NPASS Natural Product

Natural Product: NPC187843

Natural Product ID:	NPC187843
Common Name:	Arugosins H
IUPAC Name:	2-[2,6-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-3,6-dihydroxy-5-methylbenzaldehyde
Synonyms:	Arugosins H
Molecular Formula:	C20H20O6
Standard InCHIKey:	CZDJEEIZTUDKDU-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C20H20O6/c1-10(2)4-5-12-6-7-14(22)17(19(12)25)20(26)16-13(9-21)18(24)11(3)8-15(16)23/h4,6-9,22-25H,5H2,1-3H3
Canonical SMILES:	O=Cc1c(c(O)cc(c1O)C)C(=O)c1c(O)ccc(c1O)CC=C(C)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
NPO27885.1	Aspergillus nidulans var. acristatus	Varieties	Aspergillaceae	Eukaryota				PMID[16872131]

Biological Activity

Activity Type	# Activity
Others	2

Activity Type	# Activity
Organism	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1234	Organism	Chlorella fusca	Chlorella fusca	IZ	=	2	mm	20092288
NPT1233	Organism	Mycotypha microspora	Mycotypha microspora	IZ	=	3	mm	17904850

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 NPC187843 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	237
0.1-0.2	1189
0.2-0.3	2092
0.3-0.4	5706
0.4-0.5	8072
0.5-0.6	3031
0.6-0.7	5444
0.7-0.8	4372
0.8-0.85	601
0.85-0.9	128
0.9-0.95	17
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9254	High Similarity	NPC85342
0.9137	High Similarity	NPC138099
0.9137	High Similarity	NPC143438
0.9137	High Similarity	NPC242994
0.9085	High Similarity	NPC10764
0.9078	High Similarity	NPC73061
0.9078	High Similarity	NPC135524
0.9078	High Similarity	NPC474961
0.9071	High Similarity	NPC181560
0.9071	High Similarity	NPC169452
0.9071	High Similarity	NPC183345
0.9051	High Similarity	NPC166480
0.9051	High Similarity	NPC282780
0.9007	High Similarity	NPC305845
0.9007	High Similarity	NPC204045
0.9	High Similarity	NPC190457
0.9	High Similarity	NPC162939
0.8993	High Similarity	NPC471905
0.8993	High Similarity	NPC53206
0.8993	High Similarity	NPC53414
0.8993	High Similarity	NPC44199
0.8986	High Similarity	NPC161632
0.8951	High Similarity	NPC244691
0.8951	High Similarity	NPC21599
0.8951	High Similarity	NPC471906
0.8951	High Similarity	NPC193703
0.8944	High Similarity	NPC193555
0.8929	High Similarity	NPC206207
0.8921	High Similarity	NPC118919
0.8921	High Similarity	NPC191976
0.8921	High Similarity	NPC254847
0.8913	High Similarity	NPC474519
0.8897	High Similarity	NPC62219
0.8889	High Similarity	NPC34482
0.8881	High Similarity	NPC136342
0.8881	High Similarity	NPC49647
0.8881	High Similarity	NPC227741
0.8881	High Similarity	NPC295202
0.8857	High Similarity	NPC305060
0.8841	High Similarity	NPC267205
0.8832	High Similarity	NPC205992
0.8828	High Similarity	NPC476535
0.8828	High Similarity	NPC470570
0.8824	High Similarity	NPC92624
0.8819	High Similarity	NPC48762
0.8806	High Similarity	NPC131799
0.8792	High Similarity	NPC135522
0.8786	High Similarity	NPC272268
0.8777	High Similarity	NPC44437
0.8768	High Similarity	NPC110609
0.8768	High Similarity	NPC242358
0.8768	High Similarity	NPC246693
0.8759	High Similarity	NPC259942
0.8741	High Similarity	NPC246638
0.8723	High Similarity	NPC245923
0.8716	High Similarity	NPC294646
0.8714	High Similarity	NPC283088
0.8714	High Similarity	NPC278375
0.8705	High Similarity	NPC213485
0.8705	High Similarity	NPC314048
0.8705	High Similarity	NPC40524
0.8705	High Similarity	NPC139074
0.8696	High Similarity	NPC41847
0.8696	High Similarity	NPC275504
0.8686	High Similarity	NPC99731
0.8686	High Similarity	NPC476119
0.8667	High Similarity	NPC208806
0.8662	High Similarity	NPC141368
0.8652	High Similarity	NPC474813
0.8643	High Similarity	NPC474394
0.8639	High Similarity	NPC37709
0.8639	High Similarity	NPC290194
0.8633	High Similarity	NPC70622
0.8633	High Similarity	NPC175738
0.8623	High Similarity	NPC147757
0.8621	High Similarity	NPC451542
0.8621	High Similarity	NPC238629
0.8621	High Similarity	NPC313047
0.8621	High Similarity	NPC474203
0.8621	High Similarity	NPC295712
0.8613	High Similarity	NPC282923
0.8611	High Similarity	NPC290550
0.8611	High Similarity	NPC110810
0.8603	High Similarity	NPC267846
0.8603	High Similarity	NPC306765
0.8592	High Similarity	NPC53001
0.8591	High Similarity	NPC470568
