NPASS Natural Product

Natural Product: NPC470107

Natural Product ID:	NPC470107
Common Name:	Methyl 3,8-Dihydroxy-9-Oxoxanthene-1-Carboxylate
IUPAC Name:	methyl 3,8-dihydroxy-9-oxoxanthene-1-carboxylate
Synonyms:
Molecular Formula:	C15H10O6
Standard InCHIKey:	YBQTVIMCHXORHO-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C15H10O6/c1-20-15(19)8-5-7(16)6-11-12(8)14(18)13-9(17)3-2-4-10(13)21-11/h2-6,16-17H,1H3
Canonical SMILES:	COC(=O)c1cc(O)cc2c1c(=O)c1c(o2)cccc1O
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
NPO33247	microdiplodia sp.	Species	Botryosphaeriaceae	Eukaryota				PMID[21244021]

Biological Activity

Activity Type	# Activity
MIC	1
Others	1

Activity Type	# Activity
Organism	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1465	Organism	Legionella pneumophila	Legionella pneumophila	MIC	=	1000	ug/ml	19811923
NPT1231	Organism	Microbotryum violaceum	Microbotryum violaceum	IZ	=	6	mm	24467317

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 NPC470107 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	288
0.1-0.2	1231
0.2-0.3	2445
0.3-0.4	5403
0.4-0.5	7424
0.5-0.6	2694
0.6-0.7	3772
0.7-0.8	4015
0.8-0.85	2229
0.85-0.9	1313
0.9-0.95	74
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9724	High Similarity	NPC295036
0.9448	High Similarity	NPC267509
0.9392	High Similarity	NPC39819
0.9388	High Similarity	NPC70764
0.9379	High Similarity	NPC131766
0.9379	High Similarity	NPC32470
0.9375	High Similarity	NPC310340
0.9371	High Similarity	NPC275734
0.932	High Similarity	NPC172329
0.932	High Similarity	NPC2569
0.9247	High Similarity	NPC184649
0.9247	High Similarity	NPC303185
0.9247	High Similarity	NPC134621
0.9241	High Similarity	NPC169479
0.9241	High Similarity	NPC159855
0.9236	High Similarity	NPC220106
0.92	High Similarity	NPC474843
0.92	High Similarity	NPC281272
0.9195	High Similarity	NPC202595
0.9195	High Similarity	NPC227122
0.9184	High Similarity	NPC299011
0.9184	High Similarity	NPC237208
0.9178	High Similarity	NPC66404
0.9178	High Similarity	NPC19896
0.9178	High Similarity	NPC113770
0.9178	High Similarity	NPC95123
0.9172	High Similarity	NPC250755
0.9172	High Similarity	NPC49108
0.9172	High Similarity	NPC105648
0.9133	High Similarity	NPC115324
0.9133	High Similarity	NPC227166
0.9128	High Similarity	NPC266499
0.9128	High Similarity	NPC65775
0.9128	High Similarity	NPC10027
0.9116	High Similarity	NPC29577
0.9116	High Similarity	NPC311144
0.911	High Similarity	NPC73028
0.911	High Similarity	NPC202981
0.9103	High Similarity	NPC145673
0.9103	High Similarity	NPC182421
0.9085	High Similarity	NPC263483
0.9073	High Similarity	NPC207624
0.9073	High Similarity	NPC154683
0.9073	High Similarity	NPC41326
0.9073	High Similarity	NPC40356
0.9073	High Similarity	NPC217447
0.9067	High Similarity	NPC325983
0.9067	High Similarity	NPC194379
0.9067	High Similarity	NPC60413
0.906	High Similarity	NPC37135
0.906	High Similarity	NPC39195
0.906	High Similarity	NPC153417
0.906	High Similarity	NPC186397
0.9054	High Similarity	NPC196114
0.9034	High Similarity	NPC254994
0.9034	High Similarity	NPC155205
0.9034	High Similarity	NPC316480
0.9021	High Similarity	NPC239495
0.9021	High Similarity	NPC9985
0.902	High Similarity	NPC146211
0.9013	High Similarity	NPC280530
0.9013	High Similarity	NPC95842
0.9013	High Similarity	NPC178964
0.9007	High Similarity	NPC23668
0.9007	High Similarity	NPC149614
0.9007	High Similarity	NPC193976
0.9007	High Similarity	NPC58668
0.9007	High Similarity	NPC202157
0.9007	High Similarity	NPC106372
0.9	High Similarity	NPC291049
0.9	High Similarity	NPC6923
0.9	High Similarity	NPC4423
0.9	High Similarity	NPC77325
0.9	High Similarity	NPC233267
0.9	High Similarity	NPC223988
0.8993	High Similarity	NPC56433
0.8993	High Similarity	NPC126767
0.8993	High Similarity	NPC22005
0.8993	High Similarity	NPC71055
0.8993	High Similarity	NPC259632
0.8993	High Similarity	NPC308200
0.8993	High Similarity	NPC7943
