NPASS Natural Product

Natural Product: NPC236327

Natural Product ID:	NPC236327
Common Name:	2-(6-Hydroxy-1,3-Benzodioxol-5-Yl)-6-Methoxy-1-Benzofuran-3-Carbaldehyde
IUPAC Name:	2-(6-hydroxy-1,3-benzodioxol-5-yl)-6-methoxy-1-benzofuran-3-carbaldehyde
Synonyms:
Molecular Formula:	C17H12O6
Standard InCHIKey:	LCDQUVGVHYDBBS-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C17H12O6/c1-20-9-2-3-10-12(7-18)17(23-14(10)4-9)11-5-15-16(6-13(11)19)22-8-21-15/h2-7,19H,8H2,1H3
Canonical SMILES:	O=Cc1c(oc2c1ccc(c2)OC)c1cc2OCOc2cc1O
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
NPO11841	Psorothamnus arborescens	Species	Fabaceae	Eukaryota	Root			PMID[16441066]

Biological Activity

Activity Type	# Activity
IC50	4

Activity Type	# Activity
Cell Line	2
Organism	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT633	Organism	Leishmania donovani	Leishmania donovani	IC50	>	250000	nM	23848163
NPT189	Cell Line	Vero	Chlorocebus aethiops	IC50	>	250000	nM	24953953
NPT471	Organism	Trypanosoma brucei brucei	Trypanosoma brucei brucei	IC50	>	250000	nM	16124770
NPT306	Cell Line	PC-3	Homo sapiens	IC50	>	250000	nM	12398531

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 NPC236327 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	339
0.1-0.2	1408
0.2-0.3	2790
0.3-0.4	6930
0.4-0.5	6192
0.5-0.6	2779
0.6-0.7	3986
0.7-0.8	4688
0.8-0.85	1533
0.85-0.9	223
0.9-0.95	18
0.95-1	3

