NPASS Natural Product

Natural Product: NPC274441

Natural Product ID:	NPC274441
Common Name:	Dehydrodiscretine
IUPAC Name:	2,10,11-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-ol
Synonyms:	Dehydrodiscretine
Molecular Formula:	C20H19NO4
Standard InCHIKey:	YKOWIGFWFQCIKO-UHFFFAOYSA-O
Standard InCHI:	InChI=1S/C20H19NO4/c1-23-18-10-15-12(7-17(18)22)4-5-21-11-14-9-20(25-3)19(24-2)8-13(14)6-16(15)21/h6-11H,4-5H2,1-3H3/p+1
Canonical SMILES:	COC1=CC2=c3cc4cc(OC)c(cc4c[n+]3CCC2=CC1=O)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
NPO17687	Duguetia odorata	Species	Annonaceae	Eukaryota				PMID[17315964]
NPO32522	desmos rostrata	Species	Annonaceae	Eukaryota				PMID[19053513]

Biological Activity

Activity Type	# Activity
IC50	4

Activity Type	# Activity
Cell Line	3
Organism	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	900	nM	20634081
NPT91	Cell Line	KB	Homo sapiens	IC50	>	29000	nM	22264149
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	25000	nM	19113894
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	7000	nM	18847246

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 NPC274441 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	130
0.1-0.2	2107
0.2-0.3	7540
0.3-0.4	5020
0.4-0.5	7814
0.5-0.6	7737
0.6-0.7	519
0.7-0.8	18
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	4

