NPASS Natural Product

Natural Product: NPC3982

Natural Product ID:	NPC3982
Common Name:	(7's)-Parabenzylactone
IUPAC Name:	(3R,4R)-4-[(S)-1,3-benzodioxol-5-yl(hydroxy)methyl]-3-(1,3-benzodioxol-5-ylmethyl)oxolan-2-one
Synonyms:	(7'S)-Parabenzlactone
Molecular Formula:	C20H18O7
Standard InCHIKey:	NHMODCAASJDQKF-BIENJYKASA-N
Standard InCHI:	InChI=1S/C20H18O7/c21-19(12-2-4-16-18(7-12)27-10-25-16)14-8-23-20(22)13(14)5-11-1-3-15-17(6-11)26-9-24-15/h1-4,6-7,13-14,19,21H,5,8-10H2/t13-,14+,19-/m1/s1
Canonical SMILES:	O=C1OC[C@@H]([C@H]1Cc1ccc2c(c1)OCO2)[C@@H](c1ccc2c(c1)OCO2)O
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
NPO20527	Piper sanguineispicum	Species	Piperaceae	Eukaryota	leaves			PMID[20954722]

Biological Activity

Activity Type	# Activity
IC50	3

Activity Type	# Activity
Cell Line	2
Organism	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT634	Organism	Leishmania amazonensis	Leishmania amazonensis	IC50	=	79400	nM	20954722
NPT189	Cell Line	Vero	Chlorocebus aethiops	IC50	=	113500	nM	20954722
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	151300	nM	20954722

