NPASS Natural Product

Natural Product: NPC32778

Natural Product ID:	NPC32778
Common Name:	3,8,9-Trimethoxy-5H-Dibenzo[A,C]-Cycloheptene-2,10-Diol
IUPAC Name:	3,4,9-trimethoxy-7H-dibenzo[3,4-a:4',5'-d][7]annulene-2,10-diol
Synonyms:
Molecular Formula:	C18H18O5
Standard InCHIKey:	JNKXHKCNCXJVML-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C18H18O5/c1-21-16-7-10-5-4-6-11-13(12(10)8-14(16)19)9-15(20)18(23-3)17(11)22-2/h4,6-9,19-20H,5H2,1-3H3
Canonical SMILES:	COc1c2C=CCc3c(c2cc(c1OC)O)cc(O)c(c3)OC
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
NPO32946	dendrolobium tanceolatum	Species	Fabaceae	Eukaryota	roots			PMID[15217275]

Biological Activity

Activity Type	# Activity
MIC	1

Activity Type	# Activity
Organism	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT88	Organism	Mycobacterium tuberculosis	Mycobacterium tuberculosis	MIC	=	50	ug/ml	PubChem BioAssay data set

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 NPC32778 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	288
0.1-0.2	1275
0.2-0.3	2785
0.3-0.4	8343
0.4-0.5	4878
0.5-0.6	2456
0.6-0.7	4944
0.7-0.8	4675
0.8-0.85	654
0.85-0.9	414
0.9-0.95	158
0.95-1	19

