NPASS Natural Product

Natural Product: NPC472973

Natural Product ID:	NPC472973
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C20H32O3
Standard InCHIKey:	MUNNLJBISOHONF-ZHVNMTGZSA-N
Standard InCHI:	InChI=1S/C20H32O3/c1-12(2)20(23)9-6-14-13(11-20)15(21)10-16-18(3,4)17(22)7-8-19(14,16)5/h11-12,14,16-17,22-23H,6-10H2,1-5H3/t14-,16-,17-,19+,20-/m1/s1
Canonical SMILES:	O=C1C[C@H]2[C@@]([C@H]3C1=C[C@](O)(CC3)C(C)C)(C)CC[C@H](C2(C)C)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
NPO32900	chloranthus sessilifolius	Species	Chloranthaceae	Eukaryota	Whole Plants	Fengqi Mountains, Sichuan Province, China	2012-AUG	PMID[26126961]

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	>	100000	nM	19506058

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 NPC472973 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	124
0.1-0.2	733
0.2-0.3	2698
0.3-0.4	5612
0.4-0.5	10170
0.5-0.6	5106
0.6-0.7	3939
0.7-0.8	2122
0.8-0.85	318
0.85-0.9	58
0.9-0.95	5
0.95-1	4

Similarity Score	Similarity Level	Natural Product ID
0.9765	High Similarity	NPC472978
0.954	High Similarity	NPC472976
0.954	High Similarity	NPC472977
0.9535	High Similarity	NPC472975
0.9398	High Similarity	NPC476412
0.9176	High Similarity	NPC472986
0.9176	High Similarity	NPC472985
0.9176	High Similarity	NPC472974
0.9	High Similarity	NPC259286
0.8989	High Similarity	NPC69454
0.8966	High Similarity	NPC158778
0.8901	High Similarity	NPC249954
0.8876	High Similarity	NPC63748
0.8876	High Similarity	NPC475806
0.8864	High Similarity	NPC473999
0.8864	High Similarity	NPC472983
0.8864	High Similarity	NPC309603
0.8837	High Similarity	NPC470574
0.8837	High Similarity	NPC476426
0.8824	High Similarity	NPC64600
0.8824	High Similarity	NPC105173
0.8795	High Similarity	NPC308038
0.8791	High Similarity	NPC271195
0.8764	High Similarity	NPC134321
0.8764	High Similarity	NPC48010
0.875	High Similarity	NPC328539
0.875	High Similarity	NPC104560
0.875	High Similarity	NPC474925
0.8721	High Similarity	NPC40687
0.8721	High Similarity	NPC227132
0.8706	High Similarity	NPC48362
0.8706	High Similarity	NPC93590
0.8696	High Similarity	NPC471463
0.8681	High Similarity	NPC299100
0.8681	High Similarity	NPC471207
0.8681	High Similarity	NPC8993
0.8675	High Similarity	NPC62336
0.8667	High Similarity	NPC473998
0.8652	High Similarity	NPC275740
0.8652	High Similarity	NPC86319
0.8636	High Similarity	NPC471792
0.8632	High Similarity	NPC473424
0.8632	High Similarity	NPC477915
0.8602	High Similarity	NPC253826
0.8588	High Similarity	NPC473217
0.8587	High Similarity	NPC180950
0.8587	High Similarity	NPC272617
0.8587	High Similarity	NPC266899
0.8587	High Similarity	NPC473170
0.8571	High Similarity	NPC472930
0.8571	High Similarity	NPC109305
0.8571	High Similarity	NPC170394
0.8556	High Similarity	NPC128672
0.8556	High Similarity	NPC85173
0.8556	High Similarity	NPC230332
0.8539	High Similarity	NPC472802
0.8539	High Similarity	NPC206060