Similarity Score	Similarity Level	Natural Product ID
0.9921	High Similarity	NPC209195
0.9921	High Similarity	NPC13826
0.9528	High Similarity	NPC200555
0.9528	High Similarity	NPC196026
0.7933	Intermediate Similarity	NPC476580
0.7778	Intermediate Similarity	NPC57512
0.775	Intermediate Similarity	NPC4669
0.7403	Intermediate Similarity	NPC8337
0.7403	Intermediate Similarity	NPC85747
0.7403	Intermediate Similarity	NPC476579
0.7375	Intermediate Similarity	NPC306669
0.7312	Intermediate Similarity	NPC476569
0.7284	Intermediate Similarity	NPC471604
0.7123	Intermediate Similarity	NPC118419
0.7114	Intermediate Similarity	NPC113236
0.7114	Intermediate Similarity	NPC214036
0.7107	Intermediate Similarity	NPC190931
0.7095	Intermediate Similarity	NPC11147
0.7092	Intermediate Similarity	NPC298486
0.7081	Intermediate Similarity	NPC226428
0.7019	Intermediate Similarity	NPC106786
0.7	Intermediate Similarity	NPC470707
0.6994	Remote Similarity	NPC59567
0.698	Remote Similarity	NPC251454
0.698	Remote Similarity	NPC277042
0.698	Remote Similarity	NPC136330
0.698	Remote Similarity	NPC230698
0.698	Remote Similarity	NPC196609
0.698	Remote Similarity	NPC475828
0.698	Remote Similarity	NPC255817
0.698	Remote Similarity	NPC205178
0.698	Remote Similarity	NPC73883
0.6954	Remote Similarity	NPC231572
0.6951	Remote Similarity	NPC3375
0.6951	Remote Similarity	NPC255607
0.6933	Remote Similarity	NPC99078
0.6913	Remote Similarity	NPC167096
0.6887	Remote Similarity	NPC252107
0.6887	Remote Similarity	NPC193528
0.6887	Remote Similarity	NPC253429
0.6887	Remote Similarity	NPC220923
0.6855	Remote Similarity	NPC218575
0.6849	Remote Similarity	NPC172403
0.6848	Remote Similarity	NPC39103
0.6848	Remote Similarity	NPC2770
0.6846	Remote Similarity	NPC160692
0.6835	Remote Similarity	NPC268317
0.6807	Remote Similarity	NPC188120
0.6807	Remote Similarity	NPC53146
0.6807	Remote Similarity	NPC286790
0.68	Remote Similarity	NPC94280
0.68	Remote Similarity	NPC328419
0.68	Remote Similarity	NPC103947
0.68	Remote Similarity	NPC159150
0.68	Remote Similarity	NPC45783
0.68	Remote Similarity	NPC470441
0.68	Remote Similarity	NPC193673
0.6786	Remote Similarity	NPC120075
0.6783	Remote Similarity	NPC211992
0.6781	Remote Similarity	NPC218323
0.6768	Remote Similarity	NPC158900
0.6757	Remote Similarity	NPC262641
0.6755	Remote Similarity	NPC96406
0.6755	Remote Similarity	NPC138365
0.6753	Remote Similarity	NPC323204
0.6731	Remote Similarity	NPC244338
0.6728	Remote Similarity	NPC80129
0.6728	Remote Similarity	NPC187022
0.6711	Remote Similarity	NPC145446
0.6711	Remote Similarity	NPC137172
0.6689	Remote Similarity	NPC29650
0.6687	Remote Similarity	NPC13397
0.6667	Remote Similarity	NPC95366
0.6667	Remote Similarity	NPC280001
0.6667	Remote Similarity	NPC476567
0.6667	Remote Similarity	NPC217574
0.6667	Remote Similarity	NPC136860
0.6667	Remote Similarity	NPC128019
0.6667	Remote Similarity	NPC185738
0.6667	Remote Similarity	NPC248505
0.6645	Remote Similarity	NPC328750
0.6645	Remote Similarity	NPC213206
0.6645	Remote Similarity	NPC188163
0.6645	Remote Similarity	NPC474915
0.6644	Remote Similarity	NPC160193
0.6627	Remote Similarity	NPC473748
0.6626	Remote Similarity	NPC93593
0.6626	Remote Similarity	NPC169742
0.6625	Remote Similarity	NPC60538
0.6625	Remote Similarity	NPC207824
0.6624	Remote Similarity	NPC119569
0.6606	Remote Similarity	NPC118804
0.6584	Remote Similarity	NPC223125
0.6581	Remote Similarity	NPC314682
0.6566	Remote Similarity	NPC475780
0.6561	Remote Similarity	NPC473804
0.6543	Remote Similarity	NPC76213
0.6543	Remote Similarity	NPC277669
