NPASS Natural Product

Natural Product: NPC82763

Natural Product ID:	NPC82763
Common Name:	Cathaformine
IUPAC Name:
Synonyms:	Cathaformine
Molecular Formula:	C21H21NO7
Standard InCHIKey:	KVWMKVVFUVBYJR-ZDUSSCGKSA-N
Standard InCHI:	InChI=1S/C21H21NO7/c1-25-15-8-12-10(7-14(15)23)6-13-16-11(4-5-22(13)21(24)27-3)18(26-2)20-19(17(12)16)28-9-29-20/h7-8,13,23H,4-6,9H2,1-3H3/t13-/m0/s1
Canonical SMILES:	COC(=O)N1CCc2c3[C@@H]1Cc1cc(O)c(cc1c3c1c(c2OC)OCO1)OC
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
NPO32857	cassytha filiformis ii	Species	Lauraceae	Eukaryota				PMID[9677264]

Biological Activity

Activity Type	# Activity
Others	3

Activity Type	# Activity
Others	3

Target ID	Target Type	Target Name	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified	Activity	=	7.6	%	16420055
NPT2	Others	Unspecified	Activity	=	0	%	23398362
NPT2	Others	Unspecified	Activity	=	61.5	%	24754786

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 NPC82763 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	245
0.1-0.2	1219
0.2-0.3	3754
0.3-0.4	8229
0.4-0.5	4406
0.5-0.6	6704
0.6-0.7	5404
0.7-0.8	660
0.8-0.85	166
0.85-0.9	82
0.9-0.95	19
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9704	High Similarity	NPC116284
0.9408	High Similarity	NPC199465
0.9408	High Similarity	NPC229166
0.9408	High Similarity	NPC128560
0.9368	High Similarity	NPC476576
0.9368	High Similarity	NPC186546
0.9298	High Similarity	NPC320223
0.9298	High Similarity	NPC114364
0.929	High Similarity	NPC239775
0.929	High Similarity	NPC149090
0.929	High Similarity	NPC19520
0.92	High Similarity	NPC57036
0.9118	High Similarity	NPC168753
0.9118	High Similarity	NPC118274
0.9091	High Similarity	NPC214116
0.908	High Similarity	NPC312918
0.908	High Similarity	NPC155442
0.908	High Similarity	NPC477561
0.908	High Similarity	NPC476574
0.9	High Similarity	NPC298979
0.8994	High Similarity	NPC212794
0.8994	High Similarity	NPC302527
0.8994	High Similarity	NPC253043
0.8994	High Similarity	NPC16805
0.8994	High Similarity	NPC13504
0.8994	High Similarity	NPC136508
0.8994	High Similarity	NPC167546
0.8994	High Similarity	NPC196447
0.8994	High Similarity	NPC96603
0.8994	High Similarity	NPC477563
0.8994	High Similarity	NPC306843
0.8994	High Similarity	NPC78222
0.8977	High Similarity	NPC135772
0.8941	High Similarity	NPC476432
0.8941	High Similarity	NPC24264
0.8935	High Similarity	NPC324144
0.8914	High Similarity	NPC474507
0.8914	High Similarity	NPC258695
0.8914	High Similarity	NPC470879
0.8889	High Similarity	NPC145832
0.8889	High Similarity	NPC474931
0.8889	High Similarity	NPC81218
0.8889	High Similarity	NPC306555
0.8889	High Similarity	NPC158376
0.8889	High Similarity	NPC205421
0.8889	High Similarity	NPC247389
0.8889	High Similarity	NPC210918
0.8889	High Similarity	NPC12053
0.8889	High Similarity	NPC117188
0.8882	High Similarity	NPC225774
0.8864	High Similarity	NPC474506
0.8864	High Similarity	NPC32413
0.8857	High Similarity	NPC23219
0.8837	High Similarity	NPC241055
0.883	High Similarity	NPC219341
0.8814	High Similarity	NPC248642
0.8807	High Similarity	NPC126284
0.88	High Similarity	NPC476577
0.88	High Similarity	NPC173416
0.88	High Similarity	NPC112575
0.88	High Similarity	NPC148709
0.8785	High Similarity	NPC117717
0.8772	High Similarity	NPC168409
0.8764	High Similarity	NPC156576
0.8743	High Similarity	NPC477558
0.8722	High Similarity	NPC237579
0.8713	High Similarity	NPC1229
0.8706	High Similarity	NPC27410
0.8706	High Similarity	NPC232924
0.8706	High Similarity	NPC477559
0.8706	High Similarity	NPC266753
0.8706	High Similarity	NPC166014
0.8706	High Similarity	NPC160298
0.8706	High Similarity	NPC306902
0.8703	High Similarity	NPC475654
0.8678	High Similarity	NPC26240
0.8678	High Similarity	NPC69712
0.8678	High Similarity	NPC6152
0.8678	High Similarity	NPC477562
0.8663	High Similarity	NPC24465
0.8613	High Similarity	NPC13916
0.8613	High Similarity	NPC264850
0.858	High Similarity	NPC477020
0.858	High Similarity	NPC99659
0.858	High Similarity	NPC192135
0.858	High Similarity	NPC66341
0.858	High Similarity	NPC325871
0.8579	High Similarity	NPC478093
0.8579	High Similarity	NPC24260
0.8571	High Similarity	NPC152212
0.8563	High Similarity	NPC204947
0.8555	High Similarity	NPC232514
0.8555	High Similarity	NPC276944
0.8555	High Similarity	NPC238530
