NPASS Natural Product

Natural Product: NPC23808

Natural Product ID:	NPC23808
Common Name:	Dichotomin
IUPAC Name:
Synonyms:	Dichotomin
Molecular Formula:	C57H94O26
Standard InCHIKey:	YHKROSUJLZTZDS-BZISHKIGSA-N
Standard InCHI:	InChI=1S/C57H94O26/c1-21(20-73-50-42(67)40(65)37(62)32(18-58)78-50)10-15-57(72)22(2)34-31(83-57)17-30-28-9-8-26-16-27(11-13-55(26,6)29(28)12-14-56(30,34)7)77-54-49(82-52-44(69)39(64)36(61)24(4)75-52)46(71)48(33(19-59)79-54)81-53-45(70)41(66)47(25(5)76-53)80-51-43(68)38(63)35(60)23(3)74-51/h8,21-25,27-54,58-72H,9-20H2,1-7H3/t21-,22+,23+,24+,25+,27+,28-,29+,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-/m1/s1
Canonical SMILES:	OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@](O4)(O)CC[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)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
NPO27472	Daiswa polyphylla	Species	Melanthiaceae	Eukaryota				TM-MC*

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
NPT404	Cell Line	CCRF-CEM	Homo sapiens	IC50	=	590	nM	22663190

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 NPC23808 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	170
0.1-0.2	1133
0.2-0.3	3752
0.3-0.4	9423
0.4-0.5	7414
0.5-0.6	4722
0.6-0.7	2640
0.7-0.8	1103
0.8-0.85	295
0.85-0.9	121
0.9-0.95	49
0.95-1	67

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC477811
1.0	High Similarity	NPC222202
1.0	High Similarity	NPC269297
1.0	High Similarity	NPC87998
1.0	High Similarity	NPC224314
0.9902	High Similarity	NPC13193
0.9901	High Similarity	NPC73243
0.9901	High Similarity	NPC249265
0.9901	High Similarity	NPC84956
0.9901	High Similarity	NPC46190
0.9901	High Similarity	NPC477809
0.9901	High Similarity	NPC150372
0.9901	High Similarity	NPC6806
0.9901	High Similarity	NPC309278
0.9901	High Similarity	NPC102016
0.9901	High Similarity	NPC22779
0.9901	High Similarity	NPC232054
0.9901	High Similarity	NPC224098
0.9901	High Similarity	NPC171073
0.9901	High Similarity	NPC475550
0.9901	High Similarity	NPC95051
0.9901	High Similarity	NPC248746
0.9901	High Similarity	NPC194207
0.9901	High Similarity	NPC470433
0.9901	High Similarity	NPC300557
0.9901	High Similarity	NPC208383
0.9901	High Similarity	NPC218571
0.9901	High Similarity	NPC475333
0.9901	High Similarity	NPC244086
0.9806	High Similarity	NPC244431
0.9806	High Similarity	NPC210569
0.9806	High Similarity	NPC32361
0.9806	High Similarity	NPC263359
0.9806	High Similarity	NPC31896
0.9802	High Similarity	NPC98696
0.9712	High Similarity	NPC79900
0.9709	High Similarity	NPC477032
0.9709	High Similarity	NPC475247
0.9709	High Similarity	NPC476547
0.9709	High Similarity	NPC294129
0.9709	High Similarity	NPC477028
0.9709	High Similarity	NPC124677
0.9703	High Similarity	NPC470432
0.9703	High Similarity	NPC283829
0.9703	High Similarity	NPC230507
0.9703	High Similarity	NPC14704
0.9703	High Similarity	NPC305423
0.9703	High Similarity	NPC161676
0.9703	High Similarity	NPC113044
0.9703	High Similarity	NPC94272
0.9619	High Similarity	NPC167183
0.9619	High Similarity	NPC477808
0.9619	High Similarity	NPC477810
0.9619	High Similarity	NPC32707
0.9615	High Similarity	NPC308140
0.9615	High Similarity	NPC42171
0.9612	High Similarity	NPC247037
0.9604	High Similarity	NPC181845
0.9528	High Similarity	NPC477029
0.9528	High Similarity	NPC477030
0.9515	High Similarity	NPC306131
0.9515	High Similarity	NPC477026
0.9515	High Similarity	NPC475670
0.9515	High Similarity	NPC40440
0.9515	High Similarity	NPC42482
0.9515	High Similarity	NPC477027
0.9515	High Similarity	NPC70204
0.9439	High Similarity	NPC477807
