NPASS Natural Product

Natural Product: NPC94072

Natural Product ID:	NPC94072
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C56H88O28
Standard InCHIKey:	MFGOMSMYNGHLMP-SNKCHRKVSA-N
Standard InCHI:	InChI=1S/C56H88O28/c1-20-7-10-56(74-18-20)21(2)34-28(84-56)12-26-24-6-5-22-11-23(8-9-54(22,3)25(24)13-33(62)55(26,34)4)75-50-43(71)40(68)45(32(17-60)79-50)80-53-48(47(38(66)31(16-59)78-53)82-51-42(70)39(67)36(64)29(14-57)76-51)83-52-44(72)46(37(65)30(15-58)77-52)81-49-41(69)35(63)27(61)19-73-49/h5,20-21,23-32,34-53,57-61,63-72H,6-19H2,1-4H3/t20-,21+,23+,24-,25+,26+,27-,28+,29-,30-,31-,32-,34+,35+,36-,37-,38-,39+,40-,41-,42-,43-,44-,45+,46+,47+,48-,49+,50-,51+,52+,53+,54+,55-,56-/m1/s1
Canonical SMILES:	OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC(=O)[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)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
NPO12929	Polianthes tuberosa	Species	Asparagaceae	Eukaryota	Underground parts			PMID[12398537]

Biological Activity

Activity Type	# Activity
IC50	2

Activity Type	# Activity
Cell Line	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT924	Cell Line	HSC-2	Homo sapiens	IC50	=	7.8	ug/ml	PubChem BioAssay data set
NPT116	Cell Line	HL-60	Homo sapiens	IC50	=	3.9	ug/ml	12617583

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 NPC94072 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	184
0.1-0.2	1054
0.2-0.3	3276
0.3-0.4	6751
0.4-0.5	8947
0.5-0.6	5013
0.6-0.7	3570
0.7-0.8	1491
0.8-0.85	432
0.85-0.9	143
0.9-0.95	21
0.95-1	7

