NPASS Natural Product

Natural Product: NPC73986

Natural Product ID:	NPC73986
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C37H58O8
Standard InCHIKey:	CSJPOEXQYWFUFT-MGRDYEMOSA-N
Standard InCHI:	InChI=1S/C37H58O8/c1-19(2)21(4)24(38)17-20(3)23-11-13-34(7)25-9-10-26-35(8,32(43)45-31-30(42)29(41)28(40)22(5)44-31)27(39)12-14-36(26)18-37(25,36)16-15-33(23,34)6/h19-20,22-23,25-31,39-42H,4,9-18H2,1-3,5-8H3/t20-,22+,23-,25+,26+,27+,28+,29-,30-,31+,33-,34+,35+,36-,37+/m1/s1
Canonical SMILES:	C[C@@H]1O[C@@H](OC(=O)[C@]2(C)[C@@H](O)CC[C@]34[C@H]2CC[C@@H]2[C@@]4(C3)CC[C@]3([C@@]2(C)CC[C@@H]3[C@@H](CC(=O)C(=C)C(C)C)C)C)[C@@H]([C@@H]([C@H]1O)O)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
NPO16384	Neoboutonia melleri	Species	Euphorbiaceae	Eukaryota				PMID[22168134]

Biological Activity

Activity Type	# Activity
Others	3

Activity Type	# Activity
Others	3

Target ID	Target Type	Target Name	Activity Type	Activity Relation	Value	Reference
NPT2	Others	Unspecified	FC	=	1	20405847
NPT2	Others	Unspecified	FC	=	1.1	PubChem BioAssay data set
NPT2	Others	Unspecified	FC	=	1.1	24487236

