NPASS Natural Product

Natural Product: NPC97523

Natural Product ID:	NPC97523
Common Name:	Hirtellanine A
IUPAC Name:
Synonyms:
Molecular Formula:	C21H16O7
Standard InCHIKey:	IIPPFLXNSSHPQF-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C21H16O7/c1-21(2)5-4-9-14(28-21)8-15-17(19(9)25-3)18(24)16-10-6-11(22)12(23)7-13(10)26-20(16)27-15/h4-8,22-23H,1-3H3
Canonical SMILES:	COc1c2C=CC(Oc2cc2c1c(=O)c1c(o2)oc2c1cc(O)c(c2)O)(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
NPO13135	Campylotropis hirtella	Species	Fabaceae	Eukaryota				PMID[19481938]

Biological Activity

Activity Type	# Activity
IC50	2
Others	2

Activity Type	# Activity
Others	4

Target ID	Target Type	Target Name	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified	IC50	=	920	nM	24440480
NPT2	Others	Unspecified	IC50	=	60	nM	DrugMatrix in vitro pharmacology data
NPT2	Others	Unspecified	Ratio CC50/IC50	=	3.29		DrugMatrix in vitro pharmacology data
NPT2	Others	Unspecified	Ratio CC50/IC50	=	50.5		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 NPC97523 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	324
0.1-0.2	1417
0.2-0.3	2696
0.3-0.4	6457
0.4-0.5	6564
0.5-0.6	2957
0.6-0.7	3952
0.7-0.8	4304
0.8-0.85	1879
0.85-0.9	326
0.9-0.95	10
0.95-1	3

