NPASS Natural Product

Natural Product: NPC49282

Natural Product ID:	NPC49282
Common Name:	1,3-Dimethoxy-2-Methoxymethylanthraquinone
IUPAC Name:	1,3-dimethoxy-2-(methoxymethyl)anthracene-9,10-dione
Synonyms:
Molecular Formula:	C18H16O5
Standard InCHIKey:	NZLSUGFWQJLVSV-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C18H16O5/c1-21-9-13-14(22-2)8-12-15(18(13)23-3)17(20)11-7-5-4-6-10(11)16(12)19/h4-8H,9H2,1-3H3
Canonical SMILES:	COCc1c(OC)cc2c(c1OC)C(=O)c1c(C2=O)cccc1
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
NPO1719	Coussarea macrophylla	Species	Rubiaceae	Eukaryota				PMID[12880304]

Biological Activity

Activity Type	# Activity
Others	1

Activity Type	# Activity
Organism	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT176	Organism	Artemia salina	Artemia salina	LC50	>	280	ppm	12852960

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 NPC49282 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	331
0.1-0.2	1311
0.2-0.3	2382
0.3-0.4	5993
0.4-0.5	7159
0.5-0.6	2599
0.6-0.7	4542
0.7-0.8	4321
0.8-0.85	1718
0.85-0.9	485
0.9-0.95	44
0.95-1	4