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 NPC73986 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	187
0.1-0.2	1178
0.2-0.3	3552
0.3-0.4	6453
0.4-0.5	8713
0.5-0.6	4373
0.6-0.7	3725
0.7-0.8	2081
0.8-0.85	543
0.85-0.9	67
0.9-0.95	17
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.945	High Similarity	NPC239293
0.9252	High Similarity	NPC11035
0.9252	High Similarity	NPC272242
0.9245	High Similarity	NPC8431
0.9167	High Similarity	NPC243572
0.9167	High Similarity	NPC470543
0.9151	High Similarity	NPC88744
0.9083	High Similarity	NPC146563
0.9083	High Similarity	NPC102619
0.9074	High Similarity	NPC274833
0.9065	High Similarity	NPC91583
0.9065	High Similarity	NPC473844
0.9065	High Similarity	NPC51947
0.9065	High Similarity	NPC240125
0.9038	High Similarity	NPC94919
0.9009	High Similarity	NPC473304
0.9	High Similarity	NPC54395
0.8991	High Similarity	NPC472719
0.8991	High Similarity	NPC207845
0.8972	High Similarity	NPC224414
0.8919	High Similarity	NPC88945
0.8919	High Similarity	NPC469823
0.8919	High Similarity	NPC469820
0.8919	High Similarity	NPC137414
0.8899	High Similarity	NPC240734
0.8899	High Similarity	NPC1876
0.8899	High Similarity	NPC204392
0.8899	High Similarity	NPC91838
0.8899	High Similarity	NPC275668
0.8889	High Similarity	NPC131903
0.8839	High Similarity	NPC156651
0.8818	High Similarity	NPC471245
0.8807	High Similarity	NPC106760
0.8807	High Similarity	NPC474786
0.8807	High Similarity	NPC137104
0.8807	High Similarity	NPC320383
0.8796	High Similarity	NPC63841
0.8785	High Similarity	NPC165405
0.8761	High Similarity	NPC469822
0.875	High Similarity	NPC472718
0.8739	High Similarity	NPC132668
0.8739	High Similarity	NPC471252
0.8727	High Similarity	NPC122339
0.8727	High Similarity	NPC263827
0.8727	High Similarity	NPC285410
0.8727	High Similarity	NPC270586
0.8727	High Similarity	NPC329953
0.8727	High Similarity	NPC250481
0.8716	High Similarity	NPC274827
0.8704	High Similarity	NPC287269
0.8704	High Similarity	NPC186054
0.8661	High Similarity	NPC469821
0.8649	High Similarity	NPC477253
0.8649	High Similarity	NPC145625
0.8649	High Similarity	NPC474927
0.8649	High Similarity	NPC473303
0.8649	High Similarity	NPC471244
0.8636	High Similarity	NPC129340
0.8636	High Similarity	NPC471093
0.8636	High Similarity	NPC85391
0.8636	High Similarity	NPC473324
0.8624	High Similarity	NPC471094
0.8624	High Similarity	NPC232133
0.8624	High Similarity	NPC473410
0.8624	High Similarity	NPC195708
0.8624	High Similarity	NPC469984
0.8611	High Similarity	NPC56656
0.8609	High Similarity	NPC470312
0.8598	High Similarity	NPC139347
0.8584	High Similarity	NPC229752
0.8571	High Similarity	NPC260665
0.8559	High Similarity	NPC29505
0.8559	High Similarity	NPC31839
0.8559	High Similarity	NPC213320
0.8559	High Similarity	NPC63244
0.8545	High Similarity	NPC469983
0.8545	High Similarity	NPC102741
0.8545	High Similarity	NPC265655
0.8534	High Similarity	NPC470478
0.8532	High Similarity	NPC471461
0.8532	High Similarity	NPC67745
0.8532	High Similarity	NPC471474
0.8532	High Similarity	NPC166993
0.8509	High Similarity	NPC78836
0.8496	Intermediate Similarity	NPC473882
0.8496	Intermediate Similarity	NPC74727
0.8496	Intermediate Similarity	NPC116024
0.8491	Intermediate Similarity	NPC41843
0.8482	Intermediate Similarity	NPC48249
0.8482	Intermediate Similarity	NPC80843
0.8482	Intermediate Similarity	NPC157929
0.8482	Intermediate Similarity	NPC473397
0.8482	Intermediate Similarity	NPC1046
0.8482	Intermediate Similarity	NPC233003
0.8482	Intermediate Similarity	NPC471967
0.8475	Intermediate Similarity	NPC469841
0.8475	Intermediate Similarity	NPC469842
0.8468	Intermediate Similarity	NPC475317
0.8468	Intermediate Similarity	NPC471476
0.8468	Intermediate Similarity	NPC154856
0.8468	Intermediate Similarity	NPC52241
0.8468	Intermediate Similarity	NPC242611
0.8455	Intermediate Similarity	NPC55973
0.8455	Intermediate Similarity	NPC273155
0.8455	Intermediate Similarity	NPC230888