0.8591	High Similarity	NPC147735
0.8591	High Similarity	NPC255641
0.8591	High Similarity	NPC290954
0.8591	High Similarity	NPC474191
0.8591	High Similarity	NPC476532
0.8582	High Similarity	NPC283590
0.8582	High Similarity	NPC61153
0.8582	High Similarity	NPC130899
0.8582	High Similarity	NPC70859
0.8582	High Similarity	NPC290803
0.8581	High Similarity	NPC5537
0.8571	High Similarity	NPC180261
0.8571	High Similarity	NPC37299
0.8571	High Similarity	NPC300540
0.8571	High Similarity	NPC115458
0.8571	High Similarity	NPC52407
0.8562	High Similarity	NPC227841
0.8562	High Similarity	NPC186113
0.8561	High Similarity	NPC475042
0.8552	High Similarity	NPC137649
0.8551	High Similarity	NPC109123
0.8551	High Similarity	NPC474998
0.8551	High Similarity	NPC278928
0.8543	High Similarity	NPC474824
0.8543	High Similarity	NPC182921
0.8543	High Similarity	NPC470408
0.8543	High Similarity	NPC218870
0.854	High Similarity	NPC98254
0.854	High Similarity	NPC162612
0.854	High Similarity	NPC190043
0.854	High Similarity	NPC23126
0.854	High Similarity	NPC30501
0.854	High Similarity	NPC116513
0.854	High Similarity	NPC105157
0.854	High Similarity	NPC266689
0.854	High Similarity	NPC169250
0.854	High Similarity	NPC72158
0.854	High Similarity	NPC103356
0.854	High Similarity	NPC100067
0.8533	High Similarity	NPC470569
0.8531	High Similarity	NPC123714
0.8531	High Similarity	NPC87723
0.8529	High Similarity	NPC477454
0.8523	High Similarity	NPC477221
0.8521	High Similarity	NPC86524
0.8514	High Similarity	NPC312929
0.8514	High Similarity	NPC56433
0.8514	High Similarity	NPC118027
0.8514	High Similarity	NPC245584
0.8514	High Similarity	NPC126767
0.8514	High Similarity	NPC190648
0.8514	High Similarity	NPC289042
0.8511	High Similarity	NPC12070
0.8507	High Similarity	NPC196976
0.8506	High Similarity	NPC143050
0.8503	High Similarity	NPC471683
0.85	High Similarity	NPC478190
0.85	High Similarity	NPC58685
0.8493	Intermediate Similarity	NPC174905
0.8493	Intermediate Similarity	NPC84266
0.8493	Intermediate Similarity	NPC293545
0.8489	Intermediate Similarity	NPC31539
0.8489	Intermediate Similarity	NPC199253
0.8489	Intermediate Similarity	NPC136588
0.8489	Intermediate Similarity	NPC31799
0.8487	Intermediate Similarity	NPC66029
0.8483	Intermediate Similarity	NPC106519
0.8483	Intermediate Similarity	NPC124365
0.8483	Intermediate Similarity	NPC91019
0.8478	Intermediate Similarity	NPC48248
0.8478	Intermediate Similarity	NPC21305
0.8478	Intermediate Similarity	NPC473017
0.8478	Intermediate Similarity	NPC221777
0.8477	Intermediate Similarity	NPC40356
0.8477	Intermediate Similarity	NPC476533
0.8477	Intermediate Similarity	NPC154683
0.8467	Intermediate Similarity	NPC8745
0.8467	Intermediate Similarity	NPC473691
0.8467	Intermediate Similarity	NPC62952
0.8467	Intermediate Similarity	NPC227122
0.8467	Intermediate Similarity	NPC96915
0.8467	Intermediate Similarity	NPC160499
0.8462	Intermediate Similarity	NPC101769
0.8462	Intermediate Similarity	NPC290030
0.8456	Intermediate Similarity	NPC173978
0.8456	Intermediate Similarity	NPC152525
0.8456	Intermediate Similarity	NPC68756
0.8456	Intermediate Similarity	NPC172329
0.8456	Intermediate Similarity	NPC2569
0.8451	Intermediate Similarity	NPC249272
0.8446	Intermediate Similarity	NPC163846
0.8446	Intermediate Similarity	NPC225173
0.8442	Intermediate Similarity	NPC324736
0.844	Intermediate Similarity	NPC48036
0.844	Intermediate Similarity	NPC114183
0.844	Intermediate Similarity	NPC53896
0.8435	Intermediate Similarity	NPC42540
0.8435	Intermediate Similarity	NPC151607
0.8431	Intermediate Similarity	NPC474861
0.8429	Intermediate Similarity	NPC93015
0.8429	Intermediate Similarity	NPC244699
0.8429	Intermediate Similarity	NPC474517
0.8429	Intermediate Similarity	NPC72669
0.8425	Intermediate Similarity	NPC94076
0.8425	Intermediate Similarity	NPC474300
0.8425	Intermediate Similarity	NPC182255
0.8425	Intermediate Similarity	NPC49108
0.8417	Intermediate Similarity	NPC146647
0.8417	Intermediate Similarity	NPC34414
0.8414	Intermediate Similarity	NPC99441
0.8414	Intermediate Similarity	NPC203063
0.8408	Intermediate Similarity	NPC71390
0.8406	Intermediate Similarity	NPC471530

