NPASS Natural Product

Natural Product: NPC259009

Natural Product ID:	NPC259009
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C20H30O4
Standard InCHIKey:	NLKCAXRWGIRDDQ-WTPAFRAOSA-N
Standard InCHI:	InChI=1S/C20H30O4/c1-12-13-4-5-14-19(11-22)7-3-6-18(2,10-21)15(19)8-16(23)20(14,9-13)17(12)24/h13-16,21-23H,1,3-11H2,2H3/t13-,14+,15-,16-,18-,19-,20-/m1/s1
Canonical SMILES:	OC[C@@]12CCC[C@]([C@H]1C[C@H]([C@]13[C@H]2CC[C@H](C1)C(=C)C3=O)O)(C)CO
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
NPO15942	Isodon wikstroemioides	Species	Lamiaceae	Eukaryota				PMID[24697496]

Biological Activity

Activity Type	# Activity
IC50	6

Activity Type	# Activity
Cell Line	6

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	7300	nM	21377877
NPT116	Cell Line	HL-60	Homo sapiens	IC50	>	10000	nM	25136754
NPT660	Cell Line	SW480	Homo sapiens	IC50	=	4000	nM	23399722
NPT113	Cell Line	RAW264.7	Mus musculus	IC50	=	2800	nM	7005449
NPT659	Cell Line	SMMC-7721	Homo sapiens	IC50	=	7100	nM	20655237
NPT81	Cell Line	A549	Homo sapiens	IC50	>	10000	nM	19555125

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 NPC259009 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	117
0.1-0.2	992
0.2-0.3	3500
0.3-0.4	8116
0.4-0.5	8160
0.5-0.6	4101
0.6-0.7	4017
0.7-0.8	1588
0.8-0.85	179
0.85-0.9	71
0.9-0.95	38
0.95-1	10

