NPASS Natural Product

Natural Product: NPC470917

Natural Product ID:	NPC470917
Common Name:	Cchisanbicolorin A
IUPAC Name:
Synonyms:	Cchisanbicolorin A
Molecular Formula:	C24H30O4
Standard InCHIKey:	UYCUEIUSIQQSOB-UONOGXRCSA-N
Standard InCHI:	InChI=1S/C24H30O4/c1-13-9-16-11-15-7-6-8-18(15)23(27-4)21(16)20-17(10-14(13)2)12-19(26-3)24(28-5)22(20)25/h11-14,25H,6-10H2,1-5H3/t13-,14+/m0/s1
Canonical SMILES:	COc1cc2C[C@@H](C)[C@@H](C)Cc3c(c2c(c1OC)O)c(OC)c1c(c3)CCC1
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
NPO33401	schisandra sphenathera	Species	Schisandraceae	Eukaryota	Stems			PMID[23237974]

Biological Activity

Activity Type	# Activity
IC50	4
Others	1

Activity Type	# Activity
Cell Line	2
Organism	1
Others	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT176	Organism	Artemia salina	Artemia salina	LC50	=	20.2	ug/ml	2853205
NPT2	Others	Unspecified		IC50	=	36600	nM	17850214
NPT659	Cell Line	SMMC-7721	Homo sapiens	IC50	=	52700	nM	17850214
NPT2	Others	Unspecified		IC50	=	37500	nM	17850214
NPT165	Cell Line	HeLa	Homo sapiens	IC50	=	37100	nM	17850214