0.9434	High Similarity	NPC11548
0.9434	High Similarity	NPC208832
0.9429	High Similarity	NPC254255
0.9423	High Similarity	NPC141433
0.9417	High Similarity	NPC476538
0.9417	High Similarity	NPC476541
0.9417	High Similarity	NPC476539
0.9417	High Similarity	NPC476540
0.9346	High Similarity	NPC63609
0.9346	High Similarity	NPC477031
0.934	High Similarity	NPC476546
0.9333	High Similarity	NPC197231
0.9327	High Similarity	NPC302057
0.9245	High Similarity	NPC19888
0.9245	High Similarity	NPC112274
0.9223	High Similarity	NPC309448
0.9223	High Similarity	NPC242748
0.9223	High Similarity	NPC473923
0.9223	High Similarity	NPC474569
0.9223	High Similarity	NPC473476
0.9182	High Similarity	NPC198325
0.9182	High Similarity	NPC233391
0.9182	High Similarity	NPC207243
0.9159	High Similarity	NPC469347
0.9159	High Similarity	NPC469348
0.9159	High Similarity	NPC51154
0.9159	High Similarity	NPC307642
0.9159	High Similarity	NPC476693
0.9159	High Similarity	NPC476671
0.9151	High Similarity	NPC13190
0.9151	High Similarity	NPC470748
0.9135	High Similarity	NPC190395
0.9135	High Similarity	NPC226642
0.9118	High Similarity	NPC272015
0.9091	High Similarity	NPC195560
0.9091	High Similarity	NPC229962
0.9083	High Similarity	NPC20979
0.9048	High Similarity	NPC159005
0.9048	High Similarity	NPC295980
0.9048	High Similarity	NPC6931
0.9048	High Similarity	NPC220427
0.9038	High Similarity	NPC26798
0.9018	High Similarity	NPC305771
0.9018	High Similarity	NPC169816
0.9018	High Similarity	NPC15918
0.9018	High Similarity	NPC94072
0.9009	High Similarity	NPC50689
0.9	High Similarity	NPC475357
0.8991	High Similarity	NPC148965
0.8972	High Similarity	NPC92710
0.8962	High Similarity	NPC476835
0.8952	High Similarity	NPC63368
0.8952	High Similarity	NPC473469
0.8952	High Similarity	NPC14946
0.8952	High Similarity	NPC208650
0.8942	High Similarity	NPC187400
0.8942	High Similarity	NPC221562
0.8942	High Similarity	NPC470885
0.8938	High Similarity	NPC256983
0.8938	High Similarity	NPC202261
0.8938	High Similarity	NPC106589
0.8929	High Similarity	NPC249553
0.8929	High Similarity	NPC476544
0.8929	High Similarity	NPC182900
0.8929	High Similarity	NPC476543
0.8929	High Similarity	NPC476545
0.8922	High Similarity	NPC282669
0.8919	High Similarity	NPC476085
0.8919	High Similarity	NPC473633
0.8911	High Similarity	NPC243728
0.8911	High Similarity	NPC473890
0.8879	High Similarity	NPC470867
0.8868	High Similarity	NPC49032
0.8868	High Similarity	NPC246124
0.8868	High Similarity	NPC128123
0.8868	High Similarity	NPC180183
0.8868	High Similarity	NPC7213
0.8868	High Similarity	NPC125324
0.8868	High Similarity	NPC51172
0.8857	High Similarity	NPC269627
0.8857	High Similarity	NPC208477
0.8857	High Similarity	NPC127801
0.8857	High Similarity	NPC69737
0.8857	High Similarity	NPC208594
0.8857	High Similarity	NPC194842
0.8857	High Similarity	NPC152584
0.8857	High Similarity	NPC160816
0.885	High Similarity	NPC43842
0.8839	High Similarity	NPC475358
0.8839	High Similarity	NPC473566
0.8829	High Similarity	NPC476691
0.8829	High Similarity	NPC475403
0.8829	High Similarity	NPC160888
0.8829	High Similarity	NPC10366
0.8829	High Similarity	NPC476692
0.8824	High Similarity	NPC158088
0.8807	High Similarity	NPC144068
0.8796	High Similarity	NPC114188
0.8785	High Similarity	NPC14630
0.8785	High Similarity	NPC250089
0.8785	High Similarity	NPC151134
0.8785	High Similarity	NPC157530
0.8774	High Similarity	NPC181467
0.8772	High Similarity	NPC295133
0.8772	High Similarity	NPC257207
0.8762	High Similarity	NPC475365
0.875	High Similarity	NPC161738
0.875	High Similarity	NPC312553
