NPASS Natural Product

Natural Product: NPC208832

Natural Product ID:	NPC208832
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C62H100O33
Standard InCHIKey:	DGWDWLRHFOUZCX-ZSCRZSIMSA-N
Standard InCHI:	InChI=1S/C62H100O33/c1-21(19-83-55-47(79)43(75)39(71)32(14-63)87-55)5-8-29-22(2)37-31(85-29)12-26-24-7-6-23-11-30(27(68)13-62(23,4)25(24)9-10-61(26,37)3)86-57-49(81)45(77)51(36(18-67)91-57)92-60-54(53(42(74)35(17-66)90-60)94-56-46(78)38(70)28(69)20-84-56)95-59-50(82)52(41(73)34(16-65)89-59)93-58-48(80)44(76)40(72)33(15-64)88-58/h6,21,24-28,30-60,63-82H,5,7-20H2,1-4H3/t21-,24-,25+,26+,27-,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+/m1/s1
Canonical SMILES:	OC[C@H]1O[C@@H](O[C@@H]2CC3=CC[C@@H]4[C@@H]([C@]3(C[C@H]2O)C)CC[C@]2([C@H]4C[C@H]3[C@@H]2C(=C(O3)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]1O[C@H](CO)[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
NPO27323	Cestrum nocturnum	Species	Solanaceae	Eukaryota	Leaves			PMID[12502329]

Biological Activity

Activity Type	# Activity
LD50	1

Activity Type	# Activity
Cell Line	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT924	Cell Line	HSC-2	Homo sapiens	LD50	>	300	ug/ml	18314958

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 NPC208832 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	186
0.1-0.2	1271
0.2-0.3	3595
0.3-0.4	8590
0.4-0.5	8443
0.5-0.6	4880
0.6-0.7	2346
0.7-0.8	1159
0.8-0.85	236
0.85-0.9	114
0.9-0.95	59
0.95-1	10