0.8539	High Similarity	NPC118633
0.8539	High Similarity	NPC294790
0.8539	High Similarity	NPC148693
0.8538	High Similarity	NPC111485
0.8533	High Similarity	NPC473589
0.8533	High Similarity	NPC478091
0.8533	High Similarity	NPC30182
0.8533	High Similarity	NPC478092
0.848	Intermediate Similarity	NPC476572
0.8439	Intermediate Similarity	NPC60186
0.8438	Intermediate Similarity	NPC46990
0.8409	Intermediate Similarity	NPC83198
0.8409	Intermediate Similarity	NPC204908
0.84	Intermediate Similarity	NPC86144
0.84	Intermediate Similarity	NPC35627
0.84	Intermediate Similarity	NPC81247
0.84	Intermediate Similarity	NPC476573
0.84	Intermediate Similarity	NPC304659
0.8398	Intermediate Similarity	NPC476575
0.8389	Intermediate Similarity	NPC220961
0.8382	Intermediate Similarity	NPC271388
0.8382	Intermediate Similarity	NPC230956
0.8382	Intermediate Similarity	NPC119649
0.8382	Intermediate Similarity	NPC205255
0.8382	Intermediate Similarity	NPC235143
0.8333	Intermediate Similarity	NPC80759
0.8333	Intermediate Similarity	NPC79402
0.8324	Intermediate Similarity	NPC475754
0.8324	Intermediate Similarity	NPC473716
0.8324	Intermediate Similarity	NPC475597
0.8324	Intermediate Similarity	NPC221864
0.8324	Intermediate Similarity	NPC187678
0.8315	Intermediate Similarity	NPC22115
0.8315	Intermediate Similarity	NPC275680
0.8315	Intermediate Similarity	NPC231371
0.8314	Intermediate Similarity	NPC186063
0.8294	Intermediate Similarity	NPC326316
0.8294	Intermediate Similarity	NPC81733
0.8287	Intermediate Similarity	NPC267408
0.8287	Intermediate Similarity	NPC32154
0.8286	Intermediate Similarity	NPC189470
0.8268	Intermediate Similarity	NPC152680
0.8268	Intermediate Similarity	NPC232386
0.8268	Intermediate Similarity	NPC190783
0.8268	Intermediate Similarity	NPC2314
0.8242	Intermediate Similarity	NPC286119
0.8216	Intermediate Similarity	NPC474904
0.8207	Intermediate Similarity	NPC9867
0.8207	Intermediate Similarity	NPC302245
0.8207	Intermediate Similarity	NPC16357
0.8207	Intermediate Similarity	NPC95426
0.8197	Intermediate Similarity	NPC258657
0.8197	Intermediate Similarity	NPC251735
0.8197	Intermediate Similarity	NPC311973
0.8197	Intermediate Similarity	NPC30779
0.8197	Intermediate Similarity	NPC290005
0.8197	Intermediate Similarity	NPC181796
0.8197	Intermediate Similarity	NPC49075
0.8197	Intermediate Similarity	NPC182052
0.8197	Intermediate Similarity	NPC15414
0.8197	Intermediate Similarity	NPC90998
0.8197	Intermediate Similarity	NPC290582
0.8197	Intermediate Similarity	NPC185639
0.8197	Intermediate Similarity	NPC104196
0.8197	Intermediate Similarity	NPC7715
0.8197	Intermediate Similarity	NPC279228
0.8197	Intermediate Similarity	NPC285931
0.8197	Intermediate Similarity	NPC222661
0.8197	Intermediate Similarity	NPC328155
0.8197	Intermediate Similarity	NPC271013
0.8197	Intermediate Similarity	NPC239824
0.8197	Intermediate Similarity	NPC73492
0.8197	Intermediate Similarity	NPC42663
0.8197	Intermediate Similarity	NPC299990
0.8197	Intermediate Similarity	NPC229373
0.8197	Intermediate Similarity	NPC275132
0.8197	Intermediate Similarity	NPC54654
0.8197	Intermediate Similarity	NPC223690
0.8197	Intermediate Similarity	NPC217748
0.8197	Intermediate Similarity	NPC8836
0.8187	Intermediate Similarity	NPC244554
0.8177	Intermediate Similarity	NPC241704
0.8177	Intermediate Similarity	NPC237044
0.8172	Intermediate Similarity	NPC206900
0.8162	Intermediate Similarity	NPC139783
0.8162	Intermediate Similarity	NPC65312
0.8156	Intermediate Similarity	NPC75958
0.8152	Intermediate Similarity	NPC274716
0.8152	Intermediate Similarity	NPC254441
0.8152	Intermediate Similarity	NPC167116
0.8152	Intermediate Similarity	NPC302275
0.815	Intermediate Similarity	NPC41178
0.815	Intermediate Similarity	NPC469817
0.815	Intermediate Similarity	NPC39701
0.815	Intermediate Similarity	NPC2413
0.815	Intermediate Similarity	NPC193949
0.815	Intermediate Similarity	NPC278799
0.815	Intermediate Similarity	NPC276588
0.815	Intermediate Similarity	NPC249797
0.815	Intermediate Similarity	NPC216459
0.815	Intermediate Similarity	NPC127674
0.815	Intermediate Similarity	NPC184026
0.815	Intermediate Similarity	NPC189266
0.815	Intermediate Similarity	NPC110416
0.815	Intermediate Similarity	NPC207757
0.815	Intermediate Similarity	NPC54379