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 NPC3982 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	238
0.1-0.2	928
0.2-0.3	2028
0.3-0.4	4215
0.4-0.5	7618
0.5-0.6	4355
0.6-0.7	6052
0.7-0.8	4777
0.8-0.85	498
0.85-0.9	146
0.9-0.95	34
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9315	High Similarity	NPC56184
0.9275	High Similarity	NPC18576
0.9257	High Similarity	NPC186316
0.9247	High Similarity	NPC164082
0.9203	High Similarity	NPC110958
0.9203	High Similarity	NPC19890
0.9203	High Similarity	NPC47181
0.9161	High Similarity	NPC191158
0.9161	High Similarity	NPC177644
0.9143	High Similarity	NPC14022
0.9139	High Similarity	NPC239818
0.9139	High Similarity	NPC218471
0.911	High Similarity	NPC477698
0.911	High Similarity	NPC145569
0.911	High Similarity	NPC216223
0.9097	High Similarity	NPC223185
0.9085	High Similarity	NPC282291
0.9085	High Similarity	NPC100675
0.9085	High Similarity	NPC166137
0.9079	High Similarity	NPC288149
0.9067	High Similarity	NPC478055
0.906	High Similarity	NPC136757
0.9048	High Similarity	NPC229882
0.9048	High Similarity	NPC158635
0.9028	High Similarity	NPC92693
0.9028	High Similarity	NPC166884
0.9028	High Similarity	NPC218841
0.9028	High Similarity	NPC141569
0.9028	High Similarity	NPC477701
0.9021	High Similarity	NPC52664
0.9021	High Similarity	NPC176586
0.9021	High Similarity	NPC210354
0.9013	High Similarity	NPC96593
0.9007	High Similarity	NPC469981
0.8993	High Similarity	NPC61604
0.8993	High Similarity	NPC115466
0.8993	High Similarity	NPC299706
0.8993	High Similarity	NPC245615
0.8993	High Similarity	NPC205915
0.898	High Similarity	NPC474965
0.898	High Similarity	NPC174512
0.898	High Similarity	NPC477695
0.898	High Similarity	NPC293757
0.898	High Similarity	NPC668
0.8944	High Similarity	NPC123526
0.8944	High Similarity	NPC88640
0.8944	High Similarity	NPC193666
0.894	High Similarity	NPC237946
0.894	High Similarity	NPC32373
0.8936	High Similarity	NPC102260
0.8936	High Similarity	NPC230968
0.8926	High Similarity	NPC477699
0.8921	High Similarity	NPC259742
0.8921	High Similarity	NPC147616
0.8921	High Similarity	NPC104077
0.8921	High Similarity	NPC219671
0.8904	High Similarity	NPC193779
0.8889	High Similarity	NPC40237
0.8889	High Similarity	NPC287124
0.8889	High Similarity	NPC151423
0.8882	High Similarity	NPC19947
0.8882	High Similarity	NPC207584
0.8874	High Similarity	NPC38699
0.8873	High Similarity	NPC101807
0.8859	High Similarity	NPC477700
0.8849	High Similarity	NPC82111
0.8849	High Similarity	NPC227160
0.8828	High Similarity	NPC474288
0.8819	High Similarity	NPC471908
0.8819	High Similarity	NPC246474
0.8819	High Similarity	NPC162851
0.8819	High Similarity	NPC218092
0.8816	High Similarity	NPC163635
0.8786	High Similarity	NPC16830
0.8786	High Similarity	NPC129687
0.8786	High Similarity	NPC33611
0.8786	High Similarity	NPC171928
0.8786	High Similarity	NPC158526
0.8786	High Similarity	NPC100223
0.8777	High Similarity	NPC171550
0.8777	High Similarity	NPC271208
0.8777	High Similarity	NPC233224
0.8777	High Similarity	NPC134764
0.8776	High Similarity	NPC212890
0.8767	High Similarity	NPC475000
0.8766	High Similarity	NPC268718
0.8766	High Similarity	NPC91634
0.8766	High Similarity	NPC119910
0.8766	High Similarity	NPC150943
0.8759	High Similarity	NPC253481
0.8759	High Similarity	NPC253722
0.8759	High Similarity	NPC31751
0.875	High Similarity	NPC254163
0.875	High Similarity	NPC46591
0.8742	High Similarity	NPC245948
0.8742	High Similarity	NPC473236
0.8741	High Similarity	NPC281780
0.8741	High Similarity	NPC308976