Similarity Score	Similarity Level	Natural Product ID
0.9762	High Similarity	NPC126836
0.9603	High Similarity	NPC154866
0.9538	High Similarity	NPC200557
0.9538	High Similarity	NPC158142
0.9538	High Similarity	NPC108198
0.9538	High Similarity	NPC69029
0.9538	High Similarity	NPC10314
0.9538	High Similarity	NPC294884
0.9524	High Similarity	NPC246620
0.9524	High Similarity	NPC236791
0.9524	High Similarity	NPC169474
0.9524	High Similarity	NPC74817
0.9524	High Similarity	NPC124452
0.9524	High Similarity	NPC159968
0.9524	High Similarity	NPC293054
0.9524	High Similarity	NPC82679
0.9524	High Similarity	NPC266555
0.9524	High Similarity	NPC282000
0.9524	High Similarity	NPC324112
0.9466	High Similarity	NPC143139
0.9466	High Similarity	NPC202846
0.9462	High Similarity	NPC56764
0.9462	High Similarity	NPC289258
0.9462	High Similarity	NPC276026
0.9462	High Similarity	NPC555
0.9462	High Similarity	NPC206737
0.9462	High Similarity	NPC188378
0.9462	High Similarity	NPC469659
0.9462	High Similarity	NPC125649
0.9462	High Similarity	NPC7515
0.9444	High Similarity	NPC78974
0.9444	High Similarity	NPC223953
0.9444	High Similarity	NPC18924
0.9444	High Similarity	NPC223136
0.9444	High Similarity	NPC214406
0.9444	High Similarity	NPC103823
0.9444	High Similarity	NPC28730
0.9444	High Similarity	NPC44748
0.9394	High Similarity	NPC242715
0.9394	High Similarity	NPC56329
0.9389	High Similarity	NPC313081
0.9389	High Similarity	NPC214853
0.9389	High Similarity	NPC240279
0.9389	High Similarity	NPC241241
0.9389	High Similarity	NPC55239
0.9389	High Similarity	NPC180602
0.938	High Similarity	NPC15543
0.937	High Similarity	NPC127587
0.937	High Similarity	NPC106511
0.9365	High Similarity	NPC60885
0.9365	High Similarity	NPC233410
0.9365	High Similarity	NPC472093
0.9365	High Similarity	NPC299584
0.9365	High Similarity	NPC208950
0.9365	High Similarity	NPC475169
0.9365	High Similarity	NPC57490
0.9365	High Similarity	NPC105925
0.9365	High Similarity	NPC193544
0.9365	High Similarity	NPC203133
0.9365	High Similarity	NPC221077
0.9365	High Similarity	NPC17943
0.9365	High Similarity	NPC251855
0.9365	High Similarity	NPC117214
0.9365	High Similarity	NPC298757
0.9365	High Similarity	NPC82483
0.9365	High Similarity	NPC116907
0.9365	High Similarity	NPC234400
0.9365	High Similarity	NPC265483
0.9323	High Similarity	NPC243996
0.9323	High Similarity	NPC275061
0.9323	High Similarity	NPC212942
0.9323	High Similarity	NPC29868
0.9323	High Similarity	NPC132804
0.9323	High Similarity	NPC79622
0.9323	High Similarity	NPC220344
0.9318	High Similarity	NPC133025
0.9318	High Similarity	NPC30632
0.9313	High Similarity	NPC160697
0.9313	High Similarity	NPC209199
0.9308	High Similarity	NPC6451
0.9302	High Similarity	NPC311680
0.9302	High Similarity	NPC299221
0.9302	High Similarity	NPC234488
0.9302	High Similarity	NPC51840
0.9297	High Similarity	NPC28765
0.9291	High Similarity	NPC76451
0.9286	High Similarity	NPC5796
0.9286	High Similarity	NPC206487
0.9254	High Similarity	NPC12668
0.9254	High Similarity	NPC308768
0.9248	High Similarity	NPC266453
0.9248	High Similarity	NPC22902
0.9248	High Similarity	NPC230919
0.9248	High Similarity	NPC3072
0.9248	High Similarity	NPC156948
0.9248	High Similarity	NPC200935
0.9248	High Similarity	NPC301765
0.9248	High Similarity	NPC86605
0.9248	High Similarity	NPC46277
