NPASS Natural Product

Natural Product: NPC224381

Natural Product ID:	NPC224381
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C74H120O37
Standard InCHIKey:	BWRRQLLLUYJSQV-ZFJJZTJOSA-N
Standard InCHI:	InChI=1S/C74H120O37/c1-27-40(79)46(85)52(91)60(102-27)100-25-36-45(84)48(87)59(110-64-54(93)49(88)56(28(2)103-64)107-63-55(94)57(34(78)24-98-63)108-61-50(89)41(80)31(75)21-96-61)67(105-36)111-68(95)74-18-16-69(3,4)20-30(74)29-10-11-38-71(7)14-13-39(70(5,6)37(71)12-15-73(38,9)72(29,8)17-19-74)106-65-53(92)47(86)44(83)35(104-65)26-101-66-58(43(82)33(77)23-99-66)109-62-51(90)42(81)32(76)22-97-62/h10,27-28,30-67,75-94H,11-26H2,1-9H3/t27-,28-,30-,31+,32+,33-,34+,35+,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-,62-,63-,64-,65-,66-,67-,71-,72+,73+,74-/m0/s1
Canonical SMILES:	O[C@@H]1[C@@H](O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)[C@@H](O[C@@H]([C@H]1O)CO[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)OC(=O)[C@@]12CCC(C[C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)O)[C@H]([C@@H]([C@H]1O)O)O)(C)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Reference
NPO20608	Gleditsia sinensis	Species	Fabaceae	Eukaryota	anomalous fruits	PMID[25442304]
NPO20608	Gleditsia sinensis	Species	Fabaceae	Eukaryota		TCM_Taiwan*
NPO20608	Gleditsia sinensis	Species	Fabaceae	Eukaryota		TM-MC*
NPO20608	Gleditsia sinensis	Species	Fabaceae	Eukaryota		TCMID*

Biological Activity

Activity Type	# Activity
Others	2

Activity Type	# Activity
Cell Line	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT75	Cell Line	U251	Homo sapiens	Activity	=	83.92	%	25442304
NPT76	Cell Line	C6	Rattus norvegicus	Activity	=	97.17	%	25442304

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 NPC224381 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	181
0.1-0.2	994
0.2-0.3	3110
0.3-0.4	6264
0.4-0.5	9179
0.5-0.6	5066
0.6-0.7	3640
0.7-0.8	1650
0.8-0.85	362
0.85-0.9	168
0.9-0.95	125
0.95-1	150

