NPASS Natural Product

Natural Product: NPC288430

Natural Product ID:	NPC288430
Common Name:	4-Benzamido-5-Hydroxynaphthalene-2,7-Disulfonic Acid
IUPAC Name:	4-benzamido-5-hydroxynaphthalene-2,7-disulfonic acid
Synonyms:
Molecular Formula:	C17H13NO8S2
Standard InCHIKey:	RKKZDGOUSIOSIY-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C17H13NO8S2/c19-15-9-13(28(24,25)26)7-11-6-12(27(21,22)23)8-14(16(11)15)18-17(20)10-4-2-1-3-5-10/h1-9,19H,(H,18,20)(H,21,22,23)(H,24,25,26)
Canonical SMILES:	OC(=Nc1cc(cc2c1c(O)cc(c2)S(=O)(=O)O)S(=O)(=O)O)c1ccccc1
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
NPO21201	Camellia oleifera	Species	Theaceae	Eukaryota				TCMID*

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Individual Protein	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT49	Individual Protein	DNA-(apurinic or apyrimidinic site) lyase	Homo sapiens	IC50	=	27000	nM	19072053

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 NPC288430 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	352
0.1-0.2	2082
0.2-0.3	10168
0.3-0.4	3565
0.4-0.5	12241
0.5-0.6	2404
0.6-0.7	76
0.7-0.8	0
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8313	Intermediate Similarity	NPC322283
0.6864	Remote Similarity	NPC470090
0.6755	Remote Similarity	NPC215747
0.6755	Remote Similarity	NPC192939
0.6702	Remote Similarity	NPC260118
0.6684	Remote Similarity	NPC28425
0.6667	Remote Similarity	NPC311936
0.6649	Remote Similarity	NPC265383
0.6632	Remote Similarity	NPC119579
0.6627	Remote Similarity	NPC126637
0.661	Remote Similarity	NPC184161
0.6546	Remote Similarity	NPC112676
0.6529	Remote Similarity	NPC166667
0.6528	Remote Similarity	NPC180253
0.6528	Remote Similarity	NPC219170
0.6462	Remote Similarity	NPC296742
0.6446	Remote Similarity	NPC328590
0.6443	Remote Similarity	NPC69213
0.6429	Remote Similarity	NPC291359
0.6425	Remote Similarity	NPC276060
0.641	Remote Similarity	NPC22928
0.641	Remote Similarity	NPC224293
0.6409	Remote Similarity	NPC477889
0.6359	Remote Similarity	NPC191863
0.6359	Remote Similarity	NPC289776
0.6359	Remote Similarity	NPC133470
0.6313	Remote Similarity	NPC294244
0.6283	Remote Similarity	NPC477187
0.6277	Remote Similarity	NPC257354
0.627	Remote Similarity	NPC475983
0.627	Remote Similarity	NPC72291
0.6269	Remote Similarity	NPC153042
0.6257	Remote Similarity	NPC19555
0.625	Remote Similarity	NPC222982
0.625	Remote Similarity	NPC29472
0.6244	Remote Similarity	NPC128751
0.6244	Remote Similarity	NPC246700
0.623	Remote Similarity	NPC10730
0.623	Remote Similarity	NPC10875
0.6229	Remote Similarity	NPC314113
0.6216	Remote Similarity	NPC235628
0.6212	Remote Similarity	NPC469497
0.6212	Remote Similarity	NPC106833
0.6211	Remote Similarity	NPC147957
0.6165	Remote Similarity	NPC159101
0.6162	Remote Similarity	NPC103250
0.6154	Remote Similarity	NPC197680
0.6154	Remote Similarity	NPC259098
0.6146	Remote Similarity	NPC168153
0.6139	Remote Similarity	NPC472193
0.6126	Remote Similarity	NPC225381
0.6126	Remote Similarity	NPC474409
0.6126	Remote Similarity	NPC477185
0.6115	Remote Similarity	NPC153690
0.6102	Remote Similarity	NPC473429
0.6082	Remote Similarity	NPC274002
0.6082	Remote Similarity	NPC472331
