NPASS Natural Product

Natural Product: NPC139347

Natural Product ID:	NPC139347
Common Name:	Rabdocoetsin D
IUPAC Name:
Synonyms:	Rabdocoetsin D
Molecular Formula:	C22H30O6
Standard InCHIKey:	XOKJELIQVHCONO-FDHBPYDESA-N
Standard InCHI:	InChI=1S/C22H30O6/c1-11-13-7-14(28-12(2)23)17-20-10-27-22(26,21(17,8-13)18(11)25)9-15(20)19(3,4)6-5-16(20)24/h13-17,24,26H,1,5-10H2,2-4H3/t13-,14+,15-,16+,17+,20+,21+,22+/m1/s1
Canonical SMILES:	CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@]14CO[C@]3(C[C@@H]4C(CC[C@@H]1O)(C)C)O)C(=O)C2=C
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
NPO17676	Isodon coetsa	Species	Lamiaceae	Eukaryota				TCMID*
NPO8427	Isodon enanderianus	Species	Lamiaceae	Eukaryota				TCMID*

Biological Activity

Activity Type	# Activity
ED50	6

Activity Type	# Activity
Cell Line	4
Others	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1034	Cell Line	Lu1	Homo sapiens	ED50	=	0.9	ug/ml	7528785
NPT91	Cell Line	KB	Homo sapiens	ED50	=	0.5	ug/ml	7528785
NPT2	Others	Unspecified		ED50	=	12.1	ug/ml	7528785
NPT2	Others	Unspecified		ED50	=	9.5	ug/ml	7528785
NPT858	Cell Line	LNCaP	Homo sapiens	ED50	=	0.8	ug/ml	7528785
NPT133	Cell Line	ZR-75-1	Homo sapiens	ED50	=	0.8	ug/ml	7528785

