NPASS Natural Product

Natural Product: NPC72947

Natural Product ID:	NPC72947
Common Name:	5-Heptadeca-8'z,11'z,16-Trienylresorcinol
IUPAC Name:	5-[(8Z,11Z)-heptadeca-8,11,16-trienyl]benzene-1,3-diol
Synonyms:
Molecular Formula:	C23H34O2
Standard InCHIKey:	MFQASGNLRRKBQG-HZJYTTRNSA-N
Standard InCHI:	InChI=1S/C23H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-22(24)20-23(25)19-21/h2,6-7,9-10,18-20,24-25H,1,3-5,8,11-17H2/b7-6-,10-9-
Canonical SMILES:	C=CCCC/C=CC/C=CCCCCCCCc1cc(O)cc(c1)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
NPO25294	Merulius incarnatus	Species	Meruliaceae	Eukaryota				PMID[16643059]

Biological Activity

Activity Type	# Activity
IC50	2
Others	1

Activity Type	# Activity
Organism	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	IC50	=	2.5	ug/ml	26890115
NPT841	Organism	Leishmania major	Leishmania major	IC50	=	3.6	ug/ml	18519723
NPT841	Organism	Leishmania major	Leishmania major	IC90	=	7	ug/ml	18519723

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 NPC72947 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	193
0.1-0.2	1109
0.2-0.3	2667
0.3-0.4	9504
0.4-0.5	4404
0.5-0.6	5621
0.6-0.7	5816
0.7-0.8	1302
0.8-0.85	153
0.85-0.9	58
0.9-0.95	31
0.95-1	31