Similarity Score	Similarity Level	Natural Product ID
0.9855	High Similarity	NPC167663
0.9514	High Similarity	NPC290954
0.9514	High Similarity	NPC470568
0.9514	High Similarity	NPC255641
0.9448	High Similarity	NPC470569
0.9441	High Similarity	NPC245584
0.9441	High Similarity	NPC190648
0.9441	High Similarity	NPC289042
0.9441	High Similarity	NPC118027
0.9441	High Similarity	NPC56433
0.9441	High Similarity	NPC312929
0.9441	High Similarity	NPC126767
0.9384	High Similarity	NPC154683
0.9384	High Similarity	NPC40356
0.9379	High Similarity	NPC147735
0.9379	High Similarity	NPC474660
0.9375	High Similarity	NPC472056
0.932	High Similarity	NPC208806
0.9296	High Similarity	NPC277369
0.9296	High Similarity	NPC215451
0.9257	High Similarity	NPC66508
0.9257	High Similarity	NPC226656
0.9247	High Similarity	NPC294646
0.9247	High Similarity	NPC473466
0.9231	High Similarity	NPC21599
0.9231	High Similarity	NPC193703
0.9231	High Similarity	NPC19896
0.9231	High Similarity	NPC189650
0.922	High Similarity	NPC109007
0.9203	High Similarity	NPC1249
0.92	High Similarity	NPC324736
0.9178	High Similarity	NPC329933
0.9172	High Similarity	NPC34802
0.9167	High Similarity	NPC34482
0.9103	High Similarity	NPC470570
0.9097	High Similarity	NPC48762
0.9091	High Similarity	NPC49108
0.9065	High Similarity	NPC223354
0.906	High Similarity	NPC107109
0.9054	High Similarity	NPC474417
0.9054	High Similarity	NPC149526
0.9054	High Similarity	NPC478148
0.9034	High Similarity	NPC478019
0.9028	High Similarity	NPC84266
0.9021	High Similarity	NPC171094
0.9007	High Similarity	NPC199463
0.9007	High Similarity	NPC37543
0.9007	High Similarity	NPC178976
0.8993	High Similarity	NPC182428
0.898	High Similarity	NPC2569
0.898	High Similarity	NPC172329
0.898	High Similarity	NPC472841
0.8973	High Similarity	NPC163846
0.8973	High Similarity	NPC473927
0.8973	High Similarity	NPC225173
0.8966	High Similarity	NPC475201
0.8958	High Similarity	NPC55832
0.8958	High Similarity	NPC26051
0.8958	High Similarity	NPC94076
0.8958	High Similarity	NPC182255
0.8958	High Similarity	NPC52789
0.8958	High Similarity	NPC268204
0.8951	High Similarity	NPC472366
0.894	High Similarity	NPC77807
0.894	High Similarity	NPC5379
0.894	High Similarity	NPC14561
0.8933	High Similarity	NPC214632
0.8933	High Similarity	NPC329844
0.8933	High Similarity	NPC93552
0.8933	High Similarity	NPC169990
0.8933	High Similarity	NPC210942
0.8926	High Similarity	NPC474414
0.8926	High Similarity	NPC232645
0.8926	High Similarity	NPC230848
0.8926	High Similarity	NPC72958
0.8919	High Similarity	NPC10027
0.8919	High Similarity	NPC97028
0.8919	High Similarity	NPC65775
0.8919	High Similarity	NPC158338
0.8919	High Similarity	NPC100985
0.8919	High Similarity	NPC80370
0.8919	High Similarity	NPC97029
0.8919	High Similarity	NPC65589
0.8919	High Similarity	NPC288036
0.8912	High Similarity	NPC474999
0.8912	High Similarity	NPC125801
0.8904	High Similarity	NPC476055
0.8897	High Similarity	NPC476054
0.8889	High Similarity	NPC219917
0.8889	High Similarity	NPC259166
0.8889	High Similarity	NPC144118
0.8889	High Similarity	NPC80962
0.8889	High Similarity	NPC213659
0.8889	High Similarity	NPC326109
0.8889	High Similarity	NPC472052
0.8889	High Similarity	NPC172250
0.8889	High Similarity	NPC204985
0.8889	High Similarity	NPC48624
0.8889	High Similarity	NPC470342