0.875	High Similarity	NPC288694
0.875	High Similarity	NPC159036
0.8739	High Similarity	NPC100048
0.8739	High Similarity	NPC476690
0.8696	High Similarity	NPC473505
0.8679	High Similarity	NPC470512
0.8679	High Similarity	NPC173859
0.8673	High Similarity	NPC476670
0.8667	High Similarity	NPC157659
0.8667	High Similarity	NPC245280
0.8667	High Similarity	NPC16573
0.8667	High Similarity	NPC473020
0.8667	High Similarity	NPC189852
0.8667	High Similarity	NPC16520
0.8667	High Similarity	NPC213190
0.8667	High Similarity	NPC475701
0.8667	High Similarity	NPC114874
0.8667	High Similarity	NPC286969
0.8667	High Similarity	NPC131479
0.8667	High Similarity	NPC120123
0.8667	High Similarity	NPC123796
0.8667	High Similarity	NPC31907
0.8667	High Similarity	NPC155010
0.8667	High Similarity	NPC472252

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC23808 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	183
0.1-0.2	1567
0.2-0.3	4385
0.3-0.4	2103
0.4-0.5	510
0.5-0.6	256
0.6-0.7	129
0.7-0.8	17
0.8-0.85	11
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.819	Intermediate Similarity	NPD8377	Approved
0.819	Intermediate Similarity	NPD8294	Approved
0.8155	Intermediate Similarity	NPD8171	Discontinued
0.813	Intermediate Similarity	NPD8450	Suspended
0.812	Intermediate Similarity	NPD8335	Approved
0.812	Intermediate Similarity	NPD8296	Approved
0.812	Intermediate Similarity	NPD8378	Approved
0.812	Intermediate Similarity	NPD8033	Approved
0.812	Intermediate Similarity	NPD8379	Approved
0.812	Intermediate Similarity	NPD8380	Approved
0.8049	Intermediate Similarity	NPD8449	Approved
0.7928	Intermediate Similarity	NPD6412	Phase 2
0.7712	Intermediate Similarity	NPD7327	Approved
0.7712	Intermediate Similarity	NPD7328	Approved
0.7672	Intermediate Similarity	NPD8133	Approved
0.7647	Intermediate Similarity	NPD7516	Approved
0.7521	Intermediate Similarity	NPD7503	Approved
0.7434	Intermediate Similarity	NPD8170	Clinical (unspecified phase)
0.728	Intermediate Similarity	NPD7507	Approved
0.7179	Intermediate Similarity	NPD8132	Clinical (unspecified phase)
0.7177	Intermediate Similarity	NPD6370	Approved
0.7165	Intermediate Similarity	NPD7736	Approved
0.712	Intermediate Similarity	NPD8328	Phase 3
0.7109	Intermediate Similarity	NPD7319	Approved
0.7087	Intermediate Similarity	NPD8293	Discontinued
0.7049	Intermediate Similarity	NPD8295	Clinical (unspecified phase)
0.7016	Intermediate Similarity	NPD6054	Approved
0.7016	Intermediate Similarity	NPD6059	Approved
0.699	Remote Similarity	NPD6928	Phase 2
0.6949	Remote Similarity	NPD6686	Approved
0.6931	Remote Similarity	NPD3701	Clinical (unspecified phase)
0.6852	Remote Similarity	NPD7524	Approved
0.685	Remote Similarity	NPD6067	Discontinued
0.6832	Remote Similarity	NPD6942	Approved
0.6832	Remote Similarity	NPD7339	Approved
0.6825	Remote Similarity	NPD8517	Approved
0.6825	Remote Similarity	NPD8515	Approved
0.6825	Remote Similarity	NPD6015	Approved
0.6825	Remote Similarity	NPD8516	Approved
0.6825	Remote Similarity	NPD6016	Approved
0.6797	Remote Similarity	NPD7492	Approved
0.6777	Remote Similarity	NPD8413	Clinical (unspecified phase)
0.6772	Remote Similarity	NPD5988	Approved
0.6744	Remote Similarity	NPD6616	Approved
0.6729	Remote Similarity	NPD7338	Clinical (unspecified phase)
0.6697	Remote Similarity	NPD4751	Clinical (unspecified phase)
0.6693	Remote Similarity	NPD8513	Phase 3
0.6692	Remote Similarity	NPD7078	Approved
0.6667	Remote Similarity	NPD7525	Registered
0.6636	Remote Similarity	NPD6695	Phase 3
0.6585	Remote Similarity	NPD6882	Approved
0.6585	Remote Similarity	NPD8297	Approved