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC305771
1.0	High Similarity	NPC15918
1.0	High Similarity	NPC169816
0.9911	High Similarity	NPC182900
0.9911	High Similarity	NPC249553
0.9732	High Similarity	NPC161738
0.9652	High Similarity	NPC473505
0.9397	High Similarity	NPC256983
0.9391	High Similarity	NPC476544
0.9391	High Similarity	NPC476543
0.9391	High Similarity	NPC476545
0.9224	High Similarity	NPC475182
0.9153	High Similarity	NPC473474
0.9153	High Similarity	NPC248202
0.9138	High Similarity	NPC475187
0.9123	High Similarity	NPC279638
0.9068	High Similarity	NPC160084
0.9068	High Similarity	NPC476542
0.906	High Similarity	NPC476672
0.9052	High Similarity	NPC190939
0.9052	High Similarity	NPC197003
0.9035	High Similarity	NPC477808
0.9018	High Similarity	NPC87998
0.9018	High Similarity	NPC477811
0.9018	High Similarity	NPC222202
0.9018	High Similarity	NPC224314
0.9018	High Similarity	NPC23808
0.9018	High Similarity	NPC269297
0.8983	High Similarity	NPC156789
0.8974	High Similarity	NPC129393
0.8974	High Similarity	NPC108072
0.8966	High Similarity	NPC86020
0.8966	High Similarity	NPC475632
0.8943	High Similarity	NPC475487
0.8943	High Similarity	NPC102015
0.8938	High Similarity	NPC13193
0.8934	High Similarity	NPC241008
0.8929	High Similarity	NPC84956
0.8929	High Similarity	NPC208383
0.8929	High Similarity	NPC475550
0.8929	High Similarity	NPC232054
0.8929	High Similarity	NPC309278
0.8929	High Similarity	NPC244086
0.8929	High Similarity	NPC102016
0.8929	High Similarity	NPC73243
0.8929	High Similarity	NPC475333
0.8929	High Similarity	NPC470433
0.8929	High Similarity	NPC95051
0.8929	High Similarity	NPC300557
0.8929	High Similarity	NPC171073
0.8929	High Similarity	NPC477809
0.8929	High Similarity	NPC249265
0.8929	High Similarity	NPC22779
0.8929	High Similarity	NPC224098
0.8929	High Similarity	NPC150372
0.8929	High Similarity	NPC46190
0.8929	High Similarity	NPC218571
0.8929	High Similarity	NPC248746
0.8929	High Similarity	NPC194207
0.8929	High Similarity	NPC6806
0.8908	High Similarity	NPC228701
0.8879	High Similarity	NPC477807
0.8862	High Similarity	NPC473519
0.8862	High Similarity	NPC473805
0.886	High Similarity	NPC244431
0.886	High Similarity	NPC31896
0.886	High Similarity	NPC474265
0.886	High Similarity	NPC210420
0.886	High Similarity	NPC263359
0.886	High Similarity	NPC210569
0.886	High Similarity	NPC32361
0.8843	High Similarity	NPC292290
0.8839	High Similarity	NPC98696
0.8833	High Similarity	NPC476674
0.8824	High Similarity	NPC131824
0.8824	High Similarity	NPC475431
0.8814	High Similarity	NPC308459
0.8793	High Similarity	NPC477031
0.8793	High Similarity	NPC63609
0.8783	High Similarity	NPC79900
0.8772	High Similarity	NPC475247
0.8772	High Similarity	NPC294129
0.8772	High Similarity	NPC477032
0.8772	High Similarity	NPC476547
0.8772	High Similarity	NPC124677
0.8772	High Similarity	NPC477028
0.877	High Similarity	NPC69273
0.877	High Similarity	NPC168899
0.877	High Similarity	NPC293623
0.876	High Similarity	NPC476673
0.876	High Similarity	NPC104427
0.876	High Similarity	NPC47113
0.876	High Similarity	NPC174367
0.875	High Similarity	NPC230507
0.875	High Similarity	NPC161676
0.875	High Similarity	NPC113044
0.875	High Similarity	NPC470432
0.875	High Similarity	NPC305423
0.875	High Similarity	NPC14704
0.875	High Similarity	NPC94272
0.875	High Similarity	NPC283829
0.8739	High Similarity	NPC476675
0.872	High Similarity	NPC478069