0.8539	High Similarity	NPC48107
0.8539	High Similarity	NPC471791
0.8539	High Similarity	NPC143767
0.8539	High Similarity	NPC131470
0.8539	High Similarity	NPC471793
0.8523	High Similarity	NPC470955
0.8523	High Similarity	NPC158393
0.8511	High Similarity	NPC103051
0.8511	High Similarity	NPC478056
0.8506	High Similarity	NPC251170
0.8495	Intermediate Similarity	NPC5532
0.8495	Intermediate Similarity	NPC61369
0.8495	Intermediate Similarity	NPC469545
0.8478	Intermediate Similarity	NPC196227
0.8478	Intermediate Similarity	NPC470957
0.8478	Intermediate Similarity	NPC103527
0.8478	Intermediate Similarity	NPC470958
0.8471	Intermediate Similarity	NPC172013
0.8471	Intermediate Similarity	NPC104120
0.8471	Intermediate Similarity	NPC476809
0.8471	Intermediate Similarity	NPC157895
0.8471	Intermediate Similarity	NPC148685
0.8471	Intermediate Similarity	NPC2482
0.8462	Intermediate Similarity	NPC168027
0.8462	Intermediate Similarity	NPC185936
0.8462	Intermediate Similarity	NPC116726
0.8462	Intermediate Similarity	NPC272746
0.8462	Intermediate Similarity	NPC233116
0.8454	Intermediate Similarity	NPC209502
0.8454	Intermediate Similarity	NPC204833
0.8452	Intermediate Similarity	NPC475994
0.8444	Intermediate Similarity	NPC69627
0.8444	Intermediate Similarity	NPC119416
0.8444	Intermediate Similarity	NPC123912
0.8438	Intermediate Similarity	NPC136289
0.8434	Intermediate Similarity	NPC263582
0.8427	Intermediate Similarity	NPC475740
0.8427	Intermediate Similarity	NPC298904
0.8427	Intermediate Similarity	NPC476409
0.8421	Intermediate Similarity	NPC154072
0.8409	Intermediate Similarity	NPC274724
0.8409	Intermediate Similarity	NPC471224
0.8409	Intermediate Similarity	NPC133954
0.8404	Intermediate Similarity	NPC161147
0.8391	Intermediate Similarity	NPC251475
0.8391	Intermediate Similarity	NPC169941
0.8387	Intermediate Similarity	NPC134067
0.8387	Intermediate Similarity	NPC139570
0.837	Intermediate Similarity	NPC476416
0.837	Intermediate Similarity	NPC474736
0.8367	Intermediate Similarity	NPC260268
0.8367	Intermediate Similarity	NPC152695
0.8367	Intermediate Similarity	NPC171137
0.8367	Intermediate Similarity	NPC476027
0.8367	Intermediate Similarity	NPC85829
0.8367	Intermediate Similarity	NPC149047
0.8367	Intermediate Similarity	NPC202167
0.8367	Intermediate Similarity	NPC97202
0.8367	Intermediate Similarity	NPC214264
0.8367	Intermediate Similarity	NPC48733
0.8367	Intermediate Similarity	NPC302607
0.8367	Intermediate Similarity	NPC319077
0.8367	Intermediate Similarity	NPC150531
0.8367	Intermediate Similarity	NPC50692
0.8367	Intermediate Similarity	NPC296945
0.8367	Intermediate Similarity	NPC49958
0.8353	Intermediate Similarity	NPC281138
0.8352	Intermediate Similarity	NPC183283
0.8352	Intermediate Similarity	NPC126993
0.8352	Intermediate Similarity	NPC191684
0.8351	Intermediate Similarity	NPC311612
0.8351	Intermediate Similarity	NPC478057