Similarity Score	Similarity Level	Natural Product ID
0.9905	High Similarity	NPC476546
0.981	High Similarity	NPC308140
0.9623	High Similarity	NPC263359
0.9623	High Similarity	NPC31896
0.9623	High Similarity	NPC244431
0.9623	High Similarity	NPC32361
0.9623	High Similarity	NPC210569
0.9533	High Similarity	NPC79900
0.9528	High Similarity	NPC92710
0.9528	High Similarity	NPC476547
0.9444	High Similarity	NPC32707
0.9444	High Similarity	NPC167183
0.9434	High Similarity	NPC87998
0.9434	High Similarity	NPC224314
0.9434	High Similarity	NPC269297
0.9434	High Similarity	NPC222202
0.9434	High Similarity	NPC23808
0.9434	High Similarity	NPC477811
0.9346	High Similarity	NPC13193
0.934	High Similarity	NPC22779
0.934	High Similarity	NPC6806
0.934	High Similarity	NPC475550
0.934	High Similarity	NPC224098
0.934	High Similarity	NPC84956
0.934	High Similarity	NPC232054
0.934	High Similarity	NPC218571
0.934	High Similarity	NPC102016
0.934	High Similarity	NPC248746
0.934	High Similarity	NPC475333
0.934	High Similarity	NPC300557
0.934	High Similarity	NPC95051
0.934	High Similarity	NPC150372
0.934	High Similarity	NPC208383
0.934	High Similarity	NPC171073
0.934	High Similarity	NPC244086
0.934	High Similarity	NPC477809
0.934	High Similarity	NPC46190
0.934	High Similarity	NPC194207
0.934	High Similarity	NPC470433
0.934	High Similarity	NPC249265
0.934	High Similarity	NPC309278
0.934	High Similarity	NPC73243
0.9333	High Similarity	NPC94272
0.9266	High Similarity	NPC477810
0.9245	High Similarity	NPC128123
0.9245	High Similarity	NPC98696
0.9189	High Similarity	NPC475357
0.9182	High Similarity	NPC148965
0.9174	High Similarity	NPC307642
0.9167	High Similarity	NPC124677
0.9167	High Similarity	NPC477028
0.9167	High Similarity	NPC475247
0.9167	High Similarity	NPC294129
0.9167	High Similarity	NPC477032
0.9159	High Similarity	NPC302057
0.9151	High Similarity	NPC305423
0.9151	High Similarity	NPC230507
0.9151	High Similarity	NPC113044
0.9151	High Similarity	NPC14704
0.9151	High Similarity	NPC161676
0.9151	High Similarity	NPC283829
0.9151	High Similarity	NPC470432
0.9091	High Similarity	NPC477808
0.9083	High Similarity	NPC42171
0.9074	High Similarity	NPC247037
0.9057	High Similarity	NPC181845
0.9057	High Similarity	NPC242748
0.9009	High Similarity	NPC477030
0.9009	High Similarity	NPC477029
0.8991	High Similarity	NPC197231
0.8981	High Similarity	NPC477027
0.8981	High Similarity	NPC40440
0.8981	High Similarity	NPC70204
0.8981	High Similarity	NPC42482
0.8981	High Similarity	NPC475670
0.8981	High Similarity	NPC306131
0.8981	High Similarity	NPC477026
0.8972	High Similarity	NPC190395
0.8929	High Similarity	NPC477807
0.8919	High Similarity	NPC11548
0.8909	High Similarity	NPC254255
0.8909	High Similarity	NPC19888
0.8899	High Similarity	NPC141433
0.8889	High Similarity	NPC476540
0.8889	High Similarity	NPC246124
0.8889	High Similarity	NPC476538
0.8889	High Similarity	NPC476539
0.8889	High Similarity	NPC180183
0.8889	High Similarity	NPC6931
0.8889	High Similarity	NPC476541
0.8889	High Similarity	NPC159005
0.8879	High Similarity	NPC473923
0.8879	High Similarity	NPC309448
0.8879	High Similarity	NPC474569
0.8879	High Similarity	NPC473476
0.886	High Similarity	NPC475358
0.886	High Similarity	NPC473566
0.8839	High Similarity	NPC477031
0.8839	High Similarity	NPC63609
0.8829	High Similarity	NPC476693
0.8829	High Similarity	NPC476671
0.8818	High Similarity	NPC470748
