NPASS Natural Product

Natural Product: NPC193555

Natural Product ID:	NPC193555
Common Name:	Galvaquinone C
IUPAC Name:	1,3,5-trihydroxy-2-methyl-4-(3-methylbutanoyl)anthracene-9,10-dione
Synonyms:	Galvaquinone C
Molecular Formula:	C20H18O6
Standard InCHIKey:	JSBZNSHTZGINIT-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C20H18O6/c1-8(2)7-12(22)14-15-16(18(24)9(3)17(14)23)19(25)10-5-4-6-11(21)13(10)20(15)26/h4-6,8,21,23-24H,7H2,1-3H3
Canonical SMILES:	CC(CC(=O)c1c2c(C(=O)c3c(C2=O)c(O)ccc3)c(c(c1O)C)O)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
NPO12925	Streptomyces spinoverrucosus	Species	Streptomycetaceae	Bacteria				PMID[23057874]
NPO12925.1	Streptomyces spinoverrucosus snb-032	Subspecies	Streptomycetaceae	Bacteria				StreptomeDB*

Biological Activity

Activity Type	# Activity
IC50	2

Activity Type	# Activity
Cell Line	1
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2311	Cell Line	Calu-3	Homo sapiens	IC50	>	50000	nM	23057874
NPT2	Others	Unspecified		IC50	>	50000	nM	23057874

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 NPC193555 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	278
0.1-0.2	1305
0.2-0.3	2138
0.3-0.4	5717
0.4-0.5	7804
0.5-0.6	3451
0.6-0.7	5144
0.7-0.8	4054
0.8-0.85	739
0.85-0.9	205
0.9-0.95	46
0.95-1	8