Similarity Score	Similarity Level	Natural Product ID
0.9819	High Similarity	NPC164384
0.9581	High Similarity	NPC261471
0.9581	High Similarity	NPC37606
0.9461	High Similarity	NPC78830
0.9461	High Similarity	NPC218533
0.9341	High Similarity	NPC86477
0.9235	High Similarity	NPC310794
0.9222	High Similarity	NPC29411
0.9167	High Similarity	NPC277480
0.9112	High Similarity	NPC50394
0.9107	High Similarity	NPC37183
0.9048	High Similarity	NPC155640
0.9023	High Similarity	NPC183843
0.8982	High Similarity	NPC115432
0.8982	High Similarity	NPC260296
0.8971	High Similarity	NPC265795
0.8953	High Similarity	NPC475825
0.8953	High Similarity	NPC223375
0.8922	High Similarity	NPC244750
0.8902	High Similarity	NPC473834
0.8895	High Similarity	NPC472276
0.8895	High Similarity	NPC120220
0.8889	High Similarity	NPC247973
0.8889	High Similarity	NPC320789
0.8882	High Similarity	NPC291110
0.8876	High Similarity	NPC73703
0.8876	High Similarity	NPC83922
0.8876	High Similarity	NPC84515
0.8876	High Similarity	NPC312056
0.8876	High Similarity	NPC329760
0.8876	High Similarity	NPC472448
0.8869	High Similarity	NPC300680
0.8857	High Similarity	NPC67302
0.8844	High Similarity	NPC472584
0.8844	High Similarity	NPC248593
0.8844	High Similarity	NPC28589
0.8837	High Similarity	NPC211309
0.8824	High Similarity	NPC89131
0.8824	High Similarity	NPC306321
0.8824	High Similarity	NPC303460
0.8817	High Similarity	NPC188486
0.8817	High Similarity	NPC29876
0.8817	High Similarity	NPC167678
0.8802	High Similarity	NPC13879
0.88	High Similarity	NPC156635
0.8793	High Similarity	NPC233956
0.8786	High Similarity	NPC281835
0.8786	High Similarity	NPC131866
0.8778	High Similarity	NPC295436
0.8772	High Similarity	NPC275780
0.8772	High Similarity	NPC239752
0.8772	High Similarity	NPC204088
0.8772	High Similarity	NPC45449
0.8772	High Similarity	NPC88243
0.8772	High Similarity	NPC259007
0.8772	High Similarity	NPC329215
0.8772	High Similarity	NPC472450
0.8771	High Similarity	NPC47905
0.8771	High Similarity	NPC73929
0.8771	High Similarity	NPC139683
0.8771	High Similarity	NPC174486
0.8765	High Similarity	NPC261470
0.8757	High Similarity	NPC204290
0.8757	High Similarity	NPC476980
0.875	High Similarity	NPC207467
0.875	High Similarity	NPC297807
0.875	High Similarity	NPC79053
0.875	High Similarity	NPC65504
0.8743	High Similarity	NPC113906
0.8743	High Similarity	NPC472607
0.8743	High Similarity	NPC236327
0.8743	High Similarity	NPC290304
0.8743	High Similarity	NPC227906
0.8736	High Similarity	NPC174700
0.8728	High Similarity	NPC288813
0.8728	High Similarity	NPC471287
0.8721	High Similarity	NPC323137
0.8721	High Similarity	NPC39091
0.8715	High Similarity	NPC304322
0.8713	High Similarity	NPC234004
0.8713	High Similarity	NPC23298
0.8713	High Similarity	NPC329669
0.8713	High Similarity	NPC207690
0.8713	High Similarity	NPC472278
0.8713	High Similarity	NPC473313
0.8713	High Similarity	NPC189473
0.8713	High Similarity	NPC133065
0.8706	High Similarity	NPC94155
0.8706	High Similarity	NPC162668
0.8706	High Similarity	NPC57715
0.8706	High Similarity	NPC259456
0.8706	High Similarity	NPC472275
0.8698	High Similarity	NPC16935
0.8698	High Similarity	NPC172770
0.8698	High Similarity	NPC204879
0.8698	High Similarity	NPC185258
0.8698	High Similarity	NPC196879
0.8693	High Similarity	NPC257714
0.8693	High Similarity	NPC8127