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC82763 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	178
0.1-0.2	695
0.2-0.3	978
0.3-0.4	2166
0.4-0.5	2688
0.5-0.6	1759
0.6-0.7	579
0.7-0.8	111
0.8-0.85	7
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8197	Intermediate Similarity	NPD8053	Approved
0.8197	Intermediate Similarity	NPD8054	Approved
0.8065	Intermediate Similarity	NPD7906	Approved
0.8	Intermediate Similarity	NPD2421	Approved
0.8	Intermediate Similarity	NPD2489	Approved
0.8	Intermediate Similarity	NPD2420	Approved
0.8	Intermediate Similarity	NPD27	Approved
0.7989	Intermediate Similarity	NPD3051	Approved
0.7946	Intermediate Similarity	NPD4577	Approved
0.7946	Intermediate Similarity	NPD4578	Approved
0.7944	Intermediate Similarity	NPD2970	Approved
0.7944	Intermediate Similarity	NPD2969	Approved
0.7914	Intermediate Similarity	NPD4663	Approved
0.7903	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.7849	Intermediate Similarity	NPD7312	Approved
0.7849	Intermediate Similarity	NPD7311	Approved
0.7849	Intermediate Similarity	NPD7310	Approved
0.7849	Intermediate Similarity	NPD7313	Approved
0.7814	Intermediate Similarity	NPD8099	Discontinued
0.7814	Intermediate Similarity	NPD8251	Approved
0.7814	Intermediate Similarity	NPD8252	Approved
0.7807	Intermediate Similarity	NPD7309	Approved
0.7802	Intermediate Similarity	NPD4481	Phase 3
0.7772	Intermediate Similarity	NPD8156	Discontinued
0.7761	Intermediate Similarity	NPD7827	Phase 1
0.7746	Intermediate Similarity	NPD4584	Approved
0.7709	Intermediate Similarity	NPD6788	Approved
0.7706	Intermediate Similarity	NPD4664	Clinical (unspecified phase)
0.7705	Intermediate Similarity	NPD2898	Approved
0.7614	Intermediate Similarity	NPD2493	Approved
0.7614	Intermediate Similarity	NPD2494	Approved
0.7614	Intermediate Similarity	NPD3450	Approved
0.7614	Intermediate Similarity	NPD3452	Approved
0.7606	Intermediate Similarity	NPD8453	Clinical (unspecified phase)
0.7604	Intermediate Similarity	NPD2490	Approved
0.7604	Intermediate Similarity	NPD2488	Approved
0.7576	Intermediate Similarity	NPD5005	Approved
0.7576	Intermediate Similarity	NPD5006	Approved
0.7561	Intermediate Similarity	NPD7047	Phase 3
0.7538	Intermediate Similarity	NPD7667	Clinical (unspecified phase)
0.7513	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7512	Intermediate Similarity	NPD6997	Phase 2
0.75	Intermediate Similarity	NPD4582	Approved
0.75	Intermediate Similarity	NPD4010	Discontinued
0.75	Intermediate Similarity	NPD4583	Approved
0.7471	Intermediate Similarity	NPD5084	Clinical (unspecified phase)
0.7462	Intermediate Similarity	NPD4420	Approved
0.745	Intermediate Similarity	NPD4004	Approved
0.745	Intermediate Similarity	NPD4002	Approved
0.7411	Intermediate Similarity	NPD2975	Approved
0.7411	Intermediate Similarity	NPD2974	Approved
0.7411	Intermediate Similarity	NPD2973	Approved
0.7405	Intermediate Similarity	NPD6071	Discontinued
0.7403	Intermediate Similarity	NPD6818	Clinical (unspecified phase)
0.7403	Intermediate Similarity	NPD2977	Approved
0.7403	Intermediate Similarity	NPD2978	Approved
0.7391	Intermediate Similarity	NPD7201	Clinical (unspecified phase)
0.7382	Intermediate Similarity	NPD7281	Phase 3
0.7382	Intermediate Similarity	NPD3534	Clinical (unspecified phase)
0.7382	Intermediate Similarity	NPD7280	Phase 3
0.7377	Intermediate Similarity	NPD7833	Phase 2