0.6543	Remote Similarity	NPC476568
0.6536	Remote Similarity	NPC180647
0.6531	Remote Similarity	NPC105513
0.6522	Remote Similarity	NPC44869
0.6519	Remote Similarity	NPC42383
0.6519	Remote Similarity	NPC294249
0.6513	Remote Similarity	NPC266425
0.651	Remote Similarity	NPC291847
0.6507	Remote Similarity	NPC286573
0.6507	Remote Similarity	NPC256167
0.6503	Remote Similarity	NPC223124
0.6503	Remote Similarity	NPC58661
0.6503	Remote Similarity	NPC277460
0.65	Remote Similarity	NPC210437
0.65	Remote Similarity	NPC476144
0.65	Remote Similarity	NPC106295
0.65	Remote Similarity	NPC16107
0.65	Remote Similarity	NPC51957
0.6497	Remote Similarity	NPC138438
0.6497	Remote Similarity	NPC908
0.6496	Remote Similarity	NPC97811
0.6494	Remote Similarity	NPC167944
0.6494	Remote Similarity	NPC469808
0.6494	Remote Similarity	NPC42793
0.6494	Remote Similarity	NPC231884
0.6494	Remote Similarity	NPC307682
0.649	Remote Similarity	NPC476570
0.649	Remote Similarity	NPC172673
0.6488	Remote Similarity	NPC475393
0.6486	Remote Similarity	NPC141739
0.6486	Remote Similarity	NPC136112
0.6486	Remote Similarity	NPC320242
0.6485	Remote Similarity	NPC126519
0.6485	Remote Similarity	NPC170503
0.6485	Remote Similarity	NPC203784
0.6483	Remote Similarity	NPC269843
0.6483	Remote Similarity	NPC109083
0.6483	Remote Similarity	NPC224814
0.6483	Remote Similarity	NPC60962
0.6483	Remote Similarity	NPC189844
0.6483	Remote Similarity	NPC14007
0.6478	Remote Similarity	NPC469978
0.6478	Remote Similarity	NPC130926
0.6467	Remote Similarity	NPC110313
0.6463	Remote Similarity	NPC477564
0.6463	Remote Similarity	NPC14005
0.6463	Remote Similarity	NPC13020
0.6463	Remote Similarity	NPC140359
0.6463	Remote Similarity	NPC2295
0.6463	Remote Similarity	NPC108957
0.6463	Remote Similarity	NPC217277
0.6463	Remote Similarity	NPC328267
0.6463	Remote Similarity	NPC226941
0.6463	Remote Similarity	NPC44642
0.646	Remote Similarity	NPC7467
0.6452	Remote Similarity	NPC225745
0.645	Remote Similarity	NPC121275
0.645	Remote Similarity	NPC284183
0.645	Remote Similarity	NPC4138
0.6447	Remote Similarity	NPC318862
0.6438	Remote Similarity	NPC2672
0.6433	Remote Similarity	NPC204546
0.6423	Remote Similarity	NPC186469
0.642	Remote Similarity	NPC469539
0.642	Remote Similarity	NPC298339
0.642	Remote Similarity	NPC469540
0.6407	Remote Similarity	NPC329640
0.6405	Remote Similarity	NPC239302
0.6405	Remote Similarity	NPC153453
0.6403	Remote Similarity	NPC179309
0.6402	Remote Similarity	NPC206372
0.6402	Remote Similarity	NPC203424
0.6402	Remote Similarity	NPC270811
0.6402	Remote Similarity	NPC471073
0.6398	Remote Similarity	NPC95075
0.6398	Remote Similarity	NPC144863
0.6398	Remote Similarity	NPC90844
0.6398	Remote Similarity	NPC253883
0.6383	Remote Similarity	NPC26524
0.638	Remote Similarity	NPC88249
0.638	Remote Similarity	NPC192768
0.638	Remote Similarity	NPC220858
0.638	Remote Similarity	NPC151895
0.638	Remote Similarity	NPC97221
0.6378	Remote Similarity	NPC206876
0.6375	Remote Similarity	NPC185838
0.637	Remote Similarity	NPC471877
0.6364	Remote Similarity	NPC292003
0.6364	Remote Similarity	NPC149285
0.6358	Remote Similarity	NPC476571
0.6358	Remote Similarity	NPC135538
0.6358	Remote Similarity	NPC428
0.6358	Remote Similarity	NPC246587
0.6358	Remote Similarity	NPC475959
0.6358	Remote Similarity	NPC24233
0.6358	Remote Similarity	NPC147390
0.6358	Remote Similarity	NPC472894
0.6358	Remote Similarity	NPC130941
0.6357	Remote Similarity	NPC21890
0.6353	Remote Similarity	NPC231198
0.6351	Remote Similarity	NPC18984
0.6351	Remote Similarity	NPC106659

