NPASS Natural Product

Natural Product: NPC474749

Natural Product ID:	NPC474749
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C16H12O5
Standard InCHIKey:	HJZIUUTWDFVGOK-ZBEGNZNMSA-N
Standard InCHI:	InChI=1S/C16H12O5/c17-8-1-2-12-10(3-8)16-11(6-18-12)9-4-14-15(20-7-19-14)5-13(9)21-16/h1-5,11,16-17H,6-7H2/t11-,16-/m0/s1
Canonical SMILES:	Oc1ccc2c(c1)[C@@H]1Oc3c([C@@H]1CO2)cc1c(c3)OCO1
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
NPO24293	Neorautanenia mitis	Species	Fabaceae	Eukaryota				PMID[16562843]

Biological Activity

Activity Type	# Activity
IC50	2

Activity Type	# Activity
Cell Line	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT83	Cell Line	MCF7	Homo sapiens	IC50	>	5	ug/ml	PubChem BioAssay data set
NPT81	Cell Line	A549	Homo sapiens	IC50	>	5	ug/ml	23398362

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 NPC474749 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	344
0.1-0.2	1233
0.2-0.3	2783
0.3-0.4	7204
0.4-0.5	5999
0.5-0.6	2756
0.6-0.7	4847
0.7-0.8	4416
0.8-0.85	885
0.85-0.9	355
0.9-0.95	56
0.95-1	11