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 NPC470917 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	326
0.1-0.2	1322
0.2-0.3	2675
0.3-0.4	7255
0.4-0.5	6152
0.5-0.6	2586
0.6-0.7	5891
0.7-0.8	3760
0.8-0.85	594
0.85-0.9	255
0.9-0.95	73
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9478	High Similarity	NPC289258
0.9478	High Similarity	NPC206737
0.9478	High Similarity	NPC188378
0.9478	High Similarity	NPC469659
0.9478	High Similarity	NPC7515
0.9478	High Similarity	NPC56764
0.9478	High Similarity	NPC276026
0.9478	High Similarity	NPC555
0.9407	High Similarity	NPC55239
0.9407	High Similarity	NPC240279
0.9407	High Similarity	NPC180602
0.9407	High Similarity	NPC214853
0.9338	High Similarity	NPC133025
0.9275	High Similarity	NPC308768
0.9275	High Similarity	NPC12668
0.927	High Similarity	NPC86605
0.927	High Similarity	NPC242715
0.927	High Similarity	NPC56329
0.927	High Similarity	NPC301765
0.927	High Similarity	NPC3072
0.927	High Similarity	NPC156948
0.927	High Similarity	NPC22902
0.927	High Similarity	NPC46277
0.9203	High Similarity	NPC105847
0.9203	High Similarity	NPC243759
0.9203	High Similarity	NPC220344
0.9203	High Similarity	NPC218131
0.9203	High Similarity	NPC243996
0.9203	High Similarity	NPC275061
0.9203	High Similarity	NPC471183
0.9203	High Similarity	NPC132804
0.9197	High Similarity	NPC143139
0.9197	High Similarity	NPC30632
0.9197	High Similarity	NPC202846
0.9191	High Similarity	NPC125649
0.9191	High Similarity	NPC209199
0.9143	High Similarity	NPC133934
0.9143	High Similarity	NPC184641
0.9143	High Similarity	NPC184684
0.9143	High Similarity	NPC175838
0.913	High Similarity	NPC200935
0.913	High Similarity	NPC266006
0.913	High Similarity	NPC266453
0.913	High Similarity	NPC230919
0.913	High Similarity	NPC151656
0.9124	High Similarity	NPC69029
0.9124	High Similarity	NPC313081
0.9124	High Similarity	NPC108198
0.9124	High Similarity	NPC294884
0.9124	High Similarity	NPC158142
0.9124	High Similarity	NPC241241
0.9124	High Similarity	NPC10314
0.9124	High Similarity	NPC200557
0.9065	High Similarity	NPC29868
0.9065	High Similarity	NPC79622
0.9065	High Similarity	NPC184613
0.9065	High Similarity	NPC114171
0.9065	High Similarity	NPC212942
0.9065	High Similarity	NPC6300
0.9065	High Similarity	NPC230124
0.9051	High Similarity	NPC160697
0.9044	High Similarity	NPC102256
0.9044	High Similarity	NPC161958
0.9044	High Similarity	NPC14224
0.9037	High Similarity	NPC126836
0.903	High Similarity	NPC28765
0.9014	High Similarity	NPC73467
0.9014	High Similarity	NPC121661
0.9007	High Similarity	NPC183709
0.9	High Similarity	NPC295719
0.9	High Similarity	NPC73505
0.9	High Similarity	NPC165026
0.9	High Similarity	NPC34431
0.8986	High Similarity	NPC256262
0.8978	High Similarity	NPC32778
0.8971	High Similarity	NPC15543
0.8955	High Similarity	NPC252131
0.8951	High Similarity	NPC189239
0.8951	High Similarity	NPC166506
0.8951	High Similarity	NPC110763
0.8951	High Similarity	NPC197352
0.8944	High Similarity	NPC469630
0.8921	High Similarity	NPC205442
0.8905	High Similarity	NPC228843
0.8905	High Similarity	NPC6451
0.8889	High Similarity	NPC23012
0.8889	High Similarity	NPC154866
0.8889	High Similarity	NPC154971
0.8889	High Similarity	NPC283114
0.8889	High Similarity	NPC252286
0.8889	High Similarity	NPC207702
0.8889	High Similarity	NPC149008
0.8881	High Similarity	NPC87883
0.8881	High Similarity	NPC76451
0.8881	High Similarity	NPC469795
0.8873	High Similarity	NPC191231