0.8455	Intermediate Similarity	NPC469729
0.8455	Intermediate Similarity	NPC469733
0.8455	Intermediate Similarity	NPC295389
0.8448	Intermediate Similarity	NPC281840
0.844	Intermediate Similarity	NPC138908
0.844	Intermediate Similarity	NPC12823
0.844	Intermediate Similarity	NPC200957
0.844	Intermediate Similarity	NPC130511
0.844	Intermediate Similarity	NPC473199
0.844	Intermediate Similarity	NPC307660
0.8426	Intermediate Similarity	NPC209298
0.8426	Intermediate Similarity	NPC122811
0.8426	Intermediate Similarity	NPC277074
0.8421	Intermediate Similarity	NPC244127
0.8411	Intermediate Similarity	NPC31346
0.8411	Intermediate Similarity	NPC236585
0.8407	Intermediate Similarity	NPC471248
0.8407	Intermediate Similarity	NPC238935
0.8407	Intermediate Similarity	NPC251309
0.8407	Intermediate Similarity	NPC94141
0.8407	Intermediate Similarity	NPC475208
0.8403	Intermediate Similarity	NPC174367
0.8403	Intermediate Similarity	NPC47113
0.8396	Intermediate Similarity	NPC474793
0.8396	Intermediate Similarity	NPC157739
0.8393	Intermediate Similarity	NPC292196
0.8393	Intermediate Similarity	NPC470311
0.8381	Intermediate Similarity	NPC472989
0.8378	Intermediate Similarity	NPC218853
0.8378	Intermediate Similarity	NPC57362
0.8378	Intermediate Similarity	NPC469744
0.8378	Intermediate Similarity	NPC306746
0.8378	Intermediate Similarity	NPC167383
0.8378	Intermediate Similarity	NPC204407
0.8378	Intermediate Similarity	NPC137917
0.8378	Intermediate Similarity	NPC477069
0.8378	Intermediate Similarity	NPC237503
0.8378	Intermediate Similarity	NPC477070
0.8376	Intermediate Similarity	NPC202051
0.8365	Intermediate Similarity	NPC47853
0.8364	Intermediate Similarity	NPC61071
0.8364	Intermediate Similarity	NPC96333
0.8364	Intermediate Similarity	NPC234160
0.8364	Intermediate Similarity	NPC88833
0.8362	Intermediate Similarity	NPC178548
0.8362	Intermediate Similarity	NPC258592
0.8361	Intermediate Similarity	NPC231240
0.8349	Intermediate Similarity	NPC223741
0.8349	Intermediate Similarity	NPC469827
0.8349	Intermediate Similarity	NPC301787
0.8349	Intermediate Similarity	NPC101842
0.8348	Intermediate Similarity	NPC474483
0.8348	Intermediate Similarity	NPC477252
0.8347	Intermediate Similarity	NPC476966
0.8333	Intermediate Similarity	NPC17165
0.8333	Intermediate Similarity	NPC475486
0.8333	Intermediate Similarity	NPC164389
0.8333	Intermediate Similarity	NPC275990
0.8333	Intermediate Similarity	NPC477580
0.8319	Intermediate Similarity	NPC473352
0.8319	Intermediate Similarity	NPC474265
0.8319	Intermediate Similarity	NPC100383
0.8319	Intermediate Similarity	NPC130427
0.8319	Intermediate Similarity	NPC210420
0.8318	Intermediate Similarity	NPC94906
0.8318	Intermediate Similarity	NPC317019
0.8304	Intermediate Similarity	NPC68419
0.8304	Intermediate Similarity	NPC98069
0.8304	Intermediate Similarity	NPC199457
0.8304	Intermediate Similarity	NPC476882
0.8304	Intermediate Similarity	NPC127056
0.8304	Intermediate Similarity	NPC49730
0.8304	Intermediate Similarity	NPC476881
0.8304	Intermediate Similarity	NPC474589
0.8304	Intermediate Similarity	NPC279554
0.8304	Intermediate Similarity	NPC59804
0.8304	Intermediate Similarity	NPC164194
0.8304	Intermediate Similarity	NPC476886
0.8304	Intermediate Similarity	NPC220984
0.8304	Intermediate Similarity	NPC174679
0.8304	Intermediate Similarity	NPC27551
0.8304	Intermediate Similarity	NPC114961
0.8304	Intermediate Similarity	NPC7870
0.8304	Intermediate Similarity	NPC90856
0.8304	Intermediate Similarity	NPC269095
0.8304	Intermediate Similarity	NPC102914
0.8304	Intermediate Similarity	NPC29069
0.8304	Intermediate Similarity	NPC78046
0.8304	Intermediate Similarity	NPC270667
0.8304	Intermediate Similarity	NPC476885
0.8304	Intermediate Similarity	NPC101450
0.8304	Intermediate Similarity	NPC75747
0.8304	Intermediate Similarity	NPC476887
0.8304	Intermediate Similarity	NPC476883
0.8304	Intermediate Similarity	NPC108709