0.8333	Intermediate Similarity	NPC203403
0.8333	Intermediate Similarity	NPC471722
0.8333	Intermediate Similarity	NPC81530
0.8333	Intermediate Similarity	NPC266193
0.8333	Intermediate Similarity	NPC197659
0.8333	Intermediate Similarity	NPC257666
0.8333	Intermediate Similarity	NPC74995
0.8315	Intermediate Similarity	NPC145879
0.8315	Intermediate Similarity	NPC31564
0.8315	Intermediate Similarity	NPC72133
0.8315	Intermediate Similarity	NPC475862
0.8315	Intermediate Similarity	NPC179591
0.8315	Intermediate Similarity	NPC474733
0.8315	Intermediate Similarity	NPC322159
0.8315	Intermediate Similarity	NPC213412
0.8315	Intermediate Similarity	NPC194417
0.8315	Intermediate Similarity	NPC73038
0.8315	Intermediate Similarity	NPC474732
0.8315	Intermediate Similarity	NPC74363
0.8315	Intermediate Similarity	NPC474778
0.8315	Intermediate Similarity	NPC82979
0.83	Intermediate Similarity	NPC214644
0.8298	Intermediate Similarity	NPC250757
0.8298	Intermediate Similarity	NPC301534
0.8298	Intermediate Similarity	NPC117133
0.8295	Intermediate Similarity	NPC214043
0.8295	Intermediate Similarity	NPC470812
0.8295	Intermediate Similarity	NPC85774
0.8283	Intermediate Similarity	NPC475060
0.8283	Intermediate Similarity	NPC83744
0.8283	Intermediate Similarity	NPC185
0.8283	Intermediate Similarity	NPC220229
0.8283	Intermediate Similarity	NPC477916
0.828	Intermediate Similarity	NPC474690
0.828	Intermediate Similarity	NPC23170
0.8265	Intermediate Similarity	NPC118911
0.8261	Intermediate Similarity	NPC4036
0.8261	Intermediate Similarity	NPC99380
0.8261	Intermediate Similarity	NPC73457
0.8261	Intermediate Similarity	NPC233455
0.8261	Intermediate Similarity	NPC158030
0.8261	Intermediate Similarity	NPC145067
0.8261	Intermediate Similarity	NPC65120
0.8256	Intermediate Similarity	NPC472301
0.8256	Intermediate Similarity	NPC471514
0.8256	Intermediate Similarity	NPC281880
0.8256	Intermediate Similarity	NPC469637
0.8247	Intermediate Similarity	NPC87351
0.8242	Intermediate Similarity	NPC472970
0.8242	Intermediate Similarity	NPC31985
0.8242	Intermediate Similarity	NPC1015
0.8242	Intermediate Similarity	NPC472240
0.8242	Intermediate Similarity	NPC262858
0.8242	Intermediate Similarity	NPC472971
0.8242	Intermediate Similarity	NPC2983
0.8242	Intermediate Similarity	NPC186688
0.8235	Intermediate Similarity	NPC471409
0.8235	Intermediate Similarity	NPC275494
0.8229	Intermediate Similarity	NPC287833
0.8229	Intermediate Similarity	NPC476274
0.8229	Intermediate Similarity	NPC144956
0.8222	Intermediate Similarity	NPC141292
0.8222	Intermediate Similarity	NPC73064
0.8222	Intermediate Similarity	NPC58063
0.8222	Intermediate Similarity	NPC472324
0.8214	Intermediate Similarity	NPC472305
0.8211	Intermediate Similarity	NPC474343
0.8211	Intermediate Similarity	NPC474785
0.8211	Intermediate Similarity	NPC474938
0.8211	Intermediate Similarity	NPC170131
0.8211	Intermediate Similarity	NPC254496