0.8796	High Similarity	NPC208650
0.8796	High Similarity	NPC14946
0.8796	High Similarity	NPC181467
0.8796	High Similarity	NPC473469
0.8796	High Similarity	NPC63368
0.8793	High Similarity	NPC256983
0.8793	High Similarity	NPC476542
0.8785	High Similarity	NPC187400
0.8785	High Similarity	NPC470885
0.8785	High Similarity	NPC221562
0.8774	High Similarity	NPC272015
0.8761	High Similarity	NPC20979
0.8739	High Similarity	NPC112274
0.8727	High Similarity	NPC470867
0.8716	High Similarity	NPC295980
0.8716	High Similarity	NPC220427
0.8716	High Similarity	NPC7213
0.8704	High Similarity	NPC160816
0.8704	High Similarity	NPC173859
0.8704	High Similarity	NPC194842
0.8704	High Similarity	NPC208477
0.8704	High Similarity	NPC69737
0.8704	High Similarity	NPC26798
0.8704	High Similarity	NPC127801
0.8704	High Similarity	NPC470512
0.8704	High Similarity	NPC208594
0.8704	High Similarity	NPC152584
0.8704	High Similarity	NPC269627
0.8696	High Similarity	NPC233391
0.8696	High Similarity	NPC207243
0.8696	High Similarity	NPC198325
0.8692	High Similarity	NPC16573
0.8661	High Similarity	NPC144068
0.8661	High Similarity	NPC51154
0.8661	High Similarity	NPC469348
0.8661	High Similarity	NPC469347
0.8649	High Similarity	NPC13190
0.8649	High Similarity	NPC114188
0.8636	High Similarity	NPC151134
0.8636	High Similarity	NPC476835
0.8624	High Similarity	NPC226642
0.8611	High Similarity	NPC273879
0.8611	High Similarity	NPC165033
0.8611	High Similarity	NPC148603
0.8609	High Similarity	NPC195560
0.8609	High Similarity	NPC229962
0.8598	High Similarity	NPC288694
0.8598	High Similarity	NPC159036
0.8598	High Similarity	NPC312553
0.8585	High Similarity	NPC282669
0.8571	High Similarity	NPC473890
0.8571	High Similarity	NPC243728
0.8571	High Similarity	NPC472716
0.8559	High Similarity	NPC248202
0.8547	High Similarity	NPC94072
0.8547	High Similarity	NPC305771
0.8547	High Similarity	NPC15918
0.8547	High Similarity	NPC169816
0.8545	High Similarity	NPC49032
0.8545	High Similarity	NPC51172
0.8545	High Similarity	NPC125324
0.8534	High Similarity	NPC50689
0.8522	High Similarity	NPC476692
0.8522	High Similarity	NPC476691
0.8522	High Similarity	NPC10366
0.8519	High Similarity	NPC131479
0.8519	High Similarity	NPC114874
0.8519	High Similarity	NPC211879
0.8519	High Similarity	NPC31907
0.8519	High Similarity	NPC472252
0.8519	High Similarity	NPC286969
0.8519	High Similarity	NPC245280
0.8519	High Similarity	NPC8039
0.8519	High Similarity	NPC123796
0.8519	High Similarity	NPC120123
0.8519	High Similarity	NPC155010
0.8519	High Similarity	NPC189852
0.8519	High Similarity	NPC157659
0.8519	High Similarity	NPC16520
0.8519	High Similarity	NPC473020
0.8509	High Similarity	NPC146652
0.8491	Intermediate Similarity	NPC158088
0.8482	Intermediate Similarity	NPC65167
0.8482	Intermediate Similarity	NPC472715
0.8475	Intermediate Similarity	NPC106589
0.8475	Intermediate Similarity	NPC202261
0.8468	Intermediate Similarity	NPC14630
0.8468	Intermediate Similarity	NPC250089
0.8468	Intermediate Similarity	NPC157530
0.8462	Intermediate Similarity	NPC182900
0.8462	Intermediate Similarity	NPC476544
0.8462	Intermediate Similarity	NPC249553
0.8462	Intermediate Similarity	NPC476543
0.8462	Intermediate Similarity	NPC476545
0.8455	Intermediate Similarity	NPC54619
0.8455	Intermediate Similarity	NPC78034
0.8448	Intermediate Similarity	NPC476085
0.8448	Intermediate Similarity	NPC190939