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC71065
1.0	High Similarity	NPC475160
1.0	High Similarity	NPC57484
1.0	High Similarity	NPC4328
1.0	High Similarity	NPC305981
1.0	High Similarity	NPC119592
1.0	High Similarity	NPC202828
1.0	High Similarity	NPC79643
1.0	High Similarity	NPC293330
1.0	High Similarity	NPC298034
1.0	High Similarity	NPC475140
1.0	High Similarity	NPC76972
1.0	High Similarity	NPC204414
1.0	High Similarity	NPC60557
1.0	High Similarity	NPC469782
1.0	High Similarity	NPC54636
1.0	High Similarity	NPC41061
1.0	High Similarity	NPC161717
1.0	High Similarity	NPC236638
1.0	High Similarity	NPC476068
1.0	High Similarity	NPC123199
1.0	High Similarity	NPC227551
1.0	High Similarity	NPC471550
1.0	High Similarity	NPC250247
1.0	High Similarity	NPC43550
1.0	High Similarity	NPC294453
1.0	High Similarity	NPC70809
1.0	High Similarity	NPC261506
1.0	High Similarity	NPC65105
1.0	High Similarity	NPC473714
1.0	High Similarity	NPC100639
1.0	High Similarity	NPC471385
1.0	High Similarity	NPC309907
1.0	High Similarity	NPC67857
0.9905	High Similarity	NPC166422
0.9905	High Similarity	NPC219180
0.9905	High Similarity	NPC133818
0.9905	High Similarity	NPC155410
0.9905	High Similarity	NPC309714
0.9905	High Similarity	NPC251263
0.9905	High Similarity	NPC46665
0.9905	High Similarity	NPC475287
0.9905	High Similarity	NPC174720
0.9905	High Similarity	NPC241909
0.9905	High Similarity	NPC295823
0.9905	High Similarity	NPC114304
0.9905	High Similarity	NPC473826
0.9905	High Similarity	NPC151543
0.9905	High Similarity	NPC192600
0.9905	High Similarity	NPC475467
0.9905	High Similarity	NPC323341
0.9905	High Similarity	NPC114287
0.9813	High Similarity	NPC191827
0.9813	High Similarity	NPC69811
0.9813	High Similarity	NPC475514
0.9813	High Similarity	NPC110633
0.9813	High Similarity	NPC148417
0.9813	High Similarity	NPC104137
0.9813	High Similarity	NPC220160
0.9813	High Similarity	NPC309223
0.9813	High Similarity	NPC123522
0.9813	High Similarity	NPC102505
0.9813	High Similarity	NPC286457
0.9813	High Similarity	NPC33012
0.9813	High Similarity	NPC473452
0.9813	High Similarity	NPC185466
0.9813	High Similarity	NPC8524
0.9813	High Similarity	NPC475209
0.9813	High Similarity	NPC470876
0.9813	High Similarity	NPC85154
0.9813	High Similarity	NPC136768
0.981	High Similarity	NPC104400
0.981	High Similarity	NPC104071
0.981	High Similarity	NPC473373
0.981	High Similarity	NPC101744
0.981	High Similarity	NPC475516
0.981	High Similarity	NPC471383
0.981	High Similarity	NPC139044
0.981	High Similarity	NPC109079
0.981	High Similarity	NPC79718
0.981	High Similarity	NPC475504
0.981	High Similarity	NPC10320
0.981	High Similarity	NPC276093
0.981	High Similarity	NPC257468
0.981	High Similarity	NPC469946
0.981	High Similarity	NPC102439
0.981	High Similarity	NPC324875
0.981	High Similarity	NPC292677
0.9722	High Similarity	NPC36831
0.9722	High Similarity	NPC237191
0.972	High Similarity	NPC51465
0.972	High Similarity	NPC305267
0.972	High Similarity	NPC288205
0.972	High Similarity	NPC26626
0.972	High Similarity	NPC75287
0.972	High Similarity	NPC471384
0.972	High Similarity	NPC161674
0.972	High Similarity	NPC476992
0.9717	High Similarity	NPC473343
0.9717	High Similarity	NPC134835
0.9717	High Similarity	NPC124296