0.6082	Remote Similarity	NPC126515
0.6073	Remote Similarity	NPC310894
0.607	Remote Similarity	NPC114335
0.607	Remote Similarity	NPC280964
0.607	Remote Similarity	NPC141915
0.6069	Remote Similarity	NPC184437
0.6061	Remote Similarity	NPC33902
0.6061	Remote Similarity	NPC276674
0.6051	Remote Similarity	NPC37584
0.6047	Remote Similarity	NPC313466
0.6038	Remote Similarity	NPC9336
0.6029	Remote Similarity	NPC304183
0.6029	Remote Similarity	NPC474188
0.6024	Remote Similarity	NPC284078
0.6021	Remote Similarity	NPC477888
0.601	Remote Similarity	NPC94943
0.6	Remote Similarity	NPC193777
0.6	Remote Similarity	NPC320088
0.6	Remote Similarity	NPC18614
0.6	Remote Similarity	NPC268572
0.599	Remote Similarity	NPC212535
0.599	Remote Similarity	NPC474814
0.599	Remote Similarity	NPC112336
0.5989	Remote Similarity	NPC476531
0.5979	Remote Similarity	NPC473432
0.5978	Remote Similarity	NPC60553
0.5978	Remote Similarity	NPC219383
0.5976	Remote Similarity	NPC38458
0.5976	Remote Similarity	NPC311737
0.5969	Remote Similarity	NPC478032
0.5969	Remote Similarity	NPC208280
0.5965	Remote Similarity	NPC477839
0.596	Remote Similarity	NPC190007
0.5949	Remote Similarity	NPC76327
0.5949	Remote Similarity	NPC9475
0.5948	Remote Similarity	NPC156313
0.5946	Remote Similarity	NPC52475
0.5944	Remote Similarity	NPC323798
0.5939	Remote Similarity	NPC122009
0.5936	Remote Similarity	NPC26850
0.5935	Remote Similarity	NPC48353
0.5934	Remote Similarity	NPC254798
0.593	Remote Similarity	NPC313886
0.5926	Remote Similarity	NPC199737
0.5918	Remote Similarity	NPC88363
0.5915	Remote Similarity	NPC261973
0.5915	Remote Similarity	NPC82963
0.5912	Remote Similarity	NPC24101
0.5912	Remote Similarity	NPC96224
0.5909	Remote Similarity	NPC476309
0.5901	Remote Similarity	NPC95716
0.5897	Remote Similarity	NPC168393
0.5897	Remote Similarity	NPC233827
0.5882	Remote Similarity	NPC325013
0.5879	Remote Similarity	NPC299180
0.5879	Remote Similarity	NPC5462
0.5879	Remote Similarity	NPC283468
0.5875	Remote Similarity	NPC314187
0.5875	Remote Similarity	NPC255721
0.5867	Remote Similarity	NPC285941
0.5864	Remote Similarity	NPC46940
0.5864	Remote Similarity	NPC204179
0.5859	Remote Similarity	NPC144114
0.5858	Remote Similarity	NPC471314
0.5858	Remote Similarity	NPC471315
0.5851	Remote Similarity	NPC473738
0.5838	Remote Similarity	NPC124802
0.5838	Remote Similarity	NPC474815
0.5829	Remote Similarity	NPC164374
0.5829	Remote Similarity	NPC137929
0.5828	Remote Similarity	NPC715
0.5828	Remote Similarity	NPC322239
0.5822	Remote Similarity	NPC470931
0.5821	Remote Similarity	NPC61350
0.5821	Remote Similarity	NPC314573
0.5817	Remote Similarity	NPC317727
0.5813	Remote Similarity	NPC474904
0.5808	Remote Similarity	NPC323074
0.5808	Remote Similarity	NPC249662
0.5805	Remote Similarity	NPC259665
0.5805	Remote Similarity	NPC89769
0.5805	Remote Similarity	NPC126859
0.5803	Remote Similarity	NPC44161
0.5797	Remote Similarity	NPC70956
0.5797	Remote Similarity	NPC243834
0.5793	Remote Similarity	NPC249270
0.5792	Remote Similarity	NPC66083
0.5789	Remote Similarity	NPC206736
0.5789	Remote Similarity	NPC195766
0.5789	Remote Similarity	NPC306366
0.5786	Remote Similarity	NPC67250
0.5781	Remote Similarity	NPC471178