0.8733	High Similarity	NPC32079
0.8732	High Similarity	NPC142547
0.8732	High Similarity	NPC135777
0.8732	High Similarity	NPC174191
0.8725	High Similarity	NPC262455
0.8725	High Similarity	NPC177476
0.8725	High Similarity	NPC125570
0.8707	High Similarity	NPC477702
0.8701	High Similarity	NPC76211
0.8699	High Similarity	NPC298317
0.8699	High Similarity	NPC255566
0.8699	High Similarity	NPC273657
0.8699	High Similarity	NPC106920
0.8699	High Similarity	NPC265154
0.8684	High Similarity	NPC30009
0.8684	High Similarity	NPC103197
0.8681	High Similarity	NPC156376
0.8662	High Similarity	NPC5310
0.8662	High Similarity	NPC67247
0.8662	High Similarity	NPC4982
0.8662	High Similarity	NPC176814
0.8662	High Similarity	NPC300776
0.8662	High Similarity	NPC68779
0.8639	High Similarity	NPC15743
0.8639	High Similarity	NPC179521
0.8633	High Similarity	NPC158471
0.8633	High Similarity	NPC57119
0.8633	High Similarity	NPC226862
0.8633	High Similarity	NPC165128
0.8623	High Similarity	NPC213711
0.8623	High Similarity	NPC40352
0.8621	High Similarity	NPC56091
0.8621	High Similarity	NPC147379
0.8618	High Similarity	NPC308555
0.8611	High Similarity	NPC185908
0.8609	High Similarity	NPC13985
0.8609	High Similarity	NPC303519
0.8609	High Similarity	NPC210642
0.8601	High Similarity	NPC211386
0.8601	High Similarity	NPC113295
0.8601	High Similarity	NPC474139
0.8601	High Similarity	NPC101624
0.8601	High Similarity	NPC184938
0.8601	High Similarity	NPC189474
0.8599	High Similarity	NPC116759
0.8599	High Similarity	NPC14294
0.8591	High Similarity	NPC80230
0.8591	High Similarity	NPC104024
0.8591	High Similarity	NPC65574
0.8591	High Similarity	NPC101755
0.8591	High Similarity	NPC304687
0.859	High Similarity	NPC115624
0.859	High Similarity	NPC100465
0.859	High Similarity	NPC152424
0.8581	High Similarity	NPC469586
0.8581	High Similarity	NPC474158
0.8571	High Similarity	NPC477696
0.8571	High Similarity	NPC12728
0.8571	High Similarity	NPC477697
0.8571	High Similarity	NPC476748
0.8571	High Similarity	NPC185071
0.8571	High Similarity	NPC477898
0.8571	High Similarity	NPC470811
0.8561	High Similarity	NPC223807
0.8543	High Similarity	NPC473989
0.8542	High Similarity	NPC471988
0.8542	High Similarity	NPC11453
0.8535	High Similarity	NPC198796
0.8533	High Similarity	NPC304821
0.8531	High Similarity	NPC31530
0.8521	High Similarity	NPC106739
0.8521	High Similarity	NPC471505
0.8521	High Similarity	NPC7744
0.8516	High Similarity	NPC181168
0.8516	High Similarity	NPC163527
0.8516	High Similarity	NPC115281
0.8514	High Similarity	NPC474036
0.8514	High Similarity	NPC84181
0.8514	High Similarity	NPC27159
0.8503	High Similarity	NPC246947
0.8503	High Similarity	NPC302506
0.85	High Similarity	NPC470084
0.8497	Intermediate Similarity	NPC44730
0.8493	Intermediate Similarity	NPC177868
0.8489	Intermediate Similarity	NPC206882
0.8483	Intermediate Similarity	NPC283949
0.8483	Intermediate Similarity	NPC166184
0.8472	Intermediate Similarity	NPC148893
0.8472	Intermediate Similarity	NPC470990
0.8472	Intermediate Similarity	NPC49235
0.8472	Intermediate Similarity	NPC72796
0.8472	Intermediate Similarity	NPC150534
0.8472	Intermediate Similarity	NPC44245
0.8472	Intermediate Similarity	NPC25333
0.8467	Intermediate Similarity	NPC153620
0.8467	Intermediate Similarity	NPC24257
0.8462	Intermediate Similarity	NPC136750
0.8462	Intermediate Similarity	NPC266848
0.8462	Intermediate Similarity	NPC169973
0.8462	Intermediate Similarity	NPC196937
0.8456	Intermediate Similarity	NPC22150
0.8456	Intermediate Similarity	NPC38041

