NPASS Natural Product

Natural Product: NPC229962

Natural Product ID:	NPC229962
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C50H74O21
Standard InCHIKey:	QGHYZIGIDBYYEF-KMGIEHSSSA-N
Standard InCHI:	InChI=1S/C50H74O21/c1-19-17-62-50(44(60)39(19)69-45-38(59)37(58)35(56)21(3)63-45)20(2)34-32(71-50)16-30-28-11-10-26-14-27(54)15-33(49(26,9)29(28)12-13-48(30,34)8)68-46-41(36(57)31(55)18-61-46)70-47-43(67-25(7)53)42(66-24(6)52)40(22(4)64-47)65-23(5)51/h10,20-22,27-47,54-60H,1,11-18H2,2-9H3/t20-,21+,22-,27+,28+,29-,30-,31-,32-,33+,34-,35-,36-,37-,38+,39-,40-,41+,42+,43+,44-,45-,46-,47-,48-,49-,50-/m0/s1
Canonical SMILES:	CC(=O)O[C@H]1[C@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O)O[C@@H]2C[C@H](O)CC3=CC[C@@H]4[C@@H]([C@@]23C)CC[C@]2([C@H]4C[C@H]3[C@@H]2[C@H](C)[C@@]2(O3)OCC(=C)[C@@H]([C@@H]2O)O[C@@H]2O[C@H](C)[C@@H]([C@@H]([C@H]2O)O)O)C)O[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO8452	Dracaena angustifolia	Species	Asparagaceae	Eukaryota	roots and rhizomes			PMID[11575942]

Biological Activity

Activity Type	# Activity
IC50	3

Activity Type	# Activity
Cell Line	1
Others	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	=	30200	nM	15270564
NPT2	Others	Unspecified		IC50	=	20900	nM	PubChem BioAssay data set
NPT453	Cell Line	HT-1080	Homo sapiens	IC50	=	3800	nM	PubChem BioAssay data set

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 NPC229962 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	171
0.1-0.2	1049
0.2-0.3	3282
0.3-0.4	6964
0.4-0.5	8758
0.5-0.6	5224
0.6-0.7	3331
0.7-0.8	1435
0.8-0.85	448
0.85-0.9	140
0.9-0.95	68
0.95-1	19