0.9242	High Similarity	NPC256262
0.9231	High Similarity	NPC474356
0.9231	High Similarity	NPC232275
0.9231	High Similarity	NPC45715
0.9231	High Similarity	NPC12275
0.9225	High Similarity	NPC10225
0.9225	High Similarity	NPC58164
0.9225	High Similarity	NPC212015
0.9219	High Similarity	NPC236760
0.9219	High Similarity	NPC252131
0.9206	High Similarity	NPC136319
0.9206	High Similarity	NPC197757
0.9206	High Similarity	NPC282496
0.9206	High Similarity	NPC228922
0.9206	High Similarity	NPC233526
0.9206	High Similarity	NPC95168
0.9206	High Similarity	NPC84086
0.9206	High Similarity	NPC121115
0.9179	High Similarity	NPC218131
0.9179	High Similarity	NPC243759
0.9179	High Similarity	NPC184613
0.9179	High Similarity	NPC471183
0.9179	High Similarity	NPC105847
0.9173	High Similarity	NPC205442
0.916	High Similarity	NPC161958
0.916	High Similarity	NPC14224
0.9154	High Similarity	NPC224157
0.9154	High Similarity	NPC192687
0.9147	High Similarity	NPC186843
0.9147	High Similarity	NPC266691
0.9147	High Similarity	NPC206615
0.9147	High Similarity	NPC470213
0.9147	High Similarity	NPC98631
0.9127	High Similarity	NPC473411
0.9127	High Similarity	NPC71579
0.9127	High Similarity	NPC41562
0.9127	High Similarity	NPC262253
0.9118	High Similarity	NPC175838
0.9118	High Similarity	NPC183709
0.9111	High Similarity	NPC472091
0.9111	High Similarity	NPC472092
0.9111	High Similarity	NPC109240
0.9111	High Similarity	NPC472090
0.9104	High Similarity	NPC73535
0.9104	High Similarity	NPC90615
0.9104	High Similarity	NPC272157
0.9104	High Similarity	NPC201145
0.9104	High Similarity	NPC266006
0.9104	High Similarity	NPC25111
0.9104	High Similarity	NPC6262
0.9104	High Similarity	NPC151656
0.9091	High Similarity	NPC475840
0.9084	High Similarity	NPC474017
0.9077	High Similarity	NPC190144
0.9077	High Similarity	NPC170844
0.9077	High Similarity	NPC476968
0.907	High Similarity	NPC210355
0.907	High Similarity	NPC21563
0.9051	High Similarity	NPC469630
0.9048	High Similarity	NPC75713
0.9044	High Similarity	NPC472089
0.9037	High Similarity	NPC230124
0.9037	High Similarity	NPC6300
0.9037	High Similarity	NPC55947
0.9037	High Similarity	NPC114171
0.903	High Similarity	NPC270456
0.903	High Similarity	NPC300846
0.903	High Similarity	NPC265433
0.903	High Similarity	NPC248727
0.903	High Similarity	NPC476639
0.903	High Similarity	NPC114155
0.903	High Similarity	NPC162659
0.903	High Similarity	NPC234952
0.9023	High Similarity	NPC317380
0.9015	High Similarity	NPC127624
0.9015	High Similarity	NPC202762
0.9015	High Similarity	NPC86655
0.9015	High Similarity	NPC102256
0.8986	High Similarity	NPC469795
0.8978	High Similarity	NPC472088
0.8978	High Similarity	NPC470917
0.8978	High Similarity	NPC184684
0.8978	High Similarity	NPC472087
0.8978	High Similarity	NPC184641
0.8978	High Similarity	NPC133934
0.8971	High Similarity	NPC266650
0.8971	High Similarity	NPC295719
0.8971	High Similarity	NPC34431
0.8971	High Similarity	NPC165026
0.8971	High Similarity	NPC73505
0.8968	High Similarity	NPC166759
0.8968	High Similarity	NPC102639
0.8963	High Similarity	NPC35550
0.8955	High Similarity	NPC474206
0.8955	High Similarity	NPC112246
0.8955	High Similarity	NPC94750
0.8955	High Similarity	NPC121812
0.8955	High Similarity	NPC261873
0.8955	High Similarity	NPC111655
0.8955	High Similarity	NPC283009
0.8955	High Similarity	NPC470356