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC3982 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	249
0.1-0.2	737
0.2-0.3	1507
0.3-0.4	2460
0.4-0.5	2161
0.5-0.6	1256
0.6-0.7	647
0.7-0.8	134
0.8-0.85	4
0.85-0.9	6
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.894	High Similarity	NPD4965	Approved
0.894	High Similarity	NPD4966	Approved
0.894	High Similarity	NPD4967	Phase 2
0.8742	High Similarity	NPD37	Approved
0.8701	High Similarity	NPD6234	Discontinued
0.8581	High Similarity	NPD6143	Clinical (unspecified phase)
0.8438	Intermediate Similarity	NPD7228	Approved
0.8239	Intermediate Similarity	NPD7199	Phase 2
0.8121	Intermediate Similarity	NPD7240	Approved
0.8025	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7895	Intermediate Similarity	NPD4110	Phase 3
0.7895	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.7879	Intermediate Similarity	NPD3818	Discontinued
0.7872	Intermediate Similarity	NPD3705	Approved
0.7824	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7821	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7808	Intermediate Similarity	NPD3027	Phase 3
0.7798	Intermediate Similarity	NPD7685	Pre-registration
0.7765	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.7718	Intermediate Similarity	NPD6355	Discontinued
0.7697	Intermediate Similarity	NPD7266	Discontinued
0.7667	Intermediate Similarity	NPD7680	Approved
0.7662	Intermediate Similarity	NPD4628	Phase 3
0.766	Intermediate Similarity	NPD1357	Approved
0.764	Intermediate Similarity	NPD8455	Phase 2
0.7613	Intermediate Similarity	NPD6190	Approved
0.7582	Intermediate Similarity	NPD6003	Clinical (unspecified phase)
0.7582	Intermediate Similarity	NPD6004	Phase 3
0.7582	Intermediate Similarity	NPD6006	Clinical (unspecified phase)
0.7582	Intermediate Similarity	NPD6005	Phase 3
0.7582	Intermediate Similarity	NPD6002	Phase 3
0.758	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7569	Intermediate Similarity	NPD1608	Approved
0.7562	Intermediate Similarity	NPD7028	Phase 2
0.7546	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7544	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7542	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7482	Intermediate Similarity	NPD5283	Phase 1
0.7471	Intermediate Similarity	NPD7074	Phase 3
0.747	Intermediate Similarity	NPD8127	Discontinued
0.7467	Intermediate Similarity	NPD6233	Phase 2
0.7438	Intermediate Similarity	NPD1653	Approved
0.7434	Intermediate Similarity	NPD6653	Approved
0.7417	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7417	Intermediate Similarity	NPD1613	Approved
0.7412	Intermediate Similarity	NPD5844	Phase 1
0.7412	Intermediate Similarity	NPD7054	Approved
0.7403	Intermediate Similarity	NPD2438	Suspended
0.7401	Intermediate Similarity	NPD7296	Approved
0.74	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.74	Intermediate Similarity	NPD6798	Discontinued
0.7372	Intermediate Similarity	NPD6674	Discontinued
0.7368	Intermediate Similarity	NPD7472	Approved
0.7362	Intermediate Similarity	NPD1934	Approved
0.7361	Intermediate Similarity	NPD17	Approved
0.7347	Intermediate Similarity	NPD1283	Approved
0.7338	Intermediate Similarity	NPD7033	Discontinued
0.7333	Intermediate Similarity	NPD3882	Suspended
0.7321	Intermediate Similarity	NPD6232	Discontinued
0.7317	Intermediate Similarity	NPD5563	Clinical (unspecified phase)
0.7315	Intermediate Similarity	NPD2861	Phase 2
0.7308	Intermediate Similarity	NPD5958	Discontinued
0.7305	Intermediate Similarity	NPD5494	Approved
0.7303	Intermediate Similarity	NPD4060	Phase 1
0.7303	Intermediate Similarity	NPD2979	Phase 3
0.7294	Intermediate Similarity	NPD7473	Discontinued
0.7289	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7285	Intermediate Similarity	NPD3764	Approved
0.7283	Intermediate Similarity	NPD6559	Discontinued
0.7279	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD3817	Phase 2
0.7273	Intermediate Similarity	NPD7097	Phase 1
0.726	Intermediate Similarity	NPD1091	Approved
0.7248	Intermediate Similarity	NPD5647	Approved
0.7241	Intermediate Similarity	NPD7808	Phase 3
0.7237	Intermediate Similarity	NPD4062	Phase 3
0.7225	Intermediate Similarity	NPD6797	Phase 2
0.7222	Intermediate Similarity	NPD1894	Discontinued
0.7219	Intermediate Similarity	NPD7095	Approved
0.7219	Intermediate Similarity	NPD3787	Discontinued
0.7212	Intermediate Similarity	NPD2801	Approved
0.7212	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.72	Intermediate Similarity	NPD8313	Approved
0.72	Intermediate Similarity	NPD8312	Approved
0.7195	Intermediate Similarity	NPD6386	Approved
0.7195	Intermediate Similarity	NPD6385	Approved
0.7191	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7184	Intermediate Similarity	NPD7251	Discontinued
0.7181	Intermediate Similarity	NPD2797	Approved
0.7179	Intermediate Similarity	NPD2935	Discontinued
0.7178	Intermediate Similarity	NPD7458	Discontinued
0.7172	Intermediate Similarity	NPD5585	Approved
0.7153	Intermediate Similarity	NPD5536	Phase 2
0.7152	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD447	Suspended
0.7143	Intermediate Similarity	NPD1281	Approved