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC195560
0.9909	High Similarity	NPC207243
0.9909	High Similarity	NPC198325
0.9909	High Similarity	NPC233391
0.9909	High Similarity	NPC50689
0.9818	High Similarity	NPC473633
0.9818	High Similarity	NPC476085
0.9732	High Similarity	NPC43842
0.9727	High Similarity	NPC160888
0.9727	High Similarity	NPC475403
0.9725	High Similarity	NPC63609
0.9646	High Similarity	NPC257207
0.9646	High Similarity	NPC202261
0.9646	High Similarity	NPC295133
0.9646	High Similarity	NPC106589
0.9636	High Similarity	NPC477807
0.9633	High Similarity	NPC11548
0.9545	High Similarity	NPC477029
0.9545	High Similarity	NPC477030
0.9455	High Similarity	NPC477808
0.945	High Similarity	NPC42171
0.945	High Similarity	NPC112274
0.9375	High Similarity	NPC475357
0.9369	High Similarity	NPC477031
0.9364	High Similarity	NPC51154
0.9358	High Similarity	NPC294129
0.9358	High Similarity	NPC475247
0.9358	High Similarity	NPC13190
0.9196	High Similarity	NPC148965
0.9182	High Similarity	NPC470748
0.9174	High Similarity	NPC73243
0.9174	High Similarity	NPC477026
0.9174	High Similarity	NPC232054
0.9174	High Similarity	NPC22779
0.9174	High Similarity	NPC224098
0.9174	High Similarity	NPC218571
0.9174	High Similarity	NPC70204
0.9174	High Similarity	NPC194207
0.9174	High Similarity	NPC84956
0.9174	High Similarity	NPC102016
0.9174	High Similarity	NPC300557
0.9174	High Similarity	NPC309278
0.9174	High Similarity	NPC477809
0.9174	High Similarity	NPC475333
0.9174	High Similarity	NPC171073
0.9174	High Similarity	NPC306131
0.9174	High Similarity	NPC477027
0.9174	High Similarity	NPC95051
0.9174	High Similarity	NPC46190
0.9174	High Similarity	NPC470433
0.9174	High Similarity	NPC475670
0.9174	High Similarity	NPC6806
0.9174	High Similarity	NPC150372
0.9174	High Similarity	NPC244086
0.9174	High Similarity	NPC208383
0.9174	High Similarity	NPC248746
0.9174	High Similarity	NPC249265
0.9174	High Similarity	NPC475550
0.9138	High Similarity	NPC208193
0.9138	High Similarity	NPC308262
0.9138	High Similarity	NPC117445
0.9091	High Similarity	NPC477811
0.9091	High Similarity	NPC222202
0.9091	High Similarity	NPC23808
0.9091	High Similarity	NPC224314
0.9091	High Similarity	NPC269297
0.9091	High Similarity	NPC87998
0.9083	High Similarity	NPC476541
0.9083	High Similarity	NPC476538
0.9083	High Similarity	NPC98696
0.9083	High Similarity	NPC476539
0.9083	High Similarity	NPC476540
0.9083	High Similarity	NPC295980
0.9052	High Similarity	NPC74259
0.9052	High Similarity	NPC474423
0.9043	High Similarity	NPC473566
0.9043	High Similarity	NPC475358
0.9027	High Similarity	NPC146652
0.9018	High Similarity	NPC469347
0.9018	High Similarity	NPC144068
0.9018	High Similarity	NPC469348
0.9009	High Similarity	NPC477028
0.9009	High Similarity	NPC124677
0.9009	High Similarity	NPC114188
0.9009	High Similarity	NPC13193
0.9009	High Similarity	NPC477032
0.9009	High Similarity	NPC476547
0.8991	High Similarity	NPC470432
0.8991	High Similarity	NPC283829
0.8991	High Similarity	NPC305423
0.8991	High Similarity	NPC14704
0.8991	High Similarity	NPC94272
0.8991	High Similarity	NPC230507
0.8991	High Similarity	NPC113044
0.8991	High Similarity	NPC161676
0.8966	High Similarity	NPC475419
0.8966	High Similarity	NPC120390
0.8966	High Similarity	NPC173555
0.8966	High Similarity	NPC314535