0.7377	Intermediate Similarity	NPD7832	Clinical (unspecified phase)
0.7377	Intermediate Similarity	NPD7831	Phase 2
0.7377	Intermediate Similarity	NPD4055	Discovery
0.7371	Intermediate Similarity	NPD5241	Discontinued
0.7363	Intermediate Similarity	NPD2563	Approved
0.7363	Intermediate Similarity	NPD2560	Approved
0.7361	Intermediate Similarity	NPD6723	Discontinued
0.733	Intermediate Similarity	NPD2422	Clinical (unspecified phase)
0.733	Intermediate Similarity	NPD3845	Phase 1
0.7316	Intermediate Similarity	NPD6297	Approved
0.73	Intermediate Similarity	NPD4580	Approved
0.7292	Intermediate Similarity	NPD2971	Approved
0.7292	Intermediate Similarity	NPD2968	Approved
0.7278	Intermediate Similarity	NPD7261	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD5582	Discontinued
0.7253	Intermediate Similarity	NPD7298	Approved
0.7243	Intermediate Similarity	NPD6234	Discontinued
0.7232	Intermediate Similarity	NPD6783	Clinical (unspecified phase)
0.7216	Intermediate Similarity	NPD5754	Discontinued
0.7198	Intermediate Similarity	NPD4773	Phase 2
0.7198	Intermediate Similarity	NPD4772	Phase 2
0.7182	Intermediate Similarity	NPD4005	Discontinued
0.7182	Intermediate Similarity	NPD4017	Approved
0.7175	Intermediate Similarity	NPD5307	Clinical (unspecified phase)
0.7168	Intermediate Similarity	NPD8152	Approved
0.7168	Intermediate Similarity	NPD8153	Approved
0.7167	Intermediate Similarity	NPD4727	Phase 1
0.7167	Intermediate Similarity	NPD3641	Approved
0.7167	Intermediate Similarity	NPD3640	Phase 3
0.7167	Intermediate Similarity	NPD3639	Approved
0.7165	Intermediate Similarity	NPD6851	Approved
0.7165	Intermediate Similarity	NPD6853	Approved
0.7158	Intermediate Similarity	NPD7228	Approved
0.7158	Intermediate Similarity	NPD37	Approved
0.7151	Intermediate Similarity	NPD1424	Approved
0.7151	Intermediate Similarity	NPD7400	Phase 3
0.7151	Intermediate Similarity	NPD1754	Clinical (unspecified phase)
0.715	Intermediate Similarity	NPD7549	Discontinued
0.7135	Intermediate Similarity	NPD4581	Clinical (unspecified phase)
0.7128	Intermediate Similarity	NPD4166	Phase 2
0.7112	Intermediate Similarity	NPD5677	Discontinued
0.7097	Intermediate Similarity	NPD5604	Discontinued
0.7079	Intermediate Similarity	NPD8095	Phase 1
0.7073	Intermediate Similarity	NPD4040	Phase 1
0.707	Intermediate Similarity	NPD5619	Clinical (unspecified phase)
0.7044	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7043	Intermediate Similarity	NPD4967	Phase 2
0.7043	Intermediate Similarity	NPD4965	Approved
0.7043	Intermediate Similarity	NPD4966	Approved
0.7039	Intermediate Similarity	NPD7124	Phase 2
0.7031	Intermediate Similarity	NPD5312	Approved
0.7031	Intermediate Similarity	NPD42	Phase 2
0.7031	Intermediate Similarity	NPD6042	Phase 2
0.7031	Intermediate Similarity	NPD5313	Approved
0.7027	Intermediate Similarity	NPD7048	Phase 3
0.7026	Intermediate Similarity	NPD5917	Clinical (unspecified phase)
0.7005	Intermediate Similarity	NPD7975	Clinical (unspecified phase)
0.6994	Remote Similarity	NPD3110	Approved
0.6994	Remote Similarity	NPD3109	Approved
0.6984	Remote Similarity	NPD6107	Approved
0.6978	Remote Similarity	NPD6031	Approved
0.6978	Remote Similarity	NPD6030	Approved
0.6977	Remote Similarity	NPD7907	Approved
0.6976	Remote Similarity	NPD3448	Approved
0.6976	Remote Similarity	NPD2491	Approved
0.6976	Remote Similarity	NPD3057	Approved