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC274441 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	114
0.1-0.2	650
0.2-0.3	1254
0.3-0.4	2100
0.4-0.5	3039
0.5-0.6	1661
0.6-0.7	335
0.7-0.8	8
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7123	Intermediate Similarity	NPD3531	Approved
0.7123	Intermediate Similarity	NPD3532	Approved
0.7123	Intermediate Similarity	NPD3530	Approved
0.7107	Intermediate Similarity	NPD4585	Approved
0.7044	Intermediate Similarity	NPD3311	Phase 1
0.7044	Intermediate Similarity	NPD3312	Phase 1
0.7029	Intermediate Similarity	NPD1103	Approved
0.7029	Intermediate Similarity	NPD1102	Approved
0.698	Remote Similarity	NPD2492	Phase 1
0.6943	Remote Similarity	NPD6031	Approved
0.6943	Remote Similarity	NPD6030	Approved
0.6929	Remote Similarity	NPD1798	Approved
0.6929	Remote Similarity	NPD1797	Approved
0.6883	Remote Similarity	NPD2085	Suspended
0.6883	Remote Similarity	NPD2086	Clinical (unspecified phase)
0.6871	Remote Similarity	NPD3368	Phase 2
0.6867	Remote Similarity	NPD2653	Approved
0.6863	Remote Similarity	NPD1044	Clinical (unspecified phase)
0.6849	Remote Similarity	NPD2250	Discontinued
0.6812	Remote Similarity	NPD593	Approved
0.6812	Remote Similarity	NPD595	Approved
0.6803	Remote Similarity	NPD3537	Clinical (unspecified phase)
0.6728	Remote Similarity	NPD7298	Approved
0.6713	Remote Similarity	NPD155	Clinical (unspecified phase)
0.6711	Remote Similarity	NPD5718	Phase 2
0.671	Remote Similarity	NPD4162	Approved
0.671	Remote Similarity	NPD3060	Approved
0.6709	Remote Similarity	NPD3536	Discontinued
0.6689	Remote Similarity	NPD5752	Clinical (unspecified phase)
0.6688	Remote Similarity	NPD3281	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD5481	Discontinued
0.6667	Remote Similarity	NPD554	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD5536	Phase 2
0.6646	Remote Similarity	NPD3866	Clinical (unspecified phase)
0.6646	Remote Similarity	NPD5297	Approved
0.6645	Remote Similarity	NPD4664	Clinical (unspecified phase)
0.6644	Remote Similarity	NPD2669	Clinical (unspecified phase)
0.6643	Remote Similarity	NPD2554	Approved
0.6643	Remote Similarity	NPD2556	Approved
0.6604	Remote Similarity	NPD2335	Discontinued
0.6578	Remote Similarity	NPD4859	Phase 1
0.6573	Remote Similarity	NPD3049	Approved
0.6562	Remote Similarity	NPD1350	Approved
0.6562	Remote Similarity	NPD1351	Approved
0.6562	Remote Similarity	NPD1349	Approved
0.6562	Remote Similarity	NPD3647	Clinical (unspecified phase)
0.6558	Remote Similarity	NPD6029	Clinical (unspecified phase)
0.6558	Remote Similarity	NPD6028	Clinical (unspecified phase)
0.6556	Remote Similarity	NPD2245	Discovery
0.6533	Remote Similarity	NPD3179	Approved
0.6533	Remote Similarity	NPD3180	Approved
0.6533	Remote Similarity	NPD5163	Phase 2
0.6522	Remote Similarity	NPD3640	Phase 3
0.6522	Remote Similarity	NPD3641	Approved
0.6522	Remote Similarity	NPD3639	Approved
0.6513	Remote Similarity	NPD3142	Approved
0.6513	Remote Similarity	NPD3140	Approved
0.65	Remote Similarity	NPD1424	Approved
0.65	Remote Similarity	NPD4584	Approved
0.6494	Remote Similarity	NPD6896	Approved
0.6494	Remote Similarity	NPD6895	Approved
0.649	Remote Similarity	NPD3056	Clinical (unspecified phase)
0.6486	Remote Similarity	NPD1819	Approved
0.6486	Remote Similarity	NPD1794	Approved
0.6486	Remote Similarity	NPD1817	Approved
0.6486	Remote Similarity	NPD1818	Approved
0.6486	Remote Similarity	NPD1820	Approved
0.6481	Remote Similarity	NPD4124	Clinical (unspecified phase)
0.6463	Remote Similarity	NPD2429	Approved
0.6463	Remote Similarity	NPD5089	Approved
0.6463	Remote Similarity	NPD6385	Approved
0.6463	Remote Similarity	NPD5090	Approved
0.6463	Remote Similarity	NPD2428	Approved
