NPASS Natural Product

Natural Product: NPC218569

Natural Product ID:	NPC218569
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C15H12O6
Standard InCHIKey:	DZSSVTVFEOJHQF-LSDHHAIUSA-N
Standard InCHI:	InChI=1S/C15H12O6/c16-8-3-1-2-7(4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,14-18,20H/t14-,15+/m0/s1
Canonical SMILES:	Oc1cccc(c1)[C@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1O)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
NPO29548	Polygoni orientalis fructus	NA	NA	NA				TCMSP*

Biological Activity

Activity Type	# Activity
EC50	1
Others	1

Activity Type	# Activity
Cell Line	1
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT113	Cell Line	RAW264.7	Mus musculus	Inhibition	=	35	%	26481151
NPT1	Others	Radical scavenging activity		EC50	>	100000	nM	26481151

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 NPC218569 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	312
0.1-0.2	1137
0.2-0.3	2534
0.3-0.4	6032
0.4-0.5	6892
0.5-0.6	2699
0.6-0.7	3554
0.7-0.8	4137
0.8-0.85	1636
0.85-0.9	1609
0.9-0.95	308
0.95-1	39

Similarity Score	Similarity Level	Natural Product ID
0.9929	High Similarity	NPC21835
0.9787	High Similarity	NPC49130
0.9787	High Similarity	NPC279417
0.9787	High Similarity	NPC4152
0.9787	High Similarity	NPC326506
0.9787	High Similarity	NPC142731
0.9787	High Similarity	NPC208176
0.9787	High Similarity	NPC306607
0.9787	High Similarity	NPC62290
0.9724	High Similarity	NPC61506
0.9724	High Similarity	NPC36835
0.9724	High Similarity	NPC9743
0.9724	High Similarity	NPC260491
0.9724	High Similarity	NPC246162
0.9724	High Similarity	NPC240476
0.9718	High Similarity	NPC1940
0.9718	High Similarity	NPC148011
0.9658	High Similarity	NPC325028
0.9658	High Similarity	NPC27532
0.9658	High Similarity	NPC256346
0.9658	High Similarity	NPC246328
0.965	High Similarity	NPC40086
0.965	High Similarity	NPC211466
0.965	High Similarity	NPC476182
0.965	High Similarity	NPC176869
0.965	High Similarity	NPC3779
0.965	High Similarity	NPC122828
0.965	High Similarity	NPC44721
0.9589	High Similarity	NPC19721
0.9527	High Similarity	NPC320825
0.9527	High Similarity	NPC201837
0.9527	High Similarity	NPC326037
0.9527	High Similarity	NPC13858
0.9521	High Similarity	NPC319910
0.9521	High Similarity	NPC262039
0.9521	High Similarity	NPC254412
0.9521	High Similarity	NPC278476
0.9521	High Similarity	NPC262038
0.9504	High Similarity	NPC182421
0.9463	High Similarity	NPC52530
0.9456	High Similarity	NPC138288
0.9456	High Similarity	NPC217149
0.9456	High Similarity	NPC171651
0.9456	High Similarity	NPC243171
0.9456	High Similarity	NPC216035
0.9456	High Similarity	NPC35567
0.9452	High Similarity	NPC105136
0.9448	High Similarity	NPC294852
0.9448	High Similarity	NPC321011
0.9448	High Similarity	NPC188679
0.9444	High Similarity	NPC229190
0.9437	High Similarity	NPC150023
0.94	High Similarity	NPC22192
0.9396	High Similarity	NPC471500
0.9396	High Similarity	NPC250922
0.9392	High Similarity	NPC141212
0.9392	High Similarity	NPC244250
0.9392	High Similarity	NPC268193
0.9392	High Similarity	NPC20907
0.9392	High Similarity	NPC293286
0.9384	High Similarity	NPC1612
0.9384	High Similarity	NPC277032
0.9384	High Similarity	NPC183959
0.9379	High Similarity	NPC472918
0.9371	High Similarity	NPC73028
0.9338	High Similarity	NPC470183
0.9338	High Similarity	NPC287328
0.9338	High Similarity	NPC282009
0.9338	High Similarity	NPC263449
0.9333	High Similarity	NPC471479
0.9333	High Similarity	NPC471515
0.9329	High Similarity	NPC111341
0.9329	High Similarity	NPC207809
0.9329	High Similarity	NPC304745
0.9329	High Similarity	NPC304207
0.9329	High Similarity	NPC259710
0.9329	High Similarity	NPC217706
0.9329	High Similarity	NPC48579
0.9324	High Similarity	NPC302950
0.9324	High Similarity	NPC219582
0.9324	High Similarity	NPC236637
0.932	High Similarity	NPC267117
0.9291	High Similarity	NPC32441