0.8693	High Similarity	NPC49667
0.869	High Similarity	NPC276444
0.8686	High Similarity	NPC72455
0.8683	High Similarity	NPC472462
0.8663	High Similarity	NPC38914
0.8663	High Similarity	NPC50960
0.8663	High Similarity	NPC85057
0.8663	High Similarity	NPC36320
0.8663	High Similarity	NPC130920
0.8663	High Similarity	NPC39306
0.8655	High Similarity	NPC474162
0.8655	High Similarity	NPC8300
0.8655	High Similarity	NPC273021
0.8655	High Similarity	NPC238995
0.8655	High Similarity	NPC81679
0.8655	High Similarity	NPC472402
0.8655	High Similarity	NPC474150
0.8655	High Similarity	NPC229632
0.8655	High Similarity	NPC18284
0.8652	High Similarity	NPC47883
0.8647	High Similarity	NPC328102
0.8647	High Similarity	NPC80375
0.8647	High Similarity	NPC188433
0.8644	High Similarity	NPC98546
0.8639	High Similarity	NPC218313
0.8639	High Similarity	NPC218871
0.8639	High Similarity	NPC476981
0.8639	High Similarity	NPC262286
0.8639	High Similarity	NPC474681
0.8639	High Similarity	NPC78225
0.8639	High Similarity	NPC36852
0.8639	High Similarity	NPC476630
0.8639	High Similarity	NPC268360
0.8636	High Similarity	NPC53917
0.8636	High Similarity	NPC224165
0.8631	High Similarity	NPC256925
0.8631	High Similarity	NPC200246
0.8629	High Similarity	NPC205076
0.8629	High Similarity	NPC475964
0.8629	High Similarity	NPC211594
0.8629	High Similarity	NPC235575
0.8629	High Similarity	NPC247964
0.8629	High Similarity	NPC307518
0.8629	High Similarity	NPC307286
0.8629	High Similarity	NPC212038
0.8629	High Similarity	NPC172807
0.8629	High Similarity	NPC254540
0.8629	High Similarity	NPC81332
0.8629	High Similarity	NPC262580
0.8629	High Similarity	NPC271848
0.8629	High Similarity	NPC260263
0.8629	High Similarity	NPC48773
0.8629	High Similarity	NPC289396
0.8629	High Similarity	NPC158226
0.8623	High Similarity	NPC125300
0.8623	High Similarity	NPC41326
0.8621	High Similarity	NPC242395
0.8621	High Similarity	NPC165979
0.8621	High Similarity	NPC152477
0.8621	High Similarity	NPC202470
0.8621	High Similarity	NPC163130
0.8621	High Similarity	NPC280493
0.8613	High Similarity	NPC472452
0.8613	High Similarity	NPC170245
0.8613	High Similarity	NPC472449
0.8613	High Similarity	NPC235610
0.8613	High Similarity	NPC37870
0.8613	High Similarity	NPC207575
0.8613	High Similarity	NPC173292
0.8613	High Similarity	NPC13481
0.8605	High Similarity	NPC1706
0.8605	High Similarity	NPC472281
0.8605	High Similarity	NPC152659
0.8605	High Similarity	NPC236521
0.8605	High Similarity	NPC474350
0.8605	High Similarity	NPC39305
0.8605	High Similarity	NPC59295
0.8605	High Similarity	NPC470178
0.8605	High Similarity	NPC248638
0.8605	High Similarity	NPC205265
0.8605	High Similarity	NPC263092
0.8605	High Similarity	NPC1755
0.8605	High Similarity	NPC110257
0.8605	High Similarity	NPC124038
0.8596	High Similarity	NPC198829
0.8596	High Similarity	NPC74854
0.8596	High Similarity	NPC61010
0.8596	High Similarity	NPC234644
0.8596	High Similarity	NPC295009
0.8596	High Similarity	NPC30655
0.8596	High Similarity	NPC258331
0.8596	High Similarity	NPC260640
0.8596	High Similarity	NPC473785
0.8596	High Similarity	NPC45124
0.8596	High Similarity	NPC32694
0.8588	High Similarity	NPC24258
0.8588	High Similarity	NPC472992
0.8588	High Similarity	NPC472991
0.8588	High Similarity	NPC107244
0.858	High Similarity	NPC470600
0.858	High Similarity	NPC476640