0.8966	High Similarity	NPC474908
0.8966	High Similarity	NPC475590
0.8947	High Similarity	NPC20979
0.8938	High Similarity	NPC477810
0.8929	High Similarity	NPC31896
0.8929	High Similarity	NPC210569
0.8929	High Similarity	NPC263359
0.8929	High Similarity	NPC244431
0.8929	High Similarity	NPC32361
0.8919	High Similarity	NPC141433
0.8919	High Similarity	NPC247037
0.8899	High Similarity	NPC181845
0.8899	High Similarity	NPC473476
0.8899	High Similarity	NPC473923
0.8889	High Similarity	NPC264336
0.8889	High Similarity	NPC193893
0.8879	High Similarity	NPC72260
0.8879	High Similarity	NPC475629
0.8879	High Similarity	NPC475556
0.8879	High Similarity	NPC107607
0.887	High Similarity	NPC10366
0.887	High Similarity	NPC218093
0.886	High Similarity	NPC207637
0.885	High Similarity	NPC79900
0.8839	High Similarity	NPC197231
0.8829	High Similarity	NPC157530
0.8829	High Similarity	NPC40440
0.8829	High Similarity	NPC42482
0.8829	High Similarity	NPC14630
0.8829	High Similarity	NPC250089
0.8818	High Similarity	NPC226642
0.8814	High Similarity	NPC256983
0.8803	High Similarity	NPC475219
0.8803	High Similarity	NPC231518
0.8793	High Similarity	NPC291820
0.8793	High Similarity	NPC236973
0.8793	High Similarity	NPC469756
0.8793	High Similarity	NPC32177
0.8793	High Similarity	NPC292467
0.8793	High Similarity	NPC30483
0.8793	High Similarity	NPC81222
0.8793	High Similarity	NPC470897
0.8793	High Similarity	NPC55532
0.8783	High Similarity	NPC100048
0.8783	High Similarity	NPC203862
0.8783	High Similarity	NPC476690
0.8772	High Similarity	NPC167183
0.8772	High Similarity	NPC32707
0.8761	High Similarity	NPC254255
0.8761	High Similarity	NPC308140
0.8761	High Similarity	NPC19888
0.8739	High Similarity	NPC51172
0.8739	High Similarity	NPC125324
0.8739	High Similarity	NPC49032
0.8727	High Similarity	NPC309448
0.8727	High Similarity	NPC242748
0.8718	High Similarity	NPC475136
0.8718	High Similarity	NPC135369
0.8718	High Similarity	NPC474466
0.8696	High Similarity	NPC212660
0.8684	High Similarity	NPC307642
0.8684	High Similarity	NPC476693
0.8684	High Similarity	NPC476546
0.8673	High Similarity	NPC65167
0.8661	High Similarity	NPC151134
0.8661	High Similarity	NPC302057
0.8649	High Similarity	NPC234160
0.8649	High Similarity	NPC473469
0.8649	High Similarity	NPC190395
0.8644	High Similarity	NPC476543
0.8644	High Similarity	NPC249553
0.8644	High Similarity	NPC40749
0.8644	High Similarity	NPC475182
0.8644	High Similarity	NPC182900
0.8644	High Similarity	NPC476544
0.8644	High Similarity	NPC476545
0.8636	High Similarity	NPC93352
0.8632	High Similarity	NPC329905
0.8632	High Similarity	NPC44899
0.8632	High Similarity	NPC304260
0.8632	High Similarity	NPC29639
0.8632	High Similarity	NPC5883
0.8621	High Similarity	NPC87250
0.8621	High Similarity	NPC84987
0.8621	High Similarity	NPC309034
0.8621	High Similarity	NPC471354
0.8621	High Similarity	NPC244402
0.8621	High Similarity	NPC34390
0.8621	High Similarity	NPC196429
0.8621	High Similarity	NPC77319
0.8621	High Similarity	NPC142066
0.8621	High Similarity	NPC474418
0.8621	High Similarity	NPC158344
0.8621	High Similarity	NPC471351
0.8621	High Similarity	NPC27507
0.8621	High Similarity	NPC50305
0.8621	High Similarity	NPC93883
0.8621	High Similarity	NPC157376
0.8621	High Similarity	NPC99728
0.8621	High Similarity	NPC471353
0.8621	High Similarity	NPC471355