0.9291	High Similarity	NPC243083
0.9291	High Similarity	NPC13768
0.9291	High Similarity	NPC12296
0.9291	High Similarity	NPC295261
0.9291	High Similarity	NPC296490
0.9291	High Similarity	NPC79943
0.9291	High Similarity	NPC107586
0.9291	High Similarity	NPC287246
0.9276	High Similarity	NPC471499
0.9276	High Similarity	NPC308992
0.9276	High Similarity	NPC289771
0.9267	High Similarity	NPC20530
0.9267	High Similarity	NPC215917
0.9267	High Similarity	NPC474638
0.9267	High Similarity	NPC78492
0.9267	High Similarity	NPC10754
0.9267	High Similarity	NPC208152
0.9262	High Similarity	NPC248793
0.9262	High Similarity	NPC180301
0.9262	High Similarity	NPC18727
0.9262	High Similarity	NPC203080
0.9257	High Similarity	NPC289774
0.9257	High Similarity	NPC263384
0.9257	High Similarity	NPC244577
0.9257	High Similarity	NPC471229
0.9257	High Similarity	NPC209846
0.9257	High Similarity	NPC477897
0.9257	High Similarity	NPC471677
0.9257	High Similarity	NPC472420
0.9257	High Similarity	NPC471676
0.9257	High Similarity	NPC328740
0.9257	High Similarity	NPC472422
0.9257	High Similarity	NPC204515
0.9252	High Similarity	NPC477941
0.9225	High Similarity	NPC472460
0.9225	High Similarity	NPC329225
0.9225	High Similarity	NPC147686
0.9211	High Similarity	NPC470326
0.9211	High Similarity	NPC471744
0.9205	High Similarity	NPC67876
0.9205	High Similarity	NPC474055
0.9205	High Similarity	NPC472598
0.92	High Similarity	NPC321779
0.9195	High Similarity	NPC244583
0.9195	High Similarity	NPC56232
0.9195	High Similarity	NPC150123
0.9195	High Similarity	NPC210597
0.9195	High Similarity	NPC10807
0.9195	High Similarity	NPC475790
0.9195	High Similarity	NPC161881
0.9189	High Similarity	NPC338131
0.9184	High Similarity	NPC119059
0.9184	High Similarity	NPC3036
0.9178	High Similarity	NPC472629
0.9178	High Similarity	NPC290133
0.9178	High Similarity	NPC187282
0.9178	High Similarity	NPC179271
0.9178	High Similarity	NPC24136
0.9178	High Similarity	NPC20791
0.9161	High Similarity	NPC274784
0.9161	High Similarity	NPC225153
0.9161	High Similarity	NPC222342
0.9161	High Similarity	NPC310135
0.9161	High Similarity	NPC316480
0.9161	High Similarity	NPC20709
0.9161	High Similarity	NPC265871
0.9161	High Similarity	NPC329203
0.9161	High Similarity	NPC150648
0.9156	High Similarity	NPC472625
0.9155	High Similarity	NPC476480
0.9155	High Similarity	NPC84585
0.9155	High Similarity	NPC287068
0.915	High Similarity	NPC173137
0.915	High Similarity	NPC112418
0.9145	High Similarity	NPC123544
0.9145	High Similarity	NPC117418
0.9145	High Similarity	NPC53545
0.9145	High Similarity	NPC152904
0.9145	High Similarity	NPC55738
0.9139	High Similarity	NPC235165
0.9139	High Similarity	NPC35038
0.9139	High Similarity	NPC278778
0.9139	High Similarity	NPC195796
0.9139	High Similarity	NPC255106
0.9139	High Similarity	NPC291878
0.9133	High Similarity	NPC7989
0.9133	High Similarity	NPC112701
0.9133	High Similarity	NPC192083
0.9133	High Similarity	NPC109594
0.9133	High Similarity	NPC311579
0.9133	High Similarity	NPC193200
0.9133	High Similarity	NPC472583
0.9133	High Similarity	NPC213896
0.9133	High Similarity	NPC100134
0.9133	High Similarity	NPC326592
0.9133	High Similarity	NPC223701
0.9133	High Similarity	NPC209760
0.9133	High Similarity	NPC236756
0.9128	High Similarity	NPC295650
0.9128	High Similarity	NPC472636
0.9128	High Similarity	NPC54394
0.9128	High Similarity	NPC200740
0.9128	High Similarity	NPC125062
0.9128	High Similarity	NPC474021
0.9128	High Similarity	NPC474023
0.9128	High Similarity	NPC252933
0.9122	High Similarity	NPC159103
0.9122	High Similarity	NPC472628
0.9122	High Similarity	NPC87125
0.9122	High Similarity	NPC89442
0.9122	High Similarity	NPC270465
0.9122	High Similarity	NPC105512
0.9116	High Similarity	NPC472627
0.9116	High Similarity	NPC85773
0.9116	High Similarity	NPC95864
0.9116	High Similarity	NPC51443
0.9116	High Similarity	NPC74881