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC97523 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	331
0.1-0.2	934
0.2-0.3	1751
0.3-0.4	2645
0.4-0.5	2006
0.5-0.6	1014
0.6-0.7	311
0.7-0.8	138
0.8-0.85	31
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8462	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.8462	Intermediate Similarity	NPD2801	Approved
0.8457	Intermediate Similarity	NPD3818	Discontinued
0.8427	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.8421	Intermediate Similarity	NPD3749	Approved
0.8371	Intermediate Similarity	NPD6559	Discontinued
0.8324	Intermediate Similarity	NPD5494	Approved
0.8305	Intermediate Similarity	NPD5844	Phase 1
0.8256	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8229	Intermediate Similarity	NPD6232	Discontinued
0.8202	Intermediate Similarity	NPD7054	Approved
0.8192	Intermediate Similarity	NPD7473	Discontinued
0.8187	Intermediate Similarity	NPD1934	Approved
0.8156	Intermediate Similarity	NPD7074	Phase 3
0.8156	Intermediate Similarity	NPD7472	Approved
0.815	Intermediate Similarity	NPD3882	Suspended
0.8144	Intermediate Similarity	NPD1511	Approved
0.814	Intermediate Similarity	NPD1465	Phase 2
0.8111	Intermediate Similarity	NPD6797	Phase 2
0.8107	Intermediate Similarity	NPD920	Approved
0.8103	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.8066	Intermediate Similarity	NPD7251	Discontinued
0.8057	Intermediate Similarity	NPD919	Approved
0.8054	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.8047	Intermediate Similarity	NPD1512	Approved
0.8035	Intermediate Similarity	NPD7819	Suspended
0.8034	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.8034	Intermediate Similarity	NPD6166	Phase 2
0.8034	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.8023	Intermediate Similarity	NPD7411	Suspended
0.8	Intermediate Similarity	NPD7075	Discontinued
0.7989	Intermediate Similarity	NPD3817	Phase 2
0.7988	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7988	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7978	Intermediate Similarity	NPD3926	Phase 2
0.7966	Intermediate Similarity	NPD1247	Approved
0.7965	Intermediate Similarity	NPD4380	Phase 2
0.7933	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7931	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7923	Intermediate Similarity	NPD7808	Phase 3
0.7904	Intermediate Similarity	NPD1243	Approved
0.7901	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7882	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7874	Intermediate Similarity	NPD6801	Discontinued
0.7872	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7865	Intermediate Similarity	NPD6959	Discontinued
0.7841	Intermediate Similarity	NPD7768	Phase 2
0.7814	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7796	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7791	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7784	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7784	Intermediate Similarity	NPD5402	Approved
0.7784	Intermediate Similarity	NPD2344	Approved
0.7765	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7725	Intermediate Similarity	NPD2935	Discontinued
0.7692	Intermediate Similarity	NPD2800	Approved
0.7674	Intermediate Similarity	NPD2533	Approved
0.7674	Intermediate Similarity	NPD2534	Approved
0.7674	Intermediate Similarity	NPD2532	Approved
0.765	Intermediate Similarity	NPD3751	Discontinued
0.7647	Intermediate Similarity	NPD3750	Approved
0.7633	Intermediate Similarity	NPD1549	Phase 2
0.7616	Intermediate Similarity	NPD6799	Approved
0.7602	Intermediate Similarity	NPD2309	Approved
0.76	Intermediate Similarity	NPD3226	Approved
0.7574	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7574	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7569	Intermediate Similarity	NPD7199	Phase 2
0.756	Intermediate Similarity	NPD1510	Phase 2
0.7557	Intermediate Similarity	NPD6599	Discontinued
0.7556	Intermediate Similarity	NPD6234	Discontinued
0.7544	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7543	Intermediate Similarity	NPD1653	Approved
0.7529	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7515	Intermediate Similarity	NPD2796	Approved
0.7514	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD8312	Approved
0.75	Intermediate Similarity	NPD8313	Approved
0.7487	Intermediate Similarity	NPD4287	Approved
0.7487	Intermediate Similarity	NPD7685	Pre-registration
0.7486	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7485	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7475	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7475	Intermediate Similarity	NPD7435	Discontinued
0.7475	Intermediate Similarity	NPD7783	Phase 2
0.7474	Intermediate Similarity	NPD8434	Phase 2
0.7463	Intermediate Similarity	NPD8151	Discontinued
0.7459	Intermediate Similarity	NPD7228	Approved
0.7432	Intermediate Similarity	NPD3787	Discontinued
0.7425	Intermediate Similarity	NPD1240	Approved
0.7425	Intermediate Similarity	NPD943	Approved
0.7411	Intermediate Similarity	NPD6782	Approved
0.7411	Intermediate Similarity	NPD6778	Approved
0.7411	Intermediate Similarity	NPD6776	Approved
0.7411	Intermediate Similarity	NPD6777	Approved
0.7411	Intermediate Similarity	NPD6780	Approved
0.7411	Intermediate Similarity	NPD6781	Approved
0.7411	Intermediate Similarity	NPD6779	Approved
0.7386	Intermediate Similarity	NPD5403	Approved
0.7381	Intermediate Similarity	NPD230	Phase 1
0.7374	Intermediate Similarity	NPD37	Approved
0.7368	Intermediate Similarity	NPD2346	Discontinued
0.7368	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7353	Intermediate Similarity	NPD2799	Discontinued
0.7353	Intermediate Similarity	NPD3748	Approved
0.7348	Intermediate Similarity	NPD4967	Phase 2
0.7348	Intermediate Similarity	NPD4965	Approved
0.7348	Intermediate Similarity	NPD4966	Approved
0.734	Intermediate Similarity	NPD5953	Discontinued
0.7337	Intermediate Similarity	NPD1607	Approved
0.7326	Intermediate Similarity	NPD7286	Phase 2
0.7305	Intermediate Similarity	NPD2313	Discontinued
0.7278	Intermediate Similarity	NPD447	Suspended
0.7278	Intermediate Similarity	NPD1933	Approved
0.7273	Intermediate Similarity	NPD7893	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD5401	Approved