0.9717	High Similarity	NPC96641
0.9717	High Similarity	NPC163183
0.9717	High Similarity	NPC150400
0.9717	High Similarity	NPC258885
0.9717	High Similarity	NPC73318
0.9714	High Similarity	NPC164419
0.9633	High Similarity	NPC471577
0.9633	High Similarity	NPC477464
0.9633	High Similarity	NPC473386
0.963	High Similarity	NPC471580
0.963	High Similarity	NPC68175
0.963	High Similarity	NPC473824
0.963	High Similarity	NPC475119
0.9626	High Similarity	NPC475486
0.9626	High Similarity	NPC164389
0.9623	High Similarity	NPC473383
0.9623	High Similarity	NPC139894
0.9619	High Similarity	NPC270667
0.9619	High Similarity	NPC279554
0.9619	High Similarity	NPC29069
0.9619	High Similarity	NPC174679
0.9619	High Similarity	NPC164194
0.9619	High Similarity	NPC127056
0.9619	High Similarity	NPC474589
0.9619	High Similarity	NPC59804
0.9619	High Similarity	NPC56713
0.9619	High Similarity	NPC136877
0.9619	High Similarity	NPC475296
0.9619	High Similarity	NPC90856
0.9545	High Similarity	NPC476991
0.9545	High Similarity	NPC268184
0.9541	High Similarity	NPC475899
0.9541	High Similarity	NPC473459
0.9537	High Similarity	NPC291903
0.9537	High Similarity	NPC37134
0.9537	High Similarity	NPC58448
0.9537	High Similarity	NPC160415
0.9528	High Similarity	NPC235841
0.9528	High Similarity	NPC179434
0.9528	High Similarity	NPC297208
0.9528	High Similarity	NPC473481
0.9528	High Similarity	NPC108748
0.9528	High Similarity	NPC30397
0.9528	High Similarity	NPC211798
0.9524	High Similarity	NPC204407
0.9524	High Similarity	NPC57362
0.9524	High Similarity	NPC237503
0.9524	High Similarity	NPC306746
0.9524	High Similarity	NPC167383
0.9459	High Similarity	NPC293031
0.9459	High Similarity	NPC275225
0.9459	High Similarity	NPC51099
0.9459	High Similarity	NPC477463
0.9459	High Similarity	NPC68767
0.9455	High Similarity	NPC135849
0.9455	High Similarity	NPC207738
0.9455	High Similarity	NPC25663
0.9455	High Similarity	NPC51564
0.945	High Similarity	NPC471547
0.945	High Similarity	NPC300419
0.945	High Similarity	NPC323359
0.9439	High Similarity	NPC256798
0.9439	High Similarity	NPC128925
0.9439	High Similarity	NPC80843
0.9439	High Similarity	NPC1046
0.9434	High Similarity	NPC68419
0.9434	High Similarity	NPC476887
0.9434	High Similarity	NPC78046
0.9434	High Similarity	NPC476886
0.9434	High Similarity	NPC7870
0.9434	High Similarity	NPC476881
0.9434	High Similarity	NPC476885
0.9434	High Similarity	NPC108709
0.9434	High Similarity	NPC476884
0.9434	High Similarity	NPC199457
0.9434	High Similarity	NPC476882
0.9434	High Similarity	NPC102914
0.9434	High Similarity	NPC476880
0.9434	High Similarity	NPC75747
0.9434	High Similarity	NPC476883
0.9434	High Similarity	NPC110139
0.9434	High Similarity	NPC269095
0.9434	High Similarity	NPC274507
0.9429	High Similarity	NPC28198
0.9429	High Similarity	NPC284807
0.9429	High Similarity	NPC177246
0.9429	High Similarity	NPC476123
0.9369	High Similarity	NPC142151
0.9369	High Similarity	NPC37860
0.9369	High Similarity	NPC144644
0.9369	High Similarity	NPC110385
0.9369	High Similarity	NPC267694
0.9369	High Similarity	NPC153673
0.9364	High Similarity	NPC105800
0.9364	High Similarity	NPC109588
0.9364	High Similarity	NPC471548
0.9364	High Similarity	NPC232237
0.9364	High Similarity	NPC470514
0.9364	High Similarity	NPC470513