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC11422
1.0	High Similarity	NPC178014
1.0	High Similarity	NPC42716
0.9786	High Similarity	NPC301961
0.9786	High Similarity	NPC166584
0.9784	High Similarity	NPC226540
0.9645	High Similarity	NPC71726
0.9643	High Similarity	NPC162193
0.9565	High Similarity	NPC300798
0.9565	High Similarity	NPC58137
0.9562	High Similarity	NPC292487
0.9496	High Similarity	NPC80326
0.9441	High Similarity	NPC240521
0.9433	High Similarity	NPC180953
0.9433	High Similarity	NPC307466
0.9429	High Similarity	NPC474808
0.9384	High Similarity	NPC159922
0.9375	High Similarity	NPC238140
0.9357	High Similarity	NPC174522
0.9353	High Similarity	NPC27495
0.9281	High Similarity	NPC9068
0.922	High Similarity	NPC472562
0.922	High Similarity	NPC107161
0.9172	High Similarity	NPC286235
0.9172	High Similarity	NPC51328
0.9172	High Similarity	NPC55158
0.9161	High Similarity	NPC205316
0.9155	High Similarity	NPC81638
0.9149	High Similarity	NPC247291
0.9143	High Similarity	NPC473739
0.9143	High Similarity	NPC236306
0.9143	High Similarity	NPC471388
0.9143	High Similarity	NPC232164
0.9137	High Similarity	NPC197166
0.9137	High Similarity	NPC173660
0.9103	High Similarity	NPC175976
0.9103	High Similarity	NPC130449
0.9103	High Similarity	NPC248132
0.9097	High Similarity	NPC33832
0.9091	High Similarity	NPC45257
0.9091	High Similarity	NPC93323
0.9091	High Similarity	NPC12641
0.9091	High Similarity	NPC280092
0.9078	High Similarity	NPC284464
0.9078	High Similarity	NPC254759
0.9078	High Similarity	NPC177868
0.9078	High Similarity	NPC309124
0.9078	High Similarity	NPC184797
0.9078	High Similarity	NPC160283
0.9065	High Similarity	NPC195022
0.9034	High Similarity	NPC227902
0.9034	High Similarity	NPC39657
0.9034	High Similarity	NPC116019
0.9021	High Similarity	NPC298317
0.9021	High Similarity	NPC102044
0.9021	High Similarity	NPC255566
0.9021	High Similarity	NPC85264
0.9021	High Similarity	NPC47633
0.9021	High Similarity	NPC252169
0.9014	High Similarity	NPC471389
0.9007	High Similarity	NPC25966
0.9007	High Similarity	NPC127218
0.9007	High Similarity	NPC245207
0.9007	High Similarity	NPC292882
0.9007	High Similarity	NPC319647
0.9007	High Similarity	NPC6369
0.9007	High Similarity	NPC30951
0.8993	High Similarity	NPC474478
0.898	High Similarity	NPC472709
0.898	High Similarity	NPC472710
0.8973	High Similarity	NPC270751
0.8966	High Similarity	NPC99515
0.8966	High Similarity	NPC190714
0.8958	High Similarity	NPC63879
0.8951	High Similarity	NPC311057
0.8944	High Similarity	NPC226547
0.8936	High Similarity	NPC107551
0.8936	High Similarity	NPC326797
0.8936	High Similarity	NPC103976
0.8936	High Similarity	NPC102904
0.8936	High Similarity	NPC185908
0.8936	High Similarity	NPC176051
0.8936	High Similarity	NPC276490
0.8936	High Similarity	NPC474282
0.8921	High Similarity	NPC136750
0.8921	High Similarity	NPC266848
0.8921	High Similarity	NPC112237
0.8921	High Similarity	NPC58585
0.8904	High Similarity	NPC16269
0.8904	High Similarity	NPC21776
0.8897	High Similarity	NPC475096
0.8897	High Similarity	NPC22150
0.8897	High Similarity	NPC38041
0.8897	High Similarity	NPC279298
0.8889	High Similarity	NPC477616
0.8889	High Similarity	NPC12728
0.8889	High Similarity	NPC185071
0.8881	High Similarity	NPC311530
0.8881	High Similarity	NPC469661
0.8865	High Similarity	NPC270456