0.8857	High Similarity	NPC201145
0.8857	High Similarity	NPC6262
0.8857	High Similarity	NPC73535
0.8857	High Similarity	NPC90615
0.8857	High Similarity	NPC272157
0.8857	High Similarity	NPC25111
0.8832	High Similarity	NPC232275
0.8832	High Similarity	NPC474356
0.8832	High Similarity	NPC45715
0.8832	High Similarity	NPC12275
0.8815	High Similarity	NPC236791
0.8815	High Similarity	NPC127587
0.8815	High Similarity	NPC266555
0.8815	High Similarity	NPC21563
0.8815	High Similarity	NPC236760
0.8815	High Similarity	NPC324112
0.8815	High Similarity	NPC82679
0.8815	High Similarity	NPC246620
0.8815	High Similarity	NPC169474
0.8815	High Similarity	NPC74817
0.8815	High Similarity	NPC124452
0.8815	High Similarity	NPC282000
0.8815	High Similarity	NPC159968
0.8815	High Similarity	NPC293054
0.8803	High Similarity	NPC87725
0.8803	High Similarity	NPC263261
0.8803	High Similarity	NPC265075
0.8794	High Similarity	NPC53722
0.8794	High Similarity	NPC260741
0.8794	High Similarity	NPC290714
0.8794	High Similarity	NPC70682
0.8794	High Similarity	NPC201404
0.8786	High Similarity	NPC114155
0.8786	High Similarity	NPC300846
0.8786	High Similarity	NPC476639
0.8768	High Similarity	NPC175067
0.8768	High Similarity	NPC204215
0.8759	High Similarity	NPC192687
0.8759	High Similarity	NPC126291
0.8759	High Similarity	NPC311680
0.8759	High Similarity	NPC474054
0.8759	High Similarity	NPC224157
0.8759	High Similarity	NPC87794
0.8759	High Similarity	NPC299221
0.8759	High Similarity	NPC234488
0.8759	High Similarity	NPC51840
0.8759	High Similarity	NPC233980
0.8759	High Similarity	NPC211758
0.875	High Similarity	NPC472968
0.875	High Similarity	NPC473108
0.8741	High Similarity	NPC82299
0.8741	High Similarity	NPC28730
0.8741	High Similarity	NPC277784
0.8741	High Similarity	NPC41782
0.8741	High Similarity	NPC229172
0.8741	High Similarity	NPC36531
0.8741	High Similarity	NPC44748
0.8741	High Similarity	NPC103637
0.8741	High Similarity	NPC18924
0.8741	High Similarity	NPC78974
0.8741	High Similarity	NPC214406
0.8741	High Similarity	NPC223136
0.8741	High Similarity	NPC223953
0.8741	High Similarity	NPC230538
0.8741	High Similarity	NPC103823
0.8732	High Similarity	NPC259519
0.8732	High Similarity	NPC266650
0.8714	High Similarity	NPC283009
0.8714	High Similarity	NPC111655
0.8714	High Similarity	NPC261873
0.8705	High Similarity	NPC158331
0.8699	High Similarity	NPC474397
0.8699	High Similarity	NPC116019
0.8699	High Similarity	NPC262297
0.8696	High Similarity	NPC184928
0.8696	High Similarity	NPC149337
0.8696	High Similarity	NPC141493
0.8696	High Similarity	NPC471983
0.8696	High Similarity	NPC474017
0.869	High Similarity	NPC221318
0.8686	High Similarity	NPC58164
0.8686	High Similarity	NPC10225
0.8686	High Similarity	NPC190144
0.8681	High Similarity	NPC324962
0.8681	High Similarity	NPC85264
0.8681	High Similarity	NPC47633
0.8681	High Similarity	NPC477616
0.8681	High Similarity	NPC258083
0.8681	High Similarity	NPC102044
0.8676	High Similarity	NPC473221
0.8676	High Similarity	NPC471986
0.8671	High Similarity	NPC35216
0.8671	High Similarity	NPC71046
0.8671	High Similarity	NPC472089
0.8671	High Similarity	NPC19158
0.8667	High Similarity	NPC82483
0.8667	High Similarity	NPC299584
0.8667	High Similarity	NPC105925
0.8667	High Similarity	NPC472093
0.8667	High Similarity	NPC234400
0.8667	High Similarity	NPC17943
0.8667	High Similarity	NPC265483
0.8667	High Similarity	NPC251855
0.8667	High Similarity	NPC60885