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC229962 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	172
0.1-0.2	1469
0.2-0.3	4025
0.3-0.4	2373
0.4-0.5	645
0.5-0.6	311
0.6-0.7	130
0.7-0.8	23
0.8-0.85	3
0.85-0.9	10
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8966	High Similarity	NPD8335	Approved
0.8966	High Similarity	NPD8380	Approved
0.8966	High Similarity	NPD8379	Approved
0.8966	High Similarity	NPD8378	Approved
0.8966	High Similarity	NPD8296	Approved
0.8879	High Similarity	NPD8377	Approved
0.8879	High Similarity	NPD8294	Approved
0.8803	High Similarity	NPD8033	Approved
0.8547	High Similarity	NPD7327	Approved
0.8547	High Similarity	NPD7328	Approved
0.8475	Intermediate Similarity	NPD7516	Approved
0.8205	Intermediate Similarity	NPD8133	Approved
0.8182	Intermediate Similarity	NPD7503	Approved
0.792	Intermediate Similarity	NPD7507	Approved
0.7874	Intermediate Similarity	NPD7319	Approved
0.7692	Intermediate Similarity	NPD6412	Phase 2
0.7634	Intermediate Similarity	NPD8450	Suspended
0.7568	Intermediate Similarity	NPD8171	Discontinued
0.7557	Intermediate Similarity	NPD8449	Approved
0.7479	Intermediate Similarity	NPD6686	Approved
0.746	Intermediate Similarity	NPD8516	Approved
0.746	Intermediate Similarity	NPD8515	Approved
0.746	Intermediate Similarity	NPD8517	Approved
0.7417	Intermediate Similarity	NPD8132	Clinical (unspecified phase)
0.7385	Intermediate Similarity	NPD7736	Approved
0.7344	Intermediate Similarity	NPD8328	Phase 3
0.7323	Intermediate Similarity	NPD8513	Phase 3
0.7308	Intermediate Similarity	NPD8293	Discontinued
0.728	Intermediate Similarity	NPD8295	Clinical (unspecified phase)
0.7227	Intermediate Similarity	NPD8170	Clinical (unspecified phase)
0.7154	Intermediate Similarity	NPD8413	Clinical (unspecified phase)
0.7132	Intermediate Similarity	NPD6370	Approved
0.7094	Intermediate Similarity	NPD7638	Approved
0.7034	Intermediate Similarity	NPD7640	Approved
0.7034	Intermediate Similarity	NPD7639	Approved
0.7023	Intermediate Similarity	NPD7492	Approved
0.6993	Remote Similarity	NPD7625	Phase 1
0.6977	Remote Similarity	NPD6059	Approved
0.6977	Remote Similarity	NPD6054	Approved
0.697	Remote Similarity	NPD6616	Approved
0.6917	Remote Similarity	NPD7078	Approved
0.6825	Remote Similarity	NPD8297	Approved
0.6825	Remote Similarity	NPD6882	Approved
0.6818	Remote Similarity	NPD6067	Discontinued
0.6794	Remote Similarity	NPD6016	Approved
0.6794	Remote Similarity	NPD6015	Approved
0.6744	Remote Similarity	NPD7115	Discovery
0.6744	Remote Similarity	NPD6009	Approved
0.6742	Remote Similarity	NPD5988	Approved
0.6718	Remote Similarity	NPD6319	Approved
0.6696	Remote Similarity	NPD6051	Approved
0.6667	Remote Similarity	NPD7524	Approved
0.6667	Remote Similarity	NPD6399	Phase 3
0.6667	Remote Similarity	NPD4225	Approved
0.6641	Remote Similarity	NPD4632	Approved
0.664	Remote Similarity	NPD7320	Approved
0.6613	Remote Similarity	NPD6008	Approved
0.6613	Remote Similarity	NPD6675	Approved
0.6613	Remote Similarity	NPD6402	Approved
0.6613	Remote Similarity	NPD5739	Approved
0.6613	Remote Similarity	NPD7128	Approved