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC73986 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	197
0.1-0.2	2013
0.2-0.3	3792
0.3-0.4	2025
0.4-0.5	613
0.5-0.6	286
0.6-0.7	175
0.7-0.8	54
0.8-0.85	6
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8407	Intermediate Similarity	NPD8133	Approved
0.8115	Intermediate Similarity	NPD7736	Approved
0.8083	Intermediate Similarity	NPD8328	Phase 3
0.8053	Intermediate Similarity	NPD8132	Clinical (unspecified phase)
0.8049	Intermediate Similarity	NPD7319	Approved
0.8036	Intermediate Similarity	NPD6412	Phase 2
0.7951	Intermediate Similarity	NPD7507	Approved
0.7881	Intermediate Similarity	NPD8295	Clinical (unspecified phase)
0.7807	Intermediate Similarity	NPD6686	Approved
0.7742	Intermediate Similarity	NPD8293	Discontinued
0.7705	Intermediate Similarity	NPD6370	Approved
0.7699	Intermediate Similarity	NPD8170	Clinical (unspecified phase)
0.7686	Intermediate Similarity	NPD8294	Approved
0.7686	Intermediate Similarity	NPD8377	Approved
0.7667	Intermediate Similarity	NPD7328	Approved
0.7667	Intermediate Similarity	NPD7327	Approved
0.7664	Intermediate Similarity	NPD8035	Phase 2
0.7664	Intermediate Similarity	NPD8034	Phase 2
0.7623	Intermediate Similarity	NPD8380	Approved
0.7623	Intermediate Similarity	NPD8335	Approved
0.7623	Intermediate Similarity	NPD8379	Approved
0.7623	Intermediate Similarity	NPD8378	Approved
0.7623	Intermediate Similarity	NPD8033	Approved
0.7623	Intermediate Similarity	NPD8296	Approved
0.7603	Intermediate Similarity	NPD7516	Approved
0.7581	Intermediate Similarity	NPD7492	Approved
0.7541	Intermediate Similarity	NPD6319	Approved
0.7541	Intermediate Similarity	NPD6054	Approved
0.752	Intermediate Similarity	NPD6616	Approved
0.746	Intermediate Similarity	NPD7078	Approved
0.7438	Intermediate Similarity	NPD7115	Discovery
0.7429	Intermediate Similarity	NPD7520	Clinical (unspecified phase)
0.7398	Intermediate Similarity	NPD6059	Approved
0.7395	Intermediate Similarity	NPD8297	Approved
0.7395	Intermediate Similarity	NPD6882	Approved
0.7339	Intermediate Similarity	NPD6015	Approved
0.7339	Intermediate Similarity	NPD6016	Approved
0.7339	Intermediate Similarity	NPD7503	Approved
0.7295	Intermediate Similarity	NPD6009	Approved
0.728	Intermediate Similarity	NPD5988	Approved
0.7203	Intermediate Similarity	NPD5345	Clinical (unspecified phase)
0.719	Intermediate Similarity	NPD4632	Approved
0.7117	Intermediate Similarity	NPD8171	Discontinued
0.7105	Intermediate Similarity	NPD7638	Approved
0.7087	Intermediate Similarity	NPD7604	Phase 2
0.7059	Intermediate Similarity	NPD6899	Approved
0.7059	Intermediate Similarity	NPD6881	Approved
0.7054	Intermediate Similarity	NPD7748	Approved
0.7043	Intermediate Similarity	NPD7640	Approved
0.7043	Intermediate Similarity	NPD7639	Approved
0.7034	Intermediate Similarity	NPD5739	Approved
0.7034	Intermediate Similarity	NPD6402	Approved
0.7034	Intermediate Similarity	NPD7128	Approved
0.7034	Intermediate Similarity	NPD6675	Approved
0.7025	Intermediate Similarity	NPD6650	Approved
0.7025	Intermediate Similarity	NPD6649	Approved
0.7025	Intermediate Similarity	NPD8130	Phase 1
0.7018	Intermediate Similarity	NPD7902	Approved
0.7	Intermediate Similarity	NPD6372	Approved
0.7	Intermediate Similarity	NPD6373	Approved
0.6975	Remote Similarity	NPD5697	Approved
0.6964	Remote Similarity	NPD6399	Phase 3
0.6953	Remote Similarity	NPD6067	Discontinued
0.6942	Remote Similarity	NPD7290	Approved
0.6942	Remote Similarity	NPD4634	Approved
0.6942	Remote Similarity	NPD6883	Approved
0.6942	Remote Similarity	NPD7102	Approved
0.6935	Remote Similarity	NPD6940	Discontinued
0.6929	Remote Similarity	NPD8517	Approved
0.6929	Remote Similarity	NPD8516	Approved
0.6929	Remote Similarity	NPD8515	Approved
0.6929	Remote Similarity	NPD8513	Phase 3
0.6923	Remote Similarity	NPD6697	Approved
0.6923	Remote Similarity	NPD6118	Approved
0.6923	Remote Similarity	NPD6114	Approved
0.6923	Remote Similarity	NPD6115	Approved
0.6917	Remote Similarity	NPD7320	Approved
0.6885	Remote Similarity	NPD6847	Approved
0.6885	Remote Similarity	NPD6617	Approved
0.6885	Remote Similarity	NPD6869	Approved
0.6875	Remote Similarity	NPD7515	Phase 2
0.687	Remote Similarity	NPD6033	Approved
0.686	Remote Similarity	NPD6013	Approved
0.686	Remote Similarity	NPD6014	Approved
0.686	Remote Similarity	NPD6012	Approved
0.686	Remote Similarity	NPD4061	Clinical (unspecified phase)
0.6833	Remote Similarity	NPD5701	Approved
0.6827	Remote Similarity	NPD6116	Phase 1
0.6797	Remote Similarity	NPD5983	Phase 2
0.6777	Remote Similarity	NPD6011	Approved
0.6759	Remote Similarity	NPD4788	Approved
0.6754	Remote Similarity	NPD7900	Approved
0.6754	Remote Similarity	NPD7901	Clinical (unspecified phase)
0.675	Remote Similarity	NPD6008	Approved