0.6966	Remote Similarity	NPD5177	Phase 3
0.6961	Remote Similarity	NPD7447	Phase 1
0.6959	Remote Similarity	NPD6996	Clinical (unspecified phase)
0.6954	Remote Similarity	NPD5087	Clinical (unspecified phase)
0.6935	Remote Similarity	NPD4585	Approved
0.6932	Remote Similarity	NPD6028	Clinical (unspecified phase)
0.6932	Remote Similarity	NPD6029	Clinical (unspecified phase)
0.6931	Remote Similarity	NPD4666	Phase 3
0.6919	Remote Similarity	NPD2669	Clinical (unspecified phase)
0.6919	Remote Similarity	NPD5089	Approved
0.6919	Remote Similarity	NPD5090	Approved
0.6914	Remote Similarity	NPD2492	Phase 1
0.6906	Remote Similarity	NPD7212	Phase 2
0.6906	Remote Similarity	NPD7213	Phase 3
0.6906	Remote Similarity	NPD5297	Approved
0.6893	Remote Similarity	NPD3533	Approved
0.6893	Remote Similarity	NPD1632	Clinical (unspecified phase)
0.6893	Remote Similarity	NPD2972	Approved
0.6884	Remote Similarity	NPD4111	Phase 1
0.6884	Remote Similarity	NPD6842	Approved
0.6884	Remote Similarity	NPD8318	Clinical (unspecified phase)
0.6884	Remote Similarity	NPD7243	Clinical (unspecified phase)
0.6884	Remote Similarity	NPD6841	Approved
0.6884	Remote Similarity	NPD4665	Approved
0.6884	Remote Similarity	NPD6843	Phase 3
0.6882	Remote Similarity	NPD7945	Clinical (unspecified phase)
0.6878	Remote Similarity	NPD4107	Approved
0.6878	Remote Similarity	NPD5709	Phase 3
0.6866	Remote Similarity	NPD7296	Approved
0.6865	Remote Similarity	NPD4675	Approved
0.6865	Remote Similarity	NPD4678	Approved
0.6851	Remote Similarity	NPD6666	Approved
0.6851	Remote Similarity	NPD6667	Approved
0.6848	Remote Similarity	NPD4210	Discontinued
0.6839	Remote Similarity	NPD5602	Clinical (unspecified phase)
0.6831	Remote Similarity	NPD6090	Discontinued
0.6831	Remote Similarity	NPD3647	Clinical (unspecified phase)
0.6823	Remote Similarity	NPD8051	Clinical (unspecified phase)
0.6821	Remote Similarity	NPD5155	Approved
0.6821	Remote Similarity	NPD5156	Approved
0.6816	Remote Similarity	NPD6625	Approved
0.681	Remote Similarity	NPD4859	Phase 1
0.6806	Remote Similarity	NPD7199	Phase 2
0.6806	Remote Similarity	NPD7802	Discontinued
0.6804	Remote Similarity	NPD7177	Discontinued
0.6802	Remote Similarity	NPD4419	Clinical (unspecified phase)
0.68	Remote Similarity	NPD3349	Phase 2
0.6796	Remote Similarity	NPD6612	Phase 2
0.6791	Remote Similarity	NPD3383	Approved
0.6791	Remote Similarity	NPD3384	Approved
0.6791	Remote Similarity	NPD3382	Approved
0.6786	Remote Similarity	NPD6496	Clinical (unspecified phase)
0.6782	Remote Similarity	NPD5718	Phase 2
0.6778	Remote Similarity	NPD4237	Approved
0.6778	Remote Similarity	NPD6674	Discontinued
0.6778	Remote Similarity	NPD3060	Approved
0.6778	Remote Similarity	NPD4236	Phase 3
0.6771	Remote Similarity	NPD6747	Phase 1
0.6769	Remote Similarity	NPD6020	Phase 2
0.6763	Remote Similarity	NPD3595	Approved
0.6763	Remote Similarity	NPD4482	Phase 3
0.6763	Remote Similarity	NPD2606	Approved
0.6763	Remote Similarity	NPD2605	Approved
0.6763	Remote Similarity	NPD3594	Approved
0.6762	Remote Similarity	NPD7584	Approved
0.6762	Remote Similarity	NPD7263	Phase 2
0.676	Remote Similarity	NPD4726	Approved
0.676	Remote Similarity	NPD4725	Approved
0.676	Remote Similarity	NPD4721	Approved
0.6751	Remote Similarity	NPD7240	Approved
0.6743	Remote Similarity	NPD554	Clinical (unspecified phase)
0.6743	Remote Similarity	NPD2674	Phase 3
0.6742	Remote Similarity	NPD1753	Discontinued