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC284011
0.9895	High Similarity	NPC106396
0.9895	High Similarity	NPC222522
0.9895	High Similarity	NPC71002
0.9895	High Similarity	NPC168303
0.9895	High Similarity	NPC242342
0.9895	High Similarity	NPC313030
0.9895	High Similarity	NPC302219
0.9895	High Similarity	NPC24404
0.9895	High Similarity	NPC94351
0.9895	High Similarity	NPC249828
0.9895	High Similarity	NPC146798
0.9895	High Similarity	NPC53051
0.9895	High Similarity	NPC85479
0.9894	High Similarity	NPC10588
0.9789	High Similarity	NPC192032
0.9789	High Similarity	NPC137415
0.9789	High Similarity	NPC147310
0.9789	High Similarity	NPC24407
0.9789	High Similarity	NPC166313
0.9789	High Similarity	NPC11280
0.9789	High Similarity	NPC294186
0.9691	High Similarity	NPC134829
0.9684	High Similarity	NPC166761
0.9592	High Similarity	NPC118286
0.9592	High Similarity	NPC109691
0.9592	High Similarity	NPC470700
0.9592	High Similarity	NPC302681
0.9592	High Similarity	NPC39097
0.9592	High Similarity	NPC39664
0.9588	High Similarity	NPC241891
0.9495	High Similarity	NPC232523
0.9495	High Similarity	NPC54844
0.9495	High Similarity	NPC61033
0.9495	High Similarity	NPC204901
0.9495	High Similarity	NPC158253
0.9495	High Similarity	NPC305603
0.949	High Similarity	NPC246056
0.9394	High Similarity	NPC99836
0.9394	High Similarity	NPC12640
0.9394	High Similarity	NPC201662
0.9381	High Similarity	NPC143659
0.9381	High Similarity	NPC100340
0.9293	High Similarity	NPC37802
0.9192	High Similarity	NPC102216
0.9192	High Similarity	NPC227458
0.9192	High Similarity	NPC218879
0.9192	High Similarity	NPC30506
0.9192	High Similarity	NPC244513
0.9118	High Similarity	NPC19808
0.9118	High Similarity	NPC33728
0.9072	High Similarity	NPC291789
0.9053	High Similarity	NPC3358
0.9053	High Similarity	NPC162314
0.9053	High Similarity	NPC147284
0.9053	High Similarity	NPC94139
0.9053	High Similarity	NPC210497
0.9053	High Similarity	NPC306884
0.9053	High Similarity	NPC295295
0.9043	High Similarity	NPC192
0.9038	High Similarity	NPC166995
0.902	High Similarity	NPC174981
0.8942	High Similarity	NPC225679
0.8942	High Similarity	NPC4493
0.8942	High Similarity	NPC165770
0.8942	High Similarity	NPC224527
0.8942	High Similarity	NPC476632
0.8932	High Similarity	NPC186385
0.8932	High Similarity	NPC299568
0.8911	High Similarity	NPC474839
0.8889	High Similarity	NPC248573
0.8889	High Similarity	NPC161571
0.8889	High Similarity	NPC275053
0.8866	High Similarity	NPC32714
0.8857	High Similarity	NPC43525
0.8812	High Similarity	NPC119860
0.8788	High Similarity	NPC80027
0.8774	High Similarity	NPC162113
0.8774	High Similarity	NPC263753
0.8774	High Similarity	NPC62546
0.8774	High Similarity	NPC117846
0.8774	High Similarity	NPC23804
0.8774	High Similarity	NPC261343
0.8763	High Similarity	NPC76938
0.8725	High Similarity	NPC292452
0.8713	High Similarity	NPC315022
0.8704	High Similarity	NPC123559
0.87	High Similarity	NPC248396
0.87	High Similarity	NPC48730
0.87	High Similarity	NPC129373
0.8692	High Similarity	NPC107240
0.8667	High Similarity	NPC168657
0.8654	High Similarity	NPC61885
0.8654	High Similarity	NPC63698
0.8641	High Similarity	NPC248904
0.8632	High Similarity	NPC27974
0.8627	High Similarity	NPC315936
0.8624	High Similarity	NPC470760
0.8624	High Similarity	NPC15860
0.8624	High Similarity	NPC127894
0.8624	High Similarity	NPC219070
0.8624	High Similarity	NPC470759
0.8611	High Similarity	NPC246760
0.8611	High Similarity	NPC53906
0.8611	High Similarity	NPC84999
0.86	High Similarity	NPC260775
0.8598	High Similarity	NPC319803
0.8585	High Similarity	NPC268032
0.8571	High Similarity	NPC202647