0.8707	High Similarity	NPC477810
0.8707	High Similarity	NPC167183
0.8707	High Similarity	NPC32707
0.8707	High Similarity	NPC474557
0.8707	High Similarity	NPC165439
0.8707	High Similarity	NPC473882
0.8696	High Similarity	NPC42171
0.8696	High Similarity	NPC308140
0.8684	High Similarity	NPC52241
0.8684	High Similarity	NPC475317
0.8684	High Similarity	NPC247037
0.8684	High Similarity	NPC154856
0.8661	High Similarity	NPC181845
0.8661	High Similarity	NPC210178
0.8655	High Similarity	NPC207243
0.8655	High Similarity	NPC476670
0.8655	High Similarity	NPC198325
0.8655	High Similarity	NPC233391
0.8632	High Similarity	NPC477030
0.8632	High Similarity	NPC477029
0.8621	High Similarity	NPC477944
0.8621	High Similarity	NPC260665
0.8609	High Similarity	NPC470748
0.8596	High Similarity	NPC42482
0.8596	High Similarity	NPC273002
0.8596	High Similarity	NPC92297
0.8596	High Similarity	NPC477026
0.8596	High Similarity	NPC473817
0.8596	High Similarity	NPC246205
0.8596	High Similarity	NPC477027
0.8596	High Similarity	NPC70204
0.8596	High Similarity	NPC306131
0.8596	High Similarity	NPC220836
0.8596	High Similarity	NPC475670
0.8596	High Similarity	NPC94086
0.8596	High Similarity	NPC118225
0.8596	High Similarity	NPC40440
0.8596	High Similarity	NPC233433
0.8583	High Similarity	NPC477236
0.8571	High Similarity	NPC195560
0.8571	High Similarity	NPC229962
0.8559	High Similarity	NPC110633
0.8559	High Similarity	NPC136768
0.8559	High Similarity	NPC148417
0.8547	High Similarity	NPC11548
0.8547	High Similarity	NPC208832
0.8537	High Similarity	NPC2757
0.8534	High Similarity	NPC130427
0.8534	High Similarity	NPC254255
0.8525	High Similarity	NPC277191
0.8525	High Similarity	NPC190846
0.8525	High Similarity	NPC475194
0.8525	High Similarity	NPC130229
0.8522	High Similarity	NPC114961
0.8522	High Similarity	NPC27551
0.8522	High Similarity	NPC141433
0.8512	High Similarity	NPC28532
0.8509	High Similarity	NPC476541
0.8509	High Similarity	NPC476538
0.8509	High Similarity	NPC202898
0.8509	High Similarity	NPC92890
0.8509	High Similarity	NPC476539
0.8509	High Similarity	NPC476540
0.8509	High Similarity	NPC295389
0.8509	High Similarity	NPC295980
0.8509	High Similarity	NPC475319
0.85	High Similarity	NPC471406
0.85	High Similarity	NPC50689
0.8496	Intermediate Similarity	NPC63023
0.8496	Intermediate Similarity	NPC95243
0.8487	Intermediate Similarity	NPC36831
0.8487	Intermediate Similarity	NPC470513
0.8487	Intermediate Similarity	NPC475357
0.8487	Intermediate Similarity	NPC470514
0.8475	Intermediate Similarity	NPC161674
0.8475	Intermediate Similarity	NPC471384
0.8462	Intermediate Similarity	NPC476546
0.8462	Intermediate Similarity	NPC251309
0.8462	Intermediate Similarity	NPC200944
0.8462	Intermediate Similarity	NPC73455
0.8455	Intermediate Similarity	NPC470218
0.8455	Intermediate Similarity	NPC273962
0.845	Intermediate Similarity	NPC79250
0.845	Intermediate Similarity	NPC290746
0.8448	Intermediate Similarity	NPC197231
0.8443	Intermediate Similarity	NPC106589
0.8443	Intermediate Similarity	NPC202261
0.8435	Intermediate Similarity	NPC302057
0.843	Intermediate Similarity	NPC477463
0.8425	Intermediate Similarity	NPC477234
0.8417	Intermediate Similarity	NPC477464
0.8417	Intermediate Similarity	NPC473633
0.8417	Intermediate Similarity	NPC207738
0.8417	Intermediate Similarity	NPC476085
0.8407	Intermediate Similarity	NPC100955
0.8407	Intermediate Similarity	NPC121566
0.8403	Intermediate Similarity	NPC68175