0.578	Remote Similarity	NPC66177
0.578	Remote Similarity	NPC8305
0.578	Remote Similarity	NPC268763
0.5779	Remote Similarity	NPC190461
0.5774	Remote Similarity	NPC252817
0.5773	Remote Similarity	NPC473764
0.5773	Remote Similarity	NPC314940
0.5771	Remote Similarity	NPC42591
0.5769	Remote Similarity	NPC17677
0.5765	Remote Similarity	NPC312872
0.5764	Remote Similarity	NPC477186
0.5763	Remote Similarity	NPC317872
0.5761	Remote Similarity	NPC315829
0.5759	Remote Similarity	NPC59779
0.5759	Remote Similarity	NPC124542
0.5759	Remote Similarity	NPC471177
0.5758	Remote Similarity	NPC72980
0.5756	Remote Similarity	NPC99666
0.5749	Remote Similarity	NPC162653
0.5744	Remote Similarity	NPC469671
0.5744	Remote Similarity	NPC83241
0.5744	Remote Similarity	NPC126676
0.5742	Remote Similarity	NPC32674
0.5741	Remote Similarity	NPC9894
0.5739	Remote Similarity	NPC244866
0.5736	Remote Similarity	NPC288943
0.5735	Remote Similarity	NPC291535
0.5735	Remote Similarity	NPC475112
0.5735	Remote Similarity	NPC475085
0.5729	Remote Similarity	NPC159319
0.5729	Remote Similarity	NPC204867
0.5728	Remote Similarity	NPC78284
0.5721	Remote Similarity	NPC179704
0.5714	Remote Similarity	NPC112206
0.5714	Remote Similarity	NPC106183
0.5714	Remote Similarity	NPC202605
0.5714	Remote Similarity	NPC208060
0.5714	Remote Similarity	NPC43275
0.5714	Remote Similarity	NPC11554
0.5714	Remote Similarity	NPC233835
0.5714	Remote Similarity	NPC294620
0.5714	Remote Similarity	NPC254762
0.5708	Remote Similarity	NPC252251
0.5708	Remote Similarity	NPC469440
0.5707	Remote Similarity	NPC469390
0.5707	Remote Similarity	NPC283152
0.5706	Remote Similarity	NPC163674
0.57	Remote Similarity	NPC477891
0.5699	Remote Similarity	NPC144691
0.5697	Remote Similarity	NPC205652
0.5697	Remote Similarity	NPC195922

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC288430 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	239
0.1-0.2	922
0.2-0.3	990
0.3-0.4	1592
0.4-0.5	4061
0.5-0.6	1288
0.6-0.7	64
0.7-0.8	5
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7967	Intermediate Similarity	NPD7849	Approved
0.779	Intermediate Similarity	NPD7846	Approved
0.7487	Intermediate Similarity	NPD7847	Approved
0.7312	Intermediate Similarity	NPD7845	Approved
0.7114	Intermediate Similarity	NPD7765	Discovery
0.6932	Remote Similarity	NPD3784	Discontinued
0.6833	Remote Similarity	NPD1615	Approved
0.6784	Remote Similarity	NPD5819	Phase 2
0.6769	Remote Similarity	NPD2474	Discontinued
0.6646	Remote Similarity	NPD964	Approved
0.6592	Remote Similarity	NPD2789	Approved
0.6559	Remote Similarity	NPD3951	Phase 3
0.6559	Remote Similarity	NPD3952	Approved
0.6559	Remote Similarity	NPD3953	Clinical (unspecified phase)
0.6514	Remote Similarity	NPD5414	Phase 2
0.6484	Remote Similarity	NPD5599	Discontinued
0.6424	Remote Similarity	NPD4339	Clinical (unspecified phase)
0.6414	Remote Similarity	NPD7686	Clinical (unspecified phase)
0.6364	Remote Similarity	NPD3301	Approved
0.6364	Remote Similarity	NPD1835	Phase 1
0.6358	Remote Similarity	NPD6522	Clinical (unspecified phase)
0.635	Remote Similarity	NPD7034	Discontinued
0.6327	Remote Similarity	NPD5800	Discontinued
0.6321	Remote Similarity	NPD7883	Discontinued