0.8865	High Similarity	NPC162659
0.8865	High Similarity	NPC248727
0.8865	High Similarity	NPC172818
0.8865	High Similarity	NPC78047
0.8865	High Similarity	NPC25695
0.8865	High Similarity	NPC265433
0.8851	High Similarity	NPC98624
0.8849	High Similarity	NPC65183
0.8849	High Similarity	NPC7744
0.8849	High Similarity	NPC261812
0.8849	High Similarity	NPC72046
0.8841	High Similarity	NPC184814
0.8836	High Similarity	NPC252286
0.8836	High Similarity	NPC125755
0.8836	High Similarity	NPC154971
0.8836	High Similarity	NPC324492
0.8836	High Similarity	NPC317053
0.8836	High Similarity	NPC112861
0.8828	High Similarity	NPC187774
0.8828	High Similarity	NPC239254
0.8828	High Similarity	NPC76176
0.8828	High Similarity	NPC472712
0.8828	High Similarity	NPC472713
0.8828	High Similarity	NPC473046
0.8828	High Similarity	NPC118385
0.8828	High Similarity	NPC25292
0.8828	High Similarity	NPC168579
0.8828	High Similarity	NPC473045
0.8828	High Similarity	NPC172171
0.8828	High Similarity	NPC469313
0.8828	High Similarity	NPC138227
0.8819	High Similarity	NPC475084
0.8819	High Similarity	NPC246947
0.8819	High Similarity	NPC41782
0.8819	High Similarity	NPC189115
0.8811	High Similarity	NPC259519
0.8811	High Similarity	NPC46591
0.8803	High Similarity	NPC474039
0.8803	High Similarity	NPC477938
0.8803	High Similarity	NPC283949
0.88	High Similarity	NPC78809
0.8794	High Similarity	NPC61946
0.8794	High Similarity	NPC470356
0.8794	High Similarity	NPC150534
0.8794	High Similarity	NPC126409
0.8794	High Similarity	NPC112939
0.8794	High Similarity	NPC18576
0.8794	High Similarity	NPC189474
0.8794	High Similarity	NPC94750
0.8794	High Similarity	NPC99572
0.8794	High Similarity	NPC135777
0.8794	High Similarity	NPC474206
0.8794	High Similarity	NPC112246
0.8794	High Similarity	NPC142547
0.8794	High Similarity	NPC121812
0.8794	High Similarity	NPC134968
0.8786	High Similarity	NPC196937
0.8786	High Similarity	NPC215037
0.8784	High Similarity	NPC95392
0.8784	High Similarity	NPC55715
0.8784	High Similarity	NPC35877
0.8777	High Similarity	NPC192255
0.8776	High Similarity	NPC328567
0.8776	High Similarity	NPC327412
0.8776	High Similarity	NPC213074
0.8776	High Similarity	NPC15956
0.8776	High Similarity	NPC320970
0.8776	High Similarity	NPC224674
0.8776	High Similarity	NPC31325
0.8776	High Similarity	NPC320671
0.8776	High Similarity	NPC114505
0.8776	High Similarity	NPC193473
0.8776	High Similarity	NPC101376
0.8776	High Similarity	NPC275284
0.8767	High Similarity	NPC477702
0.8767	High Similarity	NPC475868
0.8767	High Similarity	NPC476301
0.8767	High Similarity	NPC469557
0.8767	High Similarity	NPC43508
0.8767	High Similarity	NPC277867
0.8767	High Similarity	NPC469586
0.8767	High Similarity	NPC18979
0.8767	High Similarity	NPC161700
0.8759	High Similarity	NPC185307
0.8759	High Similarity	NPC472451
0.8759	High Similarity	NPC265154
0.8759	High Similarity	NPC37793
0.8759	High Similarity	NPC473044
0.8759	High Similarity	NPC470950
0.8759	High Similarity	NPC477898
0.875	High Similarity	NPC87725
0.875	High Similarity	NPC189730
0.875	High Similarity	NPC263261
0.875	High Similarity	NPC312199
0.8741	High Similarity	NPC123526
0.8741	High Similarity	NPC193666
0.8741	High Similarity	NPC156376
0.8741	High Similarity	NPC70682
0.8741	High Similarity	NPC260741
0.8741	High Similarity	NPC88640