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC290304
0.9515	High Similarity	NPC475964
0.9506	High Similarity	NPC110257
0.9398	High Similarity	NPC157522
0.9394	High Similarity	NPC211309
0.9212	High Similarity	NPC187923
0.9212	High Similarity	NPC291110
0.9172	High Similarity	NPC66804
0.9167	High Similarity	NPC292794
0.9146	High Similarity	NPC188486
0.9136	High Similarity	NPC45131
0.9112	High Similarity	NPC72455
0.9091	High Similarity	NPC469575
0.9091	High Similarity	NPC312056
0.9091	High Similarity	NPC84515
0.9048	High Similarity	NPC41853
0.9024	High Similarity	NPC196879
0.9024	High Similarity	NPC62518
0.9024	High Similarity	NPC16935
0.9024	High Similarity	NPC215375
0.9012	High Similarity	NPC183843
0.8988	High Similarity	NPC247973
0.8988	High Similarity	NPC167479
0.8963	High Similarity	NPC474990
0.8963	High Similarity	NPC167595
0.8951	High Similarity	NPC67654
0.8922	High Similarity	NPC1706
0.8922	High Similarity	NPC59295
0.8922	High Similarity	NPC1755
0.8922	High Similarity	NPC133065
0.8922	High Similarity	NPC470178
0.8922	High Similarity	NPC263092
0.8922	High Similarity	NPC39305
0.8916	High Similarity	NPC295009
0.8916	High Similarity	NPC162668
0.8916	High Similarity	NPC260640
0.8889	High Similarity	NPC156244
0.8889	High Similarity	NPC62640
0.8882	High Similarity	NPC131866
0.8876	High Similarity	NPC86477
0.8869	High Similarity	NPC45449
0.8869	High Similarity	NPC29411
0.8869	High Similarity	NPC39306
0.8869	High Similarity	NPC36320
0.8862	High Similarity	NPC238995
0.8855	High Similarity	NPC285973
0.8855	High Similarity	NPC225624
0.883	High Similarity	NPC223375
0.883	High Similarity	NPC475825
0.883	High Similarity	NPC174700
0.8817	High Similarity	NPC277480
0.8788	High Similarity	NPC160015
0.8788	High Similarity	NPC247677
0.878	High Similarity	NPC244371
0.8779	High Similarity	NPC473834
0.8779	High Similarity	NPC261471
0.8779	High Similarity	NPC233956
0.8779	High Similarity	NPC310794
0.8772	High Similarity	NPC476641
0.8765	High Similarity	NPC50394
0.8765	High Similarity	NPC320789
0.8765	High Similarity	NPC42892
0.8757	High Similarity	NPC37183
0.875	High Similarity	NPC272722
0.875	High Similarity	NPC478199
0.8743	High Similarity	NPC269906
0.8743	High Similarity	NPC97523
0.8735	High Similarity	NPC258644
0.8735	High Similarity	NPC260902
0.8735	High Similarity	NPC181960
0.8735	High Similarity	NPC296957
0.8728	High Similarity	NPC287243
0.8727	High Similarity	NPC18954
0.8721	High Similarity	NPC54098
0.8721	High Similarity	NPC260263
0.8721	High Similarity	NPC230619
0.872	High Similarity	NPC125300
0.872	High Similarity	NPC292460
0.872	High Similarity	NPC148497
0.872	High Similarity	NPC35544
0.872	High Similarity	NPC104728
0.872	High Similarity	NPC153008
0.8712	High Similarity	NPC234152
0.8706	High Similarity	NPC113093
0.8698	High Similarity	NPC65846
0.869	High Similarity	NPC94155
0.869	High Similarity	NPC304387
0.8683	High Similarity	NPC472877
0.8683	High Similarity	NPC476349
0.8683	High Similarity	NPC476350
0.8678	High Similarity	NPC24258
0.8678	High Similarity	NPC156635
0.8675	High Similarity	NPC472461
0.8675	High Similarity	NPC261090
0.8671	High Similarity	NPC476640
0.8671	High Similarity	NPC277510
0.8671	High Similarity	NPC65885
0.8671	High Similarity	NPC82217
0.8671	High Similarity	NPC216842
0.8667	High Similarity	NPC478213