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 NPC139347 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	157
0.1-0.2	1081
0.2-0.3	3351
0.3-0.4	5951
0.4-0.5	9305
0.5-0.6	4229
0.6-0.7	4079
0.7-0.8	2386
0.8-0.85	161
0.85-0.9	92
0.9-0.95	95
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
0.9596	High Similarity	NPC63841
0.9583	High Similarity	NPC14634
0.9495	High Similarity	NPC186054
0.949	High Similarity	NPC202793
0.9485	High Similarity	NPC475803
0.9485	High Similarity	NPC309388
0.9406	High Similarity	NPC471093
0.94	High Similarity	NPC469984
0.94	High Similarity	NPC232133
0.94	High Similarity	NPC473410
0.94	High Similarity	NPC471094
0.9381	High Similarity	NPC46848
0.9375	High Similarity	NPC471038
0.9375	High Similarity	NPC474793
0.9314	High Similarity	NPC29505
0.9314	High Similarity	NPC329953
0.9307	High Similarity	NPC469983
0.93	High Similarity	NPC88833
0.93	High Similarity	NPC471474
0.93	High Similarity	NPC96333
0.9286	High Similarity	NPC275990
0.9263	High Similarity	NPC470232
0.9216	High Similarity	NPC320383
0.9216	High Similarity	NPC137104
0.9216	High Similarity	NPC474786
0.9216	High Similarity	NPC85391
0.9208	High Similarity	NPC55973
0.9208	High Similarity	NPC469733
0.9208	High Similarity	NPC469729
0.92	High Similarity	NPC56656
0.92	High Similarity	NPC130511
0.92	High Similarity	NPC12823
0.92	High Similarity	NPC4115
0.92	High Similarity	NPC307660
0.9192	High Similarity	NPC87927
0.9192	High Similarity	NPC96217
0.9184	High Similarity	NPC236585
0.9184	High Similarity	NPC163963
0.9184	High Similarity	NPC289148
0.9184	High Similarity	NPC52899
0.9184	High Similarity	NPC471790
0.9184	High Similarity	NPC148279
0.9175	High Similarity	NPC20479
0.9175	High Similarity	NPC89099
0.9175	High Similarity	NPC38296
0.9175	High Similarity	NPC162459
0.9175	High Similarity	NPC38471
0.9175	High Similarity	NPC28864
0.9175	High Similarity	NPC98837
0.9167	High Similarity	NPC329910
0.9167	High Similarity	NPC29410
0.9167	High Similarity	NPC200054
0.9158	High Similarity	NPC470385
0.9158	High Similarity	NPC470386
0.9158	High Similarity	NPC475118
0.9135	High Similarity	NPC471252
0.9126	High Similarity	NPC213320
0.9118	High Similarity	NPC131903
0.9118	High Similarity	NPC102741
0.9118	High Similarity	NPC274827
0.9109	High Similarity	NPC61071
0.9109	High Similarity	NPC471461
0.9109	High Similarity	NPC469746
0.9109	High Similarity	NPC67745
0.91	High Similarity	NPC101842
0.91	High Similarity	NPC13149
0.91	High Similarity	NPC474558
0.9091	High Similarity	NPC88203
0.9091	High Similarity	NPC304832
0.9091	High Similarity	NPC286519
0.9091	High Similarity	NPC214946
0.9091	High Similarity	NPC76866
0.9091	High Similarity	NPC148628
0.9091	High Similarity	NPC246736
0.9082	High Similarity	NPC267921
0.9082	High Similarity	NPC293866
0.9082	High Similarity	NPC287676
0.9082	High Similarity	NPC470388
0.9072	High Similarity	NPC10864
0.9062	High Similarity	NPC470229
0.9062	High Similarity	NPC98639
0.9038	High Similarity	NPC473397
0.9038	High Similarity	NPC473352
0.9038	High Similarity	NPC474927
0.9029	High Similarity	NPC473324
0.9029	High Similarity	NPC98069
0.9029	High Similarity	NPC49730
0.902	High Similarity	NPC89860
0.902	High Similarity	NPC189663
0.901	High Similarity	NPC138908
0.901	High Similarity	NPC103172
0.901	High Similarity	NPC200957
0.901	High Similarity	NPC164600
0.9	High Similarity	NPC209298
0.9	High Similarity	NPC216114
0.9	High Similarity	NPC122811
0.9	High Similarity	NPC277074