0.6463	Remote Similarity	NPD6386	Approved
0.6458	Remote Similarity	NPD2594	Approved
0.6458	Remote Similarity	NPD2595	Approved
0.6458	Remote Similarity	NPD6382	Discontinued
0.6453	Remote Similarity	NPD2822	Clinical (unspecified phase)
0.6453	Remote Similarity	NPD2163	Approved
0.645	Remote Similarity	NPD6107	Approved
0.6446	Remote Similarity	NPD5978	Approved
0.6446	Remote Similarity	NPD5977	Approved
0.6434	Remote Similarity	NPD1408	Clinical (unspecified phase)
0.6433	Remote Similarity	NPD4598	Approved
0.6433	Remote Similarity	NPD7045	Clinical (unspecified phase)
0.6433	Remote Similarity	NPD4597	Approved
0.6425	Remote Similarity	NPD7235	Clinical (unspecified phase)
0.6424	Remote Similarity	NPD3164	Approved
0.6424	Remote Similarity	NPD3165	Approved
0.6424	Remote Similarity	NPD3166	Approved
0.6424	Remote Similarity	NPD4018	Clinical (unspecified phase)
0.6424	Remote Similarity	NPD3167	Approved
0.6423	Remote Similarity	NPD5373	Approved
0.6423	Remote Similarity	NPD5374	Approved
0.642	Remote Similarity	NPD3534	Clinical (unspecified phase)
0.642	Remote Similarity	NPD5976	Discontinued
0.6419	Remote Similarity	NPD7258	Clinical (unspecified phase)
0.641	Remote Similarity	NPD2239	Approved
0.641	Remote Similarity	NPD2240	Approved
0.6405	Remote Similarity	NPD3597	Clinical (unspecified phase)
0.6402	Remote Similarity	NPD4180	Approved
0.6402	Remote Similarity	NPD4179	Approved
0.6398	Remote Similarity	NPD4661	Approved
0.6398	Remote Similarity	NPD4662	Approved
0.6392	Remote Similarity	NPD5062	Approved
0.6392	Remote Similarity	NPD4237	Approved
0.6392	Remote Similarity	NPD4236	Phase 3
0.6392	Remote Similarity	NPD5061	Approved
0.6389	Remote Similarity	NPD7534	Approved
0.6389	Remote Similarity	NPD7533	Approved
0.6386	Remote Similarity	NPD3465	Clinical (unspecified phase)
0.6386	Remote Similarity	NPD2842	Clinical (unspecified phase)
0.6384	Remote Similarity	NPD6618	Phase 2
0.638	Remote Similarity	NPD3686	Approved
0.638	Remote Similarity	NPD3687	Approved
0.638	Remote Similarity	NPD5267	Discontinued
0.6378	Remote Similarity	NPD5457	Discontinued
0.6375	Remote Similarity	NPD6652	Clinical (unspecified phase)
0.6364	Remote Similarity	NPD6873	Phase 2
0.6364	Remote Similarity	NPD4205	Phase 3
0.6351	Remote Similarity	NPD4379	Clinical (unspecified phase)
0.6341	Remote Similarity	NPD2651	Approved
0.6341	Remote Similarity	NPD2649	Approved
0.6341	Remote Similarity	NPD789	Phase 2
0.634	Remote Similarity	NPD3162	Approved
0.634	Remote Similarity	NPD3163	Approved
0.6337	Remote Similarity	NPD7784	Clinical (unspecified phase)
0.6337	Remote Similarity	NPD2898	Approved
0.6335	Remote Similarity	NPD1774	Approved
0.6329	Remote Similarity	NPD1372	Clinical (unspecified phase)
0.6323	Remote Similarity	NPD3054	Approved
0.6323	Remote Similarity	NPD3052	Approved
0.6323	Remote Similarity	NPD2989	Phase 2
0.6323	Remote Similarity	NPD2986	Phase 2
0.6316	Remote Similarity	NPD5746	Approved
0.6316	Remote Similarity	NPD4166	Phase 2
0.6313	Remote Similarity	NPD4084	Clinical (unspecified phase)
0.6312	Remote Similarity	NPD5160	Discontinued
0.6312	Remote Similarity	NPD5241	Discontinued
0.631	Remote Similarity	NPD5019	Clinical (unspecified phase)
0.6309	Remote Similarity	NPD2922	Phase 1
0.6307	Remote Similarity	NPD7039	Approved
0.6307	Remote Similarity	NPD7038	Approved
0.6306	Remote Similarity	NPD3156	Discontinued
0.6306	Remote Similarity	NPD3454	Phase 3
0.6306	Remote Similarity	NPD3175	Clinical (unspecified phase)
0.6304	Remote Similarity	NPD1358	Approved
0.6303	Remote Similarity	NPD1337	Clinical (unspecified phase)
0.6301	Remote Similarity	NPD6720	Clinical (unspecified phase)
0.6301	Remote Similarity	NPD2667	Approved
0.6301	Remote Similarity	NPD2668	Approved
