NPASS Natural Product

Natural Product: NPC192189

Natural Product ID:	NPC192189
Common Name:	Preussochromone C
IUPAC Name:
Synonyms:	Preussochromone C
Molecular Formula:	C14H12O7
Standard InCHIKey:	PHWNDHXZDCXMCU-AWEZNQCLSA-N
Standard InCHI:	InChI=1S/C14H12O7/c1-19-8-3-6(15)10-7(16)4-9(20-2)14(18)5-21-13(17)11(8)12(10)14/h3-4,15,18H,5H2,1-2H3/t14-/m0/s1
Canonical SMILES:	COC1=CC(=O)c2c3[C@]1(O)COC(=O)c3c(cc2O)OC
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO11888	Eriostemon buxifolius	Species	Rutaceae	Eukaryota	UNPD*
NPO8717	Bulbophyllum odoratissimum	Species	Orchidaceae	Eukaryota	UNPD*
NPO11114	Phycomyces blakesleeanus	Species	Phycomycetaceae	Eukaryota	UNPD*

Biological Activity

Activity Type	# Activity
IC50	4

Activity Type	# Activity
Cell Line	4

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT81	Cell Line	A549	Homo sapiens	IC50	=	5750	nM	22324636
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	41170	nM	22324636
NPT165	Cell Line	HeLa	Homo sapiens	IC50	=	29960	nM	22324636
NPT393	Cell Line	HCT-116	Homo sapiens	IC50	=	15100	nM	22324636