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC218569 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	308
0.1-0.2	849
0.2-0.3	1643
0.3-0.4	2551
0.4-0.5	1932
0.5-0.6	1138
0.6-0.7	513
0.7-0.8	169
0.8-0.85	24
0.85-0.9	23
0.9-0.95	11
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9324	High Similarity	NPD1934	Approved
0.9291	High Similarity	NPD1552	Clinical (unspecified phase)
0.9291	High Similarity	NPD1550	Clinical (unspecified phase)
0.9225	High Similarity	NPD1549	Phase 2
0.9178	High Similarity	NPD1512	Approved
0.9133	High Similarity	NPD2393	Clinical (unspecified phase)
0.9097	High Similarity	NPD6166	Phase 2
0.9097	High Similarity	NPD6167	Clinical (unspecified phase)
0.9097	High Similarity	NPD6168	Clinical (unspecified phase)
0.906	High Similarity	NPD4380	Phase 2
0.9041	High Similarity	NPD1511	Approved
0.898	High Similarity	NPD4378	Clinical (unspecified phase)
0.8954	High Similarity	NPD7075	Discontinued
0.8954	High Similarity	NPD4381	Clinical (unspecified phase)
0.8882	High Similarity	NPD7096	Clinical (unspecified phase)
0.8881	High Similarity	NPD1510	Phase 2
0.8766	High Similarity	NPD3882	Suspended
0.8758	High Similarity	NPD2801	Approved
0.8701	High Similarity	NPD3817	Phase 2
0.8696	High Similarity	NPD6797	Phase 2
0.8693	High Similarity	NPD6801	Discontinued
0.8688	High Similarity	NPD7804	Clinical (unspecified phase)
0.8658	High Similarity	NPD6799	Approved
0.8642	High Similarity	NPD7251	Discontinued
0.8634	High Similarity	NPD7074	Phase 3
0.8625	High Similarity	NPD3818	Discontinued
0.8601	High Similarity	NPD1240	Approved
0.8589	High Similarity	NPD7808	Phase 3
0.8589	High Similarity	NPD4338	Clinical (unspecified phase)
0.8581	High Similarity	NPD5402	Approved
0.8571	High Similarity	NPD7054	Approved
0.8562	High Similarity	NPD2796	Approved
0.8526	High Similarity	NPD4868	Clinical (unspecified phase)
0.8519	High Similarity	NPD7472	Approved
0.8487	Intermediate Similarity	NPD5403	Approved
0.8483	Intermediate Similarity	NPD1607	Approved
0.8477	Intermediate Similarity	NPD5401	Approved
0.8462	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.8442	Intermediate Similarity	NPD6599	Discontinued
0.8397	Intermediate Similarity	NPD7819	Suspended
0.8354	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.8345	Intermediate Similarity	NPD1613	Approved
0.8345	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.8313	Intermediate Similarity	NPD6959	Discontinued
0.8303	Intermediate Similarity	NPD6559	Discontinued
0.8269	Intermediate Similarity	NPD7411	Suspended
0.825	Intermediate Similarity	NPD5494	Approved
0.8235	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.82	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.8188	Intermediate Similarity	NPD1551	Phase 2
0.8095	Intermediate Similarity	NPD943	Approved
0.8092	Intermediate Similarity	NPD3750	Approved
0.8069	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.8061	Intermediate Similarity	NPD3751	Discontinued
0.805	Intermediate Similarity	NPD1465	Phase 2
0.8012	Intermediate Similarity	NPD5844	Phase 1
0.8012	Intermediate Similarity	NPD3749	Approved
0.8	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7975	Intermediate Similarity	NPD1247	Approved
0.7974	Intermediate Similarity	NPD4628	Phase 3
0.7963	Intermediate Similarity	NPD919	Approved
0.7958	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7939	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7927	Intermediate Similarity	NPD3787	Discontinued
0.7927	Intermediate Similarity	NPD6232	Discontinued
0.7908	Intermediate Similarity	NPD2800	Approved
0.7892	Intermediate Similarity	NPD7473	Discontinued
0.784	Intermediate Similarity	NPD7768	Phase 2
0.7838	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7832	Intermediate Similarity	NPD1610	Phase 2