0.8667	High Similarity	NPC472915
0.8667	High Similarity	NPC280937
0.8663	High Similarity	NPC212748
0.8663	High Similarity	NPC105511
0.8663	High Similarity	NPC281835
0.8663	High Similarity	NPC218533
0.8663	High Similarity	NPC44558
0.8663	High Similarity	NPC78830
0.8659	High Similarity	NPC149614
0.8659	High Similarity	NPC117579
0.8659	High Similarity	NPC115324
0.8655	High Similarity	NPC470704
0.8655	High Similarity	NPC186392
0.8655	High Similarity	NPC76482
0.8647	High Similarity	NPC38914
0.8642	High Similarity	NPC17816
0.8639	High Similarity	NPC125991
0.8639	High Similarity	NPC76687
0.8631	High Similarity	NPC131557
0.8631	High Similarity	NPC304839
0.8631	High Similarity	NPC220582
0.8623	High Similarity	NPC99597
0.8623	High Similarity	NPC210084
0.8614	High Similarity	NPC31018
0.8614	High Similarity	NPC472909
0.8614	High Similarity	NPC2928
0.8614	High Similarity	NPC37392
0.8614	High Similarity	NPC255807
0.8613	High Similarity	NPC178737
0.8613	High Similarity	NPC48773
0.8613	High Similarity	NPC307286
0.8613	High Similarity	NPC205076
0.8613	High Similarity	NPC307518
0.8611	High Similarity	NPC60848
0.8606	High Similarity	NPC68882
0.8606	High Similarity	NPC207624
0.8605	High Similarity	NPC472381
0.8605	High Similarity	NPC247136
0.8605	High Similarity	NPC471287
0.8605	High Similarity	NPC202470
0.8605	High Similarity	NPC472383
0.8598	High Similarity	NPC306821
0.8598	High Similarity	NPC179183
0.8598	High Similarity	NPC156953
0.8596	High Similarity	NPC53640
0.8588	High Similarity	NPC89131
0.858	High Similarity	NPC99968
0.858	High Similarity	NPC470756
0.858	High Similarity	NPC109238
0.8571	High Similarity	NPC8127
0.8571	High Similarity	NPC49667
0.8571	High Similarity	NPC164384
0.8571	High Similarity	NPC471841
0.8571	High Similarity	NPC195832
0.8571	High Similarity	NPC107244
0.8563	High Similarity	NPC472916
0.8563	High Similarity	NPC13879
0.8563	High Similarity	NPC235165
0.8563	High Similarity	NPC255106
0.8563	High Similarity	NPC37606
0.8555	High Similarity	NPC28042
0.8555	High Similarity	NPC120220
0.8555	High Similarity	NPC474434
0.8555	High Similarity	NPC22195
0.8555	High Similarity	NPC34287
0.8555	High Similarity	NPC21190
0.8555	High Similarity	NPC224462
0.8555	High Similarity	NPC471416
0.8555	High Similarity	NPC183357
0.8555	High Similarity	NPC190351
0.8554	High Similarity	NPC57211
0.8554	High Similarity	NPC206238
0.8554	High Similarity	NPC167091
0.8554	High Similarity	NPC271779
0.8554	High Similarity	NPC88645
0.8554	High Similarity	NPC292214
0.8547	High Similarity	NPC241820
0.8547	High Similarity	NPC73703
0.8547	High Similarity	NPC73929
0.8547	High Similarity	NPC93099
0.8547	High Similarity	NPC47905
0.8547	High Similarity	NPC135345
0.8547	High Similarity	NPC139683
0.8547	High Similarity	NPC471288
0.8545	High Similarity	NPC58668
0.8545	High Similarity	NPC308451
0.8545	High Similarity	NPC193976
0.8545	High Similarity	NPC262623
0.8545	High Similarity	NPC208043
0.8545	High Similarity	NPC288316
0.8545	High Similarity	NPC106372
0.8545	High Similarity	NPC23668
0.8545	High Similarity	NPC170169
0.8545	High Similarity	NPC279061
0.8545	High Similarity	NPC226973
0.8538	High Similarity	NPC300053
0.8538	High Similarity	NPC165720
0.8529	High Similarity	NPC81679
0.8529	High Similarity	NPC18284
0.8529	High Similarity	NPC273021

