NPASS Natural Product

Natural Product: NPC273002

Natural Product ID:	NPC273002
Common Name:	Polianthoside E
IUPAC Name:
Synonyms:	polianthoside E
Molecular Formula:	C61H100O33
Standard InCHIKey:	IKHQZZXKLQHTRB-XALNJSHHSA-N
Standard InCHI:	InChI=1S/C61H100O33/c1-21(18-82-53-46(78)42(74)39(71)31(14-62)86-53)7-10-61(81)22(2)36-30(94-61)12-27-25-6-5-23-11-24(8-9-59(23,3)26(25)13-35(68)60(27,36)4)85-56-47(79)43(75)49(34(17-65)89-56)90-58-52(51(41(73)33(16-64)88-58)92-55-45(77)38(70)29(67)20-84-55)93-57-48(80)50(40(72)32(15-63)87-57)91-54-44(76)37(69)28(66)19-83-54/h21-34,36-58,62-67,69-81H,5-20H2,1-4H3/t21-,22+,23+,24+,25-,26+,27+,28-,29-,30+,31-,32-,33-,34-,36+,37+,38+,39-,40-,41-,42+,43-,44-,45-,46-,47-,48-,49+,50+,51+,52-,53-,54+,55+,56-,57+,58+,59+,60-,61-/m1/s1
Canonical SMILES:	OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC(=O)[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@@](O2)(O)CC[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)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]1OC[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	fresh tubers			PMID[14738376]
NPO12929	Polianthes tuberosa	Species	Asparagaceae	Eukaryota				TCMID*

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Cell Line	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT165	Cell Line	HeLa	Homo sapiens	IC50	=	5.21	ug/ml	14738376

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 NPC273002 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	284
0.1-0.2	2309
0.2-0.3	5868
0.3-0.4	9590
0.4-0.5	5937
0.5-0.6	3602
0.6-0.7	2002
0.7-0.8	1074
0.8-0.85	102
0.85-0.9	109
0.9-0.95	3
0.95-1	9

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC92297
1.0	High Similarity	NPC94086
1.0	High Similarity	NPC220836
1.0	High Similarity	NPC473817
1.0	High Similarity	NPC233433
0.99	High Similarity	NPC475319
0.99	High Similarity	NPC202898
0.99	High Similarity	NPC92890
0.97	High Similarity	NPC215408
0.94	High Similarity	NPC80191
0.94	High Similarity	NPC310031
0.92	High Similarity	NPC20028
0.8972	High Similarity	NPC477492
0.8919	High Similarity	NPC108072
0.89	High Similarity	NPC98018
0.89	High Similarity	NPC160426
0.89	High Similarity	NPC128572
0.89	High Similarity	NPC116756
0.89	High Similarity	NPC103616
0.89	High Similarity	NPC30856
0.89	High Similarity	NPC470865
0.89	High Similarity	NPC84111
0.89	High Similarity	NPC132080
0.89	High Similarity	NPC97700
0.89	High Similarity	NPC475643
0.89	High Similarity	NPC184617
0.89	High Similarity	NPC475625
0.89	High Similarity	NPC470863
0.89	High Similarity	NPC470864
0.89	High Similarity	NPC284104
0.89	High Similarity	NPC232037
0.89	High Similarity	NPC470866
0.89	High Similarity	NPC287483
0.8879	High Similarity	NPC469824
0.8818	High Similarity	NPC179429
0.8812	High Similarity	NPC470861
0.8812	High Similarity	NPC307534
0.8812	High Similarity	NPC476112
0.8812	High Similarity	NPC51520
0.8812	High Similarity	NPC303069
0.8812	High Similarity	NPC470862
0.8812	High Similarity	NPC232611
0.8812	High Similarity	NPC115165
0.8812	High Similarity	NPC83137
0.88	High Similarity	NPC475351
0.88	High Similarity	NPC19400
0.88	High Similarity	NPC107962
0.88	High Similarity	NPC107188
0.88	High Similarity	NPC473727
0.88	High Similarity	NPC206003
0.88	High Similarity	NPC211354
0.88	High Similarity	NPC6295
0.88	High Similarity	NPC473610
0.875	High Similarity	NPC107385
0.8738	High Similarity	NPC477172
0.8725	High Similarity	NPC291548
0.8725	High Similarity	NPC473518
0.8713	High Similarity	NPC195297
0.8713	High Similarity	NPC473601
0.8704	High Similarity	NPC473062
0.87	High Similarity	NPC217205
0.87	High Similarity	NPC291203
0.87	High Similarity	NPC264101
0.87	High Similarity	NPC471464
0.8692	High Similarity	NPC236753