0.6731	Remote Similarity	NPD6117	Approved
0.6726	Remote Similarity	NPD6079	Approved
0.6724	Remote Similarity	NPD6084	Phase 2
0.6724	Remote Similarity	NPD6083	Phase 2
0.6718	Remote Similarity	NPD6336	Discontinued
0.6696	Remote Similarity	NPD5328	Approved
0.6667	Remote Similarity	NPD5955	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD6921	Approved
0.6667	Remote Similarity	NPD4225	Approved
0.6639	Remote Similarity	NPD7632	Discontinued
0.6617	Remote Similarity	NPD8337	Approved
0.6617	Remote Similarity	NPD8336	Approved
0.6613	Remote Similarity	NPD6401	Clinical (unspecified phase)
0.661	Remote Similarity	NPD4696	Approved
0.661	Remote Similarity	NPD5286	Approved
0.661	Remote Similarity	NPD5285	Approved
0.6607	Remote Similarity	NPD7513	Clinical (unspecified phase)
0.6581	Remote Similarity	NPD4755	Approved
0.6577	Remote Similarity	NPD3618	Phase 1
0.6552	Remote Similarity	NPD6356	Clinical (unspecified phase)
0.6545	Remote Similarity	NPD4786	Approved
0.6544	Remote Similarity	NPD8338	Approved
0.6538	Remote Similarity	NPD6113	Clinical (unspecified phase)
0.6535	Remote Similarity	NPD6274	Approved
0.6532	Remote Similarity	NPD6371	Approved
0.6522	Remote Similarity	NPD4202	Approved
0.6519	Remote Similarity	NPD5956	Approved
0.6512	Remote Similarity	NPD7100	Approved
0.6512	Remote Similarity	NPD7101	Approved
0.65	Remote Similarity	NPD5225	Approved
0.65	Remote Similarity	NPD5226	Approved
0.65	Remote Similarity	NPD5224	Approved
0.65	Remote Similarity	NPD4633	Approved
0.65	Remote Similarity	NPD5211	Phase 2
0.6496	Remote Similarity	NPD5222	Approved
0.6496	Remote Similarity	NPD5221	Approved
0.6496	Remote Similarity	NPD5220	Clinical (unspecified phase)
0.6481	Remote Similarity	NPD6928	Phase 2
0.6471	Remote Similarity	NPD4700	Approved
0.646	Remote Similarity	NPD5737	Approved
0.646	Remote Similarity	NPD6672	Approved
0.6446	Remote Similarity	NPD5174	Approved
0.6446	Remote Similarity	NPD5175	Approved
0.6441	Remote Similarity	NPD5173	Approved
0.6434	Remote Similarity	NPD6335	Approved
0.6429	Remote Similarity	NPD6684	Approved
0.6429	Remote Similarity	NPD7334	Approved
0.6429	Remote Similarity	NPD6409	Approved
0.6429	Remote Similarity	NPD7146	Approved
0.6429	Remote Similarity	NPD7521	Approved
0.6429	Remote Similarity	NPD5330	Approved
0.6423	Remote Similarity	NPD5954	Clinical (unspecified phase)
0.6417	Remote Similarity	NPD5223	Approved
0.641	Remote Similarity	NPD5695	Phase 3
0.6406	Remote Similarity	NPD6868	Approved
0.6393	Remote Similarity	NPD5141	Approved
0.6387	Remote Similarity	NPD5696	Approved
0.6371	Remote Similarity	NPD4729	Approved
0.6371	Remote Similarity	NPD4730	Approved
0.6364	Remote Similarity	NPD3667	Approved
0.6357	Remote Similarity	NPD6317	Approved
0.6356	Remote Similarity	NPD4697	Phase 3
0.6349	Remote Similarity	NPD8413	Clinical (unspecified phase)
0.6348	Remote Similarity	NPD46	Approved
0.6348	Remote Similarity	NPD6698	Approved
0.6346	Remote Similarity	NPD4808	Clinical (unspecified phase)
0.6346	Remote Similarity	NPD4809	Clinical (unspecified phase)
0.6341	Remote Similarity	NPD4767	Approved
0.6341	Remote Similarity	NPD4768	Approved
0.633	Remote Similarity	NPD7525	Registered
0.6321	Remote Similarity	NPD3703	Phase 2
0.6316	Remote Similarity	NPD6903	Approved
0.6308	Remote Similarity	NPD6313	Approved
0.6308	Remote Similarity	NPD6314	Approved
0.6306	Remote Similarity	NPD3670	Clinical (unspecified phase)
0.6306	Remote Similarity	NPD3669	Approved
0.6296	Remote Similarity	NPD8074	Phase 3
0.6293	Remote Similarity	NPD6411	Approved
0.6293	Remote Similarity	NPD7637	Suspended
0.6288	Remote Similarity	NPD6909	Approved
0.6288	Remote Similarity	NPD6908	Approved
0.6283	Remote Similarity	NPD3574	Clinical (unspecified phase)
0.627	Remote Similarity	NPD5251	Approved
0.627	Remote Similarity	NPD5248	Approved
0.627	Remote Similarity	NPD5250	Approved
0.627	Remote Similarity	NPD5249	Phase 3
0.627	Remote Similarity	NPD5247	Approved
0.6261	Remote Similarity	NPD4753	Phase 2
0.625	Remote Similarity	NPD3665	Phase 1
0.625	Remote Similarity	NPD3666	Approved
0.625	Remote Similarity	NPD3133	Approved
0.624	Remote Similarity	NPD5128	Approved
0.6228	Remote Similarity	NPD3573	Approved
0.6211	Remote Similarity	NPD7799	Discontinued
0.619	Remote Similarity	NPD7625	Phase 1
0.6186	Remote Similarity	NPD6001	Approved
0.6179	Remote Similarity	NPD4754	Approved
0.6165	Remote Similarity	NPD6291	Clinical (unspecified phase)
0.616	Remote Similarity	NPD7899	Clinical (unspecified phase)
0.6154	Remote Similarity	NPD3700	Clinical (unspecified phase)
0.6154	Remote Similarity	NPD7983	Approved
0.6154	Remote Similarity	NPD3699	Clinical (unspecified phase)
0.6148	Remote Similarity	NPD1700	Approved
0.6136	Remote Similarity	NPD4522	Approved
0.6134	Remote Similarity	NPD5210	Approved
0.6134	Remote Similarity	NPD4629	Approved