0.7143	Intermediate Similarity	NPD230	Phase 1
0.7143	Intermediate Similarity	NPD1535	Discovery
0.7135	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7135	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7135	Intermediate Similarity	NPD6166	Phase 2
0.7134	Intermediate Similarity	NPD5762	Approved
0.7134	Intermediate Similarity	NPD5763	Approved
0.7126	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7125	Intermediate Similarity	NPD5058	Phase 3
0.7118	Intermediate Similarity	NPD7229	Phase 3
0.7117	Intermediate Similarity	NPD3687	Approved
0.7117	Intermediate Similarity	NPD3686	Approved
0.7108	Intermediate Similarity	NPD1465	Phase 2
0.7108	Intermediate Similarity	NPD2977	Approved
0.7108	Intermediate Similarity	NPD2978	Approved
0.7104	Intermediate Similarity	NPD4420	Approved
0.7102	Intermediate Similarity	NPD7281	Phase 3
0.7102	Intermediate Similarity	NPD7280	Phase 3
0.7099	Intermediate Similarity	NPD6273	Approved
0.7095	Intermediate Similarity	NPD1481	Phase 2
0.7091	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7089	Intermediate Similarity	NPD4534	Discontinued
0.7086	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7078	Intermediate Similarity	NPD3620	Phase 2
0.7078	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.7078	Intermediate Similarity	NPD4140	Approved
0.7076	Intermediate Similarity	NPD5242	Approved
0.7075	Intermediate Similarity	NPD3847	Discontinued
0.707	Intermediate Similarity	NPD6032	Approved
0.7066	Intermediate Similarity	NPD5402	Approved
0.7059	Intermediate Similarity	NPD3268	Approved
0.7052	Intermediate Similarity	NPD3751	Discontinued
0.7051	Intermediate Similarity	NPD4978	Clinical (unspecified phase)
0.7044	Intermediate Similarity	NPD4237	Approved
0.7044	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7044	Intermediate Similarity	NPD4236	Phase 3
0.7037	Intermediate Similarity	NPD2533	Approved
0.7037	Intermediate Similarity	NPD2534	Approved
0.7037	Intermediate Similarity	NPD2532	Approved
0.7032	Intermediate Similarity	NPD1933	Approved
0.703	Intermediate Similarity	NPD4380	Phase 2
0.7025	Intermediate Similarity	NPD1375	Discontinued
0.702	Intermediate Similarity	NPD6007	Clinical (unspecified phase)
0.7013	Intermediate Similarity	NPD6663	Approved
0.7006	Intermediate Similarity	NPD2799	Discontinued
0.7	Intermediate Similarity	NPD3750	Approved
0.7	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD8166	Discontinued
0.6989	Remote Similarity	NPD7039	Approved
0.6989	Remote Similarity	NPD7038	Approved
0.6981	Remote Similarity	NPD970	Clinical (unspecified phase)
0.6975	Remote Similarity	NPD4357	Discontinued
0.6975	Remote Similarity	NPD1511	Approved
0.6974	Remote Similarity	NPD9494	Approved
0.6972	Remote Similarity	NPD228	Approved
0.697	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6964	Remote Similarity	NPD5353	Approved
0.6962	Remote Similarity	NPD2531	Phase 2
0.6957	Remote Similarity	NPD5084	Clinical (unspecified phase)
0.6954	Remote Similarity	NPD6362	Approved
0.6952	Remote Similarity	NPD5006	Approved
0.6952	Remote Similarity	NPD5005	Approved
0.6948	Remote Similarity	NPD1699	Clinical (unspecified phase)
0.6939	Remote Similarity	NPD1651	Approved
0.6933	Remote Similarity	NPD4359	Approved
0.6933	Remote Similarity	NPD3688	Clinical (unspecified phase)
0.6933	Remote Similarity	NPD2983	Phase 2
0.6933	Remote Similarity	NPD3146	Approved
0.6933	Remote Similarity	NPD2982	Phase 2
0.6928	Remote Similarity	NPD4908	Phase 1
0.6928	Remote Similarity	NPD2614	Approved
0.6923	Remote Similarity	NPD7879	Clinical (unspecified phase)
0.6919	Remote Similarity	NPD7315	Approved
0.6918	Remote Similarity	NPD2343	Clinical (unspecified phase)
0.6914	Remote Similarity	NPD7804	Clinical (unspecified phase)
0.6913	Remote Similarity	NPD1610	Phase 2
0.6905	Remote Similarity	NPD7819	Suspended
0.6905	Remote Similarity	NPD7096	Clinical (unspecified phase)
0.6903	Remote Similarity	NPD8032	Phase 2
0.6899	Remote Similarity	NPD5588	Approved
0.6894	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6892	Remote Similarity	NPD5125	Phase 3
0.6892	Remote Similarity	NPD5126	Approved
0.6892	Remote Similarity	NPD1778	Approved
0.689	Remote Similarity	NPD1512	Approved
0.6889	Remote Similarity	NPD8434	Phase 2
0.6882	Remote Similarity	NPD7075	Discontinued
0.6882	Remote Similarity	NPD7975	Clinical (unspecified phase)
0.6871	Remote Similarity	NPD6799	Approved
0.6867	Remote Similarity	NPD2981	Phase 2
0.6863	Remote Similarity	NPD3018	Phase 2
0.6863	Remote Similarity	NPD5736	Approved
0.6855	Remote Similarity	NPD4476	Approved
0.6855	Remote Similarity	NPD4477	Approved
0.6848	Remote Similarity	NPD5403	Approved
0.6845	Remote Similarity	NPD6801	Discontinued
0.6842	Remote Similarity	NPD919	Approved
0.6839	Remote Similarity	NPD4907	Clinical (unspecified phase)
0.6832	Remote Similarity	NPD3060	Approved
0.6832	Remote Similarity	NPD5698	Clinical (unspecified phase)
0.6832	Remote Similarity	NPD2976	Clinical (unspecified phase)
0.6831	Remote Similarity	NPD3021	Approved
0.6831	Remote Similarity	NPD3022	Approved
0.6826	Remote Similarity	NPD6599	Discontinued