0.8692	High Similarity	NPC228190
0.8679	High Similarity	NPC471430
0.8667	High Similarity	NPC470167
0.8641	High Similarity	NPC41843
0.8627	High Similarity	NPC274200
0.8624	High Similarity	NPC477489
0.8611	High Similarity	NPC66513
0.8611	High Similarity	NPC470622
0.8609	High Similarity	NPC473505
0.86	High Similarity	NPC477547
0.86	High Similarity	NPC250393
0.86	High Similarity	NPC177834
0.86	High Similarity	NPC249204
0.86	High Similarity	NPC161035
0.86	High Similarity	NPC48339
0.86	High Similarity	NPC297348
0.86	High Similarity	NPC234352
0.86	High Similarity	NPC477451
0.86	High Similarity	NPC141769
0.86	High Similarity	NPC325828
0.8598	High Similarity	NPC471626
0.8598	High Similarity	NPC262567
0.8598	High Similarity	NPC231566
0.8598	High Similarity	NPC473688
0.8598	High Similarity	NPC469826
0.8596	High Similarity	NPC94072
0.8596	High Similarity	NPC305771
0.8596	High Similarity	NPC15918
0.8596	High Similarity	NPC169816
0.8585	High Similarity	NPC273189
0.8585	High Similarity	NPC184805
0.8571	High Similarity	NPC34562
0.8558	High Similarity	NPC178853
0.8529	High Similarity	NPC304011
0.8529	High Similarity	NPC139271
0.8529	High Similarity	NPC121453
0.8519	High Similarity	NPC87393
0.8519	High Similarity	NPC469825
0.8515	High Similarity	NPC475436
0.8515	High Similarity	NPC312678
0.8515	High Similarity	NPC179859
0.8515	High Similarity	NPC222731
0.8515	High Similarity	NPC253268
0.8515	High Similarity	NPC294686
0.8515	High Similarity	NPC174024
0.8515	High Similarity	NPC131693
0.8515	High Similarity	NPC473851
0.8515	High Similarity	NPC291547
0.8509	High Similarity	NPC182900
0.8509	High Similarity	NPC249553
0.8505	High Similarity	NPC475630
0.8505	High Similarity	NPC475234
0.8505	High Similarity	NPC138219
0.8505	High Similarity	NPC203974
0.8505	High Similarity	NPC40716
0.8505	High Similarity	NPC126753
0.8491	Intermediate Similarity	NPC267637
0.8491	Intermediate Similarity	NPC469827
0.8468	Intermediate Similarity	NPC79193
0.8447	Intermediate Similarity	NPC210157
0.8447	Intermediate Similarity	NPC472273
0.8447	Intermediate Similarity	NPC470591
0.844	Intermediate Similarity	NPC471431
0.8431	Intermediate Similarity	NPC474399
0.8426	Intermediate Similarity	NPC472079
0.8416	Intermediate Similarity	NPC172838
0.8416	Intermediate Similarity	NPC137004
0.8416	Intermediate Similarity	NPC88962
0.8416	Intermediate Similarity	NPC149400
0.8416	Intermediate Similarity	NPC144790
0.8411	Intermediate Similarity	NPC158051
0.8411	Intermediate Similarity	NPC158367
0.8411	Intermediate Similarity	NPC119628
0.8381	Intermediate Similarity	NPC475574
0.8362	Intermediate Similarity	NPC228701
0.8349	Intermediate Similarity	NPC22709
0.8333	Intermediate Similarity	NPC161738
0.8333	Intermediate Similarity	NPC252253
0.8333	Intermediate Similarity	NPC473774
0.8333	Intermediate Similarity	NPC305418
0.8333	Intermediate Similarity	NPC24960
0.8333	Intermediate Similarity	NPC45959
0.8305	Intermediate Similarity	NPC292290
0.8302	Intermediate Similarity	NPC80640
0.8302	Intermediate Similarity	NPC470172
0.8288	Intermediate Similarity	NPC157571
0.8276	Intermediate Similarity	NPC131824
0.8269	Intermediate Similarity	NPC477223
0.8269	Intermediate Similarity	NPC477222
0.8257	Intermediate Similarity	NPC207693
0.8252	Intermediate Similarity	NPC215570
0.8252	Intermediate Similarity	NPC305808
0.823	Intermediate Similarity	NPC472718
0.8224	Intermediate Similarity	NPC473406
0.822	Intermediate Similarity	NPC104427
0.822	Intermediate Similarity	NPC273962
0.8218	Intermediate Similarity	NPC473542
0.8218	Intermediate Similarity	NPC65550
0.8208	Intermediate Similarity	NPC108227
0.8208	Intermediate Similarity	NPC476512
0.8208	Intermediate Similarity	NPC472081
0.8205	Intermediate Similarity	NPC256983