0.898	High Similarity	NPC16911
0.898	High Similarity	NPC26270
0.898	High Similarity	NPC78427
0.8969	High Similarity	NPC13949
0.8969	High Similarity	NPC470387
0.8958	High Similarity	NPC47853
0.8952	High Similarity	NPC132668
0.8947	High Similarity	NPC211403
0.8947	High Similarity	NPC198242
0.8947	High Similarity	NPC250753
0.8942	High Similarity	NPC122339
0.8932	High Similarity	NPC469744
0.8932	High Similarity	NPC118721
0.8932	High Similarity	NPC252679
0.8922	High Similarity	NPC176949
0.8922	High Similarity	NPC166993
0.8922	High Similarity	NPC201908
0.8911	High Similarity	NPC98603
0.8911	High Similarity	NPC84928
0.8879	High Similarity	NPC473304
0.8868	High Similarity	NPC243354
0.8857	High Similarity	NPC473303
0.8857	High Similarity	NPC471245
0.8854	High Similarity	NPC294263
0.8846	High Similarity	NPC471476
0.8835	High Similarity	NPC218123
0.8835	High Similarity	NPC112895
0.8835	High Similarity	NPC231278
0.8835	High Similarity	NPC273155
0.88	High Similarity	NPC252614
0.8785	High Similarity	NPC229752
0.8785	High Similarity	NPC88945
0.8774	High Similarity	NPC471248
0.8774	High Similarity	NPC194273
0.8762	High Similarity	NPC471243
0.8762	High Similarity	NPC63244
0.875	High Similarity	NPC470230
0.8725	High Similarity	NPC301787
0.8704	High Similarity	NPC78836
0.8687	High Similarity	NPC96839
0.8679	High Similarity	NPC471244
0.8679	High Similarity	NPC145625
0.8679	High Similarity	NPC476964
0.8673	High Similarity	NPC138245
0.8673	High Similarity	NPC210214
0.8673	High Similarity	NPC231060
0.8673	High Similarity	NPC84018
0.866	High Similarity	NPC144739
0.866	High Similarity	NPC181594
0.8646	High Similarity	NPC80401
0.8641	High Similarity	NPC37600
0.8641	High Similarity	NPC295366
0.8641	High Similarity	NPC222833
0.8641	High Similarity	NPC285927
0.8627	High Similarity	NPC159442
0.8614	High Similarity	NPC121218
0.8614	High Similarity	NPC253886
0.8614	High Similarity	NPC39683
0.86	High Similarity	NPC109059
0.86	High Similarity	NPC288
0.8598	High Similarity	NPC320118
0.8598	High Similarity	NPC94141
0.8598	High Similarity	NPC73986
0.8585	High Similarity	NPC56025
0.8571	High Similarity	NPC111524
0.8571	High Similarity	NPC261333
0.8571	High Similarity	NPC101233
0.8571	High Similarity	NPC215271
0.8571	High Similarity	NPC91772
0.8571	High Similarity	NPC153775
0.8571	High Similarity	NPC29247
0.8571	High Similarity	NPC104371
0.8571	High Similarity	NPC292374
0.8571	High Similarity	NPC129004
0.8571	High Similarity	NPC302008
0.8571	High Similarity	NPC191094
0.8571	High Similarity	NPC289539
0.8558	High Similarity	NPC471246
0.8557	High Similarity	NPC299185
0.8557	High Similarity	NPC476934
0.8557	High Similarity	NPC476168
0.8544	High Similarity	NPC244247
0.8544	High Similarity	NPC96268
0.8542	High Similarity	NPC471043
0.8529	High Similarity	NPC170615
0.8526	High Similarity	NPC153604
0.8526	High Similarity	NPC259009
0.8519	High Similarity	NPC17165
0.8515	High Similarity	NPC94906
0.8505	High Similarity	NPC157929
0.8505	High Similarity	NPC40608
0.85	High Similarity	NPC253586
0.8491	Intermediate Similarity	NPC98633
0.8491	Intermediate Similarity	NPC124053
0.8491	Intermediate Similarity	NPC255655
0.8491	Intermediate Similarity	NPC130302
0.8476	Intermediate Similarity	NPC211224
0.8469	Intermediate Similarity	NPC59170
0.8469	Intermediate Similarity	NPC244356
0.8469	Intermediate Similarity	NPC224060
0.8454	Intermediate Similarity	NPC261994
0.8454	Intermediate Similarity	NPC470378
0.8454	Intermediate Similarity	NPC180849

