High Similarity	NPC291454
0.8672	High Similarity	NPC72977
0.8671	High Similarity	NPC210320
0.8662	High Similarity	NPC83272
0.8661	High Similarity	NPC94637
0.8652	High Similarity	NPC66593
0.8652	High Similarity	NPC51106
0.8652	High Similarity	NPC472006
0.8647	High Similarity	NPC95537
0.8643	High Similarity	NPC67650
0.8643	High Similarity	NPC472605
0.8643	High Similarity	NPC472603
0.8643	High Similarity	NPC472604
0.8643	High Similarity	NPC53649
0.8643	High Similarity	NPC475730
0.8643	High Similarity	NPC1704
0.8633	High Similarity	NPC295339
0.8623	High Similarity	NPC261292
0.8623	High Similarity	NPC301915
0.8621	High Similarity	NPC56204
0.8615	High Similarity	NPC217756
0.8605	High Similarity	NPC178395
0.8605	High Similarity	NPC159760
0.8605	High Similarity	NPC272454
0.8605	High Similarity	NPC115188
0.8605	High Similarity	NPC222876
0.8605	High Similarity	NPC179092
0.8605	High Similarity	NPC244994
0.8605	High Similarity	NPC301987
0.8605	High Similarity	NPC292665
0.8605	High Similarity	NPC35856
0.8605	High Similarity	NPC26433
0.8603	High Similarity	NPC295406
0.8603	High Similarity	NPC289572
0.8603	High Similarity	NPC200422
0.8603	High Similarity	NPC157478
0.8594	High Similarity	NPC184579
0.8594	High Similarity	NPC233165
0.8593	High Similarity	NPC219892
0.8593	High Similarity	NPC189823
0.8592	High Similarity	NPC151607
0.8592	High Similarity	NPC42540
0.8583	High Similarity	NPC125252
0.8571	High Similarity	NPC181715
0.8571	High Similarity	NPC472601
0.8571	High Similarity	NPC472600
0.8561	High Similarity	NPC61590
0.8531	High Similarity	NPC312789
0.8529	High Similarity	NPC477406
0.8521	High Similarity	NPC471731
0.8521	High Similarity	NPC159721
0.8521	High Similarity	NPC354984
0.8521	High Similarity	NPC469542
0.8511	High Similarity	NPC130485
0.8511	High Similarity	NPC257003
0.8507	High Similarity	NPC41263
0.8504	High Similarity	NPC128825
0.85	High Similarity	NPC476477
0.85	High Similarity	NPC216312
0.85	High Similarity	NPC29771
0.85	High Similarity	NPC256463
0.85	High Similarity	NPC306835
0.85	High Similarity	NPC299405
0.85	High Similarity	NPC471602
0.85	High Similarity	NPC111422
0.8489	Intermediate Similarity	NPC194579
0.8489	Intermediate Similarity	NPC135837
0.8483	Intermediate Similarity	NPC153417
0.8478	Intermediate Similarity	NPC229638
0.8478	Intermediate Similarity	NPC71108
0.8478	Intermediate Similarity	NPC267539
0.8478	Intermediate Similarity	NPC176102
0.8478	Intermediate Similarity	NPC29317
0.8478	Intermediate Similarity	NPC204257
0.8478	Intermediate Similarity	NPC254832
0.8472	Intermediate Similarity	NPC473023
0.8472	Intermediate Similarity	NPC107625
0.8462	Intermediate Similarity	NPC103910
0.8451	Intermediate Similarity	NPC471733
0.8451	Intermediate Similarity	NPC469579
0.844	Intermediate Similarity	NPC32749
0.844	Intermediate Similarity	NPC147542
0.844	Intermediate Similarity	NPC37992
0.844	Intermediate Similarity	NPC241349
0.844	Intermediate Similarity	NPC42262
0.844	Intermediate Similarity	NPC155205
0.844	Intermediate Similarity	NPC327916
0.844	Intermediate Similarity	NPC220496
0.8435	Intermediate Similarity	NPC91809
0.8425	Intermediate Similarity	NPC476684
0.8425	Intermediate Similarity	NPC84142
0.8414	Intermediate Similarity	NPC14098
0.8406	Intermediate Similarity	NPC175943
0.8392	Intermediate Similarity	NPC472610
0.8392	Intermediate Similarity	NPC21873
0.8392	Intermediate Similarity	NPC476473
0.8389	Intermediate Similarity	NPC99381
0.8385	Intermediate Similarity	NPC233282
0.8382	Intermediate Similarity	NPC17840
0.8382	Intermediate Similarity	NPC247477
0.8382	Intermediate Similarity	NPC473271
0.838	Intermediate Similarity	NPC471444
0.838	Intermediate Similarity	NPC37530
0.838	Intermediate Similarity	NPC149533
0.8378	Intermediate Similarity	NPC478224
0.8369	Intermediate Similarity	NPC88269
0.8369	Intermediate Similarity	NPC247409
0.8367	Intermediate Similarity	NPC469670
0.8367	Intermediate Similarity	NPC469619
0.8367	Intermediate Similarity	NPC164762
0.8367	Intermediate Similarity	NPC472891
0.8359	Intermediate Similarity	NPC477453
0.8356	Intermediate Similarity	NPC221352
0.8346	Intermediate Similarity	NPC470162
0.8346	Intermediate Similarity	NPC470163
0.8345	Intermediate Similarity	NPC180905
0.8345	Intermediate Similarity	NPC182496