0.8889	High Similarity	NPC215311
0.8889	High Similarity	NPC472060
0.8889	High Similarity	NPC253822
0.8889	High Similarity	NPC101366
0.8882	High Similarity	NPC263483
0.8881	High Similarity	NPC242994
0.8881	High Similarity	NPC138099
0.8881	High Similarity	NPC1268
0.8873	High Similarity	NPC254741
0.8867	High Similarity	NPC87708
0.8859	High Similarity	NPC202595
0.8851	High Similarity	NPC27221
0.8851	High Similarity	NPC476058
0.8851	High Similarity	NPC7025
0.8851	High Similarity	NPC256672
0.8844	High Similarity	NPC300540
0.8841	High Similarity	NPC57552
0.8841	High Similarity	NPC211120
0.8836	High Similarity	NPC470932
0.8831	High Similarity	NPC311740
0.8828	High Similarity	NPC40118
0.8828	High Similarity	NPC185607
0.8828	High Similarity	NPC135524
0.8828	High Similarity	NPC469404
0.8828	High Similarity	NPC232021
0.8828	High Similarity	NPC126534
0.8819	High Similarity	NPC295384
0.8819	High Similarity	NPC181560
0.8819	High Similarity	NPC477956
0.8819	High Similarity	NPC11566
0.8819	High Similarity	NPC169452
0.8819	High Similarity	NPC283429
0.8819	High Similarity	NPC109232
0.8811	High Similarity	NPC259685
0.8811	High Similarity	NPC472419
0.8808	High Similarity	NPC135522
0.88	High Similarity	NPC132990
0.88	High Similarity	NPC46882
0.88	High Similarity	NPC258249
0.8784	High Similarity	NPC22005
0.8784	High Similarity	NPC7943
0.8784	High Similarity	NPC52106
0.8784	High Similarity	NPC123202
0.8776	High Similarity	NPC28632
0.8776	High Similarity	NPC179970
0.8774	High Similarity	NPC108767
0.8767	High Similarity	NPC297600
0.8767	High Similarity	NPC53016
0.8767	High Similarity	NPC3732
0.8766	High Similarity	NPC84571
0.8766	High Similarity	NPC470810
0.8766	High Similarity	NPC284495
0.8759	High Similarity	NPC149780
0.8759	High Similarity	NPC265178
0.8759	High Similarity	NPC11056
0.8759	High Similarity	NPC204045
0.8759	High Similarity	NPC305845
0.8758	High Similarity	NPC474637
0.8758	High Similarity	NPC201127
0.8758	High Similarity	NPC96342
0.8758	High Similarity	NPC212967
0.8758	High Similarity	NPC164110
0.8758	High Similarity	NPC44199
0.8758	High Similarity	NPC246647
0.875	High Similarity	NPC243528
0.875	High Similarity	NPC55162
0.875	High Similarity	NPC12175
0.875	High Similarity	NPC21350
0.875	High Similarity	NPC251681
0.875	High Similarity	NPC90665
0.875	High Similarity	NPC278323
0.875	High Similarity	NPC472368
0.875	High Similarity	NPC279668
0.875	High Similarity	NPC223336
0.875	High Similarity	NPC309154
0.8742	High Similarity	NPC164912
0.8742	High Similarity	NPC113608
0.8742	High Similarity	NPC312338
0.8742	High Similarity	NPC180944
0.8742	High Similarity	NPC470338
0.8742	High Similarity	NPC470340
0.8742	High Similarity	NPC470337
0.8742	High Similarity	NPC51824
0.8742	High Similarity	NPC149889
0.8742	High Similarity	NPC268992
0.8741	High Similarity	NPC476333
0.8741	High Similarity	NPC41461
0.8741	High Similarity	NPC25287
0.8741	High Similarity	NPC471905
0.8741	High Similarity	NPC66349
0.8741	High Similarity	NPC473391
0.8741	High Similarity	NPC477244
0.8741	High Similarity	NPC150399
0.8741	High Similarity	NPC249606
0.8741	High Similarity	NPC472367
0.8741	High Similarity	NPC274109
0.8741	High Similarity	NPC186838
0.8741	High Similarity	NPC12165
0.8741	High Similarity	NPC477242
0.8741	High Similarity	NPC472364
0.8741	High Similarity	NPC477243