0.8182	Intermediate Similarity	NPC227879
0.8182	Intermediate Similarity	NPC208333
0.8173	Intermediate Similarity	NPC142264
0.8173	Intermediate Similarity	NPC296936
0.8173	Intermediate Similarity	NPC203434
0.8173	Intermediate Similarity	NPC238796
0.8173	Intermediate Similarity	NPC476728
0.8173	Intermediate Similarity	NPC237071
0.8173	Intermediate Similarity	NPC476510
0.8142	Intermediate Similarity	NPC477465
0.8137	Intermediate Similarity	NPC210759
0.8137	Intermediate Similarity	NPC204881
0.8137	Intermediate Similarity	NPC149966
0.8137	Intermediate Similarity	NPC473830
0.8137	Intermediate Similarity	NPC307167
0.8137	Intermediate Similarity	NPC5632
0.8137	Intermediate Similarity	NPC229801
0.8131	Intermediate Similarity	NPC310138
0.8131	Intermediate Similarity	NPC114700
0.8131	Intermediate Similarity	NPC134967
0.8131	Intermediate Similarity	NPC470029
0.8113	Intermediate Similarity	NPC80417
0.8095	Intermediate Similarity	NPC233649
0.8095	Intermediate Similarity	NPC470028
0.8095	Intermediate Similarity	NPC471241
0.8095	Intermediate Similarity	NPC475207
0.8073	Intermediate Similarity	NPC166079
0.8073	Intermediate Similarity	NPC306776
0.8058	Intermediate Similarity	NPC473726
0.8058	Intermediate Similarity	NPC167644
0.8058	Intermediate Similarity	NPC311246
0.8056	Intermediate Similarity	NPC476837
0.8056	Intermediate Similarity	NPC139181

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC273002 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	349
0.1-0.2	3429
0.2-0.3	3650
0.3-0.4	988
0.4-0.5	399
0.5-0.6	237
0.6-0.7	91
0.7-0.8	16
0.8-0.85	0
0.85-0.9	1
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.96	High Similarity	NPD8170	Clinical (unspecified phase)
0.86	High Similarity	NPD8171	Discontinued
0.7895	Intermediate Similarity	NPD8133	Approved
0.74	Intermediate Similarity	NPD6928	Phase 2
0.725	Intermediate Similarity	NPD8295	Clinical (unspecified phase)
0.7241	Intermediate Similarity	NPD8132	Clinical (unspecified phase)
0.7217	Intermediate Similarity	NPD6412	Phase 2
0.72	Intermediate Similarity	NPD7507	Approved
0.7177	Intermediate Similarity	NPD8328	Phase 3
0.7087	Intermediate Similarity	NPD7736	Approved
0.7073	Intermediate Similarity	NPD8294	Approved
0.7073	Intermediate Similarity	NPD8377	Approved
0.7031	Intermediate Similarity	NPD7319	Approved
0.7016	Intermediate Similarity	NPD8380	Approved
0.7016	Intermediate Similarity	NPD8335	Approved
0.7016	Intermediate Similarity	NPD8296	Approved
0.7016	Intermediate Similarity	NPD8379	Approved
0.7016	Intermediate Similarity	NPD8378	Approved
0.696	Remote Similarity	NPD6370	Approved
0.6885	Remote Similarity	NPD6940	Discontinued
0.688	Remote Similarity	NPD8033	Approved
0.6875	Remote Similarity	NPD8293	Discontinued
0.68	Remote Similarity	NPD6059	Approved
0.68	Remote Similarity	NPD6054	Approved
0.6733	Remote Similarity	NPD3703	Phase 2
0.6699	Remote Similarity	NPD6114	Approved
0.6699	Remote Similarity	NPD6697	Approved
0.6699	Remote Similarity	NPD6115	Approved
0.6699	Remote Similarity	NPD6118	Approved
0.664	Remote Similarity	NPD7328	Approved
0.664	Remote Similarity	NPD7327	Approved
0.6637	Remote Similarity	NPD7991	Discontinued
0.6614	Remote Similarity	NPD6015	Approved
0.6614	Remote Similarity	NPD6016	Approved
0.661	Remote Similarity	NPD4056	Clinical (unspecified phase)
0.661	Remote Similarity	NPD4057	Clinical (unspecified phase)
0.6602	Remote Similarity	NPD6116	Phase 1
0.66	Remote Similarity	NPD4809	Clinical (unspecified phase)
0.66	Remote Similarity	NPD4808	Clinical (unspecified phase)
0.6589	Remote Similarity	NPD7492	Approved
0.6587	Remote Similarity	NPD7516	Approved
0.6562	Remote Similarity	NPD5988	Approved
0.6538	Remote Similarity	NPD6616	Approved
0.6505	Remote Similarity	NPD6117	Approved