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC208832 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	194
0.1-0.2	1743
0.2-0.3	4201
0.3-0.4	2088
0.4-0.5	537
0.5-0.6	278
0.6-0.7	98
0.7-0.8	14
0.8-0.85	8
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.822	Intermediate Similarity	NPD8377	Approved
0.822	Intermediate Similarity	NPD8294	Approved
0.8151	Intermediate Similarity	NPD8296	Approved
0.8151	Intermediate Similarity	NPD8033	Approved
0.8151	Intermediate Similarity	NPD8378	Approved
0.8151	Intermediate Similarity	NPD8380	Approved
0.8151	Intermediate Similarity	NPD8335	Approved
0.8151	Intermediate Similarity	NPD8379	Approved
0.785	Intermediate Similarity	NPD8171	Discontinued
0.7833	Intermediate Similarity	NPD7516	Approved
0.775	Intermediate Similarity	NPD7328	Approved
0.775	Intermediate Similarity	NPD7327	Approved
0.7734	Intermediate Similarity	NPD8450	Suspended
0.7705	Intermediate Similarity	NPD7503	Approved
0.7656	Intermediate Similarity	NPD8449	Approved
0.7652	Intermediate Similarity	NPD6412	Phase 2
0.7563	Intermediate Similarity	NPD8133	Approved
0.7323	Intermediate Similarity	NPD7507	Approved
0.7227	Intermediate Similarity	NPD8132	Clinical (unspecified phase)
0.7179	Intermediate Similarity	NPD8170	Clinical (unspecified phase)
0.7154	Intermediate Similarity	NPD7319	Approved
0.7031	Intermediate Similarity	NPD8328	Phase 3
0.696	Remote Similarity	NPD8295	Clinical (unspecified phase)
0.6953	Remote Similarity	NPD6370	Approved
0.6947	Remote Similarity	NPD7736	Approved
0.687	Remote Similarity	NPD8293	Discontinued
0.686	Remote Similarity	NPD6686	Approved
0.6797	Remote Similarity	NPD6054	Approved
0.6797	Remote Similarity	NPD6059	Approved
0.6757	Remote Similarity	NPD7524	Approved
0.6729	Remote Similarity	NPD6928	Phase 2
0.6667	Remote Similarity	NPD3701	Clinical (unspecified phase)
0.6641	Remote Similarity	NPD6067	Discontinued
0.6615	Remote Similarity	NPD8515	Approved
0.6615	Remote Similarity	NPD6015	Approved
0.6615	Remote Similarity	NPD6016	Approved
0.6615	Remote Similarity	NPD8517	Approved
0.6615	Remote Similarity	NPD8516	Approved
0.6597	Remote Similarity	NPD7625	Phase 1
0.6591	Remote Similarity	NPD7492	Approved
0.6574	Remote Similarity	NPD7525	Registered
0.6571	Remote Similarity	NPD7339	Approved
0.6571	Remote Similarity	NPD6942	Approved
0.6565	Remote Similarity	NPD5988	Approved
0.6541	Remote Similarity	NPD6616	Approved
0.6508	Remote Similarity	NPD6882	Approved
0.6508	Remote Similarity	NPD8297	Approved
0.6493	Remote Similarity	NPD7078	Approved
0.6489	Remote Similarity	NPD8513	Phase 3
0.6486	Remote Similarity	NPD7338	Clinical (unspecified phase)
0.6481	Remote Similarity	NPD7645	Phase 2
0.646	Remote Similarity	NPD4751	Clinical (unspecified phase)
0.6434	Remote Similarity	NPD6009	Approved
0.6429	Remote Similarity	NPD8413	Clinical (unspecified phase)
0.6412	Remote Similarity	NPD6319	Approved
0.6396	Remote Similarity	NPD6695	Phase 3
0.6333	Remote Similarity	NPD7638	Approved
0.6328	Remote Similarity	NPD4632	Approved
0.6325	Remote Similarity	NPD6399	Phase 3