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC472973 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	138
0.1-0.2	1217
0.2-0.3	3527
0.3-0.4	2700
0.4-0.5	1038
0.5-0.6	211
0.6-0.7	177
0.7-0.8	126
0.8-0.85	24
0.85-0.9	3
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8876	High Similarity	NPD6079	Approved
0.8864	High Similarity	NPD5328	Approved
0.8523	High Similarity	NPD3618	Phase 1
0.8438	Intermediate Similarity	NPD5211	Phase 2
0.8298	Intermediate Similarity	NPD5220	Clinical (unspecified phase)
0.8298	Intermediate Similarity	NPD5221	Approved
0.8298	Intermediate Similarity	NPD5222	Approved
0.8265	Intermediate Similarity	NPD5141	Approved
0.8261	Intermediate Similarity	NPD7515	Phase 2
0.8229	Intermediate Similarity	NPD5286	Approved
0.8229	Intermediate Similarity	NPD4696	Approved
0.8229	Intermediate Similarity	NPD5285	Approved
0.8211	Intermediate Similarity	NPD5173	Approved
0.8211	Intermediate Similarity	NPD4755	Approved
0.8172	Intermediate Similarity	NPD4202	Approved
0.8144	Intermediate Similarity	NPD5223	Approved
0.8105	Intermediate Similarity	NPD4697	Phase 3
0.809	Intermediate Similarity	NPD3666	Approved
0.809	Intermediate Similarity	NPD3133	Approved
0.809	Intermediate Similarity	NPD4786	Approved
0.809	Intermediate Similarity	NPD3665	Phase 1
0.8068	Intermediate Similarity	NPD3667	Approved
0.8061	Intermediate Similarity	NPD5224	Approved
0.8061	Intermediate Similarity	NPD4633	Approved
0.8061	Intermediate Similarity	NPD5225	Approved
0.8061	Intermediate Similarity	NPD5226	Approved
0.8041	Intermediate Similarity	NPD4700	Approved
0.798	Intermediate Similarity	NPD5174	Approved
0.798	Intermediate Similarity	NPD5175	Approved
0.7912	Intermediate Similarity	NPD4519	Discontinued
0.7912	Intermediate Similarity	NPD4623	Approved
0.7895	Intermediate Similarity	NPD7748	Approved
0.7843	Intermediate Similarity	NPD6899	Approved
0.7843	Intermediate Similarity	NPD6881	Approved
0.7841	Intermediate Similarity	NPD4695	Discontinued
0.7826	Intermediate Similarity	NPD3573	Approved
0.7822	Intermediate Similarity	NPD6675	Approved
0.7822	Intermediate Similarity	NPD6402	Approved
0.7822	Intermediate Similarity	NPD7128	Approved
0.7822	Intermediate Similarity	NPD5739	Approved
0.78	Intermediate Similarity	NPD4754	Approved
0.7745	Intermediate Similarity	NPD5697	Approved
0.7717	Intermediate Similarity	NPD5279	Phase 3
0.7717	Intermediate Similarity	NPD3574	Clinical (unspecified phase)
0.7692	Intermediate Similarity	NPD7102	Approved
0.7692	Intermediate Similarity	NPD6883	Approved
0.7692	Intermediate Similarity	NPD7290	Approved
0.767	Intermediate Similarity	NPD4729	Approved
0.767	Intermediate Similarity	NPD6011	Approved
0.767	Intermediate Similarity	NPD7320	Approved
0.767	Intermediate Similarity	NPD5128	Approved
0.767	Intermediate Similarity	NPD4730	Approved
0.7667	Intermediate Similarity	NPD4221	Approved
0.7667	Intermediate Similarity	NPD4223	Phase 3
0.766	Intermediate Similarity	NPD4753	Phase 2
0.7653	Intermediate Similarity	NPD7902	Approved
0.7647	Intermediate Similarity	NPD4768	Approved
0.7647	Intermediate Similarity	NPD4767	Approved
0.7619	Intermediate Similarity	NPD6869	Approved
0.7619	Intermediate Similarity	NPD6649	Approved
0.7619	Intermediate Similarity	NPD6847	Approved
0.7619	Intermediate Similarity	NPD8130	Phase 1
0.7619	Intermediate Similarity	NPD6617	Approved
0.7619	Intermediate Similarity	NPD6650	Approved
0.7609	Intermediate Similarity	NPD5329	Approved
0.7596	Intermediate Similarity	NPD6372	Approved
0.7596	Intermediate Similarity	NPD6013	Approved
0.7596	Intermediate Similarity	NPD6373	Approved
0.7596	Intermediate Similarity	NPD6012	Approved
0.7596	Intermediate Similarity	NPD6014	Approved
0.7573	Intermediate Similarity	NPD5701	Approved
0.7547	Intermediate Similarity	NPD6882	Approved
0.7547	Intermediate Similarity	NPD8297	Approved
0.7524	Intermediate Similarity	NPD4634	Approved