0.8532	High Similarity	NPC115808
0.8532	High Similarity	NPC114064
0.8519	High Similarity	NPC276737
0.8519	High Similarity	NPC22610
0.8515	High Similarity	NPC130756
0.8515	High Similarity	NPC70677
0.8515	High Similarity	NPC12931
0.8515	High Similarity	NPC294741
0.8505	High Similarity	NPC473521
0.85	High Similarity	NPC152097
0.85	High Similarity	NPC474073
0.8491	Intermediate Similarity	NPC475018
0.8491	Intermediate Similarity	NPC224870
0.8485	Intermediate Similarity	NPC274678
0.8469	Intermediate Similarity	NPC55903
0.8462	Intermediate Similarity	NPC469913
0.8455	Intermediate Similarity	NPC33270
0.8455	Intermediate Similarity	NPC69261
0.8455	Intermediate Similarity	NPC474933
0.8454	Intermediate Similarity	NPC55561
0.844	Intermediate Similarity	NPC808
0.8431	Intermediate Similarity	NPC252105
0.8431	Intermediate Similarity	NPC477685
0.8384	Intermediate Similarity	NPC151715
0.8381	Intermediate Similarity	NPC176527
0.8378	Intermediate Similarity	NPC190514
0.8378	Intermediate Similarity	NPC206
0.8378	Intermediate Similarity	NPC9592
0.8378	Intermediate Similarity	NPC48781
0.8378	Intermediate Similarity	NPC144343
0.8365	Intermediate Similarity	NPC471350
0.8364	Intermediate Similarity	NPC141090
0.8364	Intermediate Similarity	NPC150624
0.8351	Intermediate Similarity	NPC242240
0.8351	Intermediate Similarity	NPC318325
0.8351	Intermediate Similarity	NPC280347
0.8351	Intermediate Similarity	NPC123273
0.8351	Intermediate Similarity	NPC177420
0.835	Intermediate Similarity	NPC196479
0.835	Intermediate Similarity	NPC168393
0.835	Intermediate Similarity	NPC108497
0.8333	Intermediate Similarity	NPC72729
0.8333	Intermediate Similarity	NPC130103
0.8319	Intermediate Similarity	NPC24125
0.8318	Intermediate Similarity	NPC242178
0.8317	Intermediate Similarity	NPC79241
0.8317	Intermediate Similarity	NPC6597
0.8317	Intermediate Similarity	NPC475078
0.8316	Intermediate Similarity	NPC150837
0.8304	Intermediate Similarity	NPC184302
0.8304	Intermediate Similarity	NPC217174
0.8302	Intermediate Similarity	NPC105727
0.8302	Intermediate Similarity	NPC34864
0.8302	Intermediate Similarity	NPC114392
0.8302	Intermediate Similarity	NPC58427
0.83	Intermediate Similarity	NPC26244
0.83	Intermediate Similarity	NPC222146
0.8288	Intermediate Similarity	NPC277588
0.8286	Intermediate Similarity	NPC155072
0.8286	Intermediate Similarity	NPC164576
0.8273	Intermediate Similarity	NPC167934
0.8269	Intermediate Similarity	NPC323810
0.8265	Intermediate Similarity	NPC312304
0.8252	Intermediate Similarity	NPC80800
0.8247	Intermediate Similarity	NPC19680
0.8247	Intermediate Similarity	NPC113460
0.8247	Intermediate Similarity	NPC25493
0.8246	Intermediate Similarity	NPC237667
0.8235	Intermediate Similarity	NPC299762
0.8235	Intermediate Similarity	NPC33675
0.823	Intermediate Similarity	NPC223451
0.823	Intermediate Similarity	NPC69006
0.8229	Intermediate Similarity	NPC155393
0.8218	Intermediate Similarity	NPC312132
0.8218	Intermediate Similarity	NPC132271
0.8218	Intermediate Similarity	NPC292730
0.8218	Intermediate Similarity	NPC82664
0.8218	Intermediate Similarity	NPC216520
0.8218	Intermediate Similarity	NPC259512
0.8218	Intermediate Similarity	NPC473388
0.8208	Intermediate Similarity	NPC66834
0.82	Intermediate Similarity	NPC245187
0.82	Intermediate Similarity	NPC316301
0.82	Intermediate Similarity	NPC27323
0.82	Intermediate Similarity	NPC152415
0.819	Intermediate Similarity	NPC47284
0.8182	Intermediate Similarity	NPC304541
0.8182	Intermediate Similarity	NPC45040
0.8182	Intermediate Similarity	NPC231150
0.8182	Intermediate Similarity	NPC228287
0.8182	Intermediate Similarity	NPC180508