0.6301	Remote Similarity	NPD1169	Approved
0.6298	Remote Similarity	NPD5811	Approved
0.6264	Remote Similarity	NPD5617	Suspended
0.6237	Remote Similarity	NPD5522	Clinical (unspecified phase)
0.6237	Remote Similarity	NPD3453	Discontinued
0.623	Remote Similarity	NPD3778	Approved
0.6218	Remote Similarity	NPD3327	Approved
0.6205	Remote Similarity	NPD7546	Discontinued
0.6196	Remote Similarity	NPD3812	Clinical (unspecified phase)
0.6193	Remote Similarity	NPD1214	Approved
0.6178	Remote Similarity	NPD7324	Discontinued
0.614	Remote Similarity	NPD2322	Discovery
0.6138	Remote Similarity	NPD2781	Approved
0.6129	Remote Similarity	NPD7737	Approved
0.6129	Remote Similarity	NPD7494	Clinical (unspecified phase)
0.6129	Remote Similarity	NPD7738	Approved
0.6126	Remote Similarity	NPD6607	Clinical (unspecified phase)
0.6124	Remote Similarity	NPD6506	Clinical (unspecified phase)
0.6121	Remote Similarity	NPD1981	Approved
0.6121	Remote Similarity	NPD1980	Approved
0.6121	Remote Similarity	NPD1983	Approved
0.6111	Remote Similarity	NPD4951	Discontinued
0.6111	Remote Similarity	NPD1596	Approved
0.6087	Remote Similarity	NPD3296	Phase 1
0.6073	Remote Similarity	NPD3975	Discontinued
0.6062	Remote Similarity	NPD3325	Approved
0.6061	Remote Similarity	NPD2338	Clinical (unspecified phase)
0.6054	Remote Similarity	NPD7438	Suspended
0.6051	Remote Similarity	NPD6184	Discontinued
0.6051	Remote Similarity	NPD5553	Clinical (unspecified phase)
0.6042	Remote Similarity	NPD1925	Approved
0.6037	Remote Similarity	NPD2226	Clinical (unspecified phase)
0.6036	Remote Similarity	NPD7567	Approved
0.6033	Remote Similarity	NPD1162	Approved
0.6032	Remote Similarity	NPD2780	Approved
0.6032	Remote Similarity	NPD2782	Approved
0.6031	Remote Similarity	NPD6159	Phase 2
0.6029	Remote Similarity	NPD6527	Approved
0.6029	Remote Similarity	NPD5530	Phase 1
0.6019	Remote Similarity	NPD2021	Discontinued
0.6	Remote Similarity	NPD2666	Approved
0.6	Remote Similarity	NPD5558	Clinical (unspecified phase)
0.6	Remote Similarity	NPD6744	Clinical (unspecified phase)
0.6	Remote Similarity	NPD1965	Approved
0.6	Remote Similarity	NPD7479	Phase 2
0.599	Remote Similarity	NPD4083	Discontinued
0.599	Remote Similarity	NPD7848	Approved
0.5989	Remote Similarity	NPD6283	Phase 2
0.5979	Remote Similarity	NPD4354	Approved
0.5978	Remote Similarity	NPD5663	Discontinued
0.5969	Remote Similarity	NPD5623	Approved
0.5959	Remote Similarity	NPD1226	Approved
0.5957	Remote Similarity	NPD3241	Phase 2
0.5952	Remote Similarity	NPD2337	Clinical (unspecified phase)
0.5949	Remote Similarity	NPD2342	Discontinued
0.5949	Remote Similarity	NPD9507	Approved
0.5945	Remote Similarity	NPD4994	Phase 2
0.5939	Remote Similarity	NPD1533	Clinical (unspecified phase)
0.5934	Remote Similarity	NPD2421	Approved
0.5934	Remote Similarity	NPD2420	Approved
0.5933	Remote Similarity	NPD4044	Discontinued
0.5931	Remote Similarity	NPD6590	Discontinued
0.593	Remote Similarity	NPD6344	Clinical (unspecified phase)
0.5928	Remote Similarity	NPD542	Phase 1
0.5928	Remote Similarity	NPD7821	Clinical (unspecified phase)
0.5928	Remote Similarity	NPD6492	Phase 2
0.5919	Remote Similarity	NPD7555	Discontinued
0.5918	Remote Similarity	NPD7695	Clinical (unspecified phase)