0.6324	Remote Similarity	NPD6033	Approved
0.632	Remote Similarity	NPD7320	Approved
0.6316	Remote Similarity	NPD7750	Discontinued
0.629	Remote Similarity	NPD6402	Approved
0.629	Remote Similarity	NPD6675	Approved
0.629	Remote Similarity	NPD5739	Approved
0.629	Remote Similarity	NPD7128	Approved
0.6281	Remote Similarity	NPD7639	Approved
0.6281	Remote Similarity	NPD7640	Approved
0.627	Remote Similarity	NPD6373	Approved
0.627	Remote Similarity	NPD6372	Approved
0.623	Remote Similarity	NPD4159	Approved
0.6204	Remote Similarity	NPD6933	Approved
0.6195	Remote Similarity	NPD4786	Approved
0.619	Remote Similarity	NPD6881	Approved
0.619	Remote Similarity	NPD6899	Approved
0.6182	Remote Similarity	NPD6929	Approved
0.6172	Remote Similarity	NPD8130	Phase 1
0.6172	Remote Similarity	NPD6650	Approved
0.6172	Remote Similarity	NPD6649	Approved
0.6168	Remote Similarity	NPD4785	Approved
0.6168	Remote Similarity	NPD4784	Approved
0.616	Remote Similarity	NPD6008	Approved
0.6132	Remote Similarity	NPD4243	Approved
0.6126	Remote Similarity	NPD6930	Phase 2
0.6126	Remote Similarity	NPD6931	Approved
0.6126	Remote Similarity	NPD4748	Discontinued
0.6124	Remote Similarity	NPD6053	Discontinued
0.6116	Remote Similarity	NPD6083	Phase 2
0.6116	Remote Similarity	NPD6084	Phase 2
0.6116	Remote Similarity	NPD4755	Approved
0.6111	Remote Similarity	NPD5697	Approved
0.6111	Remote Similarity	NPD5701	Approved
0.6094	Remote Similarity	NPD4634	Approved
0.6094	Remote Similarity	NPD7102	Approved
0.6094	Remote Similarity	NPD7290	Approved
0.6094	Remote Similarity	NPD6883	Approved
0.6083	Remote Similarity	NPD7991	Discontinued
0.6061	Remote Similarity	NPD7115	Discovery
0.605	Remote Similarity	NPD4202	Approved
0.6047	Remote Similarity	NPD6869	Approved
0.6047	Remote Similarity	NPD6847	Approved
0.6047	Remote Similarity	NPD6617	Approved
0.6029	Remote Similarity	NPD7604	Phase 2
0.6019	Remote Similarity	NPD6924	Approved
0.6019	Remote Similarity	NPD6926	Approved
0.6018	Remote Similarity	NPD3667	Approved
0.6016	Remote Similarity	NPD6014	Approved
0.6016	Remote Similarity	NPD4700	Approved
0.6016	Remote Similarity	NPD5285	Approved
0.6016	Remote Similarity	NPD4696	Approved
0.6016	Remote Similarity	NPD6012	Approved
0.6016	Remote Similarity	NPD4061	Clinical (unspecified phase)
0.6016	Remote Similarity	NPD6013	Approved
0.6016	Remote Similarity	NPD5286	Approved
0.6	Remote Similarity	NPD6932	Approved
0.6	Remote Similarity	NPD5776	Phase 2
0.6	Remote Similarity	NPD6925	Approved
0.6	Remote Similarity	NPD7748	Approved
0.6	Remote Similarity	NPD5956	Approved
0.6	Remote Similarity	NPD5983	Phase 2
0.5984	Remote Similarity	NPD7902	Approved
0.5966	Remote Similarity	NPD8034	Phase 2
0.5966	Remote Similarity	NPD8035	Phase 2
0.5966	Remote Similarity	NPD7087	Discontinued
0.5946	Remote Similarity	NPD7145	Approved
0.5942	Remote Similarity	NPD6336	Discontinued
0.5938	Remote Similarity	NPD6011	Approved
0.5932	Remote Similarity	NPD4753	Phase 2
0.5932	Remote Similarity	NPD6051	Approved
0.5932	Remote Similarity	NPD5328	Approved
0.5923	Remote Similarity	NPD6401	Clinical (unspecified phase)