0.6291	Remote Similarity	NPD5266	Clinical (unspecified phase)
0.6291	Remote Similarity	NPD4993	Discontinued
0.6289	Remote Similarity	NPD5177	Phase 3
0.6287	Remote Similarity	NPD2978	Approved
0.6287	Remote Similarity	NPD2977	Approved
0.6286	Remote Similarity	NPD2673	Approved
0.6286	Remote Similarity	NPD2671	Approved
0.6282	Remote Similarity	NPD6111	Discontinued
0.6279	Remote Similarity	NPD4083	Discontinued
0.6276	Remote Similarity	NPD2486	Discontinued
0.6273	Remote Similarity	NPD3122	Phase 3
0.6272	Remote Similarity	NPD8031	Discontinued
0.6272	Remote Similarity	NPD1309	Phase 2
0.6272	Remote Similarity	NPD1307	Phase 2
0.6271	Remote Similarity	NPD3936	Clinical (unspecified phase)
0.6267	Remote Similarity	NPD4098	Discontinued
0.6267	Remote Similarity	NPD1770	Clinical (unspecified phase)
0.6266	Remote Similarity	NPD3656	Approved
0.6259	Remote Similarity	NPD3294	Phase 2
0.6259	Remote Similarity	NPD3447	Discontinued
0.625	Remote Similarity	NPD6063	Approved
0.625	Remote Similarity	NPD3977	Clinical (unspecified phase)
0.625	Remote Similarity	NPD6658	Clinical (unspecified phase)
0.625	Remote Similarity	NPD6297	Approved
0.6242	Remote Similarity	NPD2154	Approved
0.6242	Remote Similarity	NPD2156	Approved
0.6242	Remote Similarity	NPD2155	Approved
0.6242	Remote Similarity	NPD824	Approved
0.6242	Remote Similarity	NPD2312	Discontinued
0.6235	Remote Similarity	NPD5709	Phase 3
0.6235	Remote Similarity	NPD7598	Phase 2
0.6234	Remote Similarity	NPD1423	Approved
0.6234	Remote Similarity	NPD5745	Approved
0.6228	Remote Similarity	NPD1769	Discontinued
0.6226	Remote Similarity	NPD7153	Discontinued
0.6226	Remote Similarity	NPD2030	Discontinued
0.6225	Remote Similarity	NPD2987	Approved
0.6225	Remote Similarity	NPD2990	Approved
0.6221	Remote Similarity	NPD5183	Approved
0.6221	Remote Similarity	NPD5186	Approved
0.622	Remote Similarity	NPD6662	Clinical (unspecified phase)
0.622	Remote Similarity	NPD4727	Phase 1
0.6211	Remote Similarity	NPD2677	Approved
0.6211	Remote Similarity	NPD5307	Clinical (unspecified phase)
0.6207	Remote Similarity	NPD3366	Approved
0.6207	Remote Similarity	NPD3489	Phase 3
0.6203	Remote Similarity	NPD1422	Approved
0.6203	Remote Similarity	NPD1725	Approved
0.6199	Remote Similarity	NPD4666	Phase 3

Structure

NPC274441 OpenBabel07101719242D 25 28 0 0 0 0 0 0 0 0999 V2000 -6.0622 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 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 -5.1962 0.0000 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 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -1.5000 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 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -2.5000 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 -5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 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 -4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -6.9282 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 5 21 1 0 0 0 0 6 13 2 0 0 0 0 6 16 1 0 0 0 0 7 12 2 0 0 0 0 7 17 1 0 0 0 0 8 13 1 0 0 0 0 8 19 2 0 0 0 0 9 14 1 0 0 0 0 9 20 2 0 0 0 0 10 15 1 0 0 0 0 10 18 2 0 0 0 0 11 14 2 0 0 0 0 11 21 1 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 15 16 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 22 2 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 M CHG 1 21 1 M END $$$$

External Identifiers

PubChem CID	155189
ChEMBL	CHEMBL220527
ZINC

Physicochemical Properties

Molecular Weight:	338.14
ALogP:	-1.5606
MLogP:	3.11
XLogP:	0.706
# Rotatable Bonds:	6
Polar Surface Area:	49.2
# H-Bond Aceptor:	2
# H-Bond Donor:	1
# Rings:	4
# Heavy Atoms:	25

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