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC187843 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	265
0.1-0.2	950
0.2-0.3	1366
0.3-0.4	2621
0.4-0.5	2273
0.5-0.6	1156
0.6-0.7	414
0.7-0.8	100
0.8-0.85	14
0.85-0.9	2
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8921	High Similarity	NPD1509	Clinical (unspecified phase)
0.8562	High Similarity	NPD7390	Discontinued
0.8394	Intermediate Similarity	NPD1470	Approved
0.8255	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.8235	Intermediate Similarity	NPD1201	Approved
0.8207	Intermediate Similarity	NPD5406	Approved
0.8207	Intermediate Similarity	NPD5405	Approved
0.8207	Intermediate Similarity	NPD5404	Approved
0.8207	Intermediate Similarity	NPD5408	Approved
0.8112	Intermediate Similarity	NPD943	Approved
0.8082	Intermediate Similarity	NPD2935	Discontinued
0.805	Intermediate Similarity	NPD6232	Discontinued
0.8013	Intermediate Similarity	NPD2532	Approved
0.8013	Intermediate Similarity	NPD2533	Approved
0.8013	Intermediate Similarity	NPD2534	Approved
0.8012	Intermediate Similarity	NPD7473	Discontinued
0.7895	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7891	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7877	Intermediate Similarity	NPD1607	Approved
0.7875	Intermediate Similarity	NPD6959	Discontinued
0.7834	Intermediate Similarity	NPD7819	Suspended
0.7834	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7794	Intermediate Similarity	NPD405	Clinical (unspecified phase)
0.777	Intermediate Similarity	NPD1510	Phase 2
0.774	Intermediate Similarity	NPD1240	Approved
0.7722	Intermediate Similarity	NPD2801	Approved
0.7643	Intermediate Similarity	NPD4380	Phase 2
0.7622	Intermediate Similarity	NPD1164	Approved
0.7616	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.76	Intermediate Similarity	NPD1551	Phase 2
0.758	Intermediate Similarity	NPD3226	Approved
0.7562	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.756	Intermediate Similarity	NPD6559	Discontinued
0.755	Intermediate Similarity	NPD2346	Discontinued
0.755	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.755	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7547	Intermediate Similarity	NPD1934	Approved
0.75	Intermediate Similarity	NPD1549	Phase 2
0.7485	Intermediate Similarity	NPD5844	Phase 1
0.7485	Intermediate Similarity	NPD5494	Approved
0.7436	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7419	Intermediate Similarity	NPD3300	Phase 2
0.7407	Intermediate Similarity	NPD3882	Suspended
0.7407	Intermediate Similarity	NPD7768	Phase 2
0.7403	Intermediate Similarity	NPD3750	Approved
0.7403	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7394	Intermediate Similarity	NPD5711	Approved
0.7394	Intermediate Similarity	NPD5710	Approved
0.7375	Intermediate Similarity	NPD7411	Suspended
0.7372	Intermediate Similarity	NPD7635	Approved
0.7372	Intermediate Similarity	NPD1511	Approved
0.7371	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7368	Intermediate Similarity	NPD2796	Approved
0.7362	Intermediate Similarity	NPD7075	Discontinued
0.7338	Intermediate Similarity	NPD2800	Approved
0.7324	Intermediate Similarity	NPD2932	Approved
0.7324	Intermediate Similarity	NPD3019	Approved
0.7312	Intermediate Similarity	NPD6599	Discontinued
0.7303	Intermediate Similarity	NPD2799	Discontinued