Similarity Score	Similarity Level	Natural Product ID
0.9753	High Similarity	NPC471034
0.9753	High Similarity	NPC190704
0.9643	High Similarity	NPC80401
0.9529	High Similarity	NPC198242
0.9529	High Similarity	NPC299185
0.9529	High Similarity	NPC476168
0.9529	High Similarity	NPC211403
0.9518	High Similarity	NPC153604
0.9506	High Similarity	NPC291320
0.9506	High Similarity	NPC471036
0.9419	High Similarity	NPC144739
0.9419	High Similarity	NPC181594
0.9412	High Similarity	NPC261994
0.9412	High Similarity	NPC149761
0.9412	High Similarity	NPC470378
0.931	High Similarity	NPC153775
0.931	High Similarity	NPC302008
0.931	High Similarity	NPC111524
0.931	High Similarity	NPC470385
0.931	High Similarity	NPC101233
0.931	High Similarity	NPC191094
0.931	High Similarity	NPC470386
0.931	High Similarity	NPC104371
0.931	High Similarity	NPC29247
0.931	High Similarity	NPC261333
0.931	High Similarity	NPC289539
0.931	High Similarity	NPC91772
0.931	High Similarity	NPC129004
0.931	High Similarity	NPC215271
0.931	High Similarity	NPC292374
0.9205	High Similarity	NPC138245
0.9205	High Similarity	NPC84018
0.9205	High Similarity	NPC470232
0.9205	High Similarity	NPC231060
0.9186	High Similarity	NPC180849
0.9157	High Similarity	NPC146683
0.9101	High Similarity	NPC140242
0.9101	High Similarity	NPC135548
0.9101	High Similarity	NPC264979
0.9101	High Similarity	NPC329910
0.9101	High Similarity	NPC470387
0.9091	High Similarity	NPC47853
0.9091	High Similarity	NPC64006
0.9091	High Similarity	NPC475118
0.9059	High Similarity	NPC165895
0.9059	High Similarity	NPC174619
0.9048	High Similarity	NPC102292
0.9036	High Similarity	NPC118800
0.8989	High Similarity	NPC470229
0.8977	High Similarity	NPC59170
0.8977	High Similarity	NPC59350
0.8916	High Similarity	NPC110780
0.8901	High Similarity	NPC471038
0.8864	High Similarity	NPC278106
0.8864	High Similarity	NPC250753
0.8837	High Similarity	NPC57469
0.8824	High Similarity	NPC76518
0.8804	High Similarity	NPC127408
0.8804	High Similarity	NPC55503
0.8804	High Similarity	NPC470388
0.8804	High Similarity	NPC287676
0.8804	High Similarity	NPC291785
0.8804	High Similarity	NPC156324
0.8778	High Similarity	NPC98639
0.8778	High Similarity	NPC29112
0.8765	High Similarity	NPC106078
0.8764	High Similarity	NPC82138
0.875	High Similarity	NPC100313
0.871	High Similarity	NPC52899
0.871	High Similarity	NPC46848
0.871	High Similarity	NPC471790
0.871	High Similarity	NPC289148
0.871	High Similarity	NPC71706
0.871	High Similarity	NPC163963
0.8696	High Similarity	NPC16911
0.8696	High Similarity	NPC78427
0.8696	High Similarity	NPC474793
0.8681	High Similarity	NPC13949
0.8681	High Similarity	NPC29410
0.8681	High Similarity	NPC200054
0.8652	High Similarity	NPC470230
0.8636	High Similarity	NPC471043
0.8617	High Similarity	NPC275990
0.8617	High Similarity	NPC475803
0.8617	High Similarity	NPC309388
0.8617	High Similarity	NPC272472
0.8617	High Similarity	NPC246736
0.8617	High Similarity	NPC76866
0.8617	High Similarity	NPC304832
0.8617	High Similarity	NPC88203
0.8617	High Similarity	NPC214946
0.8617	High Similarity	NPC286519
0.8617	High Similarity	NPC148628
0.8588	High Similarity	NPC472743
0.8588	High Similarity	NPC475726
0.8587	High Similarity	NPC170978
0.8587	High Similarity	NPC10864
0.8571	High Similarity	NPC288906
0.8571	High Similarity	NPC210214
0.8571	High Similarity	NPC41070
0.8571	High Similarity	NPC263135
0.8556	High Similarity	NPC244356
0.8556	High Similarity	NPC294263
0.8556	High Similarity	NPC224060
0.8539	High Similarity	NPC46758
0.8526	High Similarity	NPC122811
0.8526	High Similarity	NPC209298
0.8526	High Similarity	NPC87927
0.8526	High Similarity	NPC139347