0.6587	Remote Similarity	NPD6372	Approved
0.6587	Remote Similarity	NPD4061	Clinical (unspecified phase)
0.6587	Remote Similarity	NPD6373	Approved
0.6562	Remote Similarity	NPD6053	Discontinued
0.6549	Remote Similarity	NPD7338	Clinical (unspecified phase)
0.6508	Remote Similarity	NPD6899	Approved
0.6508	Remote Similarity	NPD6881	Approved
0.6504	Remote Similarity	NPD7632	Discontinued
0.6496	Remote Similarity	NPD6033	Approved
0.6486	Remote Similarity	NPD6928	Phase 2
0.6484	Remote Similarity	NPD8130	Phase 1
0.6484	Remote Similarity	NPD6649	Approved
0.6484	Remote Similarity	NPD6650	Approved
0.646	Remote Similarity	NPD6695	Phase 3
0.6446	Remote Similarity	NPD6084	Phase 2
0.6446	Remote Similarity	NPD6083	Phase 2
0.6441	Remote Similarity	NPD7637	Suspended
0.6429	Remote Similarity	NPD5701	Approved
0.6429	Remote Similarity	NPD5697	Approved
0.6423	Remote Similarity	NPD5344	Discontinued
0.6423	Remote Similarity	NPD8074	Phase 3
0.6422	Remote Similarity	NPD3701	Clinical (unspecified phase)
0.6406	Remote Similarity	NPD7102	Approved
0.6406	Remote Similarity	NPD6883	Approved
0.6406	Remote Similarity	NPD5955	Clinical (unspecified phase)
0.6406	Remote Similarity	NPD7290	Approved
0.6393	Remote Similarity	NPD8029	Clinical (unspecified phase)
0.6379	Remote Similarity	NPD4751	Clinical (unspecified phase)
0.6379	Remote Similarity	NPD7750	Discontinued
0.6378	Remote Similarity	NPD5345	Clinical (unspecified phase)
0.6357	Remote Similarity	NPD6847	Approved
0.6357	Remote Similarity	NPD6869	Approved
0.6357	Remote Similarity	NPD6617	Approved
0.6339	Remote Similarity	NPD7525	Registered
0.6333	Remote Similarity	NPD7748	Approved
0.633	Remote Similarity	NPD7339	Approved
0.633	Remote Similarity	NPD6942	Approved
0.6328	Remote Similarity	NPD6012	Approved
0.6328	Remote Similarity	NPD6013	Approved
0.6328	Remote Similarity	NPD6014	Approved
0.6324	Remote Similarity	NPD7604	Phase 2
0.6311	Remote Similarity	NPD7902	Approved
0.6303	Remote Similarity	NPD8034	Phase 2
0.6303	Remote Similarity	NPD8035	Phase 2
0.6299	Remote Similarity	NPD7899	Clinical (unspecified phase)
0.6296	Remote Similarity	NPD5983	Phase 2
0.629	Remote Similarity	NPD4159	Approved
0.6261	Remote Similarity	NPD4786	Approved
0.6261	Remote Similarity	NPD6400	Clinical (unspecified phase)
0.625	Remote Similarity	NPD6011	Approved
0.625	Remote Similarity	NPD6929	Approved
0.625	Remote Similarity	NPD7645	Phase 2
0.6232	Remote Similarity	NPD6336	Discontinued
0.6231	Remote Similarity	NPD6401	Clinical (unspecified phase)
0.6218	Remote Similarity	NPD6698	Approved
0.6218	Remote Similarity	NPD46	Approved
0.6218	Remote Similarity	NPD7838	Discovery
0.6195	Remote Similarity	NPD6931	Approved
0.6195	Remote Similarity	NPD6930	Phase 2
0.6186	Remote Similarity	NPD6903	Approved
0.6186	Remote Similarity	NPD7513	Clinical (unspecified phase)
0.6179	Remote Similarity	NPD4755	Approved
0.6172	Remote Similarity	NPD5954	Clinical (unspecified phase)
0.617	Remote Similarity	NPD5956	Approved
0.6167	Remote Similarity	NPD7515	Phase 2
0.6154	Remote Similarity	NPD7521	Approved
0.6154	Remote Similarity	NPD7334	Approved
0.6154	Remote Similarity	NPD6409	Approved