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC32778 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	286
0.1-0.2	974
0.2-0.3	1491
0.3-0.4	2793
0.4-0.5	1802
0.5-0.6	963
0.6-0.7	688
0.7-0.8	149
0.8-0.85	10
0.85-0.9	4
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9077	High Similarity	NPD3027	Phase 3
0.8712	High Similarity	NPD1529	Clinical (unspecified phase)
0.8636	High Similarity	NPD1530	Clinical (unspecified phase)
0.8593	High Similarity	NPD1612	Clinical (unspecified phase)
0.8593	High Similarity	NPD1613	Approved
0.8358	Intermediate Similarity	NPD3018	Phase 2
0.8235	Intermediate Similarity	NPD4625	Phase 3
0.8195	Intermediate Similarity	NPD2983	Phase 2
0.8195	Intermediate Similarity	NPD2982	Phase 2
0.8189	Intermediate Similarity	NPD5283	Phase 1
0.8175	Intermediate Similarity	NPD228	Approved
0.8162	Intermediate Similarity	NPD4908	Phase 1
0.812	Intermediate Similarity	NPD2981	Phase 2
0.8045	Intermediate Similarity	NPD1610	Phase 2
0.8043	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7926	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7926	Intermediate Similarity	NPD3600	Clinical (unspecified phase)
0.7879	Intermediate Similarity	NPD1548	Phase 1
0.7874	Intermediate Similarity	NPD3021	Approved
0.7874	Intermediate Similarity	NPD3022	Approved
0.7829	Intermediate Similarity	NPD1934	Approved
0.7806	Intermediate Similarity	NPD6234	Discontinued
0.7801	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.7801	Intermediate Similarity	NPD4060	Phase 1
0.7801	Intermediate Similarity	NPD3620	Phase 2
0.7794	Intermediate Similarity	NPD4749	Approved
0.7778	Intermediate Similarity	NPD2801	Approved
0.7771	Intermediate Similarity	NPD6232	Discontinued
0.7754	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.7742	Intermediate Similarity	NPD4055	Discovery
0.7724	Intermediate Similarity	NPD3540	Phase 1
0.7712	Intermediate Similarity	NPD37	Approved
0.7677	Intermediate Similarity	NPD3882	Suspended
0.7662	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7655	Intermediate Similarity	NPD3539	Phase 1
0.7647	Intermediate Similarity	NPD3705	Approved
0.7632	Intermediate Similarity	NPD4005	Discontinued
0.7625	Intermediate Similarity	NPD7473	Discontinued
0.7595	Intermediate Similarity	NPD7199	Phase 2
0.7571	Intermediate Similarity	NPD2861	Phase 2
0.7564	Intermediate Similarity	NPD4966	Approved
0.7564	Intermediate Similarity	NPD4965	Approved
0.7564	Intermediate Similarity	NPD4967	Phase 2
0.7552	Intermediate Similarity	NPD1558	Phase 1
0.755	Intermediate Similarity	NPD1940	Clinical (unspecified phase)
0.7548	Intermediate Similarity	NPD1465	Phase 2
0.7535	Intermediate Similarity	NPD5109	Approved
0.7535	Intermediate Similarity	NPD5111	Phase 2
0.7535	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7535	Intermediate Similarity	NPD5110	Phase 2
0.7533	Intermediate Similarity	NPD1511	Approved
0.7532	Intermediate Similarity	NPD5089	Approved
0.7532	Intermediate Similarity	NPD5090	Approved
0.7517	Intermediate Similarity	NPD5307	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7483	Intermediate Similarity	NPD2029	Clinical (unspecified phase)
0.7469	Intermediate Similarity	NPD7228	Approved
0.7467	Intermediate Similarity	NPD7124	Phase 2
0.7462	Intermediate Similarity	NPD4750	Phase 3
0.746	Intermediate Similarity	NPD940	Approved
0.746	Intermediate Similarity	NPD846	Approved
0.7453	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7453	Intermediate Similarity	NPD6166	Phase 2
0.7453	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7452	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7451	Intermediate Similarity	NPD1653	Approved
0.7434	Intermediate Similarity	NPD1512	Approved
0.7423	Intermediate Similarity	NPD5844	Phase 1
0.7417	Intermediate Similarity	NPD4357	Discontinued
0.7413	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7407	Intermediate Similarity	NPD5536	Phase 2
0.7391	Intermediate Similarity	NPD422	Phase 1
0.7383	Intermediate Similarity	NPD6674	Discontinued
0.7381	Intermediate Similarity	NPD1242	Phase 1
0.7372	Intermediate Similarity	NPD4626	Approved