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC49282 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	345
0.1-0.2	995
0.2-0.3	1332
0.3-0.4	2526
0.4-0.5	2104
0.5-0.6	1154
0.6-0.7	498
0.7-0.8	172
0.8-0.85	28
0.85-0.9	7
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8808	High Similarity	NPD7819	Suspended
0.8741	High Similarity	NPD2796	Approved
0.8671	High Similarity	NPD1509	Clinical (unspecified phase)
0.8654	High Similarity	NPD6232	Discontinued
0.8608	High Similarity	NPD7473	Discontinued
0.8542	High Similarity	NPD1510	Phase 2
0.8531	High Similarity	NPD1607	Approved
0.8471	Intermediate Similarity	NPD6959	Discontinued
0.8408	Intermediate Similarity	NPD5494	Approved
0.84	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.84	Intermediate Similarity	NPD2532	Approved
0.84	Intermediate Similarity	NPD2534	Approved
0.84	Intermediate Similarity	NPD2533	Approved
0.8392	Intermediate Similarity	NPD1240	Approved
0.8323	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.8312	Intermediate Similarity	NPD7411	Suspended
0.8301	Intermediate Similarity	NPD3226	Approved
0.8278	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.8269	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.8247	Intermediate Similarity	NPD4380	Phase 2
0.8247	Intermediate Similarity	NPD6599	Discontinued
0.8243	Intermediate Similarity	NPD1549	Phase 2
0.8205	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8176	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.8176	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.8163	Intermediate Similarity	NPD3748	Approved
0.8121	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.8092	Intermediate Similarity	NPD6799	Approved
0.8092	Intermediate Similarity	NPD7390	Discontinued
0.8054	Intermediate Similarity	NPD2346	Discontinued
0.8052	Intermediate Similarity	NPD920	Approved
0.805	Intermediate Similarity	NPD7075	Discontinued
0.8049	Intermediate Similarity	NPD5844	Phase 1
0.8025	Intermediate Similarity	NPD1934	Approved
0.8025	Intermediate Similarity	NPD6801	Discontinued
0.7987	Intermediate Similarity	NPD3882	Suspended
0.7987	Intermediate Similarity	NPD2935	Discontinued
0.7987	Intermediate Similarity	NPD7768	Phase 2
0.7975	Intermediate Similarity	NPD2801	Approved
0.7975	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7947	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7947	Intermediate Similarity	NPD1243	Approved
0.7943	Intermediate Similarity	NPD3972	Approved
0.7937	Intermediate Similarity	NPD3749	Approved
0.7935	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7925	Intermediate Similarity	NPD3817	Phase 2
0.7922	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7914	Intermediate Similarity	NPD3926	Phase 2
0.7914	Intermediate Similarity	NPD1651	Approved
0.7908	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7902	Intermediate Similarity	NPD1470	Approved
0.7895	Intermediate Similarity	NPD3750	Approved
0.7857	Intermediate Similarity	NPD1511	Approved
0.7815	Intermediate Similarity	NPD1471	Phase 3
0.7803	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.78	Intermediate Similarity	NPD2799	Discontinued
0.7791	Intermediate Similarity	NPD1247	Approved
0.7778	Intermediate Similarity	NPD919	Approved
0.7778	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7758	Intermediate Similarity	NPD6166	Phase 2
0.7758	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7758	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7756	Intermediate Similarity	NPD1512	Approved
0.7748	Intermediate Similarity	NPD5404	Approved
0.7748	Intermediate Similarity	NPD1551	Phase 2
0.7748	Intermediate Similarity	NPD5408	Approved
0.7748	Intermediate Similarity	NPD5405	Approved
0.7748	Intermediate Similarity	NPD5406	Approved
0.7744	Intermediate Similarity	NPD5711	Approved
0.7744	Intermediate Similarity	NPD5710	Approved
0.7724	Intermediate Similarity	NPD2798	Approved
0.7716	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7712	Intermediate Similarity	NPD2800	Approved
0.7708	Intermediate Similarity	NPD1876	Approved
0.7692	Intermediate Similarity	NPD6559	Discontinued
0.7667	Intermediate Similarity	NPD6651	Approved
0.7665	Intermediate Similarity	NPD3818	Discontinued
0.7662	Intermediate Similarity	NPD7003	Approved
0.7654	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7651	Intermediate Similarity	NPD943	Approved
0.7635	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7633	Intermediate Similarity	NPD5953	Discontinued
0.7632	Intermediate Similarity	NPD6100	Approved
0.7632	Intermediate Similarity	NPD6099	Approved
0.7622	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7622	Intermediate Similarity	NPD1281	Approved
0.7622	Intermediate Similarity	NPD1201	Approved
0.7619	Intermediate Similarity	NPD6832	Phase 2
0.761	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.761	Intermediate Similarity	NPD7458	Discontinued
0.7597	Intermediate Similarity	NPD2654	Approved
0.7593	Intermediate Similarity	NPD5402	Approved
0.7582	Intermediate Similarity	NPD2344	Approved
0.756	Intermediate Similarity	NPD7893	Clinical (unspecified phase)
0.7548	Intermediate Similarity	NPD4628	Phase 3
0.7535	Intermediate Similarity	NPD5691	Approved
0.7533	Intermediate Similarity	NPD2979	Phase 3
0.753	Intermediate Similarity	NPD7229	Phase 3
0.7517	Intermediate Similarity	NPD2313	Discontinued
0.7515	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD6779	Approved
0.75	Intermediate Similarity	NPD6781	Approved
0.75	Intermediate Similarity	NPD6777	Approved
0.75	Intermediate Similarity	NPD6782	Approved
0.75	Intermediate Similarity	NPD6780	Approved
0.75	Intermediate Similarity	NPD6778	Approved
0.75	Intermediate Similarity	NPD6776	Approved
0.7486	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7484	Intermediate Similarity	NPD5403	Approved
0.7483	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7471	Intermediate Similarity	NPD7074	Phase 3