0.7524	Intermediate Similarity	NPD5249	Phase 3
0.7524	Intermediate Similarity	NPD5251	Approved
0.7524	Intermediate Similarity	NPD5247	Approved
0.7524	Intermediate Similarity	NPD5134	Clinical (unspecified phase)
0.7524	Intermediate Similarity	NPD5135	Approved
0.7524	Intermediate Similarity	NPD5250	Approved
0.7524	Intermediate Similarity	NPD5248	Approved
0.7524	Intermediate Similarity	NPD5169	Approved
0.75	Intermediate Similarity	NPD4197	Approved
0.75	Intermediate Similarity	NPD5168	Approved
0.75	Intermediate Similarity	NPD7640	Approved
0.75	Intermediate Similarity	NPD7639	Approved
0.7453	Intermediate Similarity	NPD5215	Approved
0.7453	Intermediate Similarity	NPD5127	Approved
0.7453	Intermediate Similarity	NPD6401	Clinical (unspecified phase)
0.7453	Intermediate Similarity	NPD5217	Approved
0.7453	Intermediate Similarity	NPD5216	Approved
0.7449	Intermediate Similarity	NPD4629	Approved
0.7449	Intermediate Similarity	NPD5210	Approved
0.7431	Intermediate Similarity	NPD7115	Discovery
0.7419	Intermediate Similarity	NPD1696	Phase 3
0.74	Intermediate Similarity	NPD7638	Approved
0.7391	Intermediate Similarity	NPD4788	Approved
0.7349	Intermediate Similarity	NPD7331	Phase 2
0.7347	Intermediate Similarity	NPD7900	Approved
0.7347	Intermediate Similarity	NPD7901	Clinical (unspecified phase)
0.734	Intermediate Similarity	NPD6409	Approved
0.734	Intermediate Similarity	NPD6684	Approved
0.734	Intermediate Similarity	NPD5690	Phase 2
0.734	Intermediate Similarity	NPD4693	Phase 3
0.734	Intermediate Similarity	NPD7521	Approved
0.734	Intermediate Similarity	NPD5205	Approved
0.734	Intermediate Similarity	NPD5330	Approved
0.734	Intermediate Similarity	NPD7334	Approved
0.734	Intermediate Similarity	NPD4138	Approved
0.734	Intermediate Similarity	NPD4689	Approved
0.734	Intermediate Similarity	NPD4690	Approved
0.734	Intermediate Similarity	NPD4688	Approved
0.734	Intermediate Similarity	NPD7146	Approved
0.7333	Intermediate Similarity	NPD7645	Phase 2
0.7315	Intermediate Similarity	NPD4632	Approved
0.7312	Intermediate Similarity	NPD3668	Phase 3
0.73	Intermediate Similarity	NPD6083	Phase 2
0.73	Intermediate Similarity	NPD6084	Phase 2
0.7253	Intermediate Similarity	NPD7525	Registered
0.7248	Intermediate Similarity	NPD5167	Approved
0.7245	Intermediate Similarity	NPD6399	Phase 3
0.7234	Intermediate Similarity	NPD7520	Clinical (unspecified phase)
0.7229	Intermediate Similarity	NPD7341	Phase 2
0.7228	Intermediate Similarity	NPD4225	Approved
0.7222	Intermediate Similarity	NPD3617	Approved
0.7207	Intermediate Similarity	NPD6335	Approved
0.7188	Intermediate Similarity	NPD6903	Approved
0.7188	Intermediate Similarity	NPD7513	Clinical (unspecified phase)
0.7182	Intermediate Similarity	NPD6274	Approved
0.7182	Intermediate Similarity	NPD6868	Approved
0.7158	Intermediate Similarity	NPD4694	Approved
0.7158	Intermediate Similarity	NPD5280	Approved
0.7143	Intermediate Similarity	NPD4195	Approved
0.7143	Intermediate Similarity	NPD6411	Approved
0.7143	Intermediate Similarity	NPD7100	Approved
0.7143	Intermediate Similarity	NPD7101	Approved
0.7117	Intermediate Similarity	NPD6317	Approved
0.7117	Intermediate Similarity	NPD6009	Approved
0.7097	Intermediate Similarity	NPD4752	Clinical (unspecified phase)
0.708	Intermediate Similarity	NPD6054	Approved
0.7079	Intermediate Similarity	NPD6942	Approved
0.7079	Intermediate Similarity	NPD8264	Approved
0.7079	Intermediate Similarity	NPD7339	Approved
0.7071	Intermediate Similarity	NPD5778	Approved
0.7071	Intermediate Similarity	NPD5779	Approved
0.7065	Intermediate Similarity	NPD8259	Clinical (unspecified phase)
0.7054	Intermediate Similarity	NPD6314	Approved
0.7054	Intermediate Similarity	NPD6313	Approved
0.7053	Intermediate Similarity	NPD1694	Approved
0.7011	Intermediate Similarity	NPD4691	Approved
0.701	Intermediate Similarity	NPD5737	Approved
0.701	Intermediate Similarity	NPD6672	Approved