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC72947 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	207
0.1-0.2	952
0.2-0.3	1260
0.3-0.4	2878
0.4-0.5	2104
0.5-0.6	1202
0.6-0.7	468
0.7-0.8	76
0.8-0.85	10
0.85-0.9	4
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.899	High Similarity	NPD940	Approved
0.899	High Similarity	NPD846	Approved
0.8932	High Similarity	NPD4750	Phase 3
0.8889	High Similarity	NPD1242	Phase 1
0.8485	Intermediate Similarity	NPD844	Approved
0.83	Intermediate Similarity	NPD2859	Approved
0.83	Intermediate Similarity	NPD2860	Approved
0.8235	Intermediate Similarity	NPD3020	Approved
0.8218	Intermediate Similarity	NPD288	Approved
0.82	Intermediate Similarity	NPD1432	Clinical (unspecified phase)
0.82	Intermediate Similarity	NPD2934	Approved
0.82	Intermediate Similarity	NPD2933	Approved
0.8155	Intermediate Similarity	NPD289	Clinical (unspecified phase)
0.8085	Intermediate Similarity	NPD9089	Approved
0.7979	Intermediate Similarity	NPD9093	Approved
0.7921	Intermediate Similarity	NPD845	Approved
0.789	Intermediate Similarity	NPD3021	Approved
0.789	Intermediate Similarity	NPD3022	Approved
0.7835	Intermediate Similarity	NPD111	Approved
0.7797	Intermediate Similarity	NPD4749	Approved
0.7778	Intermediate Similarity	NPD1444	Approved
0.7778	Intermediate Similarity	NPD1445	Approved
0.7679	Intermediate Similarity	NPD7635	Approved
0.7632	Intermediate Similarity	NPD6671	Approved
0.7603	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.76	Intermediate Similarity	NPD9094	Approved
0.7596	Intermediate Similarity	NPD1809	Phase 2
0.7568	Intermediate Similarity	NPD1792	Phase 2
0.7561	Intermediate Similarity	NPD4625	Phase 3
0.7561	Intermediate Similarity	NPD3027	Phase 3
0.7545	Intermediate Similarity	NPD2342	Discontinued
0.75	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7479	Intermediate Similarity	NPD1610	Phase 2
0.7453	Intermediate Similarity	NPD9273	Approved
0.7436	Intermediate Similarity	NPD1548	Phase 1
0.7339	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7339	Intermediate Similarity	NPD4908	Phase 1
0.7339	Intermediate Similarity	NPD9500	Approved
0.7317	Intermediate Similarity	NPD602	Approved
0.7317	Intermediate Similarity	NPD858	Approved
0.7317	Intermediate Similarity	NPD599	Approved
0.7317	Intermediate Similarity	NPD859	Approved
0.7304	Intermediate Similarity	NPD2228	Approved
0.7304	Intermediate Similarity	NPD2234	Approved
0.7304	Intermediate Similarity	NPD2229	Approved
0.7288	Intermediate Similarity	NPD3091	Approved
0.7281	Intermediate Similarity	NPD228	Approved
0.7258	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7257	Intermediate Similarity	NPD9380	Clinical (unspecified phase)
0.7241	Intermediate Similarity	NPD1793	Approved
0.7241	Intermediate Similarity	NPD1791	Approved
0.7234	Intermediate Similarity	NPD9087	Approved
0.7222	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7217	Intermediate Similarity	NPD9379	Approved
0.7217	Intermediate Similarity	NPD9377	Approved
0.7193	Intermediate Similarity	NPD9280	Clinical (unspecified phase)
0.719	Intermediate Similarity	NPD422	Phase 1
0.719	Intermediate Similarity	NPD5350	Clinical (unspecified phase)
0.719	Intermediate Similarity	NPD5351	Clinical (unspecified phase)
0.719	Intermediate Similarity	NPD3092	Approved
0.7167	Intermediate Similarity	NPD3019	Approved
0.7167	Intermediate Similarity	NPD2932	Approved
0.7167	Intermediate Similarity	NPD4059	Approved
0.7156	Intermediate Similarity	NPD3028	Approved
0.7132	Intermediate Similarity	NPD2568	Approved