Structure

CID3982 OpenBabel06191715322D 27 31 0 0 1 0 0 0 0 0999 V2000 0.3660 4.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4190 2.5472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2321 4.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6270 3.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2321 2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7248 2.9074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6369 3.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9328 5.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 3.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4680 2.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 1.5388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3090 0.9511 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0981 4.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8838 4.1945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0981 3.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9328 3.8855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2601 1.2601 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3090 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0032 0.5909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2601 1.2601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0491 4.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8838 5.1945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0491 2.7298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3450 4.6945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 11 1 0 0 0 0 2 4 2 0 0 0 0 2 12 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 5 11 1 0 0 0 0 6 11 2 0 0 0 0 6 17 1 0 0 0 0 7 12 2 0 0 0 0 7 18 1 0 0 0 0 8 14 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 26 1 0 0 0 0 10 25 1 0 0 0 0 10 27 1 0 0 0 0 12 19 1 0 0 0 0 13 5 1 1 0 0 0 13 14 1 0 0 0 0 13 20 1 0 0 0 0 14 19 1 6 0 0 0 15 17 2 0 0 0 0 15 24 1 0 0 0 0 16 18 2 0 0 0 0 16 25 1 0 0 0 0 17 26 1 0 0 0 0 18 27 1 0 0 0 0 19 21 1 6 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	15168376
ChEMBL	CHEMBL1641903
ZINC

Physicochemical Properties

Molecular Weight:	370.11
ALogP:	-1.3252
MLogP:	2.89
XLogP:	2.277
# Rotatable Bonds:	5
Polar Surface Area:	83.45
# H-Bond Aceptor:	3
# H-Bond Donor:	1
# Rings:	5
# Heavy Atoms:	27

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