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 NPC192189 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	288
0.1-0.2	1207
0.2-0.3	2490
0.3-0.4	5287
0.4-0.5	7225
0.5-0.6	3334
0.6-0.7	3970
0.7-0.8	4636
0.8-0.85	2129
0.85-0.9	309
0.9-0.95	13
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9521	High Similarity	NPC260946
0.932	High Similarity	NPC473692
0.9247	High Similarity	NPC322112
0.92	High Similarity	NPC237440
0.92	High Similarity	NPC270160
0.9139	High Similarity	NPC179178
0.9103	High Similarity	NPC117985
0.9097	High Similarity	NPC470339
0.9091	High Similarity	NPC472050
0.9073	High Similarity	NPC4423
0.9073	High Similarity	NPC77325
0.9073	High Similarity	NPC198927
0.9038	High Similarity	NPC472055
0.902	High Similarity	NPC167903
0.8986	High Similarity	NPC82913
0.8961	High Similarity	NPC281477
0.8954	High Similarity	NPC70016
0.8954	High Similarity	NPC215921
0.8917	High Similarity	NPC243701
0.891	High Similarity	NPC246466
0.8903	High Similarity	NPC16082
0.8903	High Similarity	NPC199926
0.8903	High Similarity	NPC82592
0.8889	High Similarity	NPC472620
0.8882	High Similarity	NPC153417
0.8868	High Similarity	NPC249181
0.8846	High Similarity	NPC227062
0.8846	High Similarity	NPC150227
0.8839	High Similarity	NPC472799
0.8812	High Similarity	NPC191930
0.88	High Similarity	NPC469542
0.88	High Similarity	NPC472006
0.8792	High Similarity	NPC90411
0.8792	High Similarity	NPC472603
0.879	High Similarity	NPC190020
0.879	High Similarity	NPC84935
0.879	High Similarity	NPC263483
0.879	High Similarity	NPC77679
0.8784	High Similarity	NPC275356
0.8784	High Similarity	NPC88269
0.8782	High Similarity	NPC79998
0.8782	High Similarity	NPC16286
0.8782	High Similarity	NPC38898
0.8782	High Similarity	NPC471456
0.878	High Similarity	NPC294149
0.8776	High Similarity	NPC135837
0.8774	High Similarity	NPC470338
0.8774	High Similarity	NPC470340
0.8774	High Similarity	NPC470337
0.8774	High Similarity	NPC51824
0.8774	High Similarity	NPC268992
0.8774	High Similarity	NPC113608
0.8774	High Similarity	NPC256141
0.8774	High Similarity	NPC115249
0.8774	High Similarity	NPC271681
0.8766	High Similarity	NPC96501
0.8766	High Similarity	NPC202595
0.8766	High Similarity	NPC180351
0.8766	High Similarity	NPC150928
0.8766	High Similarity	NPC470107
0.8766	High Similarity	NPC119929
0.8765	High Similarity	NPC472619
0.8758	High Similarity	NPC20237
0.875	High Similarity	NPC474350
0.875	High Similarity	NPC472033
0.875	High Similarity	NPC473023
0.875	High Similarity	NPC107625
0.8742	High Similarity	NPC61010
0.8726	High Similarity	NPC197751
0.8726	High Similarity	NPC164427
0.8725	High Similarity	NPC472600
0.8725	High Similarity	NPC165172
0.8725	High Similarity	NPC472601
0.872	High Similarity	NPC472054
0.8718	High Similarity	NPC291510
0.8718	High Similarity	NPC116850
0.8718	High Similarity	NPC144801
0.8718	High Similarity	NPC197188
0.8718	High Similarity	NPC155686
0.8718	High Similarity	NPC238672
0.8718	High Similarity	NPC43872
0.8718	High Similarity	NPC478231
0.8718	High Similarity	NPC137301
0.871	High Similarity	NPC132990
0.871	High Similarity	NPC200773
0.871	High Similarity	NPC46882
0.871	High Similarity	NPC240768
0.871	High Similarity	NPC204350
0.8707	High Similarity	NPC50455
0.8704	High Similarity	NPC473094
0.8704	High Similarity	NPC472622
0.8704	High Similarity	NPC283041
0.8701	High Similarity	NPC134293
0.8693	High Similarity	NPC53362
0.8693	High Similarity	NPC85773
0.8693	High Similarity	NPC166583
0.8693	High Similarity	NPC472036
0.8688	High Similarity	NPC472402
0.8688	High Similarity	NPC215612
0.8684	High Similarity	NPC316535
0.8684	High Similarity	NPC312789
0.8684	High Similarity	NPC472034
0.8679	High Similarity	NPC14353
0.8679	High Similarity	NPC56085
0.8679	High Similarity	NPC470810
0.8679	High Similarity	NPC475886
0.8679	High Similarity	NPC228785
0.8679	High Similarity	NPC36217
0.8679	High Similarity	NPC474287
0.8675	High Similarity	NPC51106
0.8671	High Similarity	NPC179732
0.8671	High Similarity	NPC136674
0.8671	High Similarity	NPC165977
0.8671	High Similarity	NPC217677
0.8671	High Similarity	NPC473395
0.8667	High Similarity	NPC67650
0.8667	High Similarity	NPC289147
0.8667	High Similarity	NPC472605
0.8667	High Similarity	NPC1704
0.8667	High Similarity	NPC472604
0.8662	High Similarity	NPC68727
0.8662	High Similarity	NPC175192
0.8662	High Similarity	NPC234485
0.8662	High Similarity	NPC472048
0.8662	High Similarity	NPC20541
0.8662	High Similarity	NPC317585
0.8659	High Similarity	NPC473113
0.8658	High Similarity	NPC92655
0.8658	High Similarity	NPC247409
0.8654	High Similarity	NPC295646
0.8654	High Similarity	NPC217447
0.8654	High Similarity	NPC180944
0.8654	High Similarity	NPC175978
0.8654	High Similarity	NPC184284
0.8654	High Similarity	NPC76041
0.8654	High Similarity	NPC210597
0.865	High Similarity	NPC473095
0.865	High Similarity	NPC191653
0.865	High Similarity	NPC473096
0.8645	High Similarity	NPC151473
0.8645	High Similarity	NPC469670
0.8645	High Similarity	NPC469619
0.8645	High Similarity	NPC116822
0.8645	High Similarity	NPC472891
0.8642	High Similarity	NPC170245
0.8642	High Similarity	NPC472452
0.8642	High Similarity	NPC472621
0.8639	High Similarity	NPC182496
0.8639	High Similarity	NPC180905
0.8636	High Similarity	NPC471642
0.8636	High Similarity	NPC240253
0.8636	High Similarity	NPC471641
0.8636	High Similarity	NPC240622
0.8634	High Similarity	NPC186686
0.8634	High Similarity	NPC152659
0.8634	High Similarity	NPC7483
0.8634	High Similarity	NPC248638
0.8634	High Similarity	NPC236521
0.8627	High Similarity	NPC267509
0.8627	High Similarity	NPC138978
0.8625	High Similarity	NPC474186
0.8625	High Similarity	NPC475883
0.8625	High Similarity	NPC40491
0.8625	High Similarity	NPC474351
0.8625	High Similarity	NPC278052
0.8625	High Similarity	NPC474187
0.8623	High Similarity	NPC113446
0.8618	High Similarity	NPC280404
0.8618	High Similarity	NPC86373
0.8618	High Similarity	NPC210425
0.8618	High Similarity	NPC475201
0.8618	High Similarity	NPC277426
0.8616	High Similarity	NPC85121
0.8616	High Similarity	NPC100123
0.8616	High Similarity	NPC476242
0.8616	High Similarity	NPC45846
0.8616	High Similarity	NPC210459
0.8609	High Similarity	NPC469579
0.8608	High Similarity	NPC142339
0.8608	High Similarity	NPC24640
0.86	High Similarity	NPC64664
0.8599	High Similarity	NPC209760
0.8599	High Similarity	NPC74924
0.8599	High Similarity	NPC100134
0.8599	High Similarity	NPC127172
0.8591	High Similarity	NPC221104
0.859	High Similarity	NPC202157
0.859	High Similarity	NPC228662
0.8589	High Similarity	NPC6588
0.8589	High Similarity	NPC117854
0.8589	High Similarity	NPC477154
0.8581	High Similarity	NPC235115
0.8581	High Similarity	NPC277032
0.858	High Similarity	NPC239752
0.858	High Similarity	NPC471788
0.858	High Similarity	NPC472450
0.858	High Similarity	NPC326520
0.858	High Similarity	NPC275780
0.858	High Similarity	NPC293319
0.8571	High Similarity	NPC25152