0.713	Intermediate Similarity	NPD6124	Clinical (unspecified phase)
0.7117	Intermediate Similarity	NPD9610	Approved
0.7117	Intermediate Similarity	NPD9608	Approved
0.7113	Intermediate Similarity	NPD9088	Approved
0.7109	Intermediate Similarity	NPD1613	Approved
0.7109	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7109	Intermediate Similarity	NPD943	Approved
0.7099	Intermediate Similarity	NPD6100	Approved
0.7099	Intermediate Similarity	NPD6099	Approved
0.7097	Intermediate Similarity	NPD3094	Phase 2
0.7097	Intermediate Similarity	NPD4339	Clinical (unspecified phase)
0.7094	Intermediate Similarity	NPD9618	Approved
0.7094	Intermediate Similarity	NPD1476	Clinical (unspecified phase)
0.7094	Intermediate Similarity	NPD9614	Approved
0.7083	Intermediate Similarity	NPD4093	Discontinued
0.7049	Intermediate Similarity	NPD1201	Approved
0.7025	Intermediate Similarity	NPD9384	Approved
0.7025	Intermediate Similarity	NPD9381	Approved
0.7025	Intermediate Similarity	NPD5238	Clinical (unspecified phase)
0.7025	Intermediate Similarity	NPD2286	Discontinued
0.7018	Intermediate Similarity	NPD2684	Approved
0.7016	Intermediate Similarity	NPD6696	Suspended
0.701	Intermediate Similarity	NPD9294	Approved
0.7009	Intermediate Similarity	NPD7159	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD2226	Clinical (unspecified phase)
0.6992	Remote Similarity	NPD9269	Phase 2
0.6991	Remote Similarity	NPD968	Approved
0.6984	Remote Similarity	NPD2861	Phase 2
0.6942	Remote Similarity	NPD9268	Approved
0.6935	Remote Similarity	NPD2983	Phase 2
0.6935	Remote Similarity	NPD3600	Clinical (unspecified phase)
0.6935	Remote Similarity	NPD2982	Phase 2
0.693	Remote Similarity	NPD9265	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD7843	Approved
0.6917	Remote Similarity	NPD9613	Approved
0.6917	Remote Similarity	NPD16	Approved
0.6917	Remote Similarity	NPD856	Approved
0.6917	Remote Similarity	NPD9616	Approved
0.6917	Remote Similarity	NPD9615	Approved
0.6899	Remote Similarity	NPD6407	Approved
0.6899	Remote Similarity	NPD6405	Approved
0.6891	Remote Similarity	NPD7157	Approved
0.6889	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6885	Remote Similarity	NPD1751	Approved
0.6885	Remote Similarity	NPD3095	Discontinued
0.6885	Remote Similarity	NPD4626	Approved
0.688	Remote Similarity	NPD5310	Approved
0.688	Remote Similarity	NPD5311	Approved
0.687	Remote Similarity	NPD74	Approved
0.687	Remote Similarity	NPD9266	Approved
0.6864	Remote Similarity	NPD5283	Phase 1
0.686	Remote Similarity	NPD316	Approved
0.686	Remote Similarity	NPD1759	Phase 1
0.6855	Remote Similarity	NPD2233	Approved
0.6855	Remote Similarity	NPD2981	Phase 2
0.6855	Remote Similarity	NPD2232	Approved
0.6855	Remote Similarity	NPD2230	Approved
0.685	Remote Similarity	NPD5736	Approved
0.685	Remote Similarity	NPD3018	Phase 2
0.6846	Remote Similarity	NPD2238	Phase 2
0.6833	Remote Similarity	NPD7325	Clinical (unspecified phase)
0.6833	Remote Similarity	NPD405	Clinical (unspecified phase)
0.6825	Remote Similarity	NPD1470	Approved
0.6825	Remote Similarity	NPD1129	Approved
0.6825	Remote Similarity	NPD1133	Approved
0.6825	Remote Similarity	NPD1131	Approved
0.6825	Remote Similarity	NPD1135	Approved
0.6825	Remote Similarity	NPD1134	Approved
0.6822	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.68	Remote Similarity	NPD9622	Approved
0.68	Remote Similarity	NPD4659	Approved
0.68	Remote Similarity	NPD1755	Approved
0.6783	Remote Similarity	NPD9267	Approved
0.6783	Remote Similarity	NPD290	Approved
0.6783	Remote Similarity	NPD9263	Approved