0.592	Remote Similarity	NPD5211	Phase 2
0.592	Remote Similarity	NPD5224	Approved
0.592	Remote Similarity	NPD5225	Approved
0.592	Remote Similarity	NPD5226	Approved
0.592	Remote Similarity	NPD4633	Approved
0.5913	Remote Similarity	NPD3666	Approved
0.5913	Remote Similarity	NPD3665	Phase 1
0.5913	Remote Similarity	NPD3133	Approved
0.5906	Remote Similarity	NPD4767	Approved
0.5906	Remote Similarity	NPD4768	Approved
0.5893	Remote Similarity	NPD6683	Phase 2
0.5882	Remote Similarity	NPD3168	Discontinued
0.5873	Remote Similarity	NPD5175	Approved
0.5873	Remote Similarity	NPD5174	Approved
0.5862	Remote Similarity	NPD6893	Approved
0.5857	Remote Similarity	NPD8336	Approved
0.5857	Remote Similarity	NPD8337	Approved
0.5847	Remote Similarity	NPD7513	Clinical (unspecified phase)
0.5847	Remote Similarity	NPD6903	Approved
0.5846	Remote Similarity	NPD5955	Clinical (unspecified phase)
0.5841	Remote Similarity	NPD7509	Discontinued
0.5841	Remote Similarity	NPD7514	Phase 3
0.584	Remote Similarity	NPD5223	Approved
0.5833	Remote Similarity	NPD7152	Approved
0.5833	Remote Similarity	NPD6079	Approved
0.5833	Remote Similarity	NPD7637	Suspended
0.5833	Remote Similarity	NPD7515	Phase 2
0.5833	Remote Similarity	NPD7151	Approved
0.5833	Remote Similarity	NPD7150	Approved
0.5827	Remote Similarity	NPD5141	Approved
0.582	Remote Similarity	NPD5695	Phase 3
0.5818	Remote Similarity	NPD5275	Approved
0.5818	Remote Similarity	NPD4190	Phase 3
0.5814	Remote Similarity	NPD4730	Approved
0.5814	Remote Similarity	NPD4729	Approved
0.5812	Remote Similarity	NPD6684	Approved
0.5812	Remote Similarity	NPD3618	Phase 1
0.5812	Remote Similarity	NPD7334	Approved
0.5812	Remote Similarity	NPD7521	Approved
0.5812	Remote Similarity	NPD7146	Approved
0.5812	Remote Similarity	NPD5330	Approved
0.5812	Remote Similarity	NPD6409	Approved
0.5806	Remote Similarity	NPD4225	Approved
0.5806	Remote Similarity	NPD5696	Approved
0.5794	Remote Similarity	NPD6922	Approved
0.5794	Remote Similarity	NPD7632	Discontinued
0.5794	Remote Similarity	NPD6923	Approved
0.5789	Remote Similarity	NPD6902	Approved
0.5763	Remote Similarity	NPD4251	Approved
0.5763	Remote Similarity	NPD4250	Approved
0.5752	Remote Similarity	NPD4195	Approved
0.5748	Remote Similarity	NPD4754	Approved
0.5746	Remote Similarity	NPD6274	Approved
0.5741	Remote Similarity	NPD7144	Approved
0.5741	Remote Similarity	NPD7143	Approved
0.5738	Remote Similarity	NPD7901	Clinical (unspecified phase)
0.5738	Remote Similarity	NPD7900	Approved
0.5735	Remote Similarity	NPD7101	Approved
0.5735	Remote Similarity	NPD7100	Approved
0.5727	Remote Similarity	NPD1811	Approved
0.5727	Remote Similarity	NPD1810	Approved
0.5726	Remote Similarity	NPD7520	Clinical (unspecified phase)
0.5725	Remote Similarity	NPD5249	Phase 3
0.5725	Remote Similarity	NPD5250	Approved
0.5725	Remote Similarity	NPD5251	Approved
0.5725	Remote Similarity	NPD5247	Approved
0.5725	Remote Similarity	NPD5248	Approved
0.5714	Remote Similarity	NPD5344	Discontinued
0.5704	Remote Similarity	NPD8137	Clinical (unspecified phase)