0.65	Remote Similarity	NPD4244	Approved
0.65	Remote Similarity	NPD4245	Approved
0.6496	Remote Similarity	NPD1700	Approved
0.6489	Remote Similarity	NPD7078	Approved
0.6484	Remote Similarity	NPD8517	Approved
0.6484	Remote Similarity	NPD8515	Approved
0.6484	Remote Similarity	NPD8516	Approved
0.6471	Remote Similarity	NPD6113	Clinical (unspecified phase)
0.6408	Remote Similarity	NPD3702	Approved
0.64	Remote Similarity	NPD3698	Phase 2
0.64	Remote Similarity	NPD3699	Clinical (unspecified phase)
0.64	Remote Similarity	NPD3700	Clinical (unspecified phase)
0.6389	Remote Similarity	NPD3670	Clinical (unspecified phase)
0.6389	Remote Similarity	NPD3669	Approved
0.6385	Remote Similarity	NPD6067	Discontinued
0.6372	Remote Similarity	NPD8034	Phase 2
0.6372	Remote Similarity	NPD8035	Phase 2
0.6371	Remote Similarity	NPD8297	Approved
0.6371	Remote Similarity	NPD6882	Approved
0.6357	Remote Similarity	NPD8513	Phase 3
0.6355	Remote Similarity	NPD1779	Approved
0.6355	Remote Similarity	NPD1780	Approved
0.6324	Remote Similarity	NPD8450	Suspended
0.6316	Remote Similarity	NPD6033	Approved
0.6311	Remote Similarity	NPD5345	Clinical (unspecified phase)
0.6311	Remote Similarity	NPD6686	Approved
0.6299	Remote Similarity	NPD6009	Approved
0.6279	Remote Similarity	NPD6319	Approved
0.6275	Remote Similarity	NPD5777	Approved
0.626	Remote Similarity	NPD6373	Approved
0.626	Remote Similarity	NPD6372	Approved
0.625	Remote Similarity	NPD8449	Approved
0.6231	Remote Similarity	NPD7503	Approved
0.619	Remote Similarity	NPD4632	Approved
0.6179	Remote Similarity	NPD7320	Approved
0.6176	Remote Similarity	NPD4789	Approved
0.6168	Remote Similarity	NPD7329	Approved
0.6167	Remote Similarity	NPD8086	Approved
0.6167	Remote Similarity	NPD8082	Approved
0.6167	Remote Similarity	NPD8139	Approved
0.6167	Remote Similarity	NPD8085	Approved
0.6167	Remote Similarity	NPD8138	Approved
0.6167	Remote Similarity	NPD8084	Approved
0.6167	Remote Similarity	NPD8083	Approved
0.616	Remote Similarity	NPD6650	Approved
0.616	Remote Similarity	NPD8413	Clinical (unspecified phase)
0.616	Remote Similarity	NPD6649	Approved
0.6148	Remote Similarity	NPD8393	Approved
0.6148	Remote Similarity	NPD6402	Approved
0.6148	Remote Similarity	NPD6008	Approved
0.6148	Remote Similarity	NPD5739	Approved
0.6148	Remote Similarity	NPD7128	Approved
0.6148	Remote Similarity	NPD6675	Approved
0.6139	Remote Similarity	NPD5361	Clinical (unspecified phase)
0.6139	Remote Similarity	NPD5360	Phase 3
0.6116	Remote Similarity	NPD8276	Approved
0.6116	Remote Similarity	NPD8275	Approved
0.6078	Remote Similarity	NPD4267	Clinical (unspecified phase)
0.6066	Remote Similarity	NPD8081	Approved
0.6048	Remote Similarity	NPD6881	Approved
0.6048	Remote Similarity	NPD6899	Approved
0.6032	Remote Similarity	NPD8130	Phase 1
0.6	Remote Similarity	NPD3171	Clinical (unspecified phase)
0.6	Remote Similarity	NPD1811	Approved
0.6	Remote Similarity	NPD1810	Approved
0.5982	Remote Similarity	NPD7520	Clinical (unspecified phase)
0.5968	Remote Similarity	NPD5701	Approved
0.5968	Remote Similarity	NPD5697	Approved
0.5966	Remote Similarity	NPD4755	Approved
0.5962	Remote Similarity	NPD6081	Approved
0.5952	Remote Similarity	NPD7102	Approved
0.5952	Remote Similarity	NPD6883	Approved
0.5952	Remote Similarity	NPD7290	Approved
0.5952	Remote Similarity	NPD4634	Approved
0.5926	Remote Similarity	NPD3671	Phase 1
0.5926	Remote Similarity	NPD4802	Phase 2
0.5926	Remote Similarity	NPD4238	Approved
0.592	Remote Similarity	NPD8174	Phase 2
0.5906	Remote Similarity	NPD6617	Approved
0.5906	Remote Similarity	NPD6847	Approved
0.5906	Remote Similarity	NPD6869	Approved
0.5897	Remote Similarity	NPD6399	Phase 3
0.5896	Remote Similarity	NPD7604	Phase 2
0.5873	Remote Similarity	NPD6013	Approved