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC236327 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	344
0.1-0.2	921
0.2-0.3	1769
0.3-0.4	2697
0.4-0.5	1977
0.5-0.6	964
0.6-0.7	343
0.7-0.8	123
0.8-0.85	22
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8655	High Similarity	NPD3818	Discontinued
0.8471	Intermediate Similarity	NPD1247	Approved
0.8457	Intermediate Similarity	NPD6559	Discontinued
0.8452	Intermediate Similarity	NPD3882	Suspended
0.8443	Intermediate Similarity	NPD2801	Approved
0.8383	Intermediate Similarity	NPD1934	Approved
0.8372	Intermediate Similarity	NPD3926	Phase 2
0.8304	Intermediate Similarity	NPD5494	Approved
0.8246	Intermediate Similarity	NPD919	Approved
0.8239	Intermediate Similarity	NPD7074	Phase 3
0.8202	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.8182	Intermediate Similarity	NPD7054	Approved
0.8136	Intermediate Similarity	NPD7472	Approved
0.8118	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.8103	Intermediate Similarity	NPD6232	Discontinued
0.8086	Intermediate Similarity	NPD2344	Approved
0.8081	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.8068	Intermediate Similarity	NPD7473	Discontinued
0.8012	Intermediate Similarity	NPD1511	Approved
0.8011	Intermediate Similarity	NPD6166	Phase 2
0.8011	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.8011	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.8	Intermediate Similarity	NPD7808	Phase 3
0.7989	Intermediate Similarity	NPD6797	Phase 2
0.7978	Intermediate Similarity	NPD5844	Phase 1
0.7977	Intermediate Similarity	NPD3749	Approved
0.7976	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7976	Intermediate Similarity	NPD920	Approved
0.7965	Intermediate Similarity	NPD3817	Phase 2
0.7944	Intermediate Similarity	NPD7251	Discontinued
0.7919	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7917	Intermediate Similarity	NPD1512	Approved
0.7892	Intermediate Similarity	NPD2309	Approved
0.7857	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7841	Intermediate Similarity	NPD7199	Phase 2
0.7818	Intermediate Similarity	NPD1549	Phase 2
0.7798	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7758	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7758	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7753	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7751	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7744	Intermediate Similarity	NPD1510	Phase 2
0.7738	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7727	Intermediate Similarity	NPD6234	Discontinued
0.7716	Intermediate Similarity	NPD1240	Approved
0.7714	Intermediate Similarity	NPD4966	Approved
0.7714	Intermediate Similarity	NPD4967	Phase 2
0.7714	Intermediate Similarity	NPD4965	Approved
0.7701	Intermediate Similarity	NPD1465	Phase 2
0.7701	Intermediate Similarity	NPD7819	Suspended
0.7692	Intermediate Similarity	NPD6799	Approved
0.768	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.767	Intermediate Similarity	NPD7075	Discontinued
0.7665	Intermediate Similarity	NPD2800	Approved
0.7647	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.763	Intermediate Similarity	NPD6599	Discontinued
0.763	Intermediate Similarity	NPD4380	Phase 2
0.7624	Intermediate Similarity	NPD3751	Discontinued
0.7622	Intermediate Similarity	NPD1607	Approved
0.7619	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.76	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.759	Intermediate Similarity	NPD1551	Phase 2
0.759	Intermediate Similarity	NPD2796	Approved
0.7586	Intermediate Similarity	NPD7411	Suspended
0.756	Intermediate Similarity	NPD1243	Approved
0.7557	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7557	Intermediate Similarity	NPD5402	Approved
0.7545	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7544	Intermediate Similarity	NPD2534	Approved
0.7544	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7544	Intermediate Similarity	NPD2532	Approved
0.7544	Intermediate Similarity	NPD2533	Approved
0.7543	Intermediate Similarity	NPD37	Approved
0.7542	Intermediate Similarity	NPD6959	Discontinued
0.7514	Intermediate Similarity	NPD7768	Phase 2
0.7514	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD943	Approved
0.7487	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7485	Intermediate Similarity	NPD2935	Discontinued
0.7474	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7455	Intermediate Similarity	NPD447	Suspended
0.7447	Intermediate Similarity	NPD8434	Phase 2
0.7443	Intermediate Similarity	NPD6801	Discontinued
0.7432	Intermediate Similarity	NPD7228	Approved
0.7412	Intermediate Similarity	NPD3750	Approved
0.736	Intermediate Similarity	NPD2296	Approved
0.7349	Intermediate Similarity	NPD230	Phase 1
0.7349	Intermediate Similarity	NPD1933	Approved
0.7314	Intermediate Similarity	NPD1653	Approved
0.7308	Intermediate Similarity	NPD3787	Discontinued
0.7273	Intermediate Similarity	NPD3226	Approved
0.7251	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7219	Intermediate Similarity	NPD5953	Discontinued
0.7209	Intermediate Similarity	NPD4628	Phase 3
0.7208	Intermediate Similarity	NPD6776	Approved
0.7208	Intermediate Similarity	NPD6781	Approved
0.7208	Intermediate Similarity	NPD6778	Approved
0.7208	Intermediate Similarity	NPD6777	Approved
0.7208	Intermediate Similarity	NPD6780	Approved
0.7208	Intermediate Similarity	NPD6782	Approved
0.7208	Intermediate Similarity	NPD6779	Approved
0.7196	Intermediate Similarity	NPD8312	Approved
0.7196	Intermediate Similarity	NPD8313	Approved
0.7195	Intermediate Similarity	NPD9494	Approved
0.7181	Intermediate Similarity	NPD7685	Pre-registration
0.7178	Intermediate Similarity	NPD8151	Discontinued
0.7169	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7159	Intermediate Similarity	NPD5403	Approved
0.7151	Intermediate Similarity	NPD6280	Approved
0.7151	Intermediate Similarity	NPD7893	Clinical (unspecified phase)