0.6154	Remote Similarity	NPD7146	Approved
0.6154	Remote Similarity	NPD5330	Approved
0.6154	Remote Similarity	NPD6684	Approved
0.6154	Remote Similarity	NPD4634	Approved
0.6148	Remote Similarity	NPD5695	Phase 3
0.6148	Remote Similarity	NPD6356	Clinical (unspecified phase)
0.6143	Remote Similarity	NPD8336	Approved
0.6143	Remote Similarity	NPD8337	Approved
0.6129	Remote Similarity	NPD5696	Approved
0.6121	Remote Similarity	NPD7799	Discontinued
0.6116	Remote Similarity	NPD4202	Approved
0.6111	Remote Similarity	NPD5211	Phase 2
0.6102	Remote Similarity	NPD4251	Approved
0.6102	Remote Similarity	NPD4250	Approved
0.6087	Remote Similarity	NPD3667	Approved
0.608	Remote Similarity	NPD4700	Approved
0.608	Remote Similarity	NPD5286	Approved
0.608	Remote Similarity	NPD5285	Approved
0.608	Remote Similarity	NPD4696	Approved
0.608	Remote Similarity	NPD6648	Approved
0.6071	Remote Similarity	NPD5776	Phase 2
0.6071	Remote Similarity	NPD6925	Approved
0.6068	Remote Similarity	NPD7520	Clinical (unspecified phase)
0.6068	Remote Similarity	NPD6082	Clinical (unspecified phase)
0.6066	Remote Similarity	NPD7901	Clinical (unspecified phase)
0.6066	Remote Similarity	NPD7900	Approved
0.6045	Remote Similarity	NPD6274	Approved
0.6033	Remote Similarity	NPD7087	Discontinued
0.6033	Remote Similarity	NPD5693	Phase 1
0.6031	Remote Similarity	NPD6371	Approved
0.6029	Remote Similarity	NPD7101	Approved
0.6029	Remote Similarity	NPD7100	Approved
0.6018	Remote Similarity	NPD7145	Approved
0.6017	Remote Similarity	NPD4249	Approved
0.6016	Remote Similarity	NPD5141	Approved
0.6	Remote Similarity	NPD4753	Phase 2
0.6	Remote Similarity	NPD5328	Approved
0.5984	Remote Similarity	NPD5224	Approved
0.5984	Remote Similarity	NPD4633	Approved
0.5984	Remote Similarity	NPD5225	Approved
0.5984	Remote Similarity	NPD5226	Approved
0.5983	Remote Similarity	NPD3133	Approved
0.5983	Remote Similarity	NPD3665	Phase 1
0.5983	Remote Similarity	NPD3666	Approved
0.5982	Remote Similarity	NPD6933	Approved
0.5972	Remote Similarity	NPD8338	Approved
0.5969	Remote Similarity	NPD4767	Approved
0.5969	Remote Similarity	NPD4768	Approved
0.5956	Remote Similarity	NPD6335	Approved
0.5946	Remote Similarity	NPD4784	Approved
0.5946	Remote Similarity	NPD4785	Approved
0.5942	Remote Similarity	NPD6921	Approved
0.5942	Remote Similarity	NPD6291	Clinical (unspecified phase)
0.5942	Remote Similarity	NPD6908	Approved
0.5942	Remote Similarity	NPD6909	Approved
0.5938	Remote Similarity	NPD5174	Approved
0.5938	Remote Similarity	NPD5175	Approved
0.5932	Remote Similarity	NPD6893	Approved
0.5929	Remote Similarity	NPD6932	Approved
0.5917	Remote Similarity	NPD5737	Approved
0.5917	Remote Similarity	NPD6672	Approved
0.5913	Remote Similarity	NPD7514	Phase 3
0.5909	Remote Similarity	NPD4243	Approved
0.5906	Remote Similarity	NPD5223	Approved
0.5903	Remote Similarity	NPD7260	Phase 2
0.5902	Remote Similarity	NPD6079	Approved
0.5887	Remote Similarity	NPD7991	Discontinued
0.5882	Remote Similarity	NPD3618	Phase 1
0.5882	Remote Similarity	NPD6317	Approved
0.5882	Remote Similarity	NPD6098	Approved
0.5878	Remote Similarity	NPD4730	Approved