Similarity Score	Similarity Level	Natural Product ID
0.9852	High Similarity	NPC169452
0.9852	High Similarity	NPC181560
0.9778	High Similarity	NPC242994
0.9778	High Similarity	NPC138099
0.963	High Similarity	NPC471905
0.963	High Similarity	NPC53206
0.963	High Similarity	NPC53414
0.9556	High Similarity	NPC254847
0.9424	High Similarity	NPC135524
0.9424	High Similarity	NPC73061
0.9412	High Similarity	NPC191976
0.9407	High Similarity	NPC282780
0.9407	High Similarity	NPC44437
0.9407	High Similarity	NPC166480
0.9353	High Similarity	NPC305845
0.9353	High Similarity	NPC246638
0.9353	High Similarity	NPC204045
0.9353	High Similarity	NPC290550
0.9348	High Similarity	NPC143438
0.9333	High Similarity	NPC115458
0.9333	High Similarity	NPC267205
0.9291	High Similarity	NPC193703
0.9291	High Similarity	NPC21599
0.9275	High Similarity	NPC13715
0.9275	High Similarity	NPC4214
0.9225	High Similarity	NPC34482
0.922	High Similarity	NPC295712
0.922	High Similarity	NPC313047
0.922	High Similarity	NPC474203
0.922	High Similarity	NPC451542
0.9209	High Similarity	NPC190457
0.9209	High Similarity	NPC162939
0.9161	High Similarity	NPC470570
0.9155	High Similarity	NPC471906
0.9155	High Similarity	NPC48762
0.9155	High Similarity	NPC244691
0.9149	High Similarity	NPC474961
0.913	High Similarity	NPC272268
0.913	High Similarity	NPC118919
0.9118	High Similarity	NPC175738
0.9097	High Similarity	NPC37709
0.9091	High Similarity	NPC12402
0.9085	High Similarity	NPC174905
0.9085	High Similarity	NPC293545
0.9058	High Similarity	NPC283088
0.9058	High Similarity	NPC80035
0.9037	High Similarity	NPC109123
0.9037	High Similarity	NPC92624
0.9037	High Similarity	NPC99731
0.9028	High Similarity	NPC271944
0.9028	High Similarity	NPC110882
0.9028	High Similarity	NPC85393
0.9007	High Similarity	NPC203063
0.9007	High Similarity	NPC315578
0.8986	High Similarity	NPC208806
0.8971	High Similarity	NPC259942
0.8966	High Similarity	NPC312929
0.8966	High Similarity	NPC245584
0.8966	High Similarity	NPC118027
0.8966	High Similarity	NPC56433
0.8966	High Similarity	NPC289042
0.8966	High Similarity	NPC190648
0.8966	High Similarity	NPC126767
0.8963	High Similarity	NPC282923
0.8963	High Similarity	NPC473017
0.8951	High Similarity	NPC66593
0.8944	High Similarity	NPC187843
0.8936	High Similarity	NPC26924
0.8929	High Similarity	NPC53001
0.8921	High Similarity	NPC161632
0.8921	High Similarity	NPC290803
0.8913	High Similarity	NPC48036
0.8913	High Similarity	NPC53896
0.8912	High Similarity	NPC470568
0.8912	High Similarity	NPC255641
0.8912	High Similarity	NPC290954
0.8904	High Similarity	NPC471907
0.8897	High Similarity	NPC474998
0.8889	High Similarity	NPC227841
0.8889	High Similarity	NPC266689
0.8889	High Similarity	NPC23126
0.8889	High Similarity	NPC162612
0.8889	High Similarity	NPC169250
0.8889	High Similarity	NPC190043
0.8889	High Similarity	NPC105157
0.8889	High Similarity	NPC98254
0.8889	High Similarity	NPC103356
0.8889	High Similarity	NPC100067
0.8889	High Similarity	NPC72158
0.8889	High Similarity	NPC30501
0.8889	High Similarity	NPC10764
0.8881	High Similarity	NPC137649
0.8881	High Similarity	NPC19631
0.8881	High Similarity	NPC239136
0.8865	High Similarity	NPC87723
0.8865	High Similarity	NPC416
0.8865	High Similarity	NPC61398
0.8859	High Similarity	NPC214632
0.8851	High Similarity	NPC470569