0.8993	High Similarity	NPC118027
0.8993	High Similarity	NPC12305
0.8993	High Similarity	NPC289042
0.8993	High Similarity	NPC245584
0.8993	High Similarity	NPC190648
0.8993	High Similarity	NPC123202
0.8993	High Similarity	NPC312929
0.8987	High Similarity	NPC234331
0.8986	High Similarity	NPC312789
0.8986	High Similarity	NPC469764
0.898	High Similarity	NPC472006
0.898	High Similarity	NPC469542
0.8973	High Similarity	NPC90411
0.8968	High Similarity	NPC115432
0.8968	High Similarity	NPC260296
0.8966	High Similarity	NPC99333
0.8966	High Similarity	NPC329225
0.8966	High Similarity	NPC18457
0.8966	High Similarity	NPC147686
0.8966	High Similarity	NPC280284
0.8966	High Similarity	NPC188947
0.8966	High Similarity	NPC472460
0.8958	High Similarity	NPC135837
0.8954	High Similarity	NPC20541
0.8954	High Similarity	NPC31018
0.8954	High Similarity	NPC148938
0.8954	High Similarity	NPC67396
0.8954	High Similarity	NPC255807
0.8954	High Similarity	NPC99199
0.8951	High Similarity	NPC182496
0.8951	High Similarity	NPC180905
0.8947	High Similarity	NPC273483
0.8947	High Similarity	NPC175978
0.8947	High Similarity	NPC142308
0.8947	High Similarity	NPC271681
0.894	High Similarity	NPC255641
0.894	High Similarity	NPC62042
0.894	High Similarity	NPC120105
0.894	High Similarity	NPC474660
0.894	High Similarity	NPC101957
0.894	High Similarity	NPC119929
0.894	High Similarity	NPC179183
0.894	High Similarity	NPC309979
0.894	High Similarity	NPC29231
0.894	High Similarity	NPC290954
0.894	High Similarity	NPC307780
0.894	High Similarity	NPC267117
0.894	High Similarity	NPC147735
0.894	High Similarity	NPC294646
0.894	High Similarity	NPC151473
0.8933	High Similarity	NPC35150
0.8933	High Similarity	NPC216624
0.8933	High Similarity	NPC27221
0.8933	High Similarity	NPC256672
0.8933	High Similarity	NPC7025
0.8933	High Similarity	NPC145467
0.8933	High Similarity	NPC106328
0.8933	High Similarity	NPC105415
0.8926	High Similarity	NPC260946
0.8926	High Similarity	NPC225173
0.8926	High Similarity	NPC469758
0.8926	High Similarity	NPC290133
0.8926	High Similarity	NPC187282
0.8926	High Similarity	NPC163846
0.8926	High Similarity	NPC24136
0.8926	High Similarity	NPC107625
0.8926	High Similarity	NPC472033
0.8926	High Similarity	NPC477955
0.8924	High Similarity	NPC29160
0.8919	High Similarity	NPC166138
0.8919	High Similarity	NPC106985
0.8919	High Similarity	NPC475201
0.8919	High Similarity	NPC470216
0.8919	High Similarity	NPC18585
0.8917	High Similarity	NPC300984
0.8917	High Similarity	NPC474350
0.8912	High Similarity	NPC3188
0.891	High Similarity	NPC303565
0.8904	High Similarity	NPC329203
0.8904	High Similarity	NPC150648
0.8904	High Similarity	NPC222342
0.8904	High Similarity	NPC265871
0.8904	High Similarity	NPC261234
0.8904	High Similarity	NPC274784
0.8904	High Similarity	NPC310135
0.8904	High Similarity	NPC225153
0.8904	High Similarity	NPC20709
0.8903	High Similarity	NPC244750
0.8897	High Similarity	NPC275055
0.8897	High Similarity	NPC296490
0.8897	High Similarity	NPC84585
0.8897	High Similarity	NPC13768
0.8897	High Similarity	NPC287246
0.8897	High Similarity	NPC12296
0.8897	High Similarity	NPC79943
0.8897	High Similarity	NPC32441
0.8897	High Similarity	NPC212767
0.8897	High Similarity	NPC476480
0.8897	High Similarity	NPC228661
0.8897	High Similarity	NPC250266
0.8897	High Similarity	NPC266597
0.8897	High Similarity	NPC290291
0.8897	High Similarity	NPC243083
0.8897	High Similarity	NPC295261
0.8897	High Similarity	NPC107586
0.8896	High Similarity	NPC13879
0.8896	High Similarity	NPC227062
0.8896	High Similarity	NPC24640
0.8889	High Similarity	NPC235333
0.8889	High Similarity	NPC242712
0.8889	High Similarity	NPC88645
0.8889	High Similarity	NPC214632
0.8889	High Similarity	NPC206238
0.8889	High Similarity	NPC167091
0.8889	High Similarity	NPC271779
0.8889	High Similarity	NPC89474
0.8889	High Similarity	NPC292214
0.8889	High Similarity	NPC135522