Structure

NPC73986 OpenBabel07101718282D 45 50 0 0 1 0 0 0 0 0999 V2000 6.6968 -0.1136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0569 1.5806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7624 0.5102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7405 0.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0981 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3198 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1285 1.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0981 0.3660 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 2.0685 2.5827 0.0000 C 0 0 0 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 1.0739 2.4781 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 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1225 2.2044 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 6.3878 0.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4533 1.4612 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4096 1.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5981 -2.2321 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4752 1.6691 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1006 1.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0981 -1.3660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5981 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5981 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0981 -1.3660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 2 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 -0.8660 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7698 2.7396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0981 -1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0981 0.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0981 0.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0981 0.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5981 -2.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0981 -1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 19 1 0 0 0 0 4 21 2 0 0 0 0 6 33 1 0 0 0 0 9 10 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 13 1 0 0 0 0 11 23 1 0 0 0 0 12 14 1 0 0 0 0 12 27 1 0 0 0 0 13 34 1 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 33 1 0 0 0 0 17 20 1 0 0 0 0 17 24 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 21 1 0 0 0 0 20 3 1 1 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 22 5 1 1 0 0 0 22 28 1 0 0 0 0 22 44 1 0 0 0 0 23 33 1 6 0 0 0 24 38 2 0 0 0 0 25 34 1 1 0 0 0 25 37 1 0 0 0 0 26 35 1 6 0 0 0 26 36 1 0 0 0 0 27 35 1 6 0 0 0 27 39 1 0 0 0 0 28 29 1 0 0 0 0 28 40 1 6 0 0 0 29 30 1 0 0 0 0 29 41 1 1 0 0 0 30 31 1 0 0 0 0 30 42 1 1 0 0 0 31 44 1 0 0 0 0 31 45 1 6 0 0 0 32 35 1 0 0 0 0 32 43 2 0 0 0 0 32 45 1 0 0 0 0 33 34 1 6 0 0 0 34 7 1 1 0 0 0 35 8 1 6 0 0 0 36 37 1 1 0 0 0 37 16 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	57333036
ChEMBL	CHEMBL1949691
ZINC

Physicochemical Properties

Molecular Weight:	630.41
ALogP:	-0.2002
MLogP:	4.65
XLogP:	8.779
# Rotatable Bonds:	19
Polar Surface Area:	133.52
# H-Bond Aceptor:	8
# H-Bond Donor:	4
# Rings:	6
# Heavy Atoms:	45

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