0.5918	Remote Similarity	NPD1503	Clinical (unspecified phase)
0.5916	Remote Similarity	NPD2644	Approved
0.5916	Remote Similarity	NPD1850	Phase 3
0.5915	Remote Similarity	NPD7325	Clinical (unspecified phase)
0.5904	Remote Similarity	NPD4093	Discontinued
0.5901	Remote Similarity	NPD7002	Clinical (unspecified phase)
0.59	Remote Similarity	NPD3316	Clinical (unspecified phase)
0.5892	Remote Similarity	NPD4003	Phase 3
0.5892	Remote Similarity	NPD2883	Discontinued
0.5892	Remote Similarity	NPD950	Clinical (unspecified phase)
0.5891	Remote Similarity	NPD7628	Phase 3
0.5891	Remote Similarity	NPD7629	Clinical (unspecified phase)
0.5891	Remote Similarity	NPD7630	Phase 3
0.5889	Remote Similarity	NPD3599	Approved
0.5889	Remote Similarity	NPD4430	Phase 2
0.5885	Remote Similarity	NPD2821	Approved
0.5885	Remote Similarity	NPD1921	Clinical (unspecified phase)
0.5885	Remote Similarity	NPD6975	Discontinued
0.5882	Remote Similarity	NPD6526	Approved
0.5882	Remote Similarity	NPD3236	Phase 3
0.5882	Remote Similarity	NPD7820	Phase 3
0.5882	Remote Similarity	NPD3237	Clinical (unspecified phase)
0.5879	Remote Similarity	NPD5083	Clinical (unspecified phase)
0.5876	Remote Similarity	NPD7718	Clinical (unspecified phase)
0.5872	Remote Similarity	NPD4895	Clinical (unspecified phase)
0.587	Remote Similarity	NPD1159	Approved
0.5867	Remote Similarity	NPD5810	Discontinued
0.5866	Remote Similarity	NPD2750	Approved
0.5862	Remote Similarity	NPD5641	Discontinued
0.5856	Remote Similarity	NPD1196	Approved
0.5854	Remote Similarity	NPD6491	Clinical (unspecified phase)
0.5849	Remote Similarity	NPD6290	Phase 2
0.5847	Remote Similarity	NPD1543	Discontinued
0.5846	Remote Similarity	NPD5602	Clinical (unspecified phase)
0.5846	Remote Similarity	NPD5938	Phase 3
0.5838	Remote Similarity	NPD3595	Approved
0.5838	Remote Similarity	NPD3594	Approved
0.5837	Remote Similarity	NPD4511	Phase 1
0.5833	Remote Similarity	NPD3963	Phase 1
0.5829	Remote Similarity	NPD3538	Suspended
0.5829	Remote Similarity	NPD5606	Discontinued
0.5829	Remote Similarity	NPD4474	Approved
0.5829	Remote Similarity	NPD4475	Approved
0.5829	Remote Similarity	NPD7477	Discontinued
0.5829	Remote Similarity	NPD1397	Clinical (unspecified phase)
0.5825	Remote Similarity	NPD5548	Clinical (unspecified phase)
0.582	Remote Similarity	NPD6737	Phase 2
0.582	Remote Similarity	NPD4335	Clinical (unspecified phase)
0.582	Remote Similarity	NPD6738	Phase 2
0.5817	Remote Similarity	NPD5608	Approved
0.5817	Remote Similarity	NPD5609	Approved
0.5815	Remote Similarity	NPD4644	Clinical (unspecified phase)
0.5814	Remote Similarity	NPD7451	Discontinued
0.581	Remote Similarity	NPD1632	Clinical (unspecified phase)
0.5808	Remote Similarity	NPD2210	Approved
0.5808	Remote Similarity	NPD2212	Approved
0.5806	Remote Similarity	NPD6158	Phase 2
0.5806	Remote Similarity	NPD6476	Clinical (unspecified phase)
0.5805	Remote Similarity	NPD5155	Approved
0.5805	Remote Similarity	NPD5156	Approved
0.5801	Remote Similarity	NPD1195	Approved
0.5799	Remote Similarity	NPD3354	Phase 2
0.5798	Remote Similarity	NPD980	Clinical (unspecified phase)
0.5797	Remote Similarity	NPD6284	Clinical (unspecified phase)