0.8849	High Similarity	NPC288089
0.8849	High Similarity	NPC474519
0.8849	High Similarity	NPC12070
0.8849	High Similarity	NPC50924
0.8844	High Similarity	NPC329933
0.8841	High Similarity	NPC58685
0.8824	High Similarity	NPC21305
0.8824	High Similarity	NPC221777
0.8824	High Similarity	NPC48248
0.8819	High Similarity	NPC296752
0.8819	High Similarity	NPC471682
0.8819	High Similarity	NPC238629
0.8815	High Similarity	NPC62952
0.8815	High Similarity	NPC8745
0.8815	High Similarity	NPC267846
0.88	High Similarity	NPC226656
0.88	High Similarity	NPC66508
0.8794	High Similarity	NPC290030
0.8794	High Similarity	NPC471452
0.8792	High Similarity	NPC154683
0.8792	High Similarity	NPC40356
0.8786	High Similarity	NPC249272
0.8784	High Similarity	NPC294646
0.8784	High Similarity	NPC147735
0.8784	High Similarity	NPC205766
0.8784	High Similarity	NPC315520
0.8777	High Similarity	NPC114183
0.8777	High Similarity	NPC180261
0.8777	High Similarity	NPC52407
0.8777	High Similarity	NPC225051
0.8777	High Similarity	NPC37299
0.8768	High Similarity	NPC205992
0.8768	High Similarity	NPC93015
0.8767	High Similarity	NPC143685
0.8767	High Similarity	NPC314437
0.8759	High Similarity	NPC19896
0.875	High Similarity	NPC116513
0.875	High Similarity	NPC291078
0.875	High Similarity	NPC257644
0.8742	High Similarity	NPC474861
0.8742	High Similarity	NPC470564
0.8741	High Similarity	NPC10926
0.8741	High Similarity	NPC96421
0.8741	High Similarity	NPC103540
0.8741	High Similarity	NPC183345
0.8741	High Similarity	NPC477454
0.8725	High Similarity	NPC35
0.8723	High Similarity	NPC194764
0.8723	High Similarity	NPC65005
0.8723	High Similarity	NPC264112
0.8716	High Similarity	NPC477221
0.8714	High Similarity	NPC270899
0.8714	High Similarity	NPC475088
0.8707	High Similarity	NPC34802
0.8707	High Similarity	NPC290194
0.8705	High Similarity	NPC70622
0.8699	High Similarity	NPC471683
0.8699	High Similarity	NPC49282
0.8696	High Similarity	NPC31799
0.869	High Similarity	NPC167663
0.8686	High Similarity	NPC96024
0.8684	High Similarity	NPC474637
0.8684	High Similarity	NPC201127
0.8684	High Similarity	NPC263483
0.8681	High Similarity	NPC110810
0.8676	High Similarity	NPC160499
0.8676	High Similarity	NPC473691
0.8676	High Similarity	NPC3224
0.8671	High Similarity	NPC472903
0.8667	High Similarity	NPC142956
0.8667	High Similarity	NPC13238
0.8667	High Similarity	NPC173978
0.8662	High Similarity	NPC245923
0.8662	High Similarity	NPC44960
0.8662	High Similarity	NPC474110
0.8658	High Similarity	NPC280295
0.8652	High Similarity	NPC258502
0.8643	High Similarity	NPC40524
0.8643	High Similarity	NPC213485
0.8643	High Similarity	NPC139074
0.8633	High Similarity	NPC474517
0.8633	High Similarity	NPC17083
0.8633	High Similarity	NPC475042
0.8633	High Similarity	NPC275504
0.8633	High Similarity	NPC244699
0.8633	High Similarity	NPC72669
0.8627	High Similarity	NPC324736
0.8623	High Similarity	NPC276238
0.8623	High Similarity	NPC303910
0.8623	High Similarity	NPC34414
0.8623	High Similarity	NPC146647
0.8621	High Similarity	NPC49108
0.8613	High Similarity	NPC69424
0.8613	High Similarity	NPC176130
0.8613	High Similarity	NPC78364
0.8613	High Similarity	NPC84672
0.8611	High Similarity	NPC109232
0.8609	High Similarity	NPC182921
0.8609	High Similarity	NPC218870
0.8609	High Similarity	NPC472211
0.8609	High Similarity	NPC107109