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC224381 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	186
0.1-0.2	1554
0.2-0.3	3790
0.3-0.4	2377
0.4-0.5	734
0.5-0.6	312
0.6-0.7	169
0.7-0.8	35
0.8-0.85	1
0.85-0.9	3
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8793	High Similarity	NPD8328	Phase 3
0.8636	High Similarity	NPD8132	Clinical (unspecified phase)
0.8596	High Similarity	NPD8295	Clinical (unspecified phase)
0.8496	Intermediate Similarity	NPD8133	Approved
0.7965	Intermediate Similarity	NPD6412	Phase 2
0.7917	Intermediate Similarity	NPD8377	Approved
0.7917	Intermediate Similarity	NPD8294	Approved
0.7895	Intermediate Similarity	NPD6686	Approved
0.7851	Intermediate Similarity	NPD8296	Approved
0.7851	Intermediate Similarity	NPD8335	Approved
0.7851	Intermediate Similarity	NPD8380	Approved
0.7851	Intermediate Similarity	NPD8379	Approved
0.7851	Intermediate Similarity	NPD8378	Approved
0.7778	Intermediate Similarity	NPD7748	Approved
0.7742	Intermediate Similarity	NPD7507	Approved
0.7727	Intermediate Similarity	NPD7902	Approved
0.7705	Intermediate Similarity	NPD8517	Approved
0.7705	Intermediate Similarity	NPD8515	Approved
0.7705	Intermediate Similarity	NPD8516	Approved
0.7705	Intermediate Similarity	NPD8033	Approved
0.7593	Intermediate Similarity	NPD7515	Phase 2
0.7561	Intermediate Similarity	NPD8513	Phase 3
0.7559	Intermediate Similarity	NPD7319	Approved
0.748	Intermediate Similarity	NPD7736	Approved
0.7459	Intermediate Similarity	NPD7328	Approved
0.7459	Intermediate Similarity	NPD7327	Approved
0.7455	Intermediate Similarity	NPD7901	Clinical (unspecified phase)
0.7455	Intermediate Similarity	NPD7900	Approved
0.7398	Intermediate Similarity	NPD7516	Approved
0.7395	Intermediate Similarity	NPD8413	Clinical (unspecified phase)
0.7328	Intermediate Similarity	NPD8170	Clinical (unspecified phase)
0.728	Intermediate Similarity	NPD7503	Approved
0.7266	Intermediate Similarity	NPD8293	Discontinued
0.7117	Intermediate Similarity	NPD8035	Phase 2
0.7117	Intermediate Similarity	NPD8034	Phase 2
0.7087	Intermediate Similarity	NPD6370	Approved
0.7049	Intermediate Similarity	NPD6882	Approved
0.7049	Intermediate Similarity	NPD8297	Approved
0.7043	Intermediate Similarity	NPD7638	Approved
0.6983	Remote Similarity	NPD7639	Approved
0.6983	Remote Similarity	NPD7640	Approved
0.6977	Remote Similarity	NPD7492	Approved
0.696	Remote Similarity	NPD6009	Approved
0.6952	Remote Similarity	NPD7645	Phase 2
0.6942	Remote Similarity	NPD4061	Clinical (unspecified phase)
0.6929	Remote Similarity	NPD6054	Approved
0.6929	Remote Similarity	NPD6319	Approved
0.6929	Remote Similarity	NPD6059	Approved
0.6923	Remote Similarity	NPD6616	Approved
0.6903	Remote Similarity	NPD6399	Phase 3
0.6903	Remote Similarity	NPD8171	Discontinued
0.6899	Remote Similarity	NPD6067	Discontinued
0.6881	Remote Similarity	NPD7520	Clinical (unspecified phase)
0.687	Remote Similarity	NPD7078	Approved
0.686	Remote Similarity	NPD5345	Clinical (unspecified phase)
0.6855	Remote Similarity	NPD4632	Approved
0.6833	Remote Similarity	NPD6675	Approved
0.6833	Remote Similarity	NPD5739	Approved