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC192189 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	298
0.1-0.2	905
0.2-0.3	1861
0.3-0.4	2555
0.4-0.5	1895
0.5-0.6	1063
0.6-0.7	396
0.7-0.8	155
0.8-0.85	29
0.85-0.9	4
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8658	High Similarity	NPD970	Clinical (unspecified phase)
0.8562	High Similarity	NPD2533	Approved
0.8562	High Similarity	NPD2532	Approved
0.8562	High Similarity	NPD2534	Approved
0.8481	Intermediate Similarity	NPD7819	Suspended
0.8481	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.8457	Intermediate Similarity	NPD6232	Discontinued
0.8418	Intermediate Similarity	NPD1934	Approved
0.8415	Intermediate Similarity	NPD7473	Discontinued
0.8323	Intermediate Similarity	NPD7075	Discontinued
0.8291	Intermediate Similarity	NPD4380	Phase 2
0.825	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.825	Intermediate Similarity	NPD1465	Phase 2
0.8239	Intermediate Similarity	NPD7411	Suspended
0.8171	Intermediate Similarity	NPD6959	Discontinued
0.8148	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8141	Intermediate Similarity	NPD1511	Approved
0.8137	Intermediate Similarity	NPD2801	Approved
0.8117	Intermediate Similarity	NPD2800	Approved
0.8105	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.8105	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.8092	Intermediate Similarity	NPD1510	Phase 2
0.8089	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.8086	Intermediate Similarity	NPD3817	Phase 2
0.8086	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.8075	Intermediate Similarity	NPD6801	Discontinued
0.8052	Intermediate Similarity	NPD1549	Phase 2
0.8038	Intermediate Similarity	NPD1512	Approved
0.8024	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.8013	Intermediate Similarity	NPD230	Phase 1
0.8012	Intermediate Similarity	NPD5710	Approved
0.8012	Intermediate Similarity	NPD5711	Approved
0.8	Intermediate Similarity	NPD3226	Approved
0.7988	Intermediate Similarity	NPD3749	Approved
0.7988	Intermediate Similarity	NPD5844	Phase 1
0.7949	Intermediate Similarity	NPD3750	Approved
0.7947	Intermediate Similarity	NPD1240	Approved
0.7927	Intermediate Similarity	NPD3882	Suspended
0.7917	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7917	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7917	Intermediate Similarity	NPD6166	Phase 2
0.7911	Intermediate Similarity	NPD6799	Approved
0.7892	Intermediate Similarity	NPD5494	Approved
0.7879	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7875	Intermediate Similarity	NPD920	Approved
0.7857	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7853	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7843	Intermediate Similarity	NPD1607	Approved
0.784	Intermediate Similarity	NPD6599	Discontinued
0.7836	Intermediate Similarity	NPD7074	Phase 3
0.7824	Intermediate Similarity	NPD3818	Discontinued
0.7806	Intermediate Similarity	NPD2935	Discontinued
0.7803	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7778	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7778	Intermediate Similarity	NPD7054	Approved
0.7771	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7756	Intermediate Similarity	NPD2346	Discontinued
0.775	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7746	Intermediate Similarity	NPD6559	Discontinued
0.7738	Intermediate Similarity	NPD1247	Approved
0.7733	Intermediate Similarity	NPD7472	Approved
0.7727	Intermediate Similarity	NPD6651	Approved
0.7725	Intermediate Similarity	NPD919	Approved
0.7722	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7722	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7711	Intermediate Similarity	NPD7768	Phase 2
0.7688	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7688	Intermediate Similarity	NPD6797	Phase 2
0.7658	Intermediate Similarity	NPD1243	Approved
0.7651	Intermediate Similarity	NPD5402	Approved
0.7644	Intermediate Similarity	NPD7251	Discontinued
0.764	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.764	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7628	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7628	Intermediate Similarity	NPD3748	Approved
0.7627	Intermediate Similarity	NPD8150	Discontinued
0.7619	Intermediate Similarity	NPD6234	Discontinued
0.7616	Intermediate Similarity	NPD3751	Discontinued
0.76	Intermediate Similarity	NPD7808	Phase 3
0.7597	Intermediate Similarity	NPD943	Approved
0.758	Intermediate Similarity	NPD1551	Phase 2
0.758	Intermediate Similarity	NPD2796	Approved
0.7548	Intermediate Similarity	NPD447	Suspended
0.753	Intermediate Similarity	NPD37	Approved
0.7516	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7513	Intermediate Similarity	NPD8151	Discontinued
0.75	Intermediate Similarity	NPD4966	Approved
0.75	Intermediate Similarity	NPD4965	Approved
0.75	Intermediate Similarity	NPD4967	Phase 2
0.7471	Intermediate Similarity	NPD7286	Phase 2
0.7469	Intermediate Similarity	NPD7390	Discontinued
0.7468	Intermediate Similarity	NPD6100	Approved
0.7468	Intermediate Similarity	NPD6099	Approved
0.7459	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7458	Intermediate Similarity	NPD8312	Approved