0.7284	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7279	Intermediate Similarity	NPD4750	Phase 3
0.7278	Intermediate Similarity	NPD1512	Approved
0.7239	Intermediate Similarity	NPD5402	Approved
0.7233	Intermediate Similarity	NPD920	Approved
0.7229	Intermediate Similarity	NPD1247	Approved
0.7202	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7202	Intermediate Similarity	NPD6166	Phase 2
0.7202	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7202	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7191	Intermediate Similarity	NPD6535	Approved
0.7191	Intermediate Similarity	NPD6534	Approved
0.719	Intermediate Similarity	NPD3299	Clinical (unspecified phase)
0.7171	Intermediate Similarity	NPD6651	Approved
0.7159	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7152	Intermediate Similarity	NPD6799	Approved
0.7152	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7152	Intermediate Similarity	NPD3749	Approved
0.7143	Intermediate Similarity	NPD8150	Discontinued
0.7134	Intermediate Similarity	NPD3817	Phase 2
0.7133	Intermediate Similarity	NPD3764	Approved
0.7133	Intermediate Similarity	NPD1651	Approved
0.7133	Intermediate Similarity	NPD4196	Clinical (unspecified phase)
0.7118	Intermediate Similarity	NPD3818	Discontinued
0.7117	Intermediate Similarity	NPD6801	Discontinued
0.7107	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7105	Intermediate Similarity	NPD230	Phase 1
0.7097	Intermediate Similarity	NPD2344	Approved
0.7093	Intermediate Similarity	NPD5953	Discontinued
0.7088	Intermediate Similarity	NPD6780	Approved
0.7088	Intermediate Similarity	NPD6781	Approved
0.7088	Intermediate Similarity	NPD6777	Approved
0.7088	Intermediate Similarity	NPD6778	Approved
0.7088	Intermediate Similarity	NPD6776	Approved
0.7088	Intermediate Similarity	NPD6779	Approved
0.7088	Intermediate Similarity	NPD6782	Approved
0.7078	Intermediate Similarity	NPD3748	Approved
0.7076	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7076	Intermediate Similarity	NPD6020	Phase 2
0.7075	Intermediate Similarity	NPD1283	Approved
0.7072	Intermediate Similarity	NPD7699	Phase 2
0.7072	Intermediate Similarity	NPD7700	Phase 2
0.707	Intermediate Similarity	NPD7003	Approved
0.7067	Intermediate Similarity	NPD4625	Phase 3
0.7055	Intermediate Similarity	NPD9269	Phase 2
0.7042	Intermediate Similarity	NPD9493	Approved
0.7037	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7035	Intermediate Similarity	NPD7074	Phase 3
0.7032	Intermediate Similarity	NPD6099	Approved
0.7032	Intermediate Similarity	NPD6100	Approved
0.702	Intermediate Similarity	NPD2313	Discontinued
0.7015	Intermediate Similarity	NPD940	Approved
0.7015	Intermediate Similarity	NPD846	Approved
0.7014	Intermediate Similarity	NPD9268	Approved
0.7012	Intermediate Similarity	NPD37	Approved
0.7011	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7006	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.6988	Remote Similarity	NPD4868	Clinical (unspecified phase)
0.6987	Remote Similarity	NPD2343	Clinical (unspecified phase)
0.6981	Remote Similarity	NPD643	Clinical (unspecified phase)
0.698	Remote Similarity	NPD2798	Approved
0.6977	Remote Similarity	NPD7054	Approved
0.6977	Remote Similarity	NPD7286	Phase 2
0.6973	Remote Similarity	NPD7697	Approved
0.6973	Remote Similarity	NPD7696	Phase 3
0.6973	Remote Similarity	NPD7435	Discontinued
0.6973	Remote Similarity	NPD7698	Approved