0.6833	Remote Similarity	NPD7128	Approved
0.6833	Remote Similarity	NPD6402	Approved
0.6803	Remote Similarity	NPD6372	Approved
0.6803	Remote Similarity	NPD6373	Approved
0.6748	Remote Similarity	NPD5955	Clinical (unspecified phase)
0.6744	Remote Similarity	NPD6015	Approved
0.6744	Remote Similarity	NPD6016	Approved
0.6721	Remote Similarity	NPD6899	Approved
0.6721	Remote Similarity	NPD6881	Approved
0.6721	Remote Similarity	NPD7320	Approved
0.6694	Remote Similarity	NPD6649	Approved
0.6694	Remote Similarity	NPD6650	Approved
0.6694	Remote Similarity	NPD8130	Phase 1
0.6693	Remote Similarity	NPD7115	Discovery
0.6692	Remote Similarity	NPD5988	Approved
0.6691	Remote Similarity	NPD8450	Suspended
0.6667	Remote Similarity	NPD6411	Approved
0.6639	Remote Similarity	NPD5697	Approved
0.6639	Remote Similarity	NPD5701	Approved
0.6618	Remote Similarity	NPD8449	Approved
0.6617	Remote Similarity	NPD8074	Phase 3
0.6613	Remote Similarity	NPD6883	Approved
0.6613	Remote Similarity	NPD7290	Approved
0.6613	Remote Similarity	NPD7102	Approved
0.6579	Remote Similarity	NPD6698	Approved
0.6579	Remote Similarity	NPD46	Approved
0.656	Remote Similarity	NPD6617	Approved
0.656	Remote Similarity	NPD6869	Approved
0.656	Remote Similarity	NPD6847	Approved
0.6549	Remote Similarity	NPD7513	Clinical (unspecified phase)
0.6532	Remote Similarity	NPD6014	Approved
0.6532	Remote Similarity	NPD6012	Approved
0.6532	Remote Similarity	NPD6013	Approved
0.6525	Remote Similarity	NPD6084	Phase 2
0.6525	Remote Similarity	NPD6083	Phase 2
0.6518	Remote Similarity	NPD3618	Phase 1
0.6515	Remote Similarity	NPD7604	Phase 2
0.6504	Remote Similarity	NPD5954	Clinical (unspecified phase)
0.6491	Remote Similarity	NPD5328	Approved
0.6491	Remote Similarity	NPD5764	Clinical (unspecified phase)
0.6491	Remote Similarity	NPD6101	Approved
0.6489	Remote Similarity	NPD5983	Phase 2
0.6486	Remote Similarity	NPD4786	Approved
0.6471	Remote Similarity	NPD4225	Approved
0.646	Remote Similarity	NPD3573	Approved
0.6455	Remote Similarity	NPD3667	Approved
0.6452	Remote Similarity	NPD6011	Approved
0.6446	Remote Similarity	NPD7632	Discontinued
0.6444	Remote Similarity	NPD6033	Approved
0.6429	Remote Similarity	NPD6401	Clinical (unspecified phase)
0.6423	Remote Similarity	NPD6008	Approved
0.6418	Remote Similarity	NPD6336	Discontinued
0.6396	Remote Similarity	NPD3670	Clinical (unspecified phase)
0.6396	Remote Similarity	NPD3669	Approved
0.6387	Remote Similarity	NPD4755	Approved
0.6379	Remote Similarity	NPD7983	Approved
0.6379	Remote Similarity	NPD6079	Approved
0.6372	Remote Similarity	NPD5330	Approved
0.6372	Remote Similarity	NPD7521	Approved
0.6372	Remote Similarity	NPD7146	Approved
0.6372	Remote Similarity	NPD6684	Approved
0.6372	Remote Similarity	NPD7334	Approved
0.6372	Remote Similarity	NPD6409	Approved
0.6364	Remote Similarity	NPD6921	Approved
0.6357	Remote Similarity	NPD6940	Discontinued
0.6349	Remote Similarity	NPD4634	Approved
0.6348	Remote Similarity	NPD7285	Clinical (unspecified phase)
0.6333	Remote Similarity	NPD8029	Clinical (unspecified phase)
0.6325	Remote Similarity	NPD5778	Approved
0.6325	Remote Similarity	NPD4202	Approved