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC139347 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	159
0.1-0.2	1789
0.2-0.3	3786
0.3-0.4	2198
0.4-0.5	697
0.5-0.6	261
0.6-0.7	169
0.7-0.8	100
0.8-0.85	2
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8	Intermediate Similarity	NPD8034	Phase 2
0.8	Intermediate Similarity	NPD8035	Phase 2
0.7815	Intermediate Similarity	NPD7736	Approved
0.7778	Intermediate Similarity	NPD8328	Phase 3
0.7755	Intermediate Similarity	NPD7520	Clinical (unspecified phase)
0.7712	Intermediate Similarity	NPD7492	Approved
0.7706	Intermediate Similarity	NPD5697	Approved
0.7679	Intermediate Similarity	NPD6882	Approved
0.7672	Intermediate Similarity	NPD6054	Approved
0.7672	Intermediate Similarity	NPD6319	Approved
0.7647	Intermediate Similarity	NPD6616	Approved
0.7636	Intermediate Similarity	NPD6881	Approved
0.7636	Intermediate Similarity	NPD5345	Clinical (unspecified phase)
0.7636	Intermediate Similarity	NPD6899	Approved
0.7615	Intermediate Similarity	NPD6675	Approved
0.7615	Intermediate Similarity	NPD6402	Approved
0.7615	Intermediate Similarity	NPD7128	Approved
0.7615	Intermediate Similarity	NPD5739	Approved
0.7611	Intermediate Similarity	NPD8133	Approved
0.7607	Intermediate Similarity	NPD6015	Approved
0.7607	Intermediate Similarity	NPD6016	Approved
0.7603	Intermediate Similarity	NPD7319	Approved
0.7589	Intermediate Similarity	NPD6650	Approved
0.7589	Intermediate Similarity	NPD6649	Approved
0.7583	Intermediate Similarity	NPD7078	Approved
0.7568	Intermediate Similarity	NPD6372	Approved
0.7568	Intermediate Similarity	NPD6373	Approved
0.7568	Intermediate Similarity	NPD6013	Approved
0.7568	Intermediate Similarity	NPD6012	Approved
0.7568	Intermediate Similarity	NPD6014	Approved
0.7565	Intermediate Similarity	NPD8295	Clinical (unspecified phase)
0.7565	Intermediate Similarity	NPD6009	Approved
0.7545	Intermediate Similarity	NPD5701	Approved
0.7542	Intermediate Similarity	NPD5988	Approved
0.7542	Intermediate Similarity	NPD6370	Approved
0.7521	Intermediate Similarity	NPD6059	Approved
0.75	Intermediate Similarity	NPD7290	Approved
0.75	Intermediate Similarity	NPD6883	Approved
0.75	Intermediate Similarity	NPD7507	Approved
0.75	Intermediate Similarity	NPD7102	Approved
0.7477	Intermediate Similarity	NPD6011	Approved
0.7477	Intermediate Similarity	NPD7320	Approved
0.7456	Intermediate Similarity	NPD4632	Approved
0.7455	Intermediate Similarity	NPD6008	Approved
0.7453	Intermediate Similarity	NPD7902	Approved
0.7438	Intermediate Similarity	NPD8293	Discontinued
0.7434	Intermediate Similarity	NPD6617	Approved
0.7434	Intermediate Similarity	NPD6869	Approved
0.7434	Intermediate Similarity	NPD6847	Approved
0.7434	Intermediate Similarity	NPD8130	Phase 1
0.7411	Intermediate Similarity	NPD8132	Clinical (unspecified phase)
0.7404	Intermediate Similarity	NPD6399	Phase 3
0.7387	Intermediate Similarity	NPD6412	Phase 2
0.7383	Intermediate Similarity	NPD7638	Approved
0.7368	Intermediate Similarity	NPD8297	Approved
0.7345	Intermediate Similarity	NPD4634	Approved
0.7333	Intermediate Similarity	NPD7748	Approved
0.7315	Intermediate Similarity	NPD5285	Approved
0.7315	Intermediate Similarity	NPD5286	Approved
0.7315	Intermediate Similarity	NPD4696	Approved
0.7315	Intermediate Similarity	NPD7640	Approved
0.7315	Intermediate Similarity	NPD7639	Approved
0.7308	Intermediate Similarity	NPD7515	Phase 2
0.7308	Intermediate Similarity	NPD6079	Approved
0.729	Intermediate Similarity	NPD4755	Approved
0.7282	Intermediate Similarity	NPD5328	Approved
0.7265	Intermediate Similarity	NPD7115	Discovery
0.7216	Intermediate Similarity	NPD6115	Approved
0.7216	Intermediate Similarity	NPD6114	Approved
0.7216	Intermediate Similarity	NPD6697	Approved
0.7216	Intermediate Similarity	NPD6118	Approved
0.7196	Intermediate Similarity	NPD5220	Clinical (unspecified phase)
0.7196	Intermediate Similarity	NPD5221	Approved
0.7196	Intermediate Similarity	NPD5222	Approved
0.7196	Intermediate Similarity	NPD4697	Phase 3
0.7182	Intermediate Similarity	NPD5226	Approved
0.7182	Intermediate Similarity	NPD4633	Approved
0.7182	Intermediate Similarity	NPD5211	Phase 2
0.7182	Intermediate Similarity	NPD5225	Approved
0.7182	Intermediate Similarity	NPD5224	Approved
0.7179	Intermediate Similarity	NPD6274	Approved
0.717	Intermediate Similarity	NPD7901	Clinical (unspecified phase)
0.717	Intermediate Similarity	NPD7900	Approved
0.7168	Intermediate Similarity	NPD6686	Approved
0.7167	Intermediate Similarity	NPD5983	Phase 2
0.7157	Intermediate Similarity	NPD3618	Phase 1
0.7156	Intermediate Similarity	NPD4700	Approved
0.713	Intermediate Similarity	NPD6401	Clinical (unspecified phase)
0.713	Intermediate Similarity	NPD5173	Approved
0.7117	Intermediate Similarity	NPD5174	Approved
0.7117	Intermediate Similarity	NPD5175	Approved
0.7113	Intermediate Similarity	NPD6116	Phase 1
0.7091	Intermediate Similarity	NPD5223	Approved