0.7458	Intermediate Similarity	NPD8313	Approved
0.7439	Intermediate Similarity	NPD5403	Approved
0.7433	Intermediate Similarity	NPD7435	Discontinued
0.743	Intermediate Similarity	NPD8434	Phase 2
0.7423	Intermediate Similarity	NPD5401	Approved
0.7414	Intermediate Similarity	NPD7228	Approved
0.7405	Intermediate Similarity	NPD2799	Discontinued
0.7399	Intermediate Similarity	NPD2403	Approved
0.7391	Intermediate Similarity	NPD4628	Phase 3
0.7386	Intermediate Similarity	NPD5953	Discontinued
0.7384	Intermediate Similarity	NPD3787	Discontinued
0.7374	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7366	Intermediate Similarity	NPD6777	Approved
0.7366	Intermediate Similarity	NPD6780	Approved
0.7366	Intermediate Similarity	NPD6776	Approved
0.7366	Intermediate Similarity	NPD6778	Approved
0.7366	Intermediate Similarity	NPD6781	Approved
0.7366	Intermediate Similarity	NPD6782	Approved
0.7366	Intermediate Similarity	NPD6779	Approved
0.7355	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7355	Intermediate Similarity	NPD2313	Discontinued
0.7333	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7326	Intermediate Similarity	NPD7199	Phase 2
0.7285	Intermediate Similarity	NPD9269	Phase 2
0.7283	Intermediate Similarity	NPD7229	Phase 3
0.7273	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7261	Intermediate Similarity	NPD1613	Approved
0.7261	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7244	Intermediate Similarity	NPD3764	Approved
0.7241	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7226	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7209	Intermediate Similarity	NPD5537	Clinical (unspecified phase)
0.7202	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7202	Intermediate Similarity	NPD7874	Approved
0.7181	Intermediate Similarity	NPD9545	Approved
0.7171	Intermediate Similarity	NPD9717	Approved
0.7165	Intermediate Similarity	NPD7783	Phase 2
0.7165	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7161	Intermediate Similarity	NPD9494	Approved
0.7158	Intermediate Similarity	NPD7697	Approved
0.7158	Intermediate Similarity	NPD7698	Approved
0.7158	Intermediate Similarity	NPD7696	Phase 3
0.7152	Intermediate Similarity	NPD4060	Phase 1
0.7152	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD5406	Approved
0.7143	Intermediate Similarity	NPD3926	Phase 2
0.7143	Intermediate Similarity	NPD5408	Approved
0.7143	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD1470	Approved
0.7143	Intermediate Similarity	NPD7458	Discontinued
0.7143	Intermediate Similarity	NPD5405	Approved
0.7143	Intermediate Similarity	NPD1203	Approved
0.7143	Intermediate Similarity	NPD5404	Approved
0.7135	Intermediate Similarity	NPD5353	Approved
0.7134	Intermediate Similarity	NPD3268	Approved
0.7134	Intermediate Similarity	NPD1699	Clinical (unspecified phase)
0.7134	Intermediate Similarity	NPD6190	Approved
0.7133	Intermediate Similarity	NPD9268	Approved
0.712	Intermediate Similarity	NPD7871	Phase 2
0.712	Intermediate Similarity	NPD7870	Phase 2
0.7111	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7108	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7107	Intermediate Similarity	NPD5124	Phase 1
0.7107	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7105	Intermediate Similarity	NPD422	Phase 1
0.7105	Intermediate Similarity	NPD6823	Phase 2
0.7105	Intermediate Similarity	NPD1201	Approved
0.7099	Intermediate Similarity	NPD2344	Approved
0.7098	Intermediate Similarity	NPD7701	Phase 2
0.7097	Intermediate Similarity	NPD6534	Approved
0.7097	Intermediate Similarity	NPD6535	Approved
0.7083	Intermediate Similarity	NPD1653	Approved
0.7078	Intermediate Similarity	NPD1283	Approved
0.707	Intermediate Similarity	NPD4625	Phase 3
0.7065	Intermediate Similarity	NPD4287	Approved
0.7059	Intermediate Similarity	NPD1608	Approved
0.7059	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7056	Intermediate Similarity	NPD7685	Pre-registration
0.7056	Intermediate Similarity	NPD7240	Approved
0.7047	Intermediate Similarity	NPD9493	Approved
0.7045	Intermediate Similarity	NPD5242	Approved
0.7035	Intermediate Similarity	NPD4288	Approved
0.7031	Intermediate Similarity	NPD8320	Phase 1
0.7031	Intermediate Similarity	NPD8319	Approved
0.7025	Intermediate Similarity	NPD411	Approved
0.7025	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7025	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7021	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7013	Intermediate Similarity	NPD4749	Approved
0.7012	Intermediate Similarity	NPD1652	Phase 2
0.7006	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD1933	Approved
0.6994	Remote Similarity	NPD1471	Phase 3
0.6993	Remote Similarity	NPD1610	Phase 2
0.699	Remote Similarity	NPD7801	Approved
0.6984	Remote Similarity	NPD7699	Phase 2
0.6984	Remote Similarity	NPD7700	Phase 2
0.6975	Remote Similarity	NPD7033	Discontinued
0.6974	Remote Similarity	NPD4626	Approved
0.697	Remote Similarity	NPD7003	Approved
0.6962	Remote Similarity	NPD3027	Phase 3
0.6951	Remote Similarity	NPD2424	Discontinued
0.6947	Remote Similarity	NPD8285	Discontinued
0.6933	Remote Similarity	NPD405	Clinical (unspecified phase)