0.8345	Intermediate Similarity	NPC314437
0.8333	Intermediate Similarity	NPC274085
0.8333	Intermediate Similarity	NPC244351
0.8333	Intermediate Similarity	NPC89664
0.8333	Intermediate Similarity	NPC46634
0.8333	Intermediate Similarity	NPC477151
0.8333	Intermediate Similarity	NPC472591
0.8333	Intermediate Similarity	NPC132518
0.8322	Intermediate Similarity	NPC471640
0.8322	Intermediate Similarity	NPC250755
0.8322	Intermediate Similarity	NPC474300
0.8322	Intermediate Similarity	NPC471644
0.8311	Intermediate Similarity	NPC70016
0.8311	Intermediate Similarity	NPC240768

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC474097 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	207
0.1-0.2	791
0.2-0.3	1486
0.3-0.4	2333
0.4-0.5	2259
0.5-0.6	1365
0.6-0.7	562
0.7-0.8	154
0.8-0.85	3
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8504	High Similarity	NPD9493	Approved
0.8239	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.8099	Intermediate Similarity	NPD2935	Discontinued
0.806	Intermediate Similarity	NPD9717	Approved
0.7961	Intermediate Similarity	NPD7819	Suspended
0.7955	Intermediate Similarity	NPD9545	Approved
0.7939	Intermediate Similarity	NPD405	Clinical (unspecified phase)
0.7905	Intermediate Similarity	NPD2532	Approved
0.7905	Intermediate Similarity	NPD2534	Approved
0.7905	Intermediate Similarity	NPD2533	Approved
0.7883	Intermediate Similarity	NPD1203	Approved
0.7877	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7874	Intermediate Similarity	NPD9266	Approved
0.7874	Intermediate Similarity	NPD74	Approved
0.7857	Intermediate Similarity	NPD411	Approved
0.7842	Intermediate Similarity	NPD6832	Phase 2
0.7817	Intermediate Similarity	NPD447	Suspended
0.7815	Intermediate Similarity	NPD3226	Approved
0.7795	Intermediate Similarity	NPD9264	Approved
0.7795	Intermediate Similarity	NPD9263	Approved
0.7795	Intermediate Similarity	NPD9267	Approved
0.7793	Intermediate Similarity	NPD2346	Discontinued
0.773	Intermediate Similarity	NPD3268	Approved
0.7712	Intermediate Similarity	NPD7411	Suspended
0.7697	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7692	Intermediate Similarity	NPD230	Phase 1
0.7692	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7687	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7655	Intermediate Similarity	NPD2799	Discontinued
0.7655	Intermediate Similarity	NPD1510	Phase 2
0.7626	Intermediate Similarity	NPD1470	Approved
0.7622	Intermediate Similarity	NPD1240	Approved
0.7619	Intermediate Similarity	NPD1549	Phase 2
0.7603	Intermediate Similarity	NPD1551	Phase 2
0.7603	Intermediate Similarity	NPD5406	Approved
0.7603	Intermediate Similarity	NPD5405	Approved
0.7603	Intermediate Similarity	NPD5404	Approved
0.7603	Intermediate Similarity	NPD5408	Approved
0.76	Intermediate Similarity	NPD6799	Approved
0.7591	Intermediate Similarity	NPD1201	Approved
0.758	Intermediate Similarity	NPD7075	Discontinued
0.7571	Intermediate Similarity	NPD2798	Approved
0.7571	Intermediate Similarity	NPD1019	Discontinued
0.7564	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7551	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7551	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7534	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7534	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7532	Intermediate Similarity	NPD4380	Phase 2
0.7519	Intermediate Similarity	NPD9281	Approved
0.7517	Intermediate Similarity	NPD3750	Approved
0.7517	Intermediate Similarity	NPD4628	Phase 3
0.7517	Intermediate Similarity	NPD1607	Approved
0.7516	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD1164	Approved
0.75	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7483	Intermediate Similarity	NPD2796	Approved
0.7483	Intermediate Similarity	NPD3764	Approved
0.7483	Intermediate Similarity	NPD2313	Discontinued
0.7481	Intermediate Similarity	NPD2181	Clinical (unspecified phase)
0.748	Intermediate Similarity	NPD9261	Approved
0.7462	Intermediate Similarity	NPD2182	Approved
0.7452	Intermediate Similarity	NPD5402	Approved
0.7451	Intermediate Similarity	NPD5403	Approved
0.744	Intermediate Similarity	NPD8150	Discontinued
0.7436	Intermediate Similarity	NPD1934	Approved
0.7436	Intermediate Similarity	NPD6801	Discontinued
0.7434	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7432	Intermediate Similarity	NPD2344	Approved