0.7087	Intermediate Similarity	NPD3573	Approved
0.7083	Intermediate Similarity	NPD3703	Phase 2
0.7054	Intermediate Similarity	NPD5141	Approved
0.7054	Intermediate Similarity	NPD8170	Clinical (unspecified phase)
0.7049	Intermediate Similarity	NPD7604	Phase 2
0.703	Intermediate Similarity	NPD4788	Approved
0.701	Intermediate Similarity	NPD6117	Approved
0.7	Intermediate Similarity	NPD7100	Approved
0.7	Intermediate Similarity	NPD7101	Approved
0.6981	Remote Similarity	NPD6411	Approved
0.6975	Remote Similarity	NPD6317	Approved
0.6972	Remote Similarity	NPD6084	Phase 2
0.6972	Remote Similarity	NPD6083	Phase 2
0.696	Remote Similarity	NPD6033	Approved
0.6935	Remote Similarity	NPD6336	Discontinued
0.6917	Remote Similarity	NPD6335	Approved
0.6917	Remote Similarity	NPD7328	Approved
0.6917	Remote Similarity	NPD7327	Approved
0.6917	Remote Similarity	NPD6313	Approved
0.6917	Remote Similarity	NPD6314	Approved
0.6916	Remote Similarity	NPD4202	Approved
0.6909	Remote Similarity	NPD5696	Approved
0.6909	Remote Similarity	NPD4225	Approved
0.6891	Remote Similarity	NPD6868	Approved
0.6885	Remote Similarity	NPD6921	Approved
0.6885	Remote Similarity	NPD6291	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD7632	Discontinued
0.687	Remote Similarity	NPD5128	Approved
0.687	Remote Similarity	NPD4730	Approved
0.687	Remote Similarity	NPD4729	Approved
0.686	Remote Similarity	NPD7516	Approved
0.6857	Remote Similarity	NPD7513	Clinical (unspecified phase)
0.6842	Remote Similarity	NPD4768	Approved
0.6842	Remote Similarity	NPD4767	Approved
0.6827	Remote Similarity	NPD3574	Clinical (unspecified phase)
0.6814	Remote Similarity	NPD4754	Approved
0.681	Remote Similarity	NPD4061	Clinical (unspecified phase)
0.6804	Remote Similarity	NPD6113	Clinical (unspecified phase)
0.6803	Remote Similarity	NPD8377	Approved
0.6803	Remote Similarity	NPD8294	Approved
0.6796	Remote Similarity	NPD4786	Approved
0.6792	Remote Similarity	NPD5764	Clinical (unspecified phase)
0.6792	Remote Similarity	NPD6101	Approved
0.6789	Remote Similarity	NPD5695	Phase 3
0.6765	Remote Similarity	NPD3667	Approved
0.6752	Remote Similarity	NPD5249	Phase 3
0.6752	Remote Similarity	NPD5247	Approved
0.6752	Remote Similarity	NPD5955	Clinical (unspecified phase)
0.6752	Remote Similarity	NPD5250	Approved
0.6752	Remote Similarity	NPD5251	Approved
0.6752	Remote Similarity	NPD5248	Approved
0.6748	Remote Similarity	NPD8380	Approved
0.6748	Remote Similarity	NPD8335	Approved
0.6748	Remote Similarity	NPD8379	Approved
0.6748	Remote Similarity	NPD8296	Approved
0.6748	Remote Similarity	NPD8033	Approved
0.6748	Remote Similarity	NPD6909	Approved
0.6748	Remote Similarity	NPD6908	Approved
0.6748	Remote Similarity	NPD8378	Approved
0.6698	Remote Similarity	NPD5737	Approved
0.6698	Remote Similarity	NPD6672	Approved
0.6695	Remote Similarity	NPD5217	Approved
0.6695	Remote Similarity	NPD5215	Approved
0.6695	Remote Similarity	NPD5216	Approved
0.6667	Remote Similarity	NPD7521	Approved
0.6667	Remote Similarity	NPD7146	Approved
0.6667	Remote Similarity	NPD5330	Approved
0.6667	Remote Similarity	NPD7334	Approved
0.6667	Remote Similarity	NPD6684	Approved
0.6667	Remote Similarity	NPD6409	Approved
0.6636	Remote Similarity	NPD4753	Phase 2
0.6636	Remote Similarity	NPD6356	Clinical (unspecified phase)
0.6636	Remote Similarity	NPD1698	Clinical (unspecified phase)
0.6636	Remote Similarity	NPD4629	Approved
0.6636	Remote Similarity	NPD5210	Approved
0.6635	Remote Similarity	NPD3665	Phase 1
0.6635	Remote Similarity	NPD3666	Approved
0.6635	Remote Similarity	NPD3133	Approved
0.6617	Remote Similarity	NPD6333	Approved
0.6617	Remote Similarity	NPD6334	Approved
0.6613	Remote Similarity	NPD8517	Approved
0.6613	Remote Similarity	NPD8515	Approved
0.6613	Remote Similarity	NPD8516	Approved
0.6613	Remote Similarity	NPD8513	Phase 3
0.6613	Remote Similarity	NPD7503	Approved
0.661	Remote Similarity	NPD5169	Approved
0.661	Remote Similarity	NPD5135	Approved
0.661	Remote Similarity	NPD5134	Clinical (unspecified phase)
0.6606	Remote Similarity	NPD5778	Approved
0.6606	Remote Similarity	NPD5779	Approved
0.6598	Remote Similarity	NPD4809	Clinical (unspecified phase)
0.6598	Remote Similarity	NPD4808	Clinical (unspecified phase)
0.6581	Remote Similarity	NPD5168	Approved
0.6569	Remote Similarity	NPD7525	Registered
0.6569	Remote Similarity	NPD6928	Phase 2
0.6566	Remote Similarity	NPD3702	Approved
0.6562	Remote Similarity	NPD3700	Clinical (unspecified phase)
0.6562	Remote Similarity	NPD3699	Clinical (unspecified phase)
0.6555	Remote Similarity	NPD5127	Approved
0.6545	Remote Similarity	NPD5282	Discontinued
0.6542	Remote Similarity	NPD6903	Approved
0.6514	Remote Similarity	NPD7637	Suspended
0.6514	Remote Similarity	NPD5281	Approved
0.6514	Remote Similarity	NPD5284	Approved
0.6508	Remote Similarity	NPD6067	Discontinued
0.65	Remote Similarity	NPD6053	Discontinued
0.6496	Remote Similarity	NPD5954	Clinical (unspecified phase)