0.6971	Remote Similarity	NPD8313	Approved
0.6971	Remote Similarity	NPD8312	Approved
0.6966	Remote Similarity	NPD4626	Approved
0.6962	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6962	Remote Similarity	NPD3400	Discontinued
0.6957	Remote Similarity	NPD9266	Approved
0.6957	Remote Similarity	NPD74	Approved
0.6944	Remote Similarity	NPD6214	Clinical (unspecified phase)
0.6944	Remote Similarity	NPD6213	Phase 3
0.6944	Remote Similarity	NPD6212	Phase 3
0.694	Remote Similarity	NPD1242	Phase 1
0.6936	Remote Similarity	NPD7472	Approved
0.6935	Remote Similarity	NPD7870	Phase 2
0.6935	Remote Similarity	NPD7871	Phase 2
0.6928	Remote Similarity	NPD2979	Phase 3
0.6919	Remote Similarity	NPD6823	Phase 2
0.6918	Remote Similarity	NPD3026	Approved
0.6918	Remote Similarity	NPD3023	Approved
0.6918	Remote Similarity	NPD2309	Approved
0.6914	Remote Similarity	NPD4419	Clinical (unspecified phase)
0.6908	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.6908	Remote Similarity	NPD4907	Clinical (unspecified phase)
0.6905	Remote Similarity	NPD919	Approved
0.6905	Remote Similarity	NPD6234	Discontinued
0.6901	Remote Similarity	NPD5951	Approved
0.6897	Remote Similarity	NPD3024	Approved
0.6897	Remote Similarity	NPD3025	Approved
0.6897	Remote Similarity	NPD6797	Phase 2
0.6886	Remote Similarity	NPD4965	Approved
0.6886	Remote Similarity	NPD4967	Phase 2
0.6886	Remote Similarity	NPD4966	Approved
0.6884	Remote Similarity	NPD9263	Approved
0.6884	Remote Similarity	NPD2342	Discontinued
0.6884	Remote Similarity	NPD9264	Approved
0.6884	Remote Similarity	NPD9267	Approved
0.6871	Remote Similarity	NPD1281	Approved
0.6863	Remote Similarity	NPD6663	Approved
0.6857	Remote Similarity	NPD7251	Discontinued
0.6855	Remote Similarity	NPD4628	Phase 3
0.6846	Remote Similarity	NPD1876	Approved
0.6842	Remote Similarity	NPD3926	Phase 2
0.6829	Remote Similarity	NPD7458	Discontinued
0.6825	Remote Similarity	NPD7701	Phase 2
0.6824	Remote Similarity	NPD3972	Approved
0.6821	Remote Similarity	NPD5736	Approved
0.6818	Remote Similarity	NPD5028	Approved
0.6818	Remote Similarity	NPD4955	Approved
0.6818	Remote Similarity	NPD5034	Approved
0.6818	Remote Similarity	NPD5026	Approved
0.6818	Remote Similarity	NPD36	Approved
0.6818	Remote Similarity	NPD7808	Phase 3
0.6818	Remote Similarity	NPD4954	Approved
0.6811	Remote Similarity	NPD7501	Clinical (unspecified phase)
0.681	Remote Similarity	NPD5403	Approved
0.6809	Remote Similarity	NPD7211	Clinical (unspecified phase)
0.68	Remote Similarity	NPD1203	Approved
0.68	Remote Similarity	NPD3094	Phase 2
0.6797	Remote Similarity	NPD1699	Clinical (unspecified phase)
0.6792	Remote Similarity	NPD1243	Approved
0.6789	Remote Similarity	NPD8151	Discontinued
0.6784	Remote Similarity	NPD7229	Phase 3
0.6783	Remote Similarity	NPD497	Approved
0.6781	Remote Similarity	NPD5691	Approved
0.6779	Remote Similarity	NPD3600	Clinical (unspecified phase)
0.6776	Remote Similarity	NPD4908	Phase 1
0.6776	Remote Similarity	NPD6832	Phase 2
0.6774	Remote Similarity	NPD1899	Clinical (unspecified phase)
0.6772	Remote Similarity	NPD1471	Phase 3
0.6766	Remote Similarity	NPD1465	Phase 2
0.6761	Remote Similarity	NPD5030	Phase 2
0.676	Remote Similarity	NPD8434	Phase 2
0.676	Remote Similarity	NPD5037	Approved
0.676	Remote Similarity	NPD5038	Approved
0.6755	Remote Similarity	NPD6917	Clinical (unspecified phase)