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC470917 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	324
0.1-0.2	951
0.2-0.3	1616
0.3-0.4	2873
0.4-0.5	1765
0.5-0.6	957
0.6-0.7	574
0.7-0.8	93
0.8-0.85	7
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8551	High Similarity	NPD3027	Phase 3
0.8273	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.8214	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.8156	Intermediate Similarity	NPD4625	Phase 3
0.8112	Intermediate Similarity	NPD3620	Phase 2
0.8112	Intermediate Similarity	NPD1613	Approved
0.8112	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.8112	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7975	Intermediate Similarity	NPD6234	Discontinued
0.7885	Intermediate Similarity	NPD37	Approved
0.7847	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7826	Intermediate Similarity	NPD6232	Discontinued
0.7817	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.7791	Intermediate Similarity	NPD7473	Discontinued
0.7762	Intermediate Similarity	NPD3018	Phase 2
0.7736	Intermediate Similarity	NPD4966	Approved
0.7736	Intermediate Similarity	NPD4967	Phase 2
0.7736	Intermediate Similarity	NPD4965	Approved
0.773	Intermediate Similarity	NPD3600	Clinical (unspecified phase)
0.773	Intermediate Similarity	NPD4749	Approved
0.7708	Intermediate Similarity	NPD4908	Phase 1
0.7704	Intermediate Similarity	NPD5283	Phase 1
0.7682	Intermediate Similarity	NPD6674	Discontinued
0.7639	Intermediate Similarity	NPD2861	Phase 2
0.7636	Intermediate Similarity	NPD7228	Approved
0.7619	Intermediate Similarity	NPD4060	Phase 1
0.7606	Intermediate Similarity	NPD2983	Phase 2
0.7606	Intermediate Similarity	NPD2982	Phase 2
0.7603	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7589	Intermediate Similarity	NPD1610	Phase 2
0.7566	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7556	Intermediate Similarity	NPD228	Approved
0.7546	Intermediate Similarity	NPD7199	Phase 2
0.7535	Intermediate Similarity	NPD2981	Phase 2
0.75	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7485	Intermediate Similarity	NPD5844	Phase 1
0.7465	Intermediate Similarity	NPD3705	Approved
0.7455	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7438	Intermediate Similarity	NPD1934	Approved
0.7431	Intermediate Similarity	NPD6696	Suspended
0.7407	Intermediate Similarity	NPD4750	Phase 3
0.7407	Intermediate Similarity	NPD3021	Approved
0.7407	Intermediate Similarity	NPD3022	Approved
0.74	Intermediate Similarity	NPD4097	Suspended
0.7391	Intermediate Similarity	NPD2801	Approved
0.7361	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD3657	Discovery
0.7324	Intermediate Similarity	NPD4626	Approved
0.732	Intermediate Similarity	NPD5763	Approved
0.732	Intermediate Similarity	NPD5762	Approved
0.7305	Intermediate Similarity	NPD1548	Phase 1
0.7301	Intermediate Similarity	NPD3882	Suspended
0.729	Intermediate Similarity	NPD3892	Phase 2
0.7284	Intermediate Similarity	NPD1465	Phase 2
0.726	Intermediate Similarity	NPD3094	Phase 2
0.7255	Intermediate Similarity	NPD6099	Approved
0.7255	Intermediate Similarity	NPD6100	Approved
0.725	Intermediate Similarity	NPD4005	Discontinued
0.7246	Intermediate Similarity	NPD7635	Approved
0.7219	Intermediate Similarity	NPD5735	Approved
0.7215	Intermediate Similarity	NPD2533	Approved
0.7215	Intermediate Similarity	NPD2532	Approved
0.7215	Intermediate Similarity	NPD2534	Approved
0.7211	Intermediate Similarity	NPD4624	Approved
0.7208	Intermediate Similarity	NPD3540	Phase 1
0.7195	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7192	Intermediate Similarity	NPD1283	Approved
0.717	Intermediate Similarity	NPD1940	Clinical (unspecified phase)
0.717	Intermediate Similarity	NPD5261	Clinical (unspecified phase)
0.7152	Intermediate Similarity	NPD1511	Approved
0.7152	Intermediate Similarity	NPD4055	Discovery
0.7151	Intermediate Similarity	NPD7240	Approved
0.7143	Intermediate Similarity	NPD3539	Phase 1
0.7134	Intermediate Similarity	NPD5307	Clinical (unspecified phase)
0.7133	Intermediate Similarity	NPD1651	Approved
0.7126	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.7126	Intermediate Similarity	NPD6959	Discontinued
0.7103	Intermediate Similarity	NPD3092	Approved
0.7101	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7101	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7101	Intermediate Similarity	NPD6166	Phase 2
0.7097	Intermediate Similarity	NPD2029	Clinical (unspecified phase)
0.7089	Intermediate Similarity	NPD7124	Phase 2
0.7081	Intermediate Similarity	NPD1653	Approved
0.707	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7066	Intermediate Similarity	NPD5494	Approved
0.7063	Intermediate Similarity	NPD1512	Approved
0.7051	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7048	Intermediate Similarity	NPD7975	Clinical (unspecified phase)
0.7044	Intermediate Similarity	NPD4357	Discontinued
0.7042	Intermediate Similarity	NPD7340	Approved