0.7264	Intermediate Similarity	NPD7870	Phase 2
0.7264	Intermediate Similarity	NPD7871	Phase 2
0.7255	Intermediate Similarity	NPD7874	Approved
0.7255	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7243	Intermediate Similarity	NPD5711	Approved
0.7243	Intermediate Similarity	NPD7229	Phase 3
0.7243	Intermediate Similarity	NPD5710	Approved
0.7241	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7214	Intermediate Similarity	NPD7698	Approved
0.7214	Intermediate Similarity	NPD7696	Phase 3
0.7214	Intermediate Similarity	NPD7697	Approved
0.7209	Intermediate Similarity	NPD1551	Phase 2
0.7175	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7173	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7157	Intermediate Similarity	NPD6534	Approved
0.7157	Intermediate Similarity	NPD6535	Approved
0.7157	Intermediate Similarity	NPD7701	Phase 2
0.7151	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD8455	Phase 2
0.7143	Intermediate Similarity	NPD4628	Phase 3
0.7119	Intermediate Similarity	NPD7390	Discontinued
0.7113	Intermediate Similarity	NPD8150	Discontinued
0.7111	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7111	Intermediate Similarity	NPD7458	Discontinued
0.7108	Intermediate Similarity	NPD7584	Approved
0.7104	Intermediate Similarity	NPD2296	Approved
0.7102	Intermediate Similarity	NPD6190	Approved
0.7101	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7085	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7083	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7083	Intermediate Similarity	NPD7549	Discontinued
0.7079	Intermediate Similarity	NPD6823	Phase 2
0.7065	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7059	Intermediate Similarity	NPD6808	Phase 2
0.7053	Intermediate Similarity	NPD7801	Approved
0.7052	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.705	Intermediate Similarity	NPD7700	Phase 2
0.705	Intermediate Similarity	NPD7699	Phase 2
0.7035	Intermediate Similarity	NPD6651	Approved
0.7031	Intermediate Similarity	NPD7240	Approved
0.7024	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7018	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7018	Intermediate Similarity	NPD1613	Approved
0.7011	Intermediate Similarity	NPD5405	Approved
0.7011	Intermediate Similarity	NPD5404	Approved
0.7011	Intermediate Similarity	NPD6099	Approved
0.7011	Intermediate Similarity	NPD5406	Approved
0.7011	Intermediate Similarity	NPD6100	Approved
0.7011	Intermediate Similarity	NPD5408	Approved
0.7006	Intermediate Similarity	NPD1203	Approved
0.7	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD3268	Approved
0.7	Intermediate Similarity	NPD3764	Approved
0.6995	Remote Similarity	NPD8155	Clinical (unspecified phase)
0.699	Remote Similarity	NPD7585	Approved
0.6983	Remote Similarity	NPD7422	Clinical (unspecified phase)
0.6977	Remote Similarity	NPD5123	Clinical (unspecified phase)
0.6977	Remote Similarity	NPD5124	Phase 1
0.6971	Remote Similarity	NPD1471	Phase 3
0.6964	Remote Similarity	NPD2798	Approved
0.6954	Remote Similarity	NPD4308	Phase 3
0.6954	Remote Similarity	NPD7033	Discontinued
0.6942	Remote Similarity	NPD7583	Approved
0.6927	Remote Similarity	NPD8319	Approved
0.6927	Remote Similarity	NPD8320	Phase 1
0.6905	Remote Similarity	NPD2797	Approved
0.6902	Remote Similarity	NPD6280	Approved
0.6902	Remote Similarity	NPD6279	Approved
0.69	Remote Similarity	NPD4360	Phase 2
0.69	Remote Similarity	NPD4363	Phase 3
0.6898	Remote Similarity	NPD5537	Clinical (unspecified phase)
0.6882	Remote Similarity	NPD4908	Phase 1
0.6882	Remote Similarity	NPD6832	Phase 2
0.6879	Remote Similarity	NPD1899	Clinical (unspecified phase)
0.6878	Remote Similarity	NPD7680	Approved
0.6875	Remote Similarity	NPD7266	Discontinued
0.6854	Remote Similarity	NPD7003	Approved
0.685	Remote Similarity	NPD6214	Clinical (unspecified phase)
0.685	Remote Similarity	NPD6212	Phase 3
0.685	Remote Similarity	NPD6213	Phase 3
0.6848	Remote Similarity	NPD7615	Clinical (unspecified phase)
0.6842	Remote Similarity	NPD4625	Phase 3
0.6842	Remote Similarity	NPD5242	Approved
0.6837	Remote Similarity	NPD7090	Clinical (unspecified phase)

Structure

NPC97523 OpenBabel07101719512D 28 32 0 0 0 0 0 0 0 0999 V2000 -1.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 -0.3660 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 -0.0000 2.0000 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 5.6879 2.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8635 1.1045 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 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2812 1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6824 2.8271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2702 2.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8690 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 2.5981 0.5000 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 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 1.7321 2.0000 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 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0892 3.7406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2647 2.1226 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 1.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2812 0.1910 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 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 21 1 0 0 0 0 3 25 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 21 1 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 14 1 0 0 0 0 9 19 2 0 0 0 0 10 13 2 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 26 1 0 0 0 0 14 28 1 0 0 0 0 15 17 2 0 0 0 0 15 27 1 0 0 0 0 16 18 1 0 0 0 0 16 20 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 24 2 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 20 27 1 0 0 0 0 21 28 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44511307
ChEMBL	CHEMBL561435
ZINC

Physicochemical Properties

Molecular Weight:	380.09
ALogP:	-0.6366
MLogP:	3
XLogP:	2.138
# Rotatable Bonds:	6
Polar Surface Area:	98.36
# H-Bond Aceptor:	1
# H-Bond Donor:	2
# Rings:	5
# Heavy Atoms:	28

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