0.7829	Intermediate Similarity	NPD2935	Discontinued
0.7792	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7785	Intermediate Similarity	NPD920	Approved
0.7771	Intermediate Similarity	NPD3926	Phase 2
0.7771	Intermediate Similarity	NPD2533	Approved
0.7771	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7771	Intermediate Similarity	NPD2534	Approved
0.7771	Intermediate Similarity	NPD2532	Approved
0.7771	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7763	Intermediate Similarity	NPD3748	Approved
0.7763	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7756	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7742	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.774	Intermediate Similarity	NPD1203	Approved
0.7712	Intermediate Similarity	NPD6099	Approved
0.7712	Intermediate Similarity	NPD6100	Approved
0.7682	Intermediate Similarity	NPD230	Phase 1
0.7677	Intermediate Similarity	NPD1243	Approved
0.7676	Intermediate Similarity	NPD1548	Phase 1
0.7662	Intermediate Similarity	NPD2344	Approved
0.7658	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7651	Intermediate Similarity	NPD3027	Phase 3
0.7647	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7616	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.76	Intermediate Similarity	NPD2313	Discontinued
0.76	Intermediate Similarity	NPD6798	Discontinued
0.7598	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7584	Intermediate Similarity	NPD4908	Phase 1
0.758	Intermediate Similarity	NPD6190	Approved
0.7578	Intermediate Similarity	NPD3226	Approved
0.7572	Intermediate Similarity	NPD8313	Approved
0.7572	Intermediate Similarity	NPD8312	Approved
0.7566	Intermediate Similarity	NPD447	Suspended
0.7548	Intermediate Similarity	NPD2346	Discontinued
0.7532	Intermediate Similarity	NPD7033	Discontinued
0.7516	Intermediate Similarity	NPD6651	Approved
0.7516	Intermediate Similarity	NPD1653	Approved
0.75	Intermediate Similarity	NPD5953	Discontinued
0.7486	Intermediate Similarity	NPD4363	Phase 3
0.7486	Intermediate Similarity	NPD4360	Phase 2
0.7485	Intermediate Similarity	NPD7286	Phase 2
0.7483	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7473	Intermediate Similarity	NPD6778	Approved
0.7473	Intermediate Similarity	NPD6781	Approved
0.7473	Intermediate Similarity	NPD6782	Approved
0.7473	Intermediate Similarity	NPD6779	Approved
0.7473	Intermediate Similarity	NPD6777	Approved
0.7473	Intermediate Similarity	NPD6780	Approved
0.7473	Intermediate Similarity	NPD6776	Approved
0.7468	Intermediate Similarity	NPD2309	Approved
0.7456	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7453	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7452	Intermediate Similarity	NPD1652	Phase 2
0.7451	Intermediate Similarity	NPD6355	Discontinued
0.7451	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7443	Intermediate Similarity	NPD8434	Phase 2
0.744	Intermediate Similarity	NPD7199	Phase 2
0.7434	Intermediate Similarity	NPD6233	Phase 2
0.7419	Intermediate Similarity	NPD2799	Discontinued
0.7415	Intermediate Similarity	NPD9717	Approved
0.7415	Intermediate Similarity	NPD1608	Approved
0.7405	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.74	Intermediate Similarity	NPD2861	Phase 2
0.7375	Intermediate Similarity	NPD7390	Discontinued
0.7362	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7351	Intermediate Similarity	NPD7435	Discontinued
0.7351	Intermediate Similarity	NPD6832	Phase 2
0.7347	Intermediate Similarity	NPD422	Phase 1
0.7347	Intermediate Similarity	NPD1201	Approved
0.7345	Intermediate Similarity	NPD8150	Discontinued
0.7338	Intermediate Similarity	NPD1933	Approved
0.7333	Intermediate Similarity	NPD6844	Discontinued