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC94072 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	188
0.1-0.2	1525
0.2-0.3	4055
0.3-0.4	2276
0.4-0.5	596
0.5-0.6	269
0.6-0.7	192
0.7-0.8	56
0.8-0.85	4
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8421	Intermediate Similarity	NPD6412	Phase 2
0.8246	Intermediate Similarity	NPD8170	Clinical (unspecified phase)
0.8	Intermediate Similarity	NPD8328	Phase 3
0.8	Intermediate Similarity	NPD8133	Approved
0.792	Intermediate Similarity	NPD6370	Approved
0.7891	Intermediate Similarity	NPD7736	Approved
0.7874	Intermediate Similarity	NPD7507	Approved
0.7815	Intermediate Similarity	NPD8132	Clinical (unspecified phase)
0.7812	Intermediate Similarity	NPD8293	Discontinued
0.7805	Intermediate Similarity	NPD8295	Clinical (unspecified phase)
0.776	Intermediate Similarity	NPD8294	Approved
0.776	Intermediate Similarity	NPD8377	Approved
0.776	Intermediate Similarity	NPD6054	Approved
0.776	Intermediate Similarity	NPD6059	Approved
0.7698	Intermediate Similarity	NPD8033	Approved
0.7698	Intermediate Similarity	NPD8380	Approved
0.7698	Intermediate Similarity	NPD8378	Approved
0.7698	Intermediate Similarity	NPD8296	Approved
0.7698	Intermediate Similarity	NPD8335	Approved
0.7698	Intermediate Similarity	NPD8379	Approved
0.7692	Intermediate Similarity	NPD7319	Approved
0.7559	Intermediate Similarity	NPD8517	Approved
0.7559	Intermediate Similarity	NPD6015	Approved
0.7559	Intermediate Similarity	NPD6016	Approved
0.7559	Intermediate Similarity	NPD8515	Approved
0.7559	Intermediate Similarity	NPD8516	Approved
0.7519	Intermediate Similarity	NPD7492	Approved
0.75	Intermediate Similarity	NPD5988	Approved
0.7463	Intermediate Similarity	NPD8450	Suspended
0.7462	Intermediate Similarity	NPD6616	Approved
0.7422	Intermediate Similarity	NPD8513	Phase 3
0.7405	Intermediate Similarity	NPD7078	Approved
0.7388	Intermediate Similarity	NPD8449	Approved
0.7368	Intermediate Similarity	NPD8171	Discontinued
0.7339	Intermediate Similarity	NPD6882	Approved
0.7339	Intermediate Similarity	NPD8297	Approved
0.7323	Intermediate Similarity	NPD7327	Approved
0.7323	Intermediate Similarity	NPD7328	Approved
0.7308	Intermediate Similarity	NPD6067	Discontinued
0.7295	Intermediate Similarity	NPD6686	Approved
0.7273	Intermediate Similarity	NPD6008	Approved
0.7266	Intermediate Similarity	NPD7516	Approved
0.7258	Intermediate Similarity	NPD8413	Clinical (unspecified phase)
0.7244	Intermediate Similarity	NPD6009	Approved
0.7236	Intermediate Similarity	NPD6372	Approved
0.7236	Intermediate Similarity	NPD6373	Approved
0.7218	Intermediate Similarity	NPD6033	Approved
0.7217	Intermediate Similarity	NPD6399	Phase 3
0.7209	Intermediate Similarity	NPD6319	Approved
0.7154	Intermediate Similarity	NPD7320	Approved
0.7154	Intermediate Similarity	NPD7503	Approved
0.7143	Intermediate Similarity	NPD4632	Approved
0.7131	Intermediate Similarity	NPD6675	Approved
0.7131	Intermediate Similarity	NPD5739	Approved
0.7131	Intermediate Similarity	NPD6402	Approved
0.7131	Intermediate Similarity	NPD7128	Approved
0.712	Intermediate Similarity	NPD6649	Approved
0.712	Intermediate Similarity	NPD6650	Approved