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC470107 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	302
0.1-0.2	919
0.2-0.3	1530
0.3-0.4	2460
0.4-0.5	1998
0.5-0.6	1207
0.6-0.7	486
0.7-0.8	191
0.8-0.85	43
0.85-0.9	24
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9139	High Similarity	NPD7819	Suspended
0.8966	High Similarity	NPD970	Clinical (unspecified phase)
0.8966	High Similarity	NPD1549	Phase 2
0.8897	High Similarity	NPD1550	Clinical (unspecified phase)
0.8897	High Similarity	NPD1552	Clinical (unspecified phase)
0.8844	High Similarity	NPD3750	Approved
0.8839	High Similarity	NPD3749	Approved
0.8759	High Similarity	NPD1510	Phase 2
0.8741	High Similarity	NPD1240	Approved
0.8733	High Similarity	NPD4378	Clinical (unspecified phase)
0.8701	High Similarity	NPD1934	Approved
0.8667	High Similarity	NPD1511	Approved
0.8645	High Similarity	NPD2393	Clinical (unspecified phase)
0.8636	High Similarity	NPD7411	Suspended
0.8627	High Similarity	NPD3226	Approved
0.8621	High Similarity	NPD1607	Approved
0.8616	High Similarity	NPD6232	Discontinued
0.8599	High Similarity	NPD7075	Discontinued
0.8571	High Similarity	NPD7473	Discontinued
0.8553	High Similarity	NPD1512	Approved
0.8526	High Similarity	NPD2801	Approved
0.8526	High Similarity	NPD7096	Clinical (unspecified phase)
0.8526	High Similarity	NPD1465	Phase 2
0.8514	High Similarity	NPD2346	Discontinued
0.8503	High Similarity	NPD3748	Approved
0.8487	Intermediate Similarity	NPD2534	Approved
0.8487	Intermediate Similarity	NPD2533	Approved
0.8487	Intermediate Similarity	NPD2532	Approved
0.8446	Intermediate Similarity	NPD1551	Phase 2
0.8446	Intermediate Similarity	NPD2796	Approved
0.8438	Intermediate Similarity	NPD6959	Discontinued
0.8421	Intermediate Similarity	NPD6799	Approved
0.8418	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8395	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.8378	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.8366	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.8365	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.8354	Intermediate Similarity	NPD3817	Phase 2
0.8354	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.8333	Intermediate Similarity	NPD4380	Phase 2
0.8333	Intermediate Similarity	NPD6599	Discontinued
0.8322	Intermediate Similarity	NPD2935	Discontinued
0.8302	Intermediate Similarity	NPD7768	Phase 2
0.8302	Intermediate Similarity	NPD3882	Suspended
0.8258	Intermediate Similarity	NPD920	Approved
0.8242	Intermediate Similarity	NPD5844	Phase 1
0.8228	Intermediate Similarity	NPD6801	Discontinued
0.8224	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.8182	Intermediate Similarity	NPD3818	Discontinued
0.8171	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.8171	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.8171	Intermediate Similarity	NPD6166	Phase 2
0.8158	Intermediate Similarity	NPD2800	Approved
0.8158	Intermediate Similarity	NPD1243	Approved
0.8158	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.8148	Intermediate Similarity	NPD5494	Approved
0.8146	Intermediate Similarity	NPD2344	Approved
0.8133	Intermediate Similarity	NPD2799	Discontinued
0.8129	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.8125	Intermediate Similarity	NPD1203	Approved
0.8125	Intermediate Similarity	NPD5402	Approved
0.8095	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.8095	Intermediate Similarity	NPD2313	Discontinued
0.8084	Intermediate Similarity	NPD7074	Phase 3
0.8047	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.8036	Intermediate Similarity	NPD5953	Discontinued
0.8024	Intermediate Similarity	NPD7054	Approved
0.8	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7988	Intermediate Similarity	NPD6559	Discontinued
0.7987	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7987	Intermediate Similarity	NPD943	Approved
0.7976	Intermediate Similarity	NPD7472	Approved