0.7	Intermediate Similarity	NPD3701	Clinical (unspecified phase)
0.6981	Remote Similarity	NPD6008	Approved
0.6957	Remote Similarity	NPD6370	Approved
0.6939	Remote Similarity	NPD7285	Clinical (unspecified phase)
0.6939	Remote Similarity	NPD5764	Clinical (unspecified phase)
0.6939	Remote Similarity	NPD6101	Approved
0.6931	Remote Similarity	NPD5695	Phase 3
0.6931	Remote Similarity	NPD6356	Clinical (unspecified phase)
0.693	Remote Similarity	NPD6319	Approved
0.693	Remote Similarity	NPD6059	Approved
0.6907	Remote Similarity	NPD4751	Clinical (unspecified phase)
0.6897	Remote Similarity	NPD7604	Phase 2
0.6897	Remote Similarity	NPD4137	Phase 3
0.6893	Remote Similarity	NPD5696	Approved
0.6893	Remote Similarity	NPD5290	Discontinued
0.6889	Remote Similarity	NPD3703	Phase 2
0.687	Remote Similarity	NPD6908	Approved
0.687	Remote Similarity	NPD5983	Phase 2
0.687	Remote Similarity	NPD6016	Approved
0.687	Remote Similarity	NPD6015	Approved
0.687	Remote Similarity	NPD6291	Clinical (unspecified phase)
0.687	Remote Similarity	NPD6909	Approved
0.6869	Remote Similarity	NPD4096	Approved
0.6863	Remote Similarity	NPD7614	Phase 1
0.6857	Remote Similarity	NPD7632	Discontinued
0.6852	Remote Similarity	NPD6686	Approved
0.6848	Remote Similarity	NPD5784	Clinical (unspecified phase)
0.6838	Remote Similarity	NPD7492	Approved
0.6818	Remote Similarity	NPD4747	Approved
0.681	Remote Similarity	NPD5988	Approved
0.68	Remote Similarity	NPD5281	Approved
0.68	Remote Similarity	NPD5284	Approved
0.6789	Remote Similarity	NPD4061	Clinical (unspecified phase)
0.678	Remote Similarity	NPD6616	Approved
0.678	Remote Similarity	NPD6336	Discontinued
0.6778	Remote Similarity	NPD4058	Approved
0.6778	Remote Similarity	NPD6924	Approved
0.6778	Remote Similarity	NPD6926	Approved
0.6768	Remote Similarity	NPD6673	Approved
0.6768	Remote Similarity	NPD6080	Approved
0.6768	Remote Similarity	NPD6904	Approved
0.6759	Remote Similarity	NPD6412	Phase 2
0.6742	Remote Similarity	NPD4809	Clinical (unspecified phase)
0.6742	Remote Similarity	NPD4808	Clinical (unspecified phase)
0.6723	Remote Similarity	NPD7078	Approved
0.6705	Remote Similarity	NPD3699	Clinical (unspecified phase)
0.6705	Remote Similarity	NPD3700	Clinical (unspecified phase)
0.6702	Remote Similarity	NPD6930	Phase 2

Structure

NPC472973 OpenBabel07101718322D 23 25 0 0 1 0 0 0 0 0999 V2000 -6.0032 1.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5549 0.2753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 0.8660 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 -3.4641 0.0000 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 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 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 -3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2961 1.2412 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 -2.5981 0.5000 0.0000 C 0 0 2 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 2 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 2 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 -1.7321 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 C 0 0 1 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 0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1996 2.4914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 12 1 0 0 0 0 3 18 1 0 0 0 0 4 18 1 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 13 2 0 0 0 0 11 20 1 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 19 1 6 0 0 0 15 21 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 6 0 0 0 17 18 1 0 0 0 0 17 22 1 6 0 0 0 19 5 1 6 0 0 0 20 23 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL3594337
ZINC

Physicochemical Properties

Molecular Weight:	320.24
ALogP:	0.5704
MLogP:	3.33
XLogP:	2.79
# Rotatable Bonds:	8
Polar Surface Area:	57.53
# H-Bond Aceptor:	3
# H-Bond Donor:	2
# Rings:	3
# Heavy Atoms:	23

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