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC193555 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	308
0.1-0.2	978
0.2-0.3	1308
0.3-0.4	2649
0.4-0.5	2277
0.5-0.6	1115
0.6-0.7	398
0.7-0.8	112
0.8-0.85	9
0.85-0.9	6
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9556	High Similarity	NPD1509	Clinical (unspecified phase)
0.8889	High Similarity	NPD7390	Discontinued
0.8741	High Similarity	NPD1470	Approved
0.8531	High Similarity	NPD5405	Approved
0.8531	High Similarity	NPD5404	Approved
0.8531	High Similarity	NPD5406	Approved
0.8531	High Similarity	NPD5408	Approved
0.8444	Intermediate Similarity	NPD1201	Approved
0.844	Intermediate Similarity	NPD943	Approved
0.8302	Intermediate Similarity	NPD7473	Discontinued
0.8228	Intermediate Similarity	NPD6232	Discontinued
0.8105	Intermediate Similarity	NPD3226	Approved
0.8082	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.8077	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.8069	Intermediate Similarity	NPD1607	Approved
0.8013	Intermediate Similarity	NPD7819	Suspended
0.7961	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7961	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7961	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7959	Intermediate Similarity	NPD1510	Phase 2
0.7937	Intermediate Similarity	NPD6959	Discontinued
0.7931	Intermediate Similarity	NPD1240	Approved
0.7885	Intermediate Similarity	NPD7411	Suspended
0.7868	Intermediate Similarity	NPD405	Clinical (unspecified phase)
0.7843	Intermediate Similarity	NPD2533	Approved
0.7843	Intermediate Similarity	NPD2532	Approved
0.7843	Intermediate Similarity	NPD2534	Approved
0.78	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7785	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7718	Intermediate Similarity	NPD3299	Clinical (unspecified phase)
0.7707	Intermediate Similarity	NPD4380	Phase 2
0.7692	Intermediate Similarity	NPD1164	Approved
0.7683	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7682	Intermediate Similarity	NPD1549	Phase 2
0.7667	Intermediate Similarity	NPD2935	Discontinued
0.7643	Intermediate Similarity	NPD3019	Approved
0.764	Intermediate Similarity	NPD3749	Approved
0.7616	Intermediate Similarity	NPD2346	Discontinued
0.7616	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7616	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7582	Intermediate Similarity	NPD3750	Approved
0.7562	Intermediate Similarity	NPD2801	Approved
0.755	Intermediate Similarity	NPD2796	Approved
0.7548	Intermediate Similarity	NPD1511	Approved
0.7545	Intermediate Similarity	NPD6020	Phase 2
0.7531	Intermediate Similarity	NPD7075	Discontinued
0.7518	Intermediate Similarity	NPD2932	Approved
0.7516	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD1934	Approved
0.7484	Intermediate Similarity	NPD3300	Phase 2
0.7483	Intermediate Similarity	NPD2799	Discontinued
0.7469	Intermediate Similarity	NPD3882	Suspended
0.7469	Intermediate Similarity	NPD7768	Phase 2
0.7453	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7452	Intermediate Similarity	NPD1512	Approved
0.7447	Intermediate Similarity	NPD4196	Clinical (unspecified phase)
0.744	Intermediate Similarity	NPD5844	Phase 1
0.7439	Intermediate Similarity	NPD5494	Approved
0.7434	Intermediate Similarity	NPD6100	Approved
0.7434	Intermediate Similarity	NPD6099	Approved
0.7432	Intermediate Similarity	NPD3764	Approved
0.7403	Intermediate Similarity	NPD2800	Approved
0.7386	Intermediate Similarity	NPD2344	Approved
0.7375	Intermediate Similarity	NPD6599	Discontinued
0.7355	Intermediate Similarity	NPD7003	Approved
0.7353	Intermediate Similarity	NPD4750	Phase 3
0.7351	Intermediate Similarity	NPD6651	Approved
0.733	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7299	Intermediate Similarity	NPD8150	Discontinued
0.7284	Intermediate Similarity	NPD6801	Discontinued
0.7279	Intermediate Similarity	NPD2798	Approved
0.7273	Intermediate Similarity	NPD1471	Phase 3
0.7262	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7262	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7262	Intermediate Similarity	NPD6166	Phase 2
0.7255	Intermediate Similarity	NPD3748	Approved
0.7246	Intermediate Similarity	NPD5711	Approved
0.7246	Intermediate Similarity	NPD5710	Approved
0.7244	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7244	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7241	Intermediate Similarity	NPD9269	Phase 2
0.7222	Intermediate Similarity	NPD3026	Approved
0.7222	Intermediate Similarity	NPD3023	Approved
0.7215	Intermediate Similarity	NPD6799	Approved
0.7214	Intermediate Similarity	NPD5951	Approved
0.7212	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7209	Intermediate Similarity	NPD6559	Discontinued
0.7208	Intermediate Similarity	NPD1551	Phase 2
0.7205	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7205	Intermediate Similarity	NPD7458	Discontinued
0.7203	Intermediate Similarity	NPD9268	Approved
0.7203	Intermediate Similarity	NPD3025	Approved
0.7203	Intermediate Similarity	NPD3024	Approved
0.7197	Intermediate Similarity	NPD2309	Approved
0.7176	Intermediate Similarity	NPD3818	Discontinued
0.7152	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7151	Intermediate Similarity	NPD5953	Discontinued
0.7151	Intermediate Similarity	NPD6535	Approved
0.7151	Intermediate Similarity	NPD6534	Approved
0.7143	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7133	Intermediate Similarity	NPD4625	Phase 3
0.7091	Intermediate Similarity	NPD3817	Phase 2
0.7086	Intermediate Similarity	NPD2313	Discontinued
0.7086	Intermediate Similarity	NPD3268	Approved
0.708	Intermediate Similarity	NPD2342	Discontinued
0.7071	Intermediate Similarity	NPD7635	Approved
0.707	Intermediate Similarity	NPD1243	Approved
0.7069	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7059	Intermediate Similarity	NPD230	Phase 1