0.7961	Intermediate Similarity	NPD6100	Approved
0.7961	Intermediate Similarity	NPD6099	Approved
0.7939	Intermediate Similarity	NPD5711	Approved
0.7939	Intermediate Similarity	NPD5710	Approved
0.7935	Intermediate Similarity	NPD2309	Approved
0.7933	Intermediate Similarity	NPD230	Phase 1
0.7933	Intermediate Similarity	NPD447	Suspended
0.7929	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7929	Intermediate Similarity	NPD6797	Phase 2
0.7917	Intermediate Similarity	NPD7286	Phase 2
0.7917	Intermediate Similarity	NPD9717	Approved
0.7917	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7917	Intermediate Similarity	NPD1608	Approved
0.7911	Intermediate Similarity	NPD5403	Approved
0.7898	Intermediate Similarity	NPD5401	Approved
0.7886	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7882	Intermediate Similarity	NPD7251	Discontinued
0.7877	Intermediate Similarity	NPD1470	Approved
0.7871	Intermediate Similarity	NPD4628	Phase 3
0.7866	Intermediate Similarity	NPD919	Approved
0.7857	Intermediate Similarity	NPD3751	Discontinued
0.7852	Intermediate Similarity	NPD3764	Approved
0.7836	Intermediate Similarity	NPD7808	Phase 3
0.7815	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7791	Intermediate Similarity	NPD4288	Approved
0.7784	Intermediate Similarity	NPD3926	Phase 2
0.7778	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7771	Intermediate Similarity	NPD4287	Approved
0.7733	Intermediate Similarity	NPD411	Approved
0.7733	Intermediate Similarity	NPD3268	Approved
0.7725	Intermediate Similarity	NPD7229	Phase 3
0.7724	Intermediate Similarity	NPD1610	Phase 2
0.7724	Intermediate Similarity	NPD422	Phase 1
0.7724	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7722	Intermediate Similarity	NPD7390	Discontinued
0.7718	Intermediate Similarity	NPD6832	Phase 2
0.7708	Intermediate Similarity	NPD17	Approved
0.7702	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7688	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7688	Intermediate Similarity	NPD8313	Approved
0.7688	Intermediate Similarity	NPD8312	Approved
0.7677	Intermediate Similarity	NPD1471	Phase 3
0.7673	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7665	Intermediate Similarity	NPD1247	Approved
0.7662	Intermediate Similarity	NPD4308	Phase 3
0.7635	Intermediate Similarity	NPD2797	Approved
0.7613	Intermediate Similarity	NPD5406	Approved
0.7613	Intermediate Similarity	NPD5404	Approved
0.7613	Intermediate Similarity	NPD5408	Approved
0.7613	Intermediate Similarity	NPD5405	Approved
0.7603	Intermediate Similarity	NPD1201	Approved
0.76	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.76	Intermediate Similarity	NPD4908	Phase 1
0.7584	Intermediate Similarity	NPD2798	Approved
0.7582	Intermediate Similarity	NPD1933	Approved
0.7569	Intermediate Similarity	NPD9545	Approved
0.7564	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.756	Intermediate Similarity	NPD7199	Phase 2
0.7552	Intermediate Similarity	NPD9493	Approved
0.755	Intermediate Similarity	NPD4625	Phase 3
0.7548	Intermediate Similarity	NPD7033	Discontinued
0.7533	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7532	Intermediate Similarity	NPD6651	Approved
0.7529	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7517	Intermediate Similarity	NPD3267	Approved
0.7517	Intermediate Similarity	NPD3266	Approved
0.7516	Intermediate Similarity	NPD1613	Approved
0.7516	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7515	Intermediate Similarity	NPD3787	Discontinued
0.75	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7486	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7472	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7471	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7467	Intermediate Similarity	NPD1019	Discontinued
0.7459	Intermediate Similarity	NPD7435	Discontinued
0.7458	Intermediate Similarity	NPD8434	Phase 2
0.7455	Intermediate Similarity	NPD37	Approved