0.8526	High Similarity	NPC216114
0.8526	High Similarity	NPC277074
0.8523	High Similarity	NPC472739
0.8523	High Similarity	NPC471724
0.8523	High Similarity	NPC193360
0.8511	High Similarity	NPC236585
0.8511	High Similarity	NPC14634
0.8506	High Similarity	NPC98236
0.8506	High Similarity	NPC269396
0.8506	High Similarity	NPC34190
0.8495	Intermediate Similarity	NPC38471
0.8495	Intermediate Similarity	NPC20479
0.8495	Intermediate Similarity	NPC98837
0.8495	Intermediate Similarity	NPC38296
0.8495	Intermediate Similarity	NPC109059
0.8495	Intermediate Similarity	NPC162459
0.8495	Intermediate Similarity	NPC288
0.8495	Intermediate Similarity	NPC28864
0.8495	Intermediate Similarity	NPC89099
0.8488	Intermediate Similarity	NPC475745
0.8488	Intermediate Similarity	NPC474482
0.8478	Intermediate Similarity	NPC234564
0.8471	Intermediate Similarity	NPC46881
0.8462	Intermediate Similarity	NPC280804
0.8452	Intermediate Similarity	NPC164999
0.8438	Intermediate Similarity	NPC98603
0.8438	Intermediate Similarity	NPC84928
0.8438	Intermediate Similarity	NPC13149
0.8427	Intermediate Similarity	NPC57954
0.8427	Intermediate Similarity	NPC213832
0.8409	Intermediate Similarity	NPC472497
0.8409	Intermediate Similarity	NPC4643
0.8409	Intermediate Similarity	NPC472495
0.8404	Intermediate Similarity	NPC267921
0.8404	Intermediate Similarity	NPC293866
0.8391	Intermediate Similarity	NPC292553
0.837	Intermediate Similarity	NPC266431
0.8351	Intermediate Similarity	NPC200957
0.8351	Intermediate Similarity	NPC4115
0.8351	Intermediate Similarity	NPC138908
0.8351	Intermediate Similarity	NPC12823
0.8333	Intermediate Similarity	NPC169933
0.8333	Intermediate Similarity	NPC126993
0.8333	Intermediate Similarity	NPC312900
0.8333	Intermediate Similarity	NPC96217
0.8316	Intermediate Similarity	NPC252614
0.8316	Intermediate Similarity	NPC148279
0.8316	Intermediate Similarity	NPC60947
0.8315	Intermediate Similarity	NPC56413
0.8315	Intermediate Similarity	NPC328539
0.8315	Intermediate Similarity	NPC146937
0.8315	Intermediate Similarity	NPC471900
0.8315	Intermediate Similarity	NPC474719
0.8298	Intermediate Similarity	NPC114274
0.8298	Intermediate Similarity	NPC26270
0.8295	Intermediate Similarity	NPC2783
0.8295	Intermediate Similarity	NPC472738
0.828	Intermediate Similarity	NPC104568
0.8276	Intermediate Similarity	NPC74595
0.8276	Intermediate Similarity	NPC474233
0.8276	Intermediate Similarity	NPC264665
0.8265	Intermediate Similarity	NPC201908
0.8265	Intermediate Similarity	NPC67745
0.8265	Intermediate Similarity	NPC471461
0.8265	Intermediate Similarity	NPC166993
0.8265	Intermediate Similarity	NPC176949
0.8265	Intermediate Similarity	NPC186054
0.8261	Intermediate Similarity	NPC471207
0.8261	Intermediate Similarity	NPC196485
0.8261	Intermediate Similarity	NPC245972
0.8261	Intermediate Similarity	NPC111015
0.8247	Intermediate Similarity	NPC474558
0.8247	Intermediate Similarity	NPC202793
0.8242	Intermediate Similarity	NPC272746
0.8242	Intermediate Similarity	NPC168027
0.8242	Intermediate Similarity	NPC185936
0.8222	Intermediate Similarity	NPC186688
0.8211	Intermediate Similarity	NPC180733
0.8211	Intermediate Similarity	NPC41971
0.8211	Intermediate Similarity	NPC37047
0.8211	Intermediate Similarity	NPC94906
0.8202	Intermediate Similarity	NPC269360
0.8202	Intermediate Similarity	NPC264005
0.8202	Intermediate Similarity	NPC298904
0.8202	Intermediate Similarity	NPC33768
0.8191	Intermediate Similarity	NPC108078
0.8191	Intermediate Similarity	NPC190080
0.8191	Intermediate Similarity	NPC190554
0.8191	Intermediate Similarity	NPC111187
0.8191	Intermediate Similarity	NPC253586
0.8182	Intermediate Similarity	NPC211224