0.7365	Intermediate Similarity	NPD8054	Approved
0.7365	Intermediate Similarity	NPD8053	Approved
0.7333	Intermediate Similarity	NPD3750	Approved
0.7333	Intermediate Similarity	NPD3892	Phase 2
0.7315	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.731	Intermediate Similarity	NPD1240	Approved
0.7297	Intermediate Similarity	NPD6100	Approved
0.7297	Intermediate Similarity	NPD6099	Approved
0.7296	Intermediate Similarity	NPD7975	Clinical (unspecified phase)
0.7279	Intermediate Similarity	NPD6111	Discontinued
0.7278	Intermediate Similarity	NPD3817	Phase 2
0.7273	Intermediate Similarity	NPD7074	Phase 3
0.7267	Intermediate Similarity	NPD3060	Approved
0.7259	Intermediate Similarity	NPD6671	Approved
0.7259	Intermediate Similarity	NPD7157	Approved
0.7259	Intermediate Similarity	NPD709	Approved
0.7256	Intermediate Similarity	NPD3818	Discontinued
0.7252	Intermediate Similarity	NPD2684	Approved
0.7244	Intermediate Similarity	NPD4675	Approved
0.7244	Intermediate Similarity	NPD4678	Approved
0.7241	Intermediate Similarity	NPD2674	Phase 3
0.7234	Intermediate Similarity	NPD8651	Approved
0.723	Intermediate Similarity	NPD1510	Phase 2
0.7215	Intermediate Similarity	NPD4585	Approved
0.7212	Intermediate Similarity	NPD7054	Approved
0.7211	Intermediate Similarity	NPD1607	Approved
0.7211	Intermediate Similarity	NPD4097	Suspended
0.7208	Intermediate Similarity	NPD5261	Clinical (unspecified phase)
0.7192	Intermediate Similarity	NPD2238	Phase 2
0.7192	Intermediate Similarity	NPD943	Approved
0.719	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7174	Intermediate Similarity	NPD1357	Approved
0.7174	Intermediate Similarity	NPD1651	Approved
0.7171	Intermediate Similarity	NPD2677	Approved
0.7171	Intermediate Similarity	NPD2219	Phase 1
0.717	Intermediate Similarity	NPD2563	Approved
0.717	Intermediate Similarity	NPD2560	Approved
0.7169	Intermediate Similarity	NPD7472	Approved
0.7165	Intermediate Similarity	NPD3020	Approved
0.7164	Intermediate Similarity	NPD7843	Approved
0.7163	Intermediate Similarity	NPD1669	Approved
0.7161	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7152	Intermediate Similarity	NPD5177	Phase 3
0.7143	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD7447	Phase 1
0.7143	Intermediate Similarity	NPD1091	Approved
0.7134	Intermediate Similarity	NPD4380	Phase 2
0.7133	Intermediate Similarity	NPD7266	Discontinued
0.7133	Intermediate Similarity	NPD5762	Approved
0.7133	Intermediate Similarity	NPD5763	Approved
0.7126	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7114	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7113	Intermediate Similarity	NPD2922	Phase 1
0.7113	Intermediate Similarity	NPD1283	Approved
0.7113	Intermediate Similarity	NPD6696	Suspended
0.7107	Intermediate Similarity	NPD7819	Suspended
0.7103	Intermediate Similarity	NPD7095	Approved
0.7092	Intermediate Similarity	NPD2232	Approved
0.7092	Intermediate Similarity	NPD2230	Approved
0.7092	Intermediate Similarity	NPD2233	Approved
0.7078	Intermediate Similarity	NPD7212	Phase 2
0.7078	Intermediate Similarity	NPD7213	Phase 3
0.7067	Intermediate Similarity	NPD2935	Discontinued
0.7063	Intermediate Similarity	NPD2859	Approved
0.7063	Intermediate Similarity	NPD2860	Approved
0.7059	Intermediate Similarity	NPD5241	Discontinued
0.7059	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.7055	Intermediate Similarity	NPD3145	Approved
0.7055	Intermediate Similarity	NPD3144	Approved
0.705	Intermediate Similarity	NPD5691	Approved
0.7045	Intermediate Similarity	NPD290	Approved
0.7039	Intermediate Similarity	NPD4236	Phase 3
0.7039	Intermediate Similarity	NPD4237	Approved
0.7037	Intermediate Similarity	NPD7635	Approved
0.7032	Intermediate Similarity	NPD4160	Clinical (unspecified phase)
0.7027	Intermediate Similarity	NPD3657	Discovery
0.7027	Intermediate Similarity	NPD6355	Discontinued
0.7027	Intermediate Similarity	NPD5735	Approved
0.7027	Intermediate Similarity	NPD230	Phase 1
0.7024	Intermediate Similarity	NPD6797	Phase 2