0.745	Intermediate Similarity	NPD1283	Approved
0.745	Intermediate Similarity	NPD3225	Approved
0.7448	Intermediate Similarity	NPD1548	Phase 1
0.7447	Intermediate Similarity	NPD8151	Discontinued
0.744	Intermediate Similarity	NPD6234	Discontinued
0.7431	Intermediate Similarity	NPD405	Clinical (unspecified phase)
0.7425	Intermediate Similarity	NPD4965	Approved
0.7425	Intermediate Similarity	NPD4967	Phase 2
0.7425	Intermediate Similarity	NPD4966	Approved
0.7421	Intermediate Similarity	NPD7003	Approved
0.7407	Intermediate Similarity	NPD6273	Approved
0.7403	Intermediate Similarity	NPD4307	Phase 2
0.74	Intermediate Similarity	NPD1164	Approved
0.7391	Intermediate Similarity	NPD6776	Approved
0.7391	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7391	Intermediate Similarity	NPD6780	Approved
0.7391	Intermediate Similarity	NPD6777	Approved
0.7391	Intermediate Similarity	NPD6781	Approved
0.7391	Intermediate Similarity	NPD6778	Approved
0.7391	Intermediate Similarity	NPD6782	Approved
0.7391	Intermediate Similarity	NPD6779	Approved
0.7386	Intermediate Similarity	NPD1296	Phase 2
0.7365	Intermediate Similarity	NPD2296	Approved
0.736	Intermediate Similarity	NPD8150	Discontinued
0.7341	Intermediate Similarity	NPD7177	Discontinued
0.7333	Intermediate Similarity	NPD1876	Approved
0.7315	Intermediate Similarity	NPD9269	Phase 2
0.7315	Intermediate Similarity	NPD1481	Phase 2
0.7308	Intermediate Similarity	NPD4363	Phase 3
0.7308	Intermediate Similarity	NPD4360	Phase 2
0.7303	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.729	Intermediate Similarity	NPD4060	Phase 1
0.7279	Intermediate Similarity	NPD9268	Approved
0.7278	Intermediate Similarity	NPD6971	Discontinued
0.7273	Intermediate Similarity	NPD7696	Phase 3
0.7273	Intermediate Similarity	NPD7697	Approved
0.7273	Intermediate Similarity	NPD7458	Discontinued
0.7273	Intermediate Similarity	NPD7698	Approved
0.7267	Intermediate Similarity	NPD4749	Approved
0.7267	Intermediate Similarity	NPD5242	Approved
0.7248	Intermediate Similarity	NPD1281	Approved
0.7248	Intermediate Similarity	NPD1535	Discovery
0.7246	Intermediate Similarity	NPD6844	Discontinued
0.7244	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7244	Intermediate Similarity	NPD5124	Phase 1
0.7241	Intermediate Similarity	NPD7893	Clinical (unspecified phase)
0.7241	Intermediate Similarity	NPD7228	Approved
0.7234	Intermediate Similarity	NPD7871	Phase 2
0.7234	Intermediate Similarity	NPD7870	Phase 2
0.7228	Intermediate Similarity	NPD8090	Clinical (unspecified phase)

Structure

NPC470107 OpenBabel07101719142D 21 23 0 0 0 0 0 0 0 0999 V2000 3.4641 1.0000 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 -1.7321 -2.0000 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 1.7321 -2.0000 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 1.7321 0.0000 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 -0.8660 -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 -0.8660 -0.5000 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 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 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 -0.0000 1.0000 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 2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 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 4 1 0 0 0 0 3 9 1 0 0 0 0 4 10 2 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 11 2 0 0 0 0 7 16 1 0 0 0 0 8 12 2 0 0 0 0 8 15 1 0 0 0 0 9 13 2 0 0 0 0 9 17 1 0 0 0 0 10 13 1 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 13 14 1 0 0 0 0 14 18 2 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	54586132
ChEMBL	CHEMBL1765412
ZINC

Physicochemical Properties

Molecular Weight:	286.05
ALogP:	-1.3273
MLogP:	2.45
XLogP:	1.135
# Rotatable Bonds:	5
Polar Surface Area:	93.06
# H-Bond Aceptor:	3
# H-Bond Donor:	2
# Rings:	3
# Heavy Atoms:	21

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