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC259009 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	1728
0.2-0.3	3946
0.3-0.4	2257
0.4-0.5	621
0.5-0.6	177
0.6-0.7	167
0.7-0.8	117
0.8-0.85	10
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8242	Intermediate Similarity	NPD6079	Approved
0.8222	Intermediate Similarity	NPD5328	Approved
0.8182	Intermediate Similarity	NPD7520	Clinical (unspecified phase)
0.8161	Intermediate Similarity	NPD4788	Approved
0.809	Intermediate Similarity	NPD3618	Phase 1
0.8085	Intermediate Similarity	NPD5220	Clinical (unspecified phase)
0.8085	Intermediate Similarity	NPD5221	Approved
0.8085	Intermediate Similarity	NPD5222	Approved
0.8072	Intermediate Similarity	NPD3703	Phase 2
0.8	Intermediate Similarity	NPD5173	Approved
0.7895	Intermediate Similarity	NPD4697	Phase 3
0.7865	Intermediate Similarity	NPD4786	Approved
0.7843	Intermediate Similarity	NPD4634	Approved
0.7841	Intermediate Similarity	NPD3667	Approved
0.7835	Intermediate Similarity	NPD4696	Approved
0.7835	Intermediate Similarity	NPD5286	Approved
0.7835	Intermediate Similarity	NPD5285	Approved
0.7812	Intermediate Similarity	NPD4755	Approved
0.7791	Intermediate Similarity	NPD6118	Approved
0.7791	Intermediate Similarity	NPD6115	Approved
0.7791	Intermediate Similarity	NPD6697	Approved
0.7791	Intermediate Similarity	NPD6114	Approved
0.7766	Intermediate Similarity	NPD4202	Approved
0.7755	Intermediate Similarity	NPD5223	Approved
0.7711	Intermediate Similarity	NPD4808	Clinical (unspecified phase)
0.7711	Intermediate Similarity	NPD4809	Clinical (unspecified phase)
0.7692	Intermediate Similarity	NPD3574	Clinical (unspecified phase)
0.7683	Intermediate Similarity	NPD3699	Clinical (unspecified phase)
0.7683	Intermediate Similarity	NPD3700	Clinical (unspecified phase)
0.7677	Intermediate Similarity	NPD5211	Phase 2
0.7677	Intermediate Similarity	NPD5225	Approved
0.7677	Intermediate Similarity	NPD5226	Approved
0.7677	Intermediate Similarity	NPD4633	Approved
0.7677	Intermediate Similarity	NPD5224	Approved
0.7667	Intermediate Similarity	NPD3665	Phase 1
0.7667	Intermediate Similarity	NPD3133	Approved
0.7667	Intermediate Similarity	NPD3666	Approved
0.766	Intermediate Similarity	NPD7515	Phase 2
0.766	Intermediate Similarity	NPD8034	Phase 2
0.766	Intermediate Similarity	NPD8035	Phase 2
0.7653	Intermediate Similarity	NPD4700	Approved
0.76	Intermediate Similarity	NPD5175	Approved
0.76	Intermediate Similarity	NPD5174	Approved
0.7558	Intermediate Similarity	NPD6117	Approved
0.7525	Intermediate Similarity	NPD5141	Approved
0.7471	Intermediate Similarity	NPD6116	Phase 1
0.7447	Intermediate Similarity	NPD4753	Phase 2
0.7426	Intermediate Similarity	NPD4754	Approved
0.7416	Intermediate Similarity	NPD7525	Registered
0.7379	Intermediate Similarity	NPD5697	Approved
0.7374	Intermediate Similarity	NPD7638	Approved
0.7326	Intermediate Similarity	NPD6113	Clinical (unspecified phase)
0.732	Intermediate Similarity	NPD7748	Approved
0.7312	Intermediate Similarity	NPD5279	Phase 3
0.7308	Intermediate Similarity	NPD4729	Approved
0.7308	Intermediate Similarity	NPD6881	Approved
0.7308	Intermediate Similarity	NPD5128	Approved
0.7308	Intermediate Similarity	NPD6011	Approved
0.7308	Intermediate Similarity	NPD5168	Approved
0.7308	Intermediate Similarity	NPD4730	Approved
0.7308	Intermediate Similarity	NPD6899	Approved
0.73	Intermediate Similarity	NPD7640	Approved
0.73	Intermediate Similarity	NPD7639	Approved
0.729	Intermediate Similarity	NPD4632	Approved
0.7283	Intermediate Similarity	NPD3668	Phase 3
0.7282	Intermediate Similarity	NPD5739	Approved
0.7282	Intermediate Similarity	NPD6675	Approved
0.7282	Intermediate Similarity	NPD4768	Approved
0.7282	Intermediate Similarity	NPD6402	Approved
0.7282	Intermediate Similarity	NPD7128	Approved
0.7282	Intermediate Similarity	NPD4767	Approved
0.7262	Intermediate Similarity	NPD3698	Phase 2
0.7253	Intermediate Similarity	NPD4223	Phase 3
0.7253	Intermediate Similarity	NPD4221	Approved
0.7245	Intermediate Similarity	NPD4629	Approved
0.7245	Intermediate Similarity	NPD5210	Approved
0.7238	Intermediate Similarity	NPD6014	Approved
0.7238	Intermediate Similarity	NPD6013	Approved
0.7238	Intermediate Similarity	NPD6012	Approved
0.7216	Intermediate Similarity	NPD6399	Phase 3
0.7212	Intermediate Similarity	NPD5701	Approved
0.7207	Intermediate Similarity	NPD6054	Approved
0.7207	Intermediate Similarity	NPD6319	Approved
0.7195	Intermediate Similarity	NPD3171	Clinical (unspecified phase)
0.7176	Intermediate Similarity	NPD4245	Approved
0.7176	Intermediate Similarity	NPD4244	Approved
0.7176	Intermediate Similarity	NPD4789	Approved
0.717	Intermediate Similarity	NPD5249	Phase 3
0.717	Intermediate Similarity	NPD5251	Approved
0.717	Intermediate Similarity	NPD6883	Approved
0.717	Intermediate Similarity	NPD7102	Approved
0.717	Intermediate Similarity	NPD5250	Approved
0.717	Intermediate Similarity	NPD5169	Approved