0.6325	Remote Similarity	NPD5779	Approved
0.6281	Remote Similarity	NPD4700	Approved
0.6281	Remote Similarity	NPD4696	Approved
0.6281	Remote Similarity	NPD5286	Approved
0.6281	Remote Similarity	NPD5285	Approved
0.6273	Remote Similarity	NPD7525	Registered
0.6261	Remote Similarity	NPD6672	Approved
0.6261	Remote Similarity	NPD6903	Approved
0.6261	Remote Similarity	NPD5737	Approved
0.6259	Remote Similarity	NPD7625	Phase 1
0.6239	Remote Similarity	NPD6697	Approved
0.6239	Remote Similarity	NPD6115	Approved
0.6239	Remote Similarity	NPD6114	Approved
0.6239	Remote Similarity	NPD6118	Approved
0.6231	Remote Similarity	NPD6274	Approved
0.6218	Remote Similarity	NPD5695	Phase 3
0.6216	Remote Similarity	NPD1779	Approved
0.6216	Remote Similarity	NPD1780	Approved
0.6212	Remote Similarity	NPD7101	Approved
0.6212	Remote Similarity	NPD7100	Approved
0.6204	Remote Similarity	NPD8337	Approved
0.6204	Remote Similarity	NPD8336	Approved
0.6198	Remote Similarity	NPD5696	Approved
0.6195	Remote Similarity	NPD3666	Approved
0.6195	Remote Similarity	NPD3665	Phase 1
0.6195	Remote Similarity	NPD3133	Approved
0.6183	Remote Similarity	NPD8137	Clinical (unspecified phase)
0.6179	Remote Similarity	NPD4633	Approved
0.6179	Remote Similarity	NPD5211	Phase 2
0.6179	Remote Similarity	NPD5225	Approved
0.6179	Remote Similarity	NPD5224	Approved
0.6179	Remote Similarity	NPD5226	Approved
0.6167	Remote Similarity	NPD5221	Approved
0.6167	Remote Similarity	NPD4697	Phase 3
0.6167	Remote Similarity	NPD5220	Clinical (unspecified phase)
0.6167	Remote Similarity	NPD5222	Approved
0.616	Remote Similarity	NPD4768	Approved
0.616	Remote Similarity	NPD4767	Approved
0.6147	Remote Similarity	NPD6116	Phase 1
0.6136	Remote Similarity	NPD6335	Approved
0.6131	Remote Similarity	NPD8448	Approved
0.6129	Remote Similarity	NPD5175	Approved
0.6129	Remote Similarity	NPD5174	Approved
0.6119	Remote Similarity	NPD6909	Approved
0.6119	Remote Similarity	NPD6908	Approved
0.6116	Remote Similarity	NPD5173	Approved
0.6115	Remote Similarity	NPD8392	Approved
0.6115	Remote Similarity	NPD8390	Approved
0.6115	Remote Similarity	NPD8391	Approved
0.6107	Remote Similarity	NPD6868	Approved
0.6103	Remote Similarity	NPD8299	Approved
0.6103	Remote Similarity	NPD8340	Approved
0.6103	Remote Similarity	NPD8342	Approved
0.6103	Remote Similarity	NPD8341	Approved
0.6098	Remote Similarity	NPD5223	Approved
0.6098	Remote Similarity	NPD5344	Discontinued
0.6083	Remote Similarity	NPD6356	Clinical (unspecified phase)
0.608	Remote Similarity	NPD5141	Approved
0.6068	Remote Similarity	NPD4753	Phase 2
0.6063	Remote Similarity	NPD4730	Approved
0.6063	Remote Similarity	NPD4729	Approved
0.6061	Remote Similarity	NPD6317	Approved
0.6058	Remote Similarity	NPD8451	Approved
0.6055	Remote Similarity	NPD6117	Approved
0.6053	Remote Similarity	NPD3668	Phase 3
0.6033	Remote Similarity	NPD7614	Phase 1
0.6033	Remote Similarity	NPD7839	Suspended
0.6033	Remote Similarity	NPD7732	Phase 3
0.6029	Remote Similarity	NPD7830	Approved
0.6029	Remote Similarity	NPD7829	Approved
0.6028	Remote Similarity	NPD8338	Approved
0.6017	Remote Similarity	NPD7838	Discovery