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC474749 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	314
0.1-0.2	875
0.2-0.3	1713
0.3-0.4	2780
0.4-0.5	1759
0.5-0.6	1021
0.6-0.7	569
0.7-0.8	113
0.8-0.85	14
0.85-0.9	3
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8714	High Similarity	NPD1613	Approved
0.8714	High Similarity	NPD1612	Clinical (unspecified phase)
0.8561	High Similarity	NPD1529	Clinical (unspecified phase)
0.8489	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.8357	Intermediate Similarity	NPD2861	Phase 2
0.8321	Intermediate Similarity	NPD1610	Phase 2
0.8289	Intermediate Similarity	NPD1653	Approved
0.828	Intermediate Similarity	NPD6234	Discontinued
0.8269	Intermediate Similarity	NPD4966	Approved
0.8269	Intermediate Similarity	NPD4965	Approved
0.8269	Intermediate Similarity	NPD4967	Phase 2
0.8239	Intermediate Similarity	NPD3027	Phase 3
0.8169	Intermediate Similarity	NPD4908	Phase 1
0.8077	Intermediate Similarity	NPD37	Approved
0.8063	Intermediate Similarity	NPD7199	Phase 2
0.8056	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.8037	Intermediate Similarity	NPD7228	Approved
0.7963	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7927	Intermediate Similarity	NPD3818	Discontinued
0.7899	Intermediate Similarity	NPD1548	Phase 1
0.7881	Intermediate Similarity	NPD6674	Discontinued
0.7848	Intermediate Similarity	NPD1934	Approved
0.7801	Intermediate Similarity	NPD1091	Approved
0.7801	Intermediate Similarity	NPD3705	Approved
0.7725	Intermediate Similarity	NPD7074	Phase 3
0.7692	Intermediate Similarity	NPD4749	Approved
0.7692	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7669	Intermediate Similarity	NPD5494	Approved
0.7665	Intermediate Similarity	NPD7054	Approved
0.7633	Intermediate Similarity	NPD7240	Approved
0.7619	Intermediate Similarity	NPD7472	Approved
0.7619	Intermediate Similarity	NPD4625	Phase 3
0.7593	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7578	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7578	Intermediate Similarity	NPD2801	Approved
0.7568	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7564	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.756	Intermediate Similarity	NPD5844	Phase 1
0.7546	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7516	Intermediate Similarity	NPD3383	Approved
0.7516	Intermediate Similarity	NPD3382	Approved
0.7516	Intermediate Similarity	NPD3384	Approved
0.7485	Intermediate Similarity	NPD7808	Phase 3
0.7483	Intermediate Similarity	NPD3018	Phase 2
0.7471	Intermediate Similarity	NPD6797	Phase 2
0.7465	Intermediate Similarity	NPD1357	Approved
0.7427	Intermediate Similarity	NPD7251	Discontinued
0.7427	Intermediate Similarity	NPD6559	Discontinued
0.741	Intermediate Similarity	NPD5283	Phase 1
0.7403	Intermediate Similarity	NPD7266	Discontinued
0.7389	Intermediate Similarity	NPD5058	Phase 3
0.7384	Intermediate Similarity	NPD7549	Discontinued
0.7381	Intermediate Similarity	NPD6166	Phase 2
0.7381	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7381	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7378	Intermediate Similarity	NPD3882	Suspended
0.7358	Intermediate Similarity	NPD1940	Clinical (unspecified phase)
0.7356	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7351	Intermediate Similarity	NPD4060	Phase 1
0.7342	Intermediate Similarity	NPD1511	Approved
0.7333	Intermediate Similarity	NPD7975	Clinical (unspecified phase)
0.7329	Intermediate Similarity	NPD2983	Phase 2
0.7329	Intermediate Similarity	NPD2982	Phase 2
0.7312	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7308	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7305	Intermediate Similarity	NPD6671	Approved
0.7299	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.729	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.729	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7262	Intermediate Similarity	NPD3787	Discontinued
0.726	Intermediate Similarity	NPD2981	Phase 2
0.7256	Intermediate Similarity	NPD1465	Phase 2
0.725	Intermediate Similarity	NPD1512	Approved
0.7244	Intermediate Similarity	NPD1549	Phase 2
0.7219	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7215	Intermediate Similarity	NPD5084	Clinical (unspecified phase)
0.7212	Intermediate Similarity	NPD3817	Phase 2
0.7198	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7193	Intermediate Similarity	NPD3751	Discontinued
0.7192	Intermediate Similarity	NPD422	Phase 1
0.719	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.719	Intermediate Similarity	NPD5124	Phase 1
0.7188	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7179	Intermediate Similarity	NPD1375	Discontinued
0.7161	Intermediate Similarity	NPD5588	Approved
0.7153	Intermediate Similarity	NPD968	Approved
0.7152	Intermediate Similarity	NPD3750	Approved
0.7152	Intermediate Similarity	NPD3892	Phase 2
0.7152	Intermediate Similarity	NPD8455	Phase 2
0.7151	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD228	Approved
0.7135	Intermediate Similarity	NPD7680	Approved
0.7125	Intermediate Similarity	NPD7212	Phase 2
0.7125	Intermediate Similarity	NPD7213	Phase 3
0.7124	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.7124	Intermediate Similarity	NPD3620	Phase 2
0.7117	Intermediate Similarity	NPD6055	Clinical (unspecified phase)
0.7115	Intermediate Similarity	NPD6100	Approved
0.7115	Intermediate Similarity	NPD3454	Phase 3
0.7115	Intermediate Similarity	NPD6099	Approved
0.7108	Intermediate Similarity	NPD6374	Clinical (unspecified phase)
0.7107	Intermediate Similarity	NPD5307	Clinical (unspecified phase)
0.7089	Intermediate Similarity	NPD5177	Phase 3
0.7089	Intermediate Similarity	NPD1652	Phase 2
0.7081	Intermediate Similarity	NPD7447	Phase 1
0.7078	Intermediate Similarity	NPD6355	Discontinued
0.7073	Intermediate Similarity	NPD4675	Approved
0.7073	Intermediate Similarity	NPD4678	Approved
0.7073	Intermediate Similarity	NPD4380	Phase 2
0.707	Intermediate Similarity	NPD2029	Clinical (unspecified phase)