0.717	Intermediate Similarity	NPD7290	Approved
0.717	Intermediate Similarity	NPD5247	Approved
0.717	Intermediate Similarity	NPD5248	Approved
0.717	Intermediate Similarity	NPD5134	Clinical (unspecified phase)
0.717	Intermediate Similarity	NPD5135	Approved
0.7143	Intermediate Similarity	NPD5360	Phase 3
0.7143	Intermediate Similarity	NPD7320	Approved
0.7143	Intermediate Similarity	NPD5361	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD6016	Approved
0.7143	Intermediate Similarity	NPD6015	Approved
0.7103	Intermediate Similarity	NPD5215	Approved
0.7103	Intermediate Similarity	NPD8130	Phase 1
0.7103	Intermediate Similarity	NPD5127	Approved
0.7103	Intermediate Similarity	NPD6869	Approved
0.7103	Intermediate Similarity	NPD6617	Approved
0.7103	Intermediate Similarity	NPD5216	Approved
0.7103	Intermediate Similarity	NPD5217	Approved
0.7103	Intermediate Similarity	NPD6649	Approved
0.7103	Intermediate Similarity	NPD6847	Approved
0.7103	Intermediate Similarity	NPD6650	Approved
0.71	Intermediate Similarity	NPD7902	Approved
0.7097	Intermediate Similarity	NPD4197	Approved
0.7091	Intermediate Similarity	NPD6009	Approved
0.708	Intermediate Similarity	NPD5988	Approved
0.708	Intermediate Similarity	NPD6370	Approved
0.7075	Intermediate Similarity	NPD6373	Approved
0.7075	Intermediate Similarity	NPD6372	Approved
0.7054	Intermediate Similarity	NPD6059	Approved
0.7037	Intermediate Similarity	NPD6882	Approved
0.7037	Intermediate Similarity	NPD8297	Approved
0.7033	Intermediate Similarity	NPD4695	Discontinued
0.7021	Intermediate Similarity	NPD5329	Approved
0.7	Intermediate Similarity	NPD3671	Phase 1
0.7	Intermediate Similarity	NPD3617	Approved
0.6957	Remote Similarity	NPD7492	Approved
0.6952	Remote Similarity	NPD6008	Approved
0.6947	Remote Similarity	NPD4693	Phase 3
0.6947	Remote Similarity	NPD4138	Approved
0.6947	Remote Similarity	NPD4689	Approved
0.6947	Remote Similarity	NPD4690	Approved
0.6947	Remote Similarity	NPD5690	Phase 2
0.6947	Remote Similarity	NPD5205	Approved
0.6947	Remote Similarity	NPD4688	Approved
0.6944	Remote Similarity	NPD6401	Clinical (unspecified phase)
0.6937	Remote Similarity	NPD7115	Discovery
0.6931	Remote Similarity	NPD6084	Phase 2
0.6931	Remote Similarity	NPD6083	Phase 2
0.6923	Remote Similarity	NPD7736	Approved
0.6909	Remote Similarity	NPD5167	Approved
0.6905	Remote Similarity	NPD4224	Phase 2
0.6897	Remote Similarity	NPD4758	Discontinued
0.6897	Remote Similarity	NPD6616	Approved
0.6854	Remote Similarity	NPD7339	Approved
0.6854	Remote Similarity	NPD6942	Approved
0.6847	Remote Similarity	NPD6868	Approved
0.6847	Remote Similarity	NPD6274	Approved
0.6842	Remote Similarity	NPD5983	Phase 2
0.6838	Remote Similarity	NPD7078	Approved
0.6827	Remote Similarity	NPD7632	Discontinued
0.6822	Remote Similarity	NPD5345	Clinical (unspecified phase)
0.6804	Remote Similarity	NPD6672	Approved
0.6804	Remote Similarity	NPD7513	Clinical (unspecified phase)
0.6804	Remote Similarity	NPD5737	Approved
0.68	Remote Similarity	NPD7901	Clinical (unspecified phase)
0.68	Remote Similarity	NPD7900	Approved
0.6786	Remote Similarity	NPD6317	Approved
0.6778	Remote Similarity	NPD3701	Clinical (unspecified phase)
0.6771	Remote Similarity	NPD6409	Approved
0.6771	Remote Similarity	NPD5330	Approved
0.6771	Remote Similarity	NPD7521	Approved
0.6771	Remote Similarity	NPD6684	Approved
0.6771	Remote Similarity	NPD7146	Approved
0.6771	Remote Similarity	NPD5280	Approved
0.6771	Remote Similarity	NPD4694	Approved
0.6771	Remote Similarity	NPD7334	Approved
0.6739	Remote Similarity	NPD7645	Phase 2
0.6739	Remote Similarity	NPD4195	Approved
0.6733	Remote Similarity	NPD5695	Phase 3
0.6729	Remote Similarity	NPD6412	Phase 2
0.6726	Remote Similarity	NPD6335	Approved
0.6726	Remote Similarity	NPD6313	Approved
0.6726	Remote Similarity	NPD6314	Approved
0.6724	Remote Similarity	NPD7604	Phase 2
0.6705	Remote Similarity	NPD6081	Approved
0.6701	Remote Similarity	NPD3573	Approved
0.6699	Remote Similarity	NPD5696	Approved
0.6699	Remote Similarity	NPD4225	Approved
0.6695	Remote Similarity	NPD8293	Discontinued
0.6667	Remote Similarity	NPD7100	Approved
0.6667	Remote Similarity	NPD4267	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD7101	Approved
0.6667	Remote Similarity	NPD8133	Approved
0.6667	Remote Similarity	NPD4522	Approved
0.6639	Remote Similarity	NPD6033	Approved
0.6633	Remote Similarity	NPD6903	Approved
0.663	Remote Similarity	NPD5364	Discontinued
0.661	Remote Similarity	NPD6336	Discontinued
0.66	Remote Similarity	NPD5281	Approved
0.66	Remote Similarity	NPD5284	Approved
0.66	Remote Similarity	NPD6411	Approved
0.6598	Remote Similarity	NPD4623	Approved
0.6598	Remote Similarity	NPD4519	Discontinued
0.6596	Remote Similarity	NPD4139	Approved
0.6596	Remote Similarity	NPD4692	Approved
0.6591	Remote Similarity	NPD4691	Approved
0.6591	Remote Similarity	NPD4747	Approved
0.6583	Remote Similarity	NPD7319	Approved