Structure

NPC229962 OpenBabel07101719162D 71 79 0 0 1 0 0 0 0 0999 V2000 2.4271 2.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2601 2.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0451 3.9389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6861 5.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2219 6.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3559 3.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3559 1.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8966 1.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0880 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2219 -2.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3559 -2.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2219 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3559 0.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9540 -2.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8200 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 -1.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7045 2.5823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5521 0.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6180 2.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 1.3090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1496 2.9444 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8200 4.6910 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0880 6.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3559 4.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2219 2.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0880 -2.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8200 -2.3090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3559 -1.3090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2219 -0.8090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4899 -0.8090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.5521 1.6910 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9511 -0.3090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9540 -0.8090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5388 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0632 2.5377 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.6861 2.1910 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1677 1.5431 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3587 0.9554 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7226 1.1810 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9540 5.1910 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.8200 1.6910 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0880 4.6910 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0880 3.6910 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9135 0.5933 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4451 1.3621 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.8200 0.6910 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9540 3.1910 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4899 0.1910 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0880 -1.3090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0880 7.6910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4899 5.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0880 1.6910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6861 -2.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4181 2.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8722 3.1255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6861 3.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0812 1.1364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4632 -0.0392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0181 -0.4013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6861 0.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1045 1.9945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3406 2.3566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8200 3.6910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9540 6.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2219 5.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2219 3.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9540 0.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6361 0.7743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9540 2.1910 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 1 19 2 0 0 0 0 2 20 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 10 11 1 0 0 0 0 10 26 2 0 0 0 0 12 13 1 0 0 0 0 12 29 1 0 0 0 0 13 48 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 15 27 1 0 0 0 0 15 33 1 0 0 0 0 16 30 1 0 0 0 0 17 19 1 0 0 0 0 17 62 1 0 0 0 0 18 31 1 0 0 0 0 18 61 1 0 0 0 0 19 39 1 0 0 0 0 20 34 1 0 0 0 0 20 50 1 6 0 0 0 21 3 1 6 0 0 0 21 35 1 0 0 0 0 21 63 1 0 0 0 0 22 4 1 1 0 0 0 22 40 1 0 0 0 0 22 64 1 0 0 0 0 23 51 2 0 0 0 0 23 65 1 0 0 0 0 24 52 2 0 0 0 0 24 66 1 0 0 0 0 25 53 2 0 0 0 0 25 67 1 0 0 0 0 26 49 1 0 0 0 0 27 54 1 1 0 0 0 28 11 1 6 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 49 1 1 0 0 0 30 48 1 1 0 0 0 31 36 1 0 0 0 0 31 55 1 6 0 0 0 32 16 1 1 0 0 0 32 34 1 0 0 0 0 32 71 1 0 0 0 0 33 49 1 1 0 0 0 33 68 1 0 0 0 0 34 48 1 1 0 0 0 35 37 1 0 0 0 0 35 56 1 6 0 0 0 36 41 1 0 0 0 0 36 57 1 6 0 0 0 37 38 1 0 0 0 0 37 58 1 6 0 0 0 38 45 1 0 0 0 0 38 59 1 1 0 0 0 39 44 1 0 0 0 0 39 69 1 6 0 0 0 40 42 1 0 0 0 0 40 65 1 6 0 0 0 41 46 1 0 0 0 0 41 70 1 1 0 0 0 42 43 1 0 0 0 0 42 66 1 1 0 0 0 43 47 1 0 0 0 0 43 67 1 1 0 0 0 44 50 1 6 0 0 0 44 60 1 0 0 0 0 45 63 1 0 0 0 0 45 69 1 6 0 0 0 46 61 1 0 0 0 0 46 68 1 6 0 0 0 47 64 1 0 0 0 0 47 70 1 6 0 0 0 48 8 1 1 0 0 0 49 9 1 1 0 0 0 50 62 1 6 0 0 0 50 71 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	10033986
ChEMBL	CHEMBL501345
ZINC

Physicochemical Properties

Molecular Weight:	1010.47
ALogP:	-3.4992
MLogP:	4.65
XLogP:	1.125
# Rotatable Bonds:	27
Polar Surface Area:	294.35
# H-Bond Aceptor:	21
# H-Bond Donor:	7
# Rings:	9
# Heavy Atoms:	71

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