0.5873	Remote Similarity	NPD6012	Approved
0.5873	Remote Similarity	NPD6014	Approved
0.5868	Remote Similarity	NPD4700	Approved
0.5868	Remote Similarity	NPD4696	Approved
0.5868	Remote Similarity	NPD5286	Approved
0.5868	Remote Similarity	NPD5285	Approved
0.5865	Remote Similarity	NPD6921	Approved
0.5865	Remote Similarity	NPD5983	Phase 2
0.5833	Remote Similarity	NPD7902	Approved
0.581	Remote Similarity	NPD4758	Discontinued
0.5809	Remote Similarity	NPD6336	Discontinued
0.5804	Remote Similarity	NPD4788	Approved
0.5794	Remote Similarity	NPD6011	Approved
0.5785	Remote Similarity	NPD7638	Approved
0.5784	Remote Similarity	NPD4224	Phase 2
0.5781	Remote Similarity	NPD6401	Clinical (unspecified phase)
0.578	Remote Similarity	NPD5364	Discontinued
0.5776	Remote Similarity	NPD5328	Approved
0.5772	Remote Similarity	NPD5224	Approved
0.5772	Remote Similarity	NPD5225	Approved
0.5772	Remote Similarity	NPD5211	Phase 2
0.5772	Remote Similarity	NPD4633	Approved
0.5772	Remote Similarity	NPD5226	Approved
0.576	Remote Similarity	NPD4768	Approved
0.576	Remote Similarity	NPD4767	Approved
0.5755	Remote Similarity	NPD3181	Approved
0.5755	Remote Similarity	NPD5956	Approved
0.5738	Remote Similarity	NPD7639	Approved
0.5738	Remote Similarity	NPD8418	Phase 2
0.5738	Remote Similarity	NPD7640	Approved
0.5726	Remote Similarity	NPD5174	Approved
0.5726	Remote Similarity	NPD5175	Approved
0.5714	Remote Similarity	NPD4787	Phase 1
0.5714	Remote Similarity	NPD7532	Clinical (unspecified phase)
0.5714	Remote Similarity	NPD7748	Approved
0.5714	Remote Similarity	NPD2686	Approved
0.5714	Remote Similarity	NPD8307	Discontinued
0.5714	Remote Similarity	NPD8140	Approved
0.5714	Remote Similarity	NPD2687	Approved
0.5714	Remote Similarity	NPD2254	Approved
0.5702	Remote Similarity	NPD6083	Phase 2
0.5702	Remote Similarity	NPD6084	Phase 2
0.5691	Remote Similarity	NPD5223	Approved
0.5682	Remote Similarity	NPD7115	Discovery
0.568	Remote Similarity	NPD5141	Approved
0.5678	Remote Similarity	NPD6079	Approved
0.5669	Remote Similarity	NPD4730	Approved
0.5669	Remote Similarity	NPD4729	Approved
0.5645	Remote Similarity	NPD7632	Discontinued
0.5635	Remote Similarity	NPD6920	Discontinued
0.563	Remote Similarity	NPD8267	Approved
0.563	Remote Similarity	NPD6291	Clinical (unspecified phase)
0.563	Remote Similarity	NPD8269	Approved
0.563	Remote Similarity	NPD4202	Approved
0.563	Remote Similarity	NPD8266	Approved
0.563	Remote Similarity	NPD8268	Approved
0.5625	Remote Similarity	NPD8305	Approved
0.5625	Remote Similarity	NPD4061	Clinical (unspecified phase)
0.5625	Remote Similarity	NPD8306	Approved
0.562	Remote Similarity	NPD4697	Phase 3
0.5614	Remote Similarity	NPD4786	Approved
0.5612	Remote Similarity	NPD8336	Approved
0.5612	Remote Similarity	NPD8337	Approved
0.5606	Remote Similarity	NPD6274	Approved
0.56	Remote Similarity	NPD6123	Approved
0.56	Remote Similarity	NPD4754	Approved
0.56	Remote Similarity	NPD7625	Phase 1

Structure

CID273002 OpenBabel06191716082D 94104 0 0 1 0 0 0 0 0999 V2000 -1.9255 10.8421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1914 6.7207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9635 2.6452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2132 4.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5403 3.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1336 4.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0595 9.3421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7770 0.8181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3702 1.7317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1935 8.8421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3593 1.5226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1391 6.0903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5568 3.5588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2706 11.8421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -8.4992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6296 -5.