0.7326	Intermediate Similarity	NPD7584	Approved
0.7294	Intermediate Similarity	NPD5711	Approved
0.7294	Intermediate Similarity	NPD5710	Approved
0.7289	Intermediate Similarity	NPD8455	Phase 2
0.7288	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7285	Intermediate Similarity	NPD9494	Approved
0.7283	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7278	Intermediate Similarity	NPD2424	Discontinued
0.7273	Intermediate Similarity	NPD4060	Phase 1
0.7273	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7267	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7267	Intermediate Similarity	NPD1470	Approved
0.7258	Intermediate Similarity	NPD7698	Approved
0.7258	Intermediate Similarity	NPD7696	Phase 3
0.7258	Intermediate Similarity	NPD7697	Approved
0.7255	Intermediate Similarity	NPD411	Approved
0.7255	Intermediate Similarity	NPD3268	Approved
0.725	Intermediate Similarity	NPD2354	Approved
0.723	Intermediate Similarity	NPD1091	Approved
0.7229	Intermediate Similarity	NPD37	Approved
0.7226	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7226	Intermediate Similarity	NPD5124	Phase 1
0.7222	Intermediate Similarity	NPD4661	Approved
0.7222	Intermediate Similarity	NPD4662	Approved
0.7219	Intermediate Similarity	NPD7870	Phase 2
0.7219	Intermediate Similarity	NPD6234	Discontinued
0.7219	Intermediate Similarity	NPD2798	Approved
0.7219	Intermediate Similarity	NPD7871	Phase 2
0.7215	Intermediate Similarity	NPD1471	Phase 3
0.7211	Intermediate Similarity	NPD17	Approved
0.7209	Intermediate Similarity	NPD7784	Clinical (unspecified phase)
0.7209	Intermediate Similarity	NPD2403	Approved
0.7202	Intermediate Similarity	NPD4966	Approved
0.7202	Intermediate Similarity	NPD4965	Approved
0.7202	Intermediate Similarity	NPD4967	Phase 2
0.72	Intermediate Similarity	NPD3225	Approved
0.7198	Intermediate Similarity	NPD6535	Approved
0.7198	Intermediate Similarity	NPD6534	Approved
0.7197	Intermediate Similarity	NPD4308	Phase 3
0.7196	Intermediate Similarity	NPD7701	Phase 2
0.7192	Intermediate Similarity	NPD9545	Approved
0.719	Intermediate Similarity	NPD4625	Phase 3
0.7167	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7158	Intermediate Similarity	NPD4361	Phase 2
0.7158	Intermediate Similarity	NPD8151	Discontinued
0.7158	Intermediate Similarity	NPD4362	Clinical (unspecified phase)
0.7152	Intermediate Similarity	NPD2797	Approved
0.7143	Intermediate Similarity	NPD4288	Approved
0.7143	Intermediate Similarity	NPD3887	Approved
0.7143	Intermediate Similarity	NPD1296	Phase 2
0.7143	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7133	Intermediate Similarity	NPD4749	Approved
0.7126	Intermediate Similarity	NPD7228	Approved
0.7125	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7125	Intermediate Similarity	NPD2654	Approved
0.712	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.712	Intermediate Similarity	NPD7874	Approved
0.711	Intermediate Similarity	NPD4575	Clinical (unspecified phase)

Structure

CID218569 OpenBabel06191716012D 21 23 0 0 1 0 0 0 0 0999 V2000 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 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 3 1 0 0 0 0 2 7 1 0 0 0 0 3 8 2 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 9 1 0 0 0 0 6 11 2 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 12 2 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 19 2 0 0 0 0 14 15 1 0 0 0 0 14 20 1 6 0 0 0 15 7 1 1 0 0 0 15 21 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL3634566
ZINC

Physicochemical Properties

Molecular Weight:	288.06
ALogP:	-2.4666
MLogP:	2.45
XLogP:	0.562
# Rotatable Bonds:	5
Polar Surface Area:	107.22
# H-Bond Aceptor:	2
# H-Bond Donor:	4
# Rings:	3
# Heavy Atoms:	21

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