Structure

NPC82763 OpenBabel07101718282D 29 33 0 0 1 0 0 0 0 0999 V2000 0.6578 5.3240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -1.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1472 3.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3776 2.5605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7407 3.6637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3517 2.9948 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 2.6831 2.8950 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 1.9886 2.5605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 1.8090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1038 4.0979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4093 3.7634 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 0.9511 1.3090 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 5.2812 1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 1.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1785 5.0951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1472 1.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5831 4.3268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -1.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2812 2.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.6180 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 25 1 0 0 0 0 2 26 1 0 0 0 0 3 27 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 22 1 0 0 0 0 6 10 1 0 0 0 0 7 10 2 0 0 0 0 7 14 1 0 0 0 0 8 12 2 0 0 0 0 8 15 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 11 16 2 0 0 0 0 11 18 1 0 0 0 0 12 17 1 0 0 0 0 13 6 1 6 0 0 0 13 16 1 0 0 0 0 13 22 1 0 0 0 0 14 15 2 0 0 0 0 14 23 1 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 18 26 1 0 0 0 0 19 20 1 0 0 0 0 19 28 1 0 0 0 0 20 29 1 0 0 0 0 21 22 1 0 0 0 0 21 24 2 0 0 0 0 21 27 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	15462433
ChEMBL	CHEMBL517848
ZINC

Physicochemical Properties

Molecular Weight:	399.13
ALogP:	-0.5691
MLogP:	2.89
XLogP:	1.161
# Rotatable Bonds:	8
Polar Surface Area:	86.69
# H-Bond Aceptor:	3
# H-Bond Donor:	1
# Rings:	5
# Heavy Atoms:	29

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