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8161 -3.6451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1935 10.8421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2819 -8.9946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2730 -8.8128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0595 10.3421 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2132 6.9286 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9525 2.4362 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7715 0.7136 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1391 4.2632 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5513 3.4542 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7323 5.1768 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2764 -8.8901 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6852 -9.6218 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3959 6.7595 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4046 12.3421 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1173 -7.5856 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6351 -5.3676 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4094 -2.7315 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1500 4.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5299 6.2595 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6832 -7.9765 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6907 -9.5173 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4046 13.3421 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1118 -7.4811 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0473 -6.1767 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5386 13.8421 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0081 -1.7135 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0954 -7.1675 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2840 -8.6037 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6725 13.3421 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5959 -0.9044 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9308 -5.7585 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4149 -2.6270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5186 -6.5676 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0528 -6.0721 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6460 -5.1586 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6725 12.3421 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1009 -7.2720 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8717 -7.7947 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5905 -1.0090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9363 -5.8631 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2338 -4.3496 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9580 2.5407 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7378 5.2813 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1935 7.8421 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1366 12.3421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2984 -9.3082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0363 -6.3857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2284 -4.4541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8642 -9.6991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0919 -10.5353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8445 4.5768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6777 -7.8720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1029 -10.3263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2706 13.8421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6996 -8.2901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4540 -7.0902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5386 14.8421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0136 -1.6089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5021 -6.2540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -8.4992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1935 13.8421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1892 0.0091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3375 -4.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6725 8.3421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1935 11.8421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6941 -8.1856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8663 -7.8992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1782 -0.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5386 11.8421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5295 -6.7766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2284 -4.4541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9972 -1.9225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8271 -3.4360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5131 -6.4630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4650 -6.8811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3485 -5.0541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1880 7.7376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 22 1 0 0 0 0 5 6 1 0 0 0 0 5 23 1 0 0 0 0 7 10 1 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 24 1 0 0 0 0 9 59 1 0 0 0 0 10 61 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 27 1 0 0 0 0 13 26 1 0 0 0 0 13 35 1 0 0 0 0 14 62 1 0 0 0 0 15 63 1 0 0 0 0 16 64 1 0 0 0 0 17 65 1 0 0 0 0 18 21 1 0 0 0 0 18 82 1 0 0 0 0 19 28 1 0 0 0 0 19 83 1 0 0 0 0 20 29 1 0 0 0 0 20 84 1 0 0 0 0 21 1 1 1 0 0 0 22 36 1 0 0 0 0 22 61 1 1 0 0 0 23 59 1 6 0 0 0 24 85 1 6 0 0 0 25 6 1 1 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 59 1 6 0 0 0 27 60 1 6 0 0 0 28 37 1 0 0 0 0 28 66 1 6 0 0 0 29 38 1 0 0 0 0 29 67 1 6 0 0 0 30 12 1 6 0 0 0 30 36 1 0 0 0 0 30 94 1 0 0 0 0 31 14 1 1 0 0 0 31 39 1 0 0 0 0 31 86 1 0 0 0 0 32 15 1 1 0 0 0 32 40 1 0 0 0 0 32 87 1 0 0 0 0 33 16 1 1 0 0 0 33 41 1 0 0 0 0 33 88 1 0 0 0 0 34 17 1 1 0 0 0 34 49 1 0 0 0 0 34 89 1 0 0 0 0 35 60 1 0 0 0 0 35 68 2 0 0 0 0 36 60 1 6 0 0 0 37 44 1 0 0 0 0 37 69 1 1 0 0 0 38 45 1 0 0 0 0 38 70 1 1 0 0 0 39 42 1 0 0 0 0 39 71 1 6 0 0 0 40 50 1 0 0 0 0 40 72 1 6 0 0 0 41 51 1 0 0 0 0 41 73 1 6 0 0 0 42 46 1 0 0 0 0 42 74 1 1 0 0 0 43 47 1 0 0 0 0 43 49 1 0 0 0 0 43 75 1 1 0 0 0 44 54 1 0 0 0 0 44 76 1 6 0 0 0 45 55 1 0 0 0 0 45 77 1 6 0 0 0 46 53 1 0 0 0 0 46 78 1 6 0 0 0 47 56 1 0 0 0 0 47 79 1 6 0 0 0 48 50 1 0 0 0 0 48 57 1 0 0 0 0 48 80 1 6 0 0 0 49 90 1 1 0 0 0 50 91 1 1 0 0 0 51 52 1 0 0 0 0 51 92 1 1 0 0 0 52 58 1 0 0 0 0 52 93 1 6 0 0 0 53 82 1 1 0 0 0 53 86 1 0 0 0 0 54 83 1 0 0 0 0 54 91 1 1 0 0 0 55 84 1 0 0 0 0 55 92 1 1 0 0 0 56 85 1 1 0 0 0 56 89 1 0 0 0 0 57 87 1 0 0 0 0 57 93 1 1 0 0 0 58 88 1 0 0 0 0 58 90 1 1 0 0 0 59 3 1 6 0 0 0 60 4 1 6 0 0 0 61 81 1 1 0 0 0 61 94 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	11434838
ChEMBL	CHEMBL526485
ZINC

Physicochemical Properties

Molecular Weight:	1360.61
ALogP:	-10.4327
MLogP:	4.54
XLogP:	-4.929
# Rotatable Bonds:	43
Polar Surface Area:	521.43
# H-Bond Aceptor:	33
# H-Bond Donor:	19
# Rings:	11
# Heavy Atoms:	94

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