0.7039	Intermediate Similarity	NPD1558	Phase 1
0.702	Intermediate Similarity	NPD5110	Phase 2
0.702	Intermediate Similarity	NPD5111	Phase 2
0.702	Intermediate Similarity	NPD5109	Approved
0.7018	Intermediate Similarity	NPD3818	Discontinued
0.7014	Intermediate Similarity	NPD5691	Approved
0.7013	Intermediate Similarity	NPD6111	Discontinued
0.7007	Intermediate Similarity	NPD5327	Phase 3
0.7	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.6994	Remote Similarity	NPD4380	Phase 2
0.6986	Remote Similarity	NPD1281	Approved
0.6986	Remote Similarity	NPD1611	Approved
0.6982	Remote Similarity	NPD7229	Phase 3
0.6962	Remote Similarity	NPD6331	Phase 2
0.6959	Remote Similarity	NPD8651	Approved
0.6954	Remote Similarity	NPD6559	Discontinued
0.6951	Remote Similarity	NPD5090	Approved
0.6951	Remote Similarity	NPD5089	Approved
0.695	Remote Similarity	NPD1398	Phase 1
0.6948	Remote Similarity	NPD1607	Approved
0.6944	Remote Similarity	NPD3091	Approved
0.6936	Remote Similarity	NPD7074	Phase 3
0.6932	Remote Similarity	NPD8054	Approved
0.6932	Remote Similarity	NPD8053	Approved
0.6928	Remote Similarity	NPD4140	Approved
0.6928	Remote Similarity	NPD2979	Phase 3
0.6928	Remote Similarity	NPD2238	Phase 2
0.6928	Remote Similarity	NPD3817	Phase 2
0.6923	Remote Similarity	NPD2438	Suspended
0.6923	Remote Similarity	NPD2935	Discontinued
0.6918	Remote Similarity	NPD2219	Phase 1
0.6908	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.6901	Remote Similarity	NPD2489	Approved
0.6901	Remote Similarity	NPD27	Approved
0.6899	Remote Similarity	NPD5177	Phase 3
0.6894	Remote Similarity	NPD4160	Clinical (unspecified phase)
0.6894	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6893	Remote Similarity	NPD8055	Clinical (unspecified phase)
0.6892	Remote Similarity	NPD1669	Approved
0.689	Remote Similarity	NPD4678	Approved
0.689	Remote Similarity	NPD4675	Approved
0.6889	Remote Similarity	NPD940	Approved
0.6889	Remote Similarity	NPD846	Approved
0.6884	Remote Similarity	NPD2342	Discontinued
0.6883	Remote Similarity	NPD6355	Discontinued
0.6879	Remote Similarity	NPD7054	Approved
0.6875	Remote Similarity	NPD4577	Approved
0.6875	Remote Similarity	NPD7313	Approved
0.6875	Remote Similarity	NPD5536	Phase 2
0.6875	Remote Similarity	NPD7310	Approved
0.6875	Remote Similarity	NPD7312	Approved
0.6875	Remote Similarity	NPD4578	Approved
0.6875	Remote Similarity	NPD7311	Approved
0.6872	Remote Similarity	NPD8397	Clinical (unspecified phase)
0.6871	Remote Similarity	NPD422	Phase 1
0.6867	Remote Similarity	NPD5929	Approved
0.6867	Remote Similarity	NPD7819	Suspended
0.6855	Remote Similarity	NPD4109	Clinical (unspecified phase)
0.6855	Remote Similarity	NPD3750	Approved
0.6855	Remote Similarity	NPD4110	Phase 3
0.6854	Remote Similarity	NPD4663	Approved
0.6853	Remote Similarity	NPD6671	Approved
0.6849	Remote Similarity	NPD5125	Phase 3
0.6849	Remote Similarity	NPD5126	Approved
0.6848	Remote Similarity	NPD7237	Clinical (unspecified phase)
0.6845	Remote Similarity	NPD7832	Clinical (unspecified phase)
0.6845	Remote Similarity	NPD7831	Phase 2
0.6845	Remote Similarity	NPD7833	Phase 2
0.6842	Remote Similarity	NPD2970	Approved
0.6842	Remote Similarity	NPD2969	Approved
0.6839	Remote Similarity	NPD6353	Approved
0.6839	Remote Similarity	NPD7472	Approved
0.6839	Remote Similarity	NPD2157	Approved
0.6836	Remote Similarity	NPD7309	Approved
0.6832	Remote Similarity	NPD7040	Clinical (unspecified phase)
0.6832	Remote Similarity	NPD7390	Discontinued
0.6832	Remote Similarity	NPD7041	Phase 2
0.6832	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.6829	Remote Similarity	NPD6055	Clinical (unspecified phase)
0.6826	Remote Similarity	NPD6374	Clinical (unspecified phase)
0.6824	Remote Similarity	NPD8127	Discontinued
0.6824	Remote Similarity	NPD2230	Approved
0.6824	Remote Similarity	NPD2233	Approved
0.6824	Remote Similarity	NPD2232	Approved
0.6818	Remote Similarity	NPD1240	Approved
0.6816	Remote Similarity	NPD7906	Approved
0.6815	Remote Similarity	NPD1242	Phase 1
0.6813	Remote Similarity	NPD2677	Approved
0.681	Remote Similarity	NPD6980	Clinical (unspecified phase)
0.6795	Remote Similarity	NPD4537	Clinical (unspecified phase)
0.6795	Remote Similarity	NPD4536	Approved
0.6795	Remote Similarity	NPD4538	Approved
0.6792	Remote Similarity	NPD3060	Approved
0.6788	Remote Similarity	NPD7028	Phase 2
0.6784	Remote Similarity	NPD3051	Approved
0.6781	Remote Similarity	NPD1357	Approved
0.6774	Remote Similarity	NPD5124	Phase 1
0.6774	Remote Similarity	NPD230	Phase 1
0.6774	Remote Similarity	NPD5123	Clinical (unspecified phase)
0.6772	Remote Similarity	NPD7266	Discontinued
0.6765	Remote Similarity	NPD4666	Phase 3
0.6757	Remote Similarity	NPD1091	Approved
0.6753	Remote Similarity	NPD2674	Phase 3
0.6752	Remote Similarity	NPD1510	Phase 2
0.6752	Remote Similarity	NPD4108	Discontinued
0.6752	Remote Similarity	NPD5588	Approved
0.6752	Remote Similarity	NPD1509	Clinical (unspecified phase)
0.675	Remote Similarity	NPD7003	Approved