0.6783	Remote Similarity	NPD9264	Approved
0.6777	Remote Similarity	NPD1758	Phase 1
0.6777	Remote Similarity	NPD317	Approved
0.6777	Remote Similarity	NPD318	Approved
0.6772	Remote Similarity	NPD6584	Phase 3
0.6767	Remote Similarity	NPD1509	Clinical (unspecified phase)
0.6767	Remote Similarity	NPD651	Clinical (unspecified phase)
0.675	Remote Similarity	NPD255	Approved
0.675	Remote Similarity	NPD256	Approved
0.6748	Remote Similarity	NPD4589	Approved
0.6721	Remote Similarity	NPD7330	Discontinued
0.6721	Remote Similarity	NPD5304	Approved
0.6721	Remote Similarity	NPD5303	Approved
0.672	Remote Similarity	NPD1608	Approved
0.672	Remote Similarity	NPD2235	Phase 2
0.672	Remote Similarity	NPD2231	Phase 2
0.672	Remote Similarity	NPD2562	Approved
0.672	Remote Similarity	NPD2561	Approved
0.6718	Remote Similarity	NPD1240	Approved
0.6694	Remote Similarity	NPD1981	Approved
0.6694	Remote Similarity	NPD9493	Approved
0.6694	Remote Similarity	NPD1983	Approved
0.6694	Remote Similarity	NPD3496	Discontinued
0.6694	Remote Similarity	NPD1980	Approved
0.6693	Remote Similarity	NPD4104	Clinical (unspecified phase)
0.6693	Remote Similarity	NPD4103	Phase 2
0.6693	Remote Similarity	NPD3055	Approved
0.6693	Remote Similarity	NPD3053	Approved
0.6667	Remote Similarity	NPD475	Phase 2
0.6667	Remote Similarity	NPD230	Phase 1
0.6667	Remote Similarity	NPD497	Approved
0.6667	Remote Similarity	NPD5451	Approved
0.6642	Remote Similarity	NPD1510	Phase 2
0.6642	Remote Similarity	NPD3892	Phase 2
0.6641	Remote Similarity	NPD2195	Approved
0.6641	Remote Similarity	NPD2194	Approved
0.6641	Remote Similarity	NPD9619	Approved
0.6641	Remote Similarity	NPD9621	Approved
0.6641	Remote Similarity	NPD6663	Approved
0.6641	Remote Similarity	NPD9620	Approved
0.664	Remote Similarity	NPD1091	Approved
0.6639	Remote Similarity	NPD821	Approved
0.6637	Remote Similarity	NPD4818	Approved
0.6637	Remote Similarity	NPD4817	Approved
0.6619	Remote Similarity	NPD7390	Discontinued
0.6617	Remote Similarity	NPD5314	Approved
0.6617	Remote Similarity	NPD1607	Approved
0.6613	Remote Similarity	NPD1778	Approved
0.6613	Remote Similarity	NPD2667	Approved
0.6613	Remote Similarity	NPD2668	Approved
0.6612	Remote Similarity	NPD709	Approved
0.6593	Remote Similarity	NPD5405	Approved
0.6593	Remote Similarity	NPD5406	Approved
0.6593	Remote Similarity	NPD5408	Approved
0.6593	Remote Similarity	NPD5404	Approved
0.6591	Remote Similarity	NPD3062	Approved
0.6591	Remote Similarity	NPD3059	Approved
0.6591	Remote Similarity	NPD3061	Approved
0.6591	Remote Similarity	NPD6346	Approved
0.6591	Remote Similarity	NPD1555	Discontinued

Structure

NPC72947 OpenBabel07101719252D 25 25 0 0 0 0 0 0 0 0999 V2000 -2.5981 11.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 5.5000 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 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 -0.8660 2.5000 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 0.0000 1.0000 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 -1.7321 0.0000 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 -2.5981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 21 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 21 1 0 0 0 0 19 23 2 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	11573713
ChEMBL	CHEMBL496449
ZINC

Physicochemical Properties

Molecular Weight:	342.26
ALogP:	-0.1139
MLogP:	3.77
XLogP:	9.088
# Rotatable Bonds:	16
Polar Surface Area:	40.46
# H-Bond Aceptor:	0
# H-Bond Donor:	2
# Rings:	1
# Heavy Atoms:	25

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