0.7469	Intermediate Similarity	NPD37	Approved
0.7468	Intermediate Similarity	NPD5401	Approved
0.7466	Intermediate Similarity	NPD1283	Approved
0.745	Intermediate Similarity	NPD4625	Phase 3
0.7442	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7436	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7412	Intermediate Similarity	NPD7054	Approved
0.7412	Intermediate Similarity	NPD7286	Phase 2
0.7403	Intermediate Similarity	NPD2438	Suspended
0.74	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7399	Intermediate Similarity	NPD8313	Approved
0.7399	Intermediate Similarity	NPD8312	Approved
0.7389	Intermediate Similarity	NPD2309	Approved
0.7377	Intermediate Similarity	NPD7697	Approved
0.7377	Intermediate Similarity	NPD7435	Discontinued
0.7377	Intermediate Similarity	NPD7698	Approved
0.7377	Intermediate Similarity	NPD7696	Phase 3
0.7368	Intermediate Similarity	NPD7472	Approved
0.7366	Intermediate Similarity	NPD8151	Discontinued
0.7361	Intermediate Similarity	NPD4626	Approved
0.7358	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7358	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7353	Intermediate Similarity	NPD3751	Discontinued
0.7353	Intermediate Similarity	NPD7177	Discontinued
0.7338	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7337	Intermediate Similarity	NPD7870	Phase 2
0.7337	Intermediate Similarity	NPD7871	Phase 2
0.7333	Intermediate Similarity	NPD4965	Approved
0.7333	Intermediate Similarity	NPD4967	Phase 2
0.7333	Intermediate Similarity	NPD4966	Approved
0.7326	Intermediate Similarity	NPD6797	Phase 2
0.7317	Intermediate Similarity	NPD1465	Phase 2
0.7312	Intermediate Similarity	NPD6273	Approved
0.7308	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7303	Intermediate Similarity	NPD4307	Phase 2
0.729	Intermediate Similarity	NPD2531	Phase 2
0.7285	Intermediate Similarity	NPD3764	Approved
0.7283	Intermediate Similarity	NPD7251	Discontinued
0.7278	Intermediate Similarity	NPD5242	Approved
0.7273	Intermediate Similarity	NPD8150	Discontinued
0.7267	Intermediate Similarity	NPD4908	Phase 1
0.7262	Intermediate Similarity	NPD7199	Phase 2
0.7256	Intermediate Similarity	NPD6279	Approved
0.7256	Intermediate Similarity	NPD6280	Approved
0.7253	Intermediate Similarity	NPD8285	Discontinued
0.7246	Intermediate Similarity	NPD6234	Discontinued
0.7241	Intermediate Similarity	NPD3412	Clinical (unspecified phase)
0.7241	Intermediate Similarity	NPD7808	Phase 3
0.7241	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7241	Intermediate Similarity	NPD17	Approved
0.7225	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7222	Intermediate Similarity	NPD6535	Approved
0.7222	Intermediate Similarity	NPD6534	Approved
0.7219	Intermediate Similarity	NPD3787	Discontinued
0.7219	Intermediate Similarity	NPD7701	Phase 2
0.7181	Intermediate Similarity	NPD3266	Approved
0.7181	Intermediate Similarity	NPD3267	Approved
0.7176	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7169	Intermediate Similarity	NPD5616	Clinical (unspecified phase)
0.7169	Intermediate Similarity	NPD4288	Approved
0.7143	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD1933	Approved
0.7143	Intermediate Similarity	NPD7874	Approved
0.7143	Intermediate Similarity	NPD230	Phase 1
0.7135	Intermediate Similarity	NPD6823	Phase 2
0.7134	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7133	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.7124	Intermediate Similarity	NPD8032	Phase 2
0.7118	Intermediate Similarity	NPD6808	Phase 2
0.7115	Intermediate Similarity	NPD4308	Phase 3
0.7113	Intermediate Similarity	NPD1241	Discontinued
0.7108	Intermediate Similarity	NPD5760	Phase 2
0.7108	Intermediate Similarity	NPD5761	Phase 2
0.7105	Intermediate Similarity	NPD7801	Approved
0.7104	Intermediate Similarity	NPD7699	Phase 2
0.7104	Intermediate Similarity	NPD7700	Phase 2
0.7095	Intermediate Similarity	NPD1608	Approved
0.7091	Intermediate Similarity	NPD5890	Approved
0.7091	Intermediate Similarity	NPD5889	Approved
0.7083	Intermediate Similarity	NPD405	Clinical (unspecified phase)
0.7081	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7079	Intermediate Similarity	NPD8434	Phase 2
0.7067	Intermediate Similarity	NPD1203	Approved
0.7063	Intermediate Similarity	NPD3295	Clinical (unspecified phase)
0.7059	Intermediate Similarity	NPD3268	Approved
0.7059	Intermediate Similarity	NPD411	Approved
0.7044	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7035	Intermediate Similarity	NPD2403	Approved
0.7034	Intermediate Similarity	NPD5536	Phase 2

Structure

NPC49282 OpenBabel07101718292D 23 25 0 0 0 0 0 0 0 0999 V2000 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 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 4.3301 1.5000 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 3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 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 -1.7321 -0.0000 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 2.5981 0.5000 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 -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 1.7321 2.0000 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 0.0000 -0.0000 0.0000 C 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 1.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 10 2 0 0 0 0 7 11 2 0 0 0 0 8 12 2 0 0 0 0 8 14 1 0 0 0 0 9 13 1 0 0 0 0 9 21 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 22 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 16 19 2 0 0 0 0 17 20 2 0 0 0 0 18 23 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	11301411
ChEMBL	CHEMBL457952
ZINC

Physicochemical Properties

Molecular Weight:	312.10
ALogP:	-0.6714
MLogP:	2.89
XLogP:	2.263
# Rotatable Bonds:	7
Polar Surface Area:	61.83
# H-Bond Aceptor:	3
# H-Bond Donor:	0
# Rings:	3
# Heavy Atoms:	23

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