0.5797	Remote Similarity	NPD7491	Clinical (unspecified phase)
0.5792	Remote Similarity	NPD1305	Clinical (unspecified phase)
0.5792	Remote Similarity	NPD6981	Phase 2
0.5789	Remote Similarity	NPD6810	Clinical (unspecified phase)
0.5789	Remote Similarity	NPD6320	Approved
0.5785	Remote Similarity	NPD7719	Discontinued
0.5784	Remote Similarity	NPD6656	Clinical (unspecified phase)
0.5784	Remote Similarity	NPD2473	Clinical (unspecified phase)
0.578	Remote Similarity	NPD3635	Approved
0.578	Remote Similarity	NPD3636	Approved
0.578	Remote Similarity	NPD8015	Phase 3
0.578	Remote Similarity	NPD3637	Approved
0.578	Remote Similarity	NPD7475	Clinical (unspecified phase)
0.5778	Remote Similarity	NPD6789	Approved
0.5774	Remote Similarity	NPD2286	Discontinued
0.5769	Remote Similarity	NPD7889	Clinical (unspecified phase)
0.5767	Remote Similarity	NPD6998	Discontinued
0.5765	Remote Similarity	NPD522	Approved
0.5763	Remote Similarity	NPD6821	Approved
0.5762	Remote Similarity	NPD6604	Discontinued
0.5761	Remote Similarity	NPD1787	Approved
0.5761	Remote Similarity	NPD1786	Approved
0.5761	Remote Similarity	NPD1785	Approved
0.5758	Remote Similarity	NPD9342	Approved
0.5756	Remote Similarity	NPD5937	Approved
0.5755	Remote Similarity	NPD6138	Clinical (unspecified phase)
0.5753	Remote Similarity	NPD6819	Phase 2
0.5751	Remote Similarity	NPD3587	Clinical (unspecified phase)
0.575	Remote Similarity	NPD2802	Phase 3
0.5749	Remote Similarity	NPD4931	Phase 2
0.5749	Remote Similarity	NPD8249	Clinical (unspecified phase)
0.5748	Remote Similarity	NPD2916	Discontinued
0.5747	Remote Similarity	NPD2606	Approved
0.5747	Remote Similarity	NPD2605	Approved
0.5746	Remote Similarity	NPD4257	Approved
0.5746	Remote Similarity	NPD4256	Phase 2
0.5746	Remote Similarity	NPD1908	Phase 2
0.5745	Remote Similarity	NPD7822	Phase 1
0.5745	Remote Similarity	NPD1557	Discontinued
0.5744	Remote Similarity	NPD6332	Clinical (unspecified phase)
0.5742	Remote Similarity	NPD2177	Approved
0.5742	Remote Similarity	NPD2175	Phase 3
0.5742	Remote Similarity	NPD3837	Clinical (unspecified phase)
0.5742	Remote Similarity	NPD2176	Approved

Structure

CID288430 OpenBabel06191716092D 28 30 0 0 0 0 0 0 0 0999 V2000 5.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0981 5.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0981 3.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 4.5000 0.0000 S 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 4 1 0 0 0 0 3 5 2 0 0 0 0 4 10 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 11 1 0 0 0 0 7 13 2 0 0 0 0 8 12 2 0 0 0 0 8 14 1 0 0 0 0 9 13 1 0 0 0 0 9 15 2 0 0 0 0 10 17 1 0 0 0 0 11 16 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 16 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 17 18 2 3 0 0 0 17 20 1 0 0 0 0 21 27 1 0 0 0 0 22 27 2 0 0 0 0 23 27 2 0 0 0 0 24 28 1 0 0 0 0 25 28 2 0 0 0 0 26 28 2 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	67022
ChEMBL	CHEMBL145352
ZINC

Physicochemical Properties

Molecular Weight:	423.01
ALogP:	-1.6249
MLogP:	2.12
XLogP:	1.882
# Rotatable Bonds:	8
Polar Surface Area:	178.32
# H-Bond Aceptor:	8
# H-Bond Donor:	4
# Rings:	3
# Heavy Atoms:	28

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