0.7016	Intermediate Similarity	NPD6881	Approved
0.7016	Intermediate Similarity	NPD6899	Approved
0.6984	Remote Similarity	NPD8130	Phase 1
0.6975	Remote Similarity	NPD4755	Approved
0.6964	Remote Similarity	NPD4786	Approved
0.6935	Remote Similarity	NPD5701	Approved
0.6935	Remote Similarity	NPD5697	Approved
0.6905	Remote Similarity	NPD7290	Approved
0.6905	Remote Similarity	NPD6883	Approved
0.6905	Remote Similarity	NPD7102	Approved
0.6905	Remote Similarity	NPD4634	Approved
0.686	Remote Similarity	NPD4700	Approved
0.686	Remote Similarity	NPD5285	Approved
0.686	Remote Similarity	NPD4696	Approved
0.686	Remote Similarity	NPD5286	Approved
0.685	Remote Similarity	NPD6847	Approved
0.685	Remote Similarity	NPD6869	Approved
0.685	Remote Similarity	NPD6617	Approved
0.6833	Remote Similarity	NPD6084	Phase 2
0.6833	Remote Similarity	NPD6083	Phase 2
0.6825	Remote Similarity	NPD6012	Approved
0.6825	Remote Similarity	NPD6013	Approved
0.6825	Remote Similarity	NPD6014	Approved
0.681	Remote Similarity	NPD5328	Approved
0.6791	Remote Similarity	NPD7604	Phase 2
0.6786	Remote Similarity	NPD3667	Approved
0.6767	Remote Similarity	NPD5983	Phase 2
0.6748	Remote Similarity	NPD5225	Approved
0.6748	Remote Similarity	NPD5224	Approved
0.6748	Remote Similarity	NPD5211	Phase 2
0.6748	Remote Similarity	NPD5226	Approved
0.6748	Remote Similarity	NPD4633	Approved
0.6746	Remote Similarity	NPD6011	Approved
0.6739	Remote Similarity	NPD5956	Approved
0.672	Remote Similarity	NPD4767	Approved
0.672	Remote Similarity	NPD4768	Approved
0.6719	Remote Similarity	NPD6401	Clinical (unspecified phase)
0.6718	Remote Similarity	NPD7115	Discovery
0.6695	Remote Similarity	NPD6079	Approved
0.6694	Remote Similarity	NPD5174	Approved
0.6694	Remote Similarity	NPD5175	Approved
0.6694	Remote Similarity	NPD7902	Approved
0.6691	Remote Similarity	NPD6336	Discontinued
0.6667	Remote Similarity	NPD4753	Phase 2
0.6667	Remote Similarity	NPD5223	Approved
0.6667	Remote Similarity	NPD3133	Approved
0.6667	Remote Similarity	NPD3666	Approved
0.6667	Remote Similarity	NPD6053	Discontinued
0.6667	Remote Similarity	NPD3665	Phase 1
0.664	Remote Similarity	NPD5141	Approved
0.6639	Remote Similarity	NPD5696	Approved
0.6639	Remote Similarity	NPD4202	Approved
0.6614	Remote Similarity	NPD4730	Approved
0.6614	Remote Similarity	NPD4729	Approved
0.6612	Remote Similarity	NPD4697	Phase 3
0.6594	Remote Similarity	NPD8336	Approved
0.6594	Remote Similarity	NPD8337	Approved
0.6583	Remote Similarity	NPD7748	Approved
0.6581	Remote Similarity	NPD6903	Approved
0.6581	Remote Similarity	NPD7513	Clinical (unspecified phase)
0.656	Remote Similarity	NPD4754	Approved
0.6555	Remote Similarity	NPD8034	Phase 2
0.6555	Remote Similarity	NPD8035	Phase 2
0.6552	Remote Similarity	NPD7521	Approved
0.6552	Remote Similarity	NPD7334	Approved
0.6552	Remote Similarity	NPD3618	Phase 1
0.6552	Remote Similarity	NPD5330	Approved
0.6552	Remote Similarity	NPD6409	Approved
0.6552	Remote Similarity	NPD6684	Approved
0.6552	Remote Similarity	NPD7146	Approved
0.6529	Remote Similarity	NPD6356	Clinical (unspecified phase)
0.6529	Remote Similarity	NPD5695	Phase 3