Structure

CID224381 OpenBabel06191716022D 111123 0 0 1 0 0 0 0 0999 V2000 -2.0539 -10.6409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9368 -1.8985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2141 -4.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7100 -3.9677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4960 3.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9919 2.9758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7181 0.9919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7181 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8590 -0.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7181 -0.9919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7181 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8590 1.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7181 2.9758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7181 1.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8590 0.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8590 -4.4637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8590 -1.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.9677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8590 -2.4798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7181 -2.9758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9154 -0.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0133 0.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7314 4.4637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5963 -1.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6446 -6.6204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2952 4.4637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7553 -9.9395 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9786 -1.6418 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8590 -1.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8590 -2.4798 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.6168 0.1369 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1542 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7314 3.4718 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.2977 -0.7524 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4362 4.9597 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3879 -5.6623 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 1.9839 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8590 0.4960 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8590 3.4718 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7134 -10.1962 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.3601 1.0950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2952 0.4960 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8723 2.9758 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4362 5.9516 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0893 -4.9609 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4148 -9.4948 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5771 6.4476 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8325 -4.0027 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7638 -0.4269 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.4019 1.3518 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2952 1.4879 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1581 -8.5367 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7181 5.9516 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0623 -1.1283 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.0828 0.4624 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7219 -0.6837 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.0410 0.2057 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0133 3.4718 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8744 -3.7460 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1999 -8.2800 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.7005 0.6504 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1542 1.9839 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3814 -0.2390 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3191 -2.0865 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7181 4.9597 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0133 4.4637 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1730 -4.4474 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9581 -3.2325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7181 -3.9677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.9758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8590 1.4879 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 -0.9919 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -2.9758 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.5749 -0.1198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1542 -0.9919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5904 2.9758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2558 -1.0092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9701 -11.1544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.0615 1.7964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4362 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8723 1.9839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2952 6.4476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0474 -5.2176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3729 -9.7516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5771 7.4395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5339 -3.3013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5070 0.5312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1452 2.3099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4362 1.9839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8595 -7.8353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8590 6.4476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1042 -0.8716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8261 1.4206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6595 -2.5311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9572 -0.3078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0133 1.4879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6382 -1.1971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8723 4.9597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9432 -7.3218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1542 4.9597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4985 -8.9814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2772 -2.3432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5771 4.4637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4297 -5.4055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8590 4.4637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4233 0.0178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7424 0.9071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1542 2.9758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6177 -2.7879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2149 -4.1907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 69 1 0 0 0 0 4 69 1 0 0 0 0 5 70 1 0 0 0 0 6 70 1 0 0 0 0 8 72 1 0 0 0 0 10 11 1 0 0 0 0 10 29 2 0 0 0 0 11 38 1 0 0 0 0 12 15 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 14 71 1 0 0 0 0 15 73 1 0 0 0 0 16 18 1 0 0 0 0 16 69 1 0 0 0 0 17 19 1 0 0 0 0 17 72 1 0 0 0 0 18 74 1 0 0 0 0 19 74 1 0 0 0 0 20 30 1 0 0 0 0 20 69 1 0 0 0 0 21 31 1 0 0 0 0 21 96 1 0 0 0 0 22 32 1 0 0 0 0 22 97 1 0 0 0 0 23 33 1 0 0 0 0 23 99 1 0 0 0 0 24 34 1 0 0 0 0 24 98 1 0 0 0 0 25100 1 0 0 0 0 26101 1 0 0 0 0 27 1 1 1 0 0 0 27 40 1 0 0 0 0 27102 1 0 0 0 0 28 2 1 1 0 0 0 28 56 1 0 0 0 0 28103 1 0 0 0 0 29 30 1 0 0 0 0 29 72 1 0 0 0 0 30 74 1 6 0 0 0 31 41 1 0 0 0 0 31 75 1 1 0 0 0 32 42 1 0 0 0 0 32 76 1 1 0 0 0 33 43 1 0 0 0 0 33 77 1 6 0 0 0 34 57 1 0 0 0 0 34 78 1 1 0 0 0 35 26 1 1 0 0 0 35 44 1 0 0 0 0 35104 1 0 0 0 0 36 25 1 6 0 0 0 36 45 1 0 0 0 0 36105 1 0 0 0 0 37 70 1 0 0 0 0 37 71 1 1 0 0 0 38 71 1 1 0 0 0 38 73 1 0 0 0 0 39 70 1 0 0 0 0 39106 1 1 0 0 0 40 46 1 0 0 0 0 40 79 1 6 0 0 0 41 50 1 0 0 0 0 41 80 1 6 0 0 0 42 51 1 0 0 0 0 42 81 1 6 0 0 0 43 58 1 0 0 0 0 43 82 1 6 0 0 0 44 47 1 0 0 0 0 44 83 1 6 0 0 0 45 48 1 0 0 0 0 45 84 1 1 0 0 0 46 52 1 0 0 0 0 46 85 1 1 0 0 0 47 53 1 0 0 0 0 47 86 1 1 0 0 0 48 59 1 0 0 0 0 48 87 1 6 0 0 0 49 54 1 0 0 0 0 49 56 1 0 0 0 0 49 88 1 1 0 0 0 50 61 1 0 0 0 0 50 89 1 1 0 0 0 51 62 1 0 0 0 0 51 90 1 1 0 0 0 52 60 1 0 0 0 0 52 91 1 1 0 0 0 53 65 1 0 0 0 0 53 92 1 6 0 0 0 54 64 1 0 0 0 0 54 93 1 1 0 0 0 55 57 1 0 0 0 0 55 63 1 0 0 0 0 55 94 1 1 0 0 0 56107 1 6 0 0 0 57108 1 6 0 0 0 58 66 1 0 0 0 0 58109 1 1 0 0 0 59 67 1 0 0 0 0 59110 1 1 0 0 0 60100 1 6 0 0 0 60102 1 0 0 0 0 61 96 1 0 0 0 0 61108 1 6 0 0 0 62 97 1 0 0 0 0 62109 1 6 0 0 0 63 98 1 0 0 0 0 63107 1 6 0 0 0 64103 1 0 0 0 0 64110 1 6 0 0 0 65104 1 0 0 0 0 65106 1 1 0 0 0 66 99 1 0 0 0 0 66101 1 6 0 0 0 67105 1 0 0 0 0 67111 1 6 0 0 0 68 95 2 0 0 0 0 68111 1 0 0 0 0 71 7 1 1 0 0 0 72 73 1 1 0 0 0 73 9 1 1 0 0 0 74 68 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL3357153
ZINC

Physicochemical Properties

Molecular Weight:	1600.75
ALogP:	-8.9601
MLogP:	5.53
XLogP:	-0.635
# Rotatable Bonds:	48
Polar Surface Area:	569.35
# H-Bond Aceptor:	37
# H-Bond Donor:	20
# Rings:	13
# Heavy Atoms:	111

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Structure MOL file
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