Structure

CID192189 OpenBabel06191715572D 21 23 0 0 1 0 0 0 0 0999 V2000 2.9940 -2.2380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8383 2.4149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3230 0.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6450 2.8970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0177 0.9677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3188 0.9807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4754 2.4243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4968 -0.4578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8189 2.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4824 1.4636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6567 0.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6563 0.9809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8256 -0.4759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8133 1.4532 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1485 1.4654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3051 2.9090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8253 -1.4360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0243 1.9226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5069 -1.4145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0096 2.8930 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 19 1 0 0 0 0 2 20 1 0 0 0 0 3 6 2 0 0 0 0 3 8 1 0 0 0 0 4 7 1 0 0 0 0 4 9 2 0 0 0 0 5 14 1 0 0 0 0 5 21 1 0 0 0 0 6 10 1 0 0 0 0 6 15 1 0 0 0 0 7 10 1 0 0 0 0 7 16 2 0 0 0 0 8 11 2 0 0 0 0 8 19 1 0 0 0 0 9 14 1 0 0 0 0 9 20 1 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 17 2 0 0 0 0 13 21 1 0 0 0 0 14 18 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	57333290
ChEMBL	CHEMBL2012304
ZINC

Physicochemical Properties

Molecular Weight:	292.06
ALogP:	-1.7381
MLogP:	2.23
XLogP:	-0.466
# Rotatable Bonds:	6
Polar Surface Area:	102.29
# H-Bond Aceptor:	5
# H-Bond Donor:	2
# Rings:	3
# Heavy Atoms:	21

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