0.7431	Intermediate Similarity	NPD520	Approved
0.7419	Intermediate Similarity	NPD6599	Discontinued
0.7405	Intermediate Similarity	NPD3882	Suspended
0.7391	Intermediate Similarity	NPD6232	Discontinued
0.7379	Intermediate Similarity	NPD943	Approved
0.7376	Intermediate Similarity	NPD3267	Approved
0.7376	Intermediate Similarity	NPD2797	Approved
0.7376	Intermediate Similarity	NPD3266	Approved
0.7362	Intermediate Similarity	NPD7473	Discontinued
0.7358	Intermediate Similarity	NPD3749	Approved
0.7358	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7342	Intermediate Similarity	NPD3817	Phase 2
0.7338	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7329	Intermediate Similarity	NPD6959	Discontinued
0.732	Intermediate Similarity	NPD5401	Approved
0.732	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7319	Intermediate Similarity	NPD4626	Approved
0.7297	Intermediate Similarity	NPD4308	Phase 3
0.7297	Intermediate Similarity	NPD7033	Discontinued
0.7296	Intermediate Similarity	NPD7768	Phase 2
0.7278	Intermediate Similarity	NPD2801	Approved
0.7273	Intermediate Similarity	NPD6273	Approved
0.7273	Intermediate Similarity	NPD5844	Phase 1
0.7267	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7266	Intermediate Similarity	NPD3496	Discontinued
0.7255	Intermediate Similarity	NPD1511	Approved
0.7255	Intermediate Similarity	NPD7390	Discontinued
0.7252	Intermediate Similarity	NPD9265	Clinical (unspecified phase)
0.7246	Intermediate Similarity	NPD5691	Approved
0.7246	Intermediate Similarity	NPD4196	Clinical (unspecified phase)
0.7241	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7237	Intermediate Similarity	NPD2309	Approved
0.7212	Intermediate Similarity	NPD3818	Discontinued
0.7211	Intermediate Similarity	NPD1933	Approved
0.7208	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7203	Intermediate Similarity	NPD5647	Approved
0.72	Intermediate Similarity	NPD1471	Phase 3
0.7195	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7195	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7195	Intermediate Similarity	NPD6166	Phase 2
0.7194	Intermediate Similarity	NPD1778	Approved
0.7188	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7181	Intermediate Similarity	NPD3748	Approved
0.7178	Intermediate Similarity	NPD5710	Approved
0.7178	Intermediate Similarity	NPD5711	Approved
0.7171	Intermediate Similarity	NPD8166	Discontinued
0.7171	Intermediate Similarity	NPD7003	Approved
0.7171	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7169	Intermediate Similarity	NPD7054	Approved
0.7163	Intermediate Similarity	NPD1608	Approved
0.7161	Intermediate Similarity	NPD1512	Approved
0.716	Intermediate Similarity	NPD8312	Approved
0.716	Intermediate Similarity	NPD8313	Approved
0.7154	Intermediate Similarity	NPD164	Approved
0.7153	Intermediate Similarity	NPD9494	Approved
0.7134	Intermediate Similarity	NPD7458	Discontinued
0.7126	Intermediate Similarity	NPD7074	Phase 3
0.7126	Intermediate Similarity	NPD7472	Approved
0.7124	Intermediate Similarity	NPD6190	Approved
0.7107	Intermediate Similarity	NPD6844	Discontinued
0.7101	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7086	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7083	Intermediate Similarity	NPD6797	Phase 2
0.7078	Intermediate Similarity	NPD7236	Approved
0.7075	Intermediate Similarity	NPD6663	Approved
0.7073	Intermediate Similarity	NPD6808	Phase 2
0.7063	Intermediate Similarity	NPD3225	Approved
0.7063	Intermediate Similarity	NPD1283	Approved
0.7055	Intermediate Similarity	NPD5952	Clinical (unspecified phase)
0.7047	Intermediate Similarity	NPD6653	Approved
0.7044	Intermediate Similarity	NPD5889	Approved
0.7044	Intermediate Similarity	NPD5890	Approved
0.7042	Intermediate Similarity	NPD9269	Phase 2
0.7042	Intermediate Similarity	NPD3972	Approved
0.7041	Intermediate Similarity	NPD6559	Discontinued
0.7041	Intermediate Similarity	NPD7251	Discontinued
0.7034	Intermediate Similarity	NPD5736	Approved
0.7027	Intermediate Similarity	NPD4307	Phase 2
0.7027	Intermediate Similarity	NPD4060	Phase 1
0.7025	Intermediate Similarity	NPD3455	Phase 2
0.7025	Intermediate Similarity	NPD2649	Approved
0.7025	Intermediate Similarity	NPD2651	Approved
0.702	Intermediate Similarity	NPD6099	Approved