0.7151	Intermediate Similarity	NPD6279	Approved
0.715	Intermediate Similarity	NPD7871	Phase 2
0.715	Intermediate Similarity	NPD7870	Phase 2
0.7143	Intermediate Similarity	NPD5401	Approved
0.7135	Intermediate Similarity	NPD1471	Phase 3
0.7121	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.712	Intermediate Similarity	NPD6808	Phase 2
0.7118	Intermediate Similarity	NPD2799	Discontinued
0.7118	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7118	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7118	Intermediate Similarity	NPD3748	Approved
0.7112	Intermediate Similarity	NPD7286	Phase 2
0.71	Intermediate Similarity	NPD7698	Approved
0.71	Intermediate Similarity	NPD7696	Phase 3
0.71	Intermediate Similarity	NPD7697	Approved
0.71	Intermediate Similarity	NPD7435	Discontinued
0.7098	Intermediate Similarity	NPD4287	Approved
0.709	Intermediate Similarity	NPD7240	Approved
0.7083	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7083	Intermediate Similarity	NPD1613	Approved
0.7081	Intermediate Similarity	NPD5242	Approved
0.7053	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.705	Intermediate Similarity	NPD5006	Approved
0.705	Intermediate Similarity	NPD5005	Approved
0.7048	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7035	Intermediate Similarity	NPD2346	Discontinued
0.7027	Intermediate Similarity	NPD7229	Phase 3
0.7027	Intermediate Similarity	NPD5710	Approved
0.7027	Intermediate Similarity	NPD5711	Approved
0.7024	Intermediate Similarity	NPD7783	Phase 2
0.7024	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7017	Intermediate Similarity	NPD5760	Phase 2
0.7017	Intermediate Similarity	NPD5761	Phase 2
0.7006	Intermediate Similarity	NPD3027	Phase 3
0.6988	Remote Similarity	NPD1530	Clinical (unspecified phase)
0.6983	Remote Similarity	NPD7458	Discontinued
0.6979	Remote Similarity	NPD7090	Clinical (unspecified phase)
0.697	Remote Similarity	NPD1203	Approved
0.6964	Remote Similarity	NPD2313	Discontinued
0.6961	Remote Similarity	NPD7701	Phase 2
0.6957	Remote Similarity	NPD5537	Clinical (unspecified phase)
0.6954	Remote Similarity	NPD6534	Approved
0.6954	Remote Similarity	NPD6535	Approved
0.6949	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6941	Remote Similarity	NPD1899	Clinical (unspecified phase)
0.6935	Remote Similarity	NPD4420	Approved
0.6928	Remote Similarity	NPD2798	Approved
0.6901	Remote Similarity	NPD6651	Approved
0.6893	Remote Similarity	NPD7874	Approved
0.6893	Remote Similarity	NPD7875	Clinical (unspecified phase)
0.6893	Remote Similarity	NPD7390	Discontinued
0.6881	Remote Similarity	NPD6823	Phase 2
0.6879	Remote Similarity	NPD6100	Approved
0.6879	Remote Similarity	NPD6099	Approved
0.6875	Remote Similarity	NPD6190	Approved
0.6864	Remote Similarity	NPD3764	Approved
0.6862	Remote Similarity	NPD2403	Approved
0.686	Remote Similarity	NPD7801	Approved
0.6854	Remote Similarity	NPD7422	Clinical (unspecified phase)
0.685	Remote Similarity	NPD7700	Phase 2
0.685	Remote Similarity	NPD7699	Phase 2
0.6848	Remote Similarity	NPD4379	Clinical (unspecified phase)
0.6847	Remote Similarity	NPD7680	Approved
0.6845	Remote Similarity	NPD6832	Phase 2
0.6845	Remote Similarity	NPD4908	Phase 1
0.6831	Remote Similarity	NPD8455	Phase 2
0.6829	Remote Similarity	NPD7584	Approved
0.6818	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6813	Remote Similarity	NPD6386	Approved
0.6813	Remote Similarity	NPD6385	Approved
0.6793	Remote Similarity	NPD5353	Approved
0.6789	Remote Similarity	NPD2163	Approved
0.6788	Remote Similarity	NPD7549	Discontinued
0.6788	Remote Similarity	NPD1608	Approved
0.6788	Remote Similarity	NPD9717	Approved
0.6787	Remote Similarity	NPD4846	Phase 2
0.6772	Remote Similarity	NPD4575	Clinical (unspecified phase)
0.6765	Remote Similarity	NPD4907	Clinical (unspecified phase)
0.6758	Remote Similarity	NPD7028	Phase 2
0.6744	Remote Similarity	NPD5619	Clinical (unspecified phase)
0.6736	Remote Similarity	NPD3658	Clinical (unspecified phase)
0.6734	Remote Similarity	NPD6212	Phase 3
0.6734	Remote Similarity	NPD6213	Phase 3
0.6734	Remote Similarity	NPD6214	Clinical (unspecified phase)
0.6733	Remote Similarity	NPD7237	Clinical (unspecified phase)
0.6729	Remote Similarity	NPD7907	Approved
0.6727	Remote Similarity	NPD1547	Clinical (unspecified phase)
0.6727	Remote Similarity	NPD3705	Approved

Structure

NPC236327 OpenBabel07101718282D 23 26 0 0 0 0 0 0 0 0999 V2000 4.4152 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0878 0.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0878 -1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 -2.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6705 0.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0878 -1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0878 0.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3601 -3.3122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5878 -2.5411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 0.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7569 0.8002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5659 -0.6011 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 20 1 0 0 0 0 2 3 2 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 4 9 2 0 0 0 0 4 14 1 0 0 0 0 5 11 2 0 0 0 0 5 15 1 0 0 0 0 6 13 2 0 0 0 0 6 16 1 0 0 0 0 7 12 1 0 0 0 0 7 18 2 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 20 1 0 0 0 0 10 12 1 0 0 0 0 10 14 2 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 12 17 2 0 0 0 0 13 19 1 0 0 0 0 14 23 1 0 0 0 0 15 16 2 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	11587670
ChEMBL	CHEMBL491481
ZINC

Physicochemical Properties

Molecular Weight:	312.06
ALogP:	-1.1613
MLogP:	2.67
XLogP:	2.067
# Rotatable Bonds:	5
Polar Surface Area:	78.13
# H-Bond Aceptor:	1
# H-Bond Donor:	1
# Rings:	4
# Heavy Atoms:	23

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