0.6529	Remote Similarity	NPD4629	Approved
0.6529	Remote Similarity	NPD5210	Approved
0.6522	Remote Similarity	NPD8074	Phase 3
0.6519	Remote Similarity	NPD6291	Clinical (unspecified phase)
0.6515	Remote Similarity	NPD6274	Approved
0.6512	Remote Similarity	NPD5248	Approved
0.6512	Remote Similarity	NPD5249	Phase 3
0.6512	Remote Similarity	NPD5247	Approved
0.6512	Remote Similarity	NPD5251	Approved
0.6512	Remote Similarity	NPD5250	Approved
0.6504	Remote Similarity	NPD7638	Approved
0.6493	Remote Similarity	NPD7101	Approved
0.6493	Remote Similarity	NPD7100	Approved
0.6484	Remote Similarity	NPD5128	Approved
0.6484	Remote Similarity	NPD5345	Clinical (unspecified phase)
0.6475	Remote Similarity	NPD5220	Clinical (unspecified phase)
0.6475	Remote Similarity	NPD5222	Approved
0.6475	Remote Similarity	NPD5221	Approved
0.6452	Remote Similarity	NPD7640	Approved
0.6452	Remote Similarity	NPD7639	Approved
0.6446	Remote Similarity	NPD7901	Clinical (unspecified phase)
0.6446	Remote Similarity	NPD7900	Approved
0.6423	Remote Similarity	NPD5173	Approved
0.6418	Remote Similarity	NPD6335	Approved
0.6417	Remote Similarity	NPD7515	Phase 2
0.6397	Remote Similarity	NPD6909	Approved
0.6397	Remote Similarity	NPD6908	Approved
0.6379	Remote Similarity	NPD3668	Phase 3
0.6348	Remote Similarity	NPD4221	Approved
0.6348	Remote Similarity	NPD4223	Phase 3
0.6343	Remote Similarity	NPD6317	Approved
0.6336	Remote Similarity	NPD5216	Approved
0.6336	Remote Similarity	NPD5215	Approved
0.6336	Remote Similarity	NPD5217	Approved
0.6325	Remote Similarity	NPD5329	Approved
0.6316	Remote Similarity	NPD6928	Phase 2
0.6303	Remote Similarity	NPD6672	Approved
0.6303	Remote Similarity	NPD5737	Approved
0.6296	Remote Similarity	NPD6314	Approved
0.6296	Remote Similarity	NPD6313	Approved
0.6281	Remote Similarity	NPD6411	Approved
0.6281	Remote Similarity	NPD5281	Approved
0.6281	Remote Similarity	NPD5284	Approved
0.6279	Remote Similarity	NPD7899	Clinical (unspecified phase)
0.6271	Remote Similarity	NPD6098	Approved
0.626	Remote Similarity	NPD5169	Approved
0.626	Remote Similarity	NPD5135	Approved
0.626	Remote Similarity	NPD5134	Clinical (unspecified phase)
0.625	Remote Similarity	NPD6673	Approved
0.625	Remote Similarity	NPD3701	Clinical (unspecified phase)
0.625	Remote Similarity	NPD6904	Approved
0.625	Remote Similarity	NPD6080	Approved
0.6239	Remote Similarity	NPD4197	Approved
0.6218	Remote Similarity	NPD7524	Approved
0.6212	Remote Similarity	NPD5127	Approved
0.6207	Remote Similarity	NPD6435	Approved
0.6205	Remote Similarity	NPD7799	Discontinued
0.6198	Remote Similarity	NPD5207	Approved
0.6187	Remote Similarity	NPD7122	Discontinued
0.6186	Remote Similarity	NPD7520	Clinical (unspecified phase)
0.6184	Remote Similarity	NPD7625	Phase 1
0.6183	Remote Similarity	NPD4061	Clinical (unspecified phase)
0.6181	Remote Similarity	NPD8338	Approved
0.6179	Remote Similarity	NPD6001	Approved
0.6179	Remote Similarity	NPD5282	Discontinued
0.6161	Remote Similarity	NPD7339	Approved
0.6161	Remote Similarity	NPD6942	Approved
0.6159	Remote Similarity	NPD8266	Approved
0.6159	Remote Similarity	NPD8267	Approved
0.6159	Remote Similarity	NPD8268	Approved