0.702	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.702	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7018	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7014	Intermediate Similarity	NPD6584	Phase 3
0.7014	Intermediate Similarity	NPD4624	Approved
0.7	Intermediate Similarity	NPD6029	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD3748	Approved
0.7	Intermediate Similarity	NPD6028	Clinical (unspecified phase)
0.6994	Remote Similarity	NPD5494	Approved
0.6993	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6984	Remote Similarity	NPD9296	Approved
0.6984	Remote Similarity	NPD2934	Approved
0.6984	Remote Similarity	NPD2933	Approved
0.6982	Remote Similarity	NPD7251	Discontinued
0.6982	Remote Similarity	NPD7240	Approved
0.6975	Remote Similarity	NPD7075	Discontinued
0.6974	Remote Similarity	NPD1549	Phase 2
0.6974	Remote Similarity	NPD2808	Discontinued
0.6974	Remote Similarity	NPD4664	Clinical (unspecified phase)
0.697	Remote Similarity	NPD3926	Phase 2
0.6968	Remote Similarity	NPD7041	Phase 2
0.6968	Remote Similarity	NPD7040	Clinical (unspecified phase)
0.6968	Remote Similarity	NPD6799	Approved
0.6966	Remote Similarity	NPD9494	Approved
0.6962	Remote Similarity	NPD7261	Clinical (unspecified phase)
0.6962	Remote Similarity	NPD6055	Clinical (unspecified phase)
0.6957	Remote Similarity	NPD6374	Clinical (unspecified phase)
0.6951	Remote Similarity	NPD6959	Discontinued
0.6946	Remote Similarity	NPD8252	Approved
0.6946	Remote Similarity	NPD8251	Approved
0.6946	Remote Similarity	NPD8099	Discontinued
0.6944	Remote Similarity	NPD3094	Phase 2
0.6941	Remote Similarity	NPD7549	Discontinued
0.6941	Remote Similarity	NPD7808	Phase 3
0.6941	Remote Similarity	NPD4338	Clinical (unspecified phase)
0.694	Remote Similarity	NPD5451	Approved
0.6939	Remote Similarity	NPD6798	Discontinued
0.6933	Remote Similarity	NPD6895	Approved
0.6933	Remote Similarity	NPD4536	Approved
0.6933	Remote Similarity	NPD4537	Clinical (unspecified phase)
0.6933	Remote Similarity	NPD4538	Approved
0.6933	Remote Similarity	NPD6896	Approved
0.6929	Remote Similarity	NPD3444	Approved
0.6929	Remote Similarity	NPD3443	Approved

Structure

NPC32778 OpenBabel07101718202D 23 25 0 0 0 0 0 0 0 0999 V2000 5.4788 3.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5895 -1.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6551 0.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2156 -1.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8958 -0.6784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2184 -1.3368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6128 0.8104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8807 1.8104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2697 1.1781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7468 0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6551 -0.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8807 0.8104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9499 0.4450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7468 2.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2948 0.9556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6128 1.8104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6802 -0.7331 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 3.7468 3.3104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3854 1.6886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4788 2.3104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3854 -1.6886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9749 -0.2225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 10 2 0 0 0 0 7 16 1 0 0 0 0 8 12 2 0 0 0 0 8 14 1 0 0 0 0 9 13 2 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 17 2 0 0 0 0 12 13 1 0 0 0 0 14 16 2 0 0 0 0 14 19 1 0 0 0 0 15 18 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	3012488
ChEMBL	CHEMBL512155
ZINC

Physicochemical Properties

Molecular Weight:	314.12
ALogP:	-0.287
MLogP:	2.89
XLogP:	2.016
# Rotatable Bonds:	8
Polar Surface Area:	68.15
# H-Bond Aceptor:	0
# H-Bond Donor:	2
# Rings:	3
# Heavy Atoms:	23

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