Structure

NPC208832 OpenBabel07101718242D 95105 0 0 1 0 0 0 0 0999 V2000 -13.3806 6.9878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8205 2.5066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0186 1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7207 0.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3721 5.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0050 2.4764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8628 2.9717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2686 4.6146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5786 0.9906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4364 1.4858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1471 0.9906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7845 3.9406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8628 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.3960 5.4646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0050 5.4481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2893 2.4764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8579 -1.4858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8579 -0.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0784 5.4204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0050 1.4858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2770 6.0026 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.1577 3.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0050 1.4858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7207 2.4764 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.7207 1.4858 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.5786 2.9717 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0050 -0.4953 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0050 0.4953 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.3636 4.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1471 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.7696 4.0442 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -17.4910 5.0617 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1471 5.9434 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4314 2.9717 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8579 -0.4953 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7157 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.1725 3.1392 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1471 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -17.3875 4.0766 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1471 6.9340 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4314 3.9623 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7157 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -16.4826 3.6737 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2893 7.4292 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5736 1.4858 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2893 0.4953 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -15.6812 4.2559 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4314 6.9340 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4314 0.9906 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7157 3.9623 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7157 0.9906 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5736 4.4575 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7157 0.9906 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8579 1.4858 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -15.7847 5.2411 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2893 1.4858 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4314 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4314 5.9434 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7157 2.9717 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 0.9906 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.4364 2.4764 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8628 0.9906 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -19.1973 4.8824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8628 5.9434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1471 2.9717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7157 -1.9811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8579 -1.4858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0050 -1.4858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8628 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1471 -0.9906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -18.1889 3.4943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0050 7.4292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2893 4.4575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5736 -0.4953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.3790 2.6885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2893 8.4198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5736 2.4764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4314 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.7763 3.8530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5736 7.4292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2893 1.4858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8579 4.4575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.9833 5.8233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1471 1.9811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.5058 4.7070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2893 -0.4953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.6897 5.6440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2893 5.4481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5736 2.4764 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 -2.5736 -0.4953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8579 1.4858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5736 5.4481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4314 1.9811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8579 2.4764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 22 1 0 0 0 0 5 8 1 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 6 23 2 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 25 1 0 0 0 0 10 61 1 0 0 0 0 11 23 1 0 0 0 0 11 30 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 62 1 0 0 0 0 14 63 1 0 0 0 0 15 64 1 0 0 0 0 16 65 1 0 0 0 0 17 66 1 0 0 0 0 18 67 1 0 0 0 0 19 21 1 0 0 0 0 19 83 1 0 0 0 0 20 28 1 0 0 0 0 20 84 1 0 0 0 0 21 1 1 6 0 0 0 22 29 2 0 0 0 0 22 37 1 0 0 0 0 23 62 1 0 0 0 0 24 7 1 6 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 62 1 1 0 0 0 26 61 1 1 0 0 0 27 30 1 0 0 0 0 27 68 1 6 0 0 0 28 38 1 0 0 0 0 28 69 1 1 0 0 0 29 85 1 0 0 0 0 30 86 1 1 0 0 0 31 12 1 1 0 0 0 31 37 1 0 0 0 0 31 85 1 0 0 0 0 32 14 1 1 0 0 0 32 39 1 0 0 0 0 32 87 1 0 0 0 0 33 15 1 1 0 0 0 33 40 1 0 0 0 0 33 88 1 0 0 0 0 34 16 1 1 0 0 0 34 41 1 0 0 0 0 34 89 1 0 0 0 0 35 17 1 1 0 0 0 35 42 1 0 0 0 0 35 90 1 0 0 0 0 36 18 1 1 0 0 0 36 51 1 0 0 0 0 36 91 1 0 0 0 0 37 61 1 1 0 0 0 38 46 1 0 0 0 0 38 70 1 6 0 0 0 39 43 1 0 0 0 0 39 71 1 6 0 0 0 40 44 1 0 0 0 0 40 72 1 6 0 0 0 41 52 1 0 0 0 0 41 73 1 6 0 0 0 42 53 1 0 0 0 0 42 74 1 6 0 0 0 43 47 1 0 0 0 0 43 75 1 1 0 0 0 44 48 1 0 0 0 0 44 76 1 1 0 0 0 45 49 1 0 0 0 0 45 51 1 0 0 0 0 45 77 1 1 0 0 0 46 56 1 0 0 0 0 46 78 1 1 0 0 0 47 55 1 0 0 0 0 47 79 1 6 0 0 0 48 58 1 0 0 0 0 48 80 1 6 0 0 0 49 57 1 0 0 0 0 49 81 1 6 0 0 0 50 52 1 0 0 0 0 50 59 1 0 0 0 0 50 82 1 6 0 0 0 51 92 1 1 0 0 0 52 93 1 1 0 0 0 53 54 1 0 0 0 0 53 94 1 1 0 0 0 54 60 1 0 0 0 0 54 95 1 6 0 0 0 55 83 1 1 0 0 0 55 87 1 0 0 0 0 56 84 1 0 0 0 0 56 94 1 6 0 0 0 57 86 1 1 0 0 0 57 91 1 0 0 0 0 58 88 1 0 0 0 0 58 93 1 1 0 0 0 59 89 1 0 0 0 0 59 95 1 1 0 0 0 60 90 1 0 0 0 0 60 92 1 1 0 0 0 61 3 1 1 0 0 0 62 4 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	21603528
ChEMBL	CHEMBL503778
ZINC

Physicochemical Properties

Molecular Weight:	1372.61
ALogP:	-9.4615
MLogP:	4.65
XLogP:	-5.167
# Rotatable Bonds:	45
Polar Surface Area:	524.59
# H-Bond Aceptor:	33
# H-Bond Donor:	20
# Rings:	11
# Heavy Atoms:	95

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