0.7069	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7067	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.7059	Intermediate Similarity	NPD6232	Discontinued
0.7051	Intermediate Similarity	NPD6028	Clinical (unspecified phase)
0.7051	Intermediate Similarity	NPD6029	Clinical (unspecified phase)
0.7048	Intermediate Similarity	NPD2978	Approved
0.7048	Intermediate Similarity	NPD2977	Approved
0.7047	Intermediate Similarity	NPD6696	Suspended
0.7044	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7044	Intermediate Similarity	NPD7466	Approved
0.7044	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.7044	Intermediate Similarity	NPD6331	Phase 2
0.7044	Intermediate Similarity	NPD4110	Phase 3
0.7035	Intermediate Similarity	NPD7473	Discontinued
0.703	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7024	Intermediate Similarity	NPD7075	Discontinued
0.7022	Intermediate Similarity	NPD4663	Approved
0.7013	Intermediate Similarity	NPD1558	Phase 1
0.7006	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7006	Intermediate Similarity	NPD5402	Approved
0.6987	Remote Similarity	NPD4538	Approved
0.6987	Remote Similarity	NPD7097	Phase 1
0.6987	Remote Similarity	NPD4537	Clinical (unspecified phase)
0.6987	Remote Similarity	NPD4536	Approved
0.6987	Remote Similarity	NPD4978	Clinical (unspecified phase)
0.698	Remote Similarity	NPD3600	Clinical (unspecified phase)
0.6975	Remote Similarity	NPD4378	Clinical (unspecified phase)
0.6968	Remote Similarity	NPD5735	Approved
0.6962	Remote Similarity	NPD3540	Phase 1
0.6962	Remote Similarity	NPD5762	Approved
0.6962	Remote Similarity	NPD5763	Approved
0.6959	Remote Similarity	NPD7229	Phase 3
0.6957	Remote Similarity	NPD6783	Clinical (unspecified phase)
0.6949	Remote Similarity	NPD4577	Approved
0.6949	Remote Similarity	NPD4578	Approved
0.6948	Remote Similarity	NPD6233	Phase 2
0.6946	Remote Similarity	NPD7819	Suspended
0.6946	Remote Similarity	NPD7096	Clinical (unspecified phase)
0.6943	Remote Similarity	NPD1510	Phase 2
0.6943	Remote Similarity	NPD4108	Discontinued
0.6943	Remote Similarity	NPD5960	Phase 3
0.6939	Remote Similarity	NPD5125	Phase 3
0.6939	Remote Similarity	NPD5126	Approved
0.6933	Remote Similarity	NPD8651	Approved
0.6932	Remote Similarity	NPD7685	Pre-registration
0.6919	Remote Similarity	NPD2970	Approved
0.6919	Remote Similarity	NPD2969	Approved
0.6909	Remote Similarity	NPD4005	Discontinued
0.6905	Remote Similarity	NPD2560	Approved
0.6905	Remote Similarity	NPD2563	Approved
0.6901	Remote Similarity	NPD1247	Approved
0.6899	Remote Similarity	NPD2161	Phase 2
0.6899	Remote Similarity	NPD3539	Phase 1
0.6892	Remote Similarity	NPD3496	Discontinued
0.6889	Remote Similarity	NPD6842	Approved
0.6889	Remote Similarity	NPD6841	Approved
0.6889	Remote Similarity	NPD7906	Approved
0.6889	Remote Similarity	NPD6843	Phase 3
0.6883	Remote Similarity	NPD6798	Discontinued
0.6879	Remote Similarity	NPD2489	Approved
0.6879	Remote Similarity	NPD27	Approved
0.6879	Remote Similarity	NPD3021	Approved
0.6879	Remote Similarity	NPD3022	Approved
0.6875	Remote Similarity	NPD4236	Phase 3
0.6875	Remote Similarity	NPD4237	Approved
0.6867	Remote Similarity	NPD7028	Phase 2
0.6867	Remote Similarity	NPD4379	Clinical (unspecified phase)
0.686	Remote Similarity	NPD6071	Discontinued
0.686	Remote Similarity	NPD3051	Approved
0.6859	Remote Similarity	NPD1933	Approved
0.6857	Remote Similarity	NPD290	Approved
0.6855	Remote Similarity	NPD6005	Phase 3
0.6855	Remote Similarity	NPD6003	Clinical (unspecified phase)
0.6855	Remote Similarity	NPD6004	Phase 3
0.6855	Remote Similarity	NPD6006	Clinical (unspecified phase)
0.6855	Remote Similarity	NPD6002	Phase 3
0.6854	Remote Similarity	NPD7310	Approved
0.6854	Remote Similarity	NPD7313	Approved
0.6854	Remote Similarity	NPD7312	Approved
0.6854	Remote Similarity	NPD7311	Approved
0.6852	Remote Similarity	NPD7124	Phase 2
0.6845	Remote Similarity	NPD5929	Approved
0.6842	Remote Similarity	NPD6584	Phase 3
0.6835	Remote Similarity	NPD3748	Approved
0.6835	Remote Similarity	NPD7033	Discontinued
0.6829	Remote Similarity	NPD7314	Clinical (unspecified phase)
0.6828	Remote Similarity	NPD7157	Approved
0.6824	Remote Similarity	NPD5604	Discontinued
0.6824	Remote Similarity	NPD3749	Approved
0.6818	Remote Similarity	NPD7095	Approved

Structure

NPC474749 OpenBabel07101719242D 21 25 0 0 1 0 0 0 0 0999 V2000 3.5491 -1.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -1.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4067 2.5316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5823 0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9401 3.1361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -1.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 1.3090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6831 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4013 2.6361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9890 1.8271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 0.3090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6831 -2.6910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 1.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9890 3.4451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9401 2.1361 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 1 2 2 0 0 0 0 1 8 1 0 0 0 0 2 12 1 0 0 0 0 3 8 2 0 0 0 0 3 10 1 0 0 0 0 4 9 2 0 0 0 0 4 14 1 0 0 0 0 5 13 2 0 0 0 0 5 15 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 17 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 10 12 2 0 0 0 0 11 6 1 6 0 0 0 11 16 1 0 0 0 0 12 18 1 0 0 0 0 13 21 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 16 10 1 6 0 0 0 16 21 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44575281
ChEMBL	CHEMBL481262
ZINC

Physicochemical Properties

Molecular Weight:	284.07
ALogP:	-1.4161
MLogP:	2.67
XLogP:	1.797
# Rotatable Bonds:	1
Polar Surface Area:	57.15
# H-Bond Aceptor:	0
# H-Bond Donor:	1
# Rings:	5
# Heavy Atoms:	21

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