Structure

CID139347 OpenBabel06191715492D 28 32 0 0 1 0 0 0 0 0999 V2000 -2.8227 1.7260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2458 4.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4195 -0.6154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2270 -0.2985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9450 1.5266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0561 0.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7679 2.9661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5299 1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0349 -0.1560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6855 0.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9780 1.7337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5868 3.8530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5380 2.5120 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0105 2.5261 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8051 0.2981 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2991 1.8995 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0186 1.6320 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6456 1.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5488 0.2423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7969 1.1921 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7515 1.1780 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7434 0.2840 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2660 4.1215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1846 2.7594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0645 0.4287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5917 0.2126 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 0.7807 2.9802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 12 1 0 0 0 0 3 19 1 0 0 0 0 4 19 1 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 6 19 1 0 0 0 0 7 14 1 0 0 0 0 8 13 1 0 0 0 0 8 21 1 0 0 0 0 9 15 1 0 0 0 0 9 22 1 0 0 0 0 10 27 1 0 0 0 0 11 13 1 0 0 0 0 11 18 1 0 0 0 0 12 23 2 0 0 0 0 12 28 1 0 0 0 0 13 7 1 6 0 0 0 14 17 1 0 0 0 0 14 28 1 6 0 0 0 15 19 1 0 0 0 0 15 20 1 1 0 0 0 16 20 1 1 0 0 0 16 24 1 0 0 0 0 17 20 1 1 0 0 0 17 21 1 0 0 0 0 18 21 1 0 0 0 0 18 25 2 0 0 0 0 20 10 1 1 0 0 0 21 22 1 1 0 0 0 22 26 1 6 0 0 0 22 27 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44559706
ChEMBL	CHEMBL460858
ZINC

Physicochemical Properties

Molecular Weight:	390.20
ALogP:	-0.7635
MLogP:	3.22
XLogP:	1.589
# Rotatable Bonds:	7
Polar Surface Area:	93.06
# H-Bond Aceptor:	6
# H-Bond Donor:	2
# Rings:	3
# Heavy Atoms:	28

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