Structure

NPC470917 OpenBabel07101719152D 28 31 0 0 1 0 0 0 0 0999 V2000 -1.3395 -4.9117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5488 -3.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4219 0.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3629 0.5433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4531 0.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8537 -2.8473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2843 -3.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2843 -2.0636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6538 -2.3629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5240 -3.8161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4531 -0.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9687 -4.0167 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6538 -3.3317 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3629 -3.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6850 -3.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9687 -1.6779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3629 -2.3629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9688 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6850 -2.3629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4844 -0.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5240 -1.8786 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 1.4531 -0.8390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4531 0.8390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5240 0.0589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4844 0.8390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 15 1 0 0 0 0 8 18 1 0 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 10 14 1 0 0 0 0 10 17 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 12 19 1 0 0 0 0 13 1 1 6 0 0 0 13 14 1 0 0 0 0 14 2 1 6 0 0 0 15 18 1 0 0 0 0 16 21 2 0 0 0 0 17 20 1 0 0 0 0 18 23 2 0 0 0 0 19 24 2 0 0 0 0 19 26 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	71717932
ChEMBL	CHEMBL2313862
ZINC

Physicochemical Properties

Molecular Weight:	382.21
ALogP:	0.1303
MLogP:	3.66
XLogP:	5.8
# Rotatable Bonds:	9
Polar Surface Area:	47.92
# H-Bond Aceptor:	0
# H-Bond Donor:	1
# Rings:	4
# Heavy Atoms:	28

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