Structure

NPC259009 OpenBabel07101718242D 24 27 0 0 1 0 0 0 0 0999 V2000 2.2601 -1.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3997 1.9105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4942 -0.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2172 -1.6034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7148 -1.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5050 0.6827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8653 -0.3880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6397 1.0707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3998 1.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2321 -1.0185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.5388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6182 -0.3693 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2579 0.7014 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0108 0.7200 0.0000 C 0 0 2 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 -1.8868 1.0520 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2471 -0.0187 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9127 2.7839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0906 -1.5314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8477 1.2329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 0.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 5 14 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 13 1 0 0 0 0 10 18 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 13 4 1 6 0 0 0 14 19 1 1 0 0 0 14 20 1 0 0 0 0 15 18 1 1 0 0 0 15 19 1 0 0 0 0 16 20 1 1 0 0 0 16 23 1 0 0 0 0 17 20 1 0 0 0 0 17 24 2 0 0 0 0 18 2 1 1 0 0 0 19 11 1 1 0 0 0 20 9 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	90670219
ChEMBL	CHEMBL3233978
ZINC

Physicochemical Properties

Molecular Weight:	334.21
ALogP:	-1.2705
MLogP:	3.22
XLogP:	1.337
# Rotatable Bonds:	6
Polar Surface Area:	77.76
# H-Bond Aceptor:	4
# H-Bond Donor:	3
# Rings:	4
# Heavy Atoms:	24

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