Structure

NPC94072 OpenBabel07101719172D 84 94 0 0 1 0 0 0 0 0999 V2000 3.5687 -0.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 2.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7820 4.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4866 3.0286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4958 2.2281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6389 1.7334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8643 -0.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4958 5.1965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6389 4.7018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9603 -0.4893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3527 3.7123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7194 0.7655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9251 3.7123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.3495 2.7228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7787 2.2281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3511 6.1860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9235 2.2281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5613 0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6356 -1.2351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6648 -0.3102 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6512 1.4626 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4958 3.2176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3527 4.7018 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7820 2.2281 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7820 3.2176 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9251 1.7334 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -15.6356 -2.2245 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7353 0.6621 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -16.4926 3.2176 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -13.9218 1.7334 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.3511 5.1965 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.9235 3.2176 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0682 3.2176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3329 1.5660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -14.7787 -2.7193 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -16.4926 4.2071 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -13.9218 0.7439 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.2080 4.7018 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -15.6356 4.7018 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.7804 4.7018 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -13.9218 -2.2245 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -14.7787 4.2071 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.9235 5.1965 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.2080 0.7439 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.7804 3.7123 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.0649 0.2492 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.2080 3.7123 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.3511 3.2176 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -13.9218 -1.2351 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0666 4.7018 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -14.7787 3.2176 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.2080 1.7334 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.4942 3.7123 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6389 3.7123 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0682 2.2281 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8569 0.4947 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -18.2064 3.2176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.6356 1.7334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.2080 6.6807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7804 1.7334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.4926 -2.7193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2113 3.7123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.7787 -3.7087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.3495 4.7018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.7787 0.2492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.0649 5.1965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.6356 5.6913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6373 5.1965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.0649 -2.7193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.9218 4.7018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9235 6.1860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.3511 0.2492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.7787 -0.7403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6574 1.0763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2096 5.1965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.6356 2.7228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.0649 2.2281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4942 4.7018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0666 3.7123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6373 3.2176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.0649 -0.7403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.9218 2.7228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.3511 2.2281 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 2 21 1 0 0 0 0 5 6 1 0 0 0 0 5 22 2 0 0 0 0 7 10 1 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 23 1 0 0 0 0 9 54 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 26 1 0 0 0 0 13 25 1 0 0 0 0 13 33 1 0 0 0 0 14 57 1 0 0 0 0 15 58 1 0 0 0 0 16 59 1 0 0 0 0 17 60 1 0 0 0 0 18 20 1 0 0 0 0 18 74 1 0 0 0 0 19 27 1 0 0 0 0 19 73 1 0 0 0 0 20 1 1 6 0 0 0 21 34 1 0 0 0 0 21 56 1 6 0 0 0 22 54 1 0 0 0 0 23 75 1 1 0 0 0 24 6 1 6 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 54 1 1 0 0 0 26 55 1 1 0 0 0 27 35 1 0 0 0 0 27 61 1 6 0 0 0 28 12 1 1 0 0 0 28 34 1 0 0 0 0 28 84 1 0 0 0 0 29 14 1 6 0 0 0 29 36 1 0 0 0 0 29 76 1 0 0 0 0 30 15 1 1 0 0 0 30 37 1 0 0 0 0 30 77 1 0 0 0 0 31 16 1 1 0 0 0 31 38 1 0 0 0 0 31 78 1 0 0 0 0 32 17 1 6 0 0 0 32 45 1 0 0 0 0 32 79 1 0 0 0 0 33 55 1 0 0 0 0 33 62 2 0 0 0 0 34 55 1 1 0 0 0 35 41 1 0 0 0 0 35 63 1 1 0 0 0 36 39 1 0 0 0 0 36 64 1 1 0 0 0 37 46 1 0 0 0 0 37 65 1 6 0 0 0 38 47 1 0 0 0 0 38 66 1 6 0 0 0 39 42 1 0 0 0 0 39 67 1 6 0 0 0 40 43 1 0 0 0 0 40 45 1 0 0 0 0 40 68 1 6 0 0 0 41 49 1 0 0 0 0 41 69 1 6 0 0 0 42 51 1 0 0 0 0 42 70 1 1 0 0 0 43 50 1 0 0 0 0 43 71 1 1 0 0 0 44 46 1 0 0 0 0 44 52 1 0 0 0 0 44 72 1 6 0 0 0 45 80 1 6 0 0 0 46 81 1 1 0 0 0 47 48 1 0 0 0 0 47 82 1 1 0 0 0 48 53 1 0 0 0 0 48 83 1 6 0 0 0 49 73 1 0 0 0 0 49 81 1 1 0 0 0 50 75 1 6 0 0 0 50 79 1 0 0 0 0 51 76 1 0 0 0 0 51 82 1 6 0 0 0 52 77 1 0 0 0 0 52 83 1 1 0 0 0 53 78 1 0 0 0 0 53 80 1 1 0 0 0 54 3 1 1 0 0 0 55 4 1 1 0 0 0 56 10 1 1 0 0 0 56 74 1 0 0 0 0 56 84 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	10876940
ChEMBL	CHEMBL503578
ZINC

Physicochemical Properties

Molecular Weight:	1208.55
ALogP:	-8.4937
MLogP:	4.54
XLogP:	-4.311
# Rotatable Bonds:	33
Polar Surface Area:	431.28
# H-Bond Aceptor:	28
# H-Bond Donor:	15
# Rings:	11
# Heavy Atoms:	84

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