0.702	Intermediate Similarity	NPD6100	Approved
0.7007	Intermediate Similarity	NPD1699	Clinical (unspecified phase)
0.7006	Intermediate Similarity	NPD920	Approved
0.7	Intermediate Similarity	NPD7808	Phase 3
0.7	Intermediate Similarity	NPD9268	Approved
0.6993	Remote Similarity	NPD1243	Approved
0.6993	Remote Similarity	NPD2800	Approved
0.6982	Remote Similarity	NPD5953	Discontinued
0.698	Remote Similarity	NPD6355	Discontinued
0.6974	Remote Similarity	NPD6004	Phase 3
0.6974	Remote Similarity	NPD6006	Clinical (unspecified phase)
0.6974	Remote Similarity	NPD6002	Phase 3
0.6974	Remote Similarity	NPD6003	Clinical (unspecified phase)
0.6974	Remote Similarity	NPD6005	Phase 3
0.6968	Remote Similarity	NPD3300	Phase 2
0.6968	Remote Similarity	NPD643	Clinical (unspecified phase)
0.6964	Remote Similarity	NPD7804	Clinical (unspecified phase)
0.6954	Remote Similarity	NPD3299	Clinical (unspecified phase)
0.6954	Remote Similarity	NPD8397	Clinical (unspecified phase)
0.6951	Remote Similarity	NPD5494	Approved
0.695	Remote Similarity	NPD17	Approved
0.6947	Remote Similarity	NPD6647	Phase 2
0.6944	Remote Similarity	NPD1876	Approved
0.6939	Remote Similarity	NPD7008	Discontinued
0.6934	Remote Similarity	NPD1241	Discontinued
0.6933	Remote Similarity	NPD6651	Approved
0.6932	Remote Similarity	NPD6212	Phase 3
0.6932	Remote Similarity	NPD6214	Clinical (unspecified phase)
0.6932	Remote Similarity	NPD6213	Phase 3
0.6913	Remote Similarity	NPD2979	Phase 3
0.6912	Remote Similarity	NPD1609	Clinical (unspecified phase)
0.6908	Remote Similarity	NPD2438	Suspended
0.6908	Remote Similarity	NPD4477	Approved
0.6908	Remote Similarity	NPD4476	Approved
0.6905	Remote Similarity	NPD7177	Discontinued
0.6905	Remote Similarity	NPD3751	Discontinued
0.6893	Remote Similarity	NPD6534	Approved
0.6893	Remote Similarity	NPD6535	Approved
0.6892	Remote Similarity	NPD6798	Discontinued
0.689	Remote Similarity	NPD919	Approved
0.6884	Remote Similarity	NPD690	Clinical (unspecified phase)
0.6882	Remote Similarity	NPD7993	Clinical (unspecified phase)
0.6879	Remote Similarity	NPD4661	Approved
0.6879	Remote Similarity	NPD642	Clinical (unspecified phase)
0.6879	Remote Similarity	NPD4662	Approved
0.6875	Remote Similarity	NPD6585	Discontinued
0.6872	Remote Similarity	NPD4668	Phase 2

Structure

NPC474097 OpenBabel07101718222D 23 24 0 0 1 0 0 0 0 0999 V2000 -0.9749 1.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7317 -0.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9478 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9499 -4.0489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9499 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0817 -3.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1656 -1.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7317 -3.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9749 -4.2714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9478 -1.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7818 -3.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9749 0.2225 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2157 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1656 -2.5245 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0000 -4.0489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0817 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2157 -1.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7818 -0.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1405 -2.7470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4339 -4.9499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0817 -0.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5637 -0.0000 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 2 5 1 0 0 0 0 2 7 2 0 0 0 0 3 6 2 0 0 0 0 3 10 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 12 1 1 6 0 0 0 12 23 1 0 0 0 0 13 17 2 0 0 0 0 14 19 1 0 0 0 0 15 20 2 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	6478916
ChEMBL	CHEMBL461398
ZINC

Physicochemical Properties

Molecular Weight:	316.13
ALogP:	0.0499
MLogP:	2.89
XLogP:	2.484
# Rotatable Bonds:	3
Polar Surface Area:	83.83
# H-Bond Aceptor:	4
# H-Bond Donor:	2
# Rings:	2
# Heavy Atoms:	23

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