0.7049	Intermediate Similarity	NPD6777	Approved
0.7049	Intermediate Similarity	NPD6778	Approved
0.7049	Intermediate Similarity	NPD6779	Approved
0.7049	Intermediate Similarity	NPD6776	Approved
0.7049	Intermediate Similarity	NPD6780	Approved
0.7049	Intermediate Similarity	NPD6781	Approved
0.7049	Intermediate Similarity	NPD6782	Approved
0.7035	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7033	Intermediate Similarity	NPD7700	Phase 2
0.7033	Intermediate Similarity	NPD7699	Phase 2
0.703	Intermediate Similarity	NPD1465	Phase 2
0.7029	Intermediate Similarity	NPD8313	Approved
0.7029	Intermediate Similarity	NPD8312	Approved
0.7029	Intermediate Similarity	NPD9266	Approved
0.7029	Intermediate Similarity	NPD74	Approved
0.7027	Intermediate Similarity	NPD1283	Approved
0.7022	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7007	Intermediate Similarity	NPD3972	Approved
0.7	Intermediate Similarity	NPD3926	Phase 2
0.6994	Remote Similarity	NPD7074	Phase 3
0.6993	Remote Similarity	NPD9493	Approved
0.6989	Remote Similarity	NPD8320	Phase 1
0.6989	Remote Similarity	NPD8319	Approved
0.6988	Remote Similarity	NPD8438	Clinical (unspecified phase)
0.6982	Remote Similarity	NPD1247	Approved
0.6975	Remote Similarity	NPD920	Approved
0.6975	Remote Similarity	NPD6980	Clinical (unspecified phase)
0.6974	Remote Similarity	NPD4907	Clinical (unspecified phase)
0.697	Remote Similarity	NPD37	Approved
0.6966	Remote Similarity	NPD1651	Approved
0.6963	Remote Similarity	NPD846	Approved
0.6963	Remote Similarity	NPD940	Approved
0.6957	Remote Similarity	NPD9264	Approved
0.6957	Remote Similarity	NPD9263	Approved
0.6957	Remote Similarity	NPD9265	Clinical (unspecified phase)
0.6957	Remote Similarity	NPD9267	Approved
0.6941	Remote Similarity	NPD7229	Phase 3
0.6936	Remote Similarity	NPD7286	Phase 2
0.6936	Remote Similarity	NPD7054	Approved
0.6935	Remote Similarity	NPD7696	Phase 3
0.6935	Remote Similarity	NPD7697	Approved
0.6935	Remote Similarity	NPD7698	Approved
0.6935	Remote Similarity	NPD7435	Discontinued
0.6931	Remote Similarity	NPD8151	Discontinued
0.6928	Remote Similarity	NPD6663	Approved
0.6918	Remote Similarity	NPD7163	Clinical (unspecified phase)
0.6918	Remote Similarity	NPD8166	Discontinued
0.6918	Remote Similarity	NPD4628	Phase 3
0.6913	Remote Similarity	NPD1876	Approved
0.6906	Remote Similarity	NPD6212	Phase 3
0.6906	Remote Similarity	NPD6213	Phase 3
0.6906	Remote Similarity	NPD6214	Clinical (unspecified phase)
0.6898	Remote Similarity	NPD7871	Phase 2
0.6898	Remote Similarity	NPD7870	Phase 2
0.6897	Remote Similarity	NPD7472	Approved
0.6892	Remote Similarity	NPD4878	Approved
0.6889	Remote Similarity	NPD1242	Phase 1
0.6887	Remote Similarity	NPD5736	Approved
0.6886	Remote Similarity	NPD5402	Approved
0.6867	Remote Similarity	NPD1203	Approved
0.6864	Remote Similarity	NPD6234	Discontinued
0.6863	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.6857	Remote Similarity	NPD6797	Phase 2
0.6852	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6852	Remote Similarity	NPD642	Clinical (unspecified phase)
0.6845	Remote Similarity	NPD4965	Approved
0.6845	Remote Similarity	NPD4967	Phase 2
0.6845	Remote Similarity	NPD4966	Approved
0.6842	Remote Similarity	NPD4908	Phase 1
0.6836	Remote Similarity	NPD5035	Approved
0.6832	Remote Similarity	NPD643	Clinical (unspecified phase)
0.6825	Remote Similarity	NPD6973	Clinical (unspecified phase)
0.6824	Remote Similarity	NPD1281	Approved
0.6821	Remote Similarity	NPD5033	Approved
0.6818	Remote Similarity	NPD7251	Discontinued
0.6815	Remote Similarity	NPD4308	Phase 3
0.6815	Remote Similarity	NPD3020	Approved
0.681	Remote Similarity	NPD6273	Approved
0.6803	Remote Similarity	NPD4626	Approved
0.68	Remote Similarity	NPD4956	Approved
0.6789	Remote Similarity	NPD7701	Phase 2
0.6782	Remote Similarity	NPD7893	Clinical (unspecified phase)
0.6782	Remote Similarity	NPD3751	Discontinued
0.6782	Remote Similarity	NPD7177	Discontinued
0.6781	Remote Similarity	NPD9545	Approved
0.6781	Remote Similarity	NPD3091	Approved
0.678	Remote Similarity	NPD7808	Phase 3
0.678	Remote Similarity	NPD5032	Approved
0.678	Remote Similarity	NPD4338	Clinical (unspecified phase)
0.6772	Remote Similarity	NPD7211	Clinical (unspecified phase)
0.6771	Remote Similarity	NPD7801	Approved

Structure

CID193555 OpenBabel06191715582D 26 28 0 0 0 0 0 0 0 0999 V2000 1.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -5.0000 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 -2.5981 -0.5000 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 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -4.5000 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 -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 -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 1.7321 -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 0.8660 -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 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 0.0000 -2.0000 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 0.8660 -3.5000 0.0000 O 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 0.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 9 17 1 0 0 0 0 9 18 2 0 0 0 0 10 13 2 0 0 0 0 10 19 1 0 0 0 0 11 13 1 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 22 2 0 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 14 17 2 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 19 25 2 0 0 0 0 20 26 2 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	71461995
ChEMBL	CHEMBL2152649
ZINC

Physicochemical Properties

Molecular Weight:	354.11
ALogP:	-0.9226
MLogP:	3
XLogP:	1.714
# Rotatable Bonds:	9
Polar Surface Area:	111.9
# H-Bond Aceptor:	3
# H-Bond Donor:	3
# Rings:	3
# Heavy Atoms:	26

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