Structure

NPC187843 OpenBabel07101718182D 26 27 0 0 0 0 0 0 0 0999 V2000 0.8351 -3.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5053 -3.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0106 -0.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6702 -1.9286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8351 -1.4464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6702 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6702 0.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3404 -0.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3404 1.9286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6702 -2.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1755 -0.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8351 -0.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3404 0.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8351 1.4464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5053 -0.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5053 0.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1755 0.4821 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 -0.8351 1.4464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1755 2.4107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8351 2.4107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6702 -0.9643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0106 0.9643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8351 -0.4821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8351 2.4107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 10 2 0 0 0 0 5 12 1 0 0 0 0 6 7 2 0 0 0 0 6 12 1 0 0 0 0 7 14 1 0 0 0 0 8 11 2 0 0 0 0 8 15 1 0 0 0 0 9 13 1 0 0 0 0 9 21 2 0 0 0 0 11 18 1 0 0 0 0 12 19 2 0 0 0 0 13 16 1 0 0 0 0 13 18 2 0 0 0 0 14 17 2 0 0 0 0 14 22 1 0 0 0 0 15 16 2 0 0 0 0 15 23 1 0 0 0 0 16 20 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 20 26 2 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	11844239
ChEMBL	CHEMBL495669
ZINC

Physicochemical Properties

Molecular Weight:	356.13
ALogP:	0.222
MLogP:	3
XLogP:	3.508
# Rotatable Bonds:	12
Polar Surface Area:	115.06
# H-Bond Aceptor:	2
# H-Bond Donor:	4
# Rings:	2
# Heavy Atoms:	26

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