0.6571	Remote Similarity	NPD7645	Phase 2
0.6549	Remote Similarity	NPD6399	Phase 3
0.6545	Remote Similarity	NPD7750	Discontinued
0.6515	Remote Similarity	NPD6033	Approved
0.6508	Remote Similarity	NPD6009	Approved
0.6484	Remote Similarity	NPD6319	Approved
0.6442	Remote Similarity	NPD6933	Approved
0.6434	Remote Similarity	NPD7625	Phase 1
0.6422	Remote Similarity	NPD4786	Approved
0.6415	Remote Similarity	NPD6929	Approved
0.641	Remote Similarity	NPD7638	Approved
0.6408	Remote Similarity	NPD4785	Approved
0.6408	Remote Similarity	NPD4784	Approved
0.64	Remote Similarity	NPD4632	Approved
0.6393	Remote Similarity	NPD7320	Approved
0.6373	Remote Similarity	NPD4243	Approved
0.6364	Remote Similarity	NPD6008	Approved
0.6364	Remote Similarity	NPD6675	Approved
0.6364	Remote Similarity	NPD7128	Approved
0.6364	Remote Similarity	NPD6402	Approved
0.6364	Remote Similarity	NPD5739	Approved
0.6356	Remote Similarity	NPD7639	Approved
0.6356	Remote Similarity	NPD7640	Approved
0.6355	Remote Similarity	NPD6931	Approved
0.6355	Remote Similarity	NPD6930	Phase 2
0.6341	Remote Similarity	NPD6372	Approved
0.6341	Remote Similarity	NPD6373	Approved
0.6325	Remote Similarity	NPD6084	Phase 2
0.6325	Remote Similarity	NPD6083	Phase 2
0.6296	Remote Similarity	NPD5956	Approved
0.6293	Remote Similarity	NPD7991	Discontinued
0.626	Remote Similarity	NPD6881	Approved
0.626	Remote Similarity	NPD6899	Approved
0.625	Remote Similarity	NPD6924	Approved
0.625	Remote Similarity	NPD6926	Approved
0.624	Remote Similarity	NPD6649	Approved
0.624	Remote Similarity	NPD8130	Phase 1
0.624	Remote Similarity	NPD6650	Approved
0.6239	Remote Similarity	NPD3667	Approved
0.6226	Remote Similarity	NPD6925	Approved
0.6226	Remote Similarity	NPD6932	Approved
0.6226	Remote Similarity	NPD5776	Phase 2
0.6204	Remote Similarity	NPD4748	Discontinued
0.6186	Remote Similarity	NPD4755	Approved
0.6179	Remote Similarity	NPD5697	Approved
0.6179	Remote Similarity	NPD5701	Approved
0.6174	Remote Similarity	NPD7087	Discontinued
0.6168	Remote Similarity	NPD7145	Approved
0.616	Remote Similarity	NPD6883	Approved
0.616	Remote Similarity	NPD7290	Approved
0.616	Remote Similarity	NPD7102	Approved
0.616	Remote Similarity	NPD4634	Approved
0.614	Remote Similarity	NPD6051	Approved
0.614	Remote Similarity	NPD4753	Phase 2
0.6126	Remote Similarity	NPD3665	Phase 1
0.6126	Remote Similarity	NPD3133	Approved
0.6126	Remote Similarity	NPD3666	Approved
0.6124	Remote Similarity	NPD7115	Discovery
0.6121	Remote Similarity	NPD4202	Approved
0.6111	Remote Similarity	NPD6847	Approved
0.6111	Remote Similarity	NPD6869	Approved
0.6111	Remote Similarity	NPD6617	Approved
0.6111	Remote Similarity	NPD6683	Phase 2
0.609	Remote Similarity	NPD7604	Phase 2
0.6083	Remote Similarity	NPD4696	Approved
0.6083	Remote Similarity	NPD5285	Approved
0.6083	Remote Similarity	NPD5286	Approved
0.6083	Remote Similarity	NPD4700	Approved
0.608	Remote Similarity	NPD6012	Approved
0.608	Remote Similarity	NPD6014	Approved
0.608	Remote Similarity	NPD6013	Approved
0.6071	Remote Similarity	NPD6893	Approved
0.6068	Remote Similarity	NPD7748	Approved
0.6063	Remote Similarity	NPD6053	Discontinued
0.6061	Remote Similarity	NPD5983	Phase 2
0.6058	Remote Similarity	NPD7151	Approved
0.6058	Remote Similarity	NPD7152	Approved
0.6058	Remote Similarity	NPD7150	Approved
0.6055	Remote Similarity	NPD7514	Phase 3
0.6053	Remote Similarity	NPD7513	Clinical (unspecified phase)
0.6053	Remote Similarity	NPD6903	Approved
0.605	Remote Similarity	NPD7902	Approved
0.6038	Remote Similarity	NPD4190	Phase 3
0.6038	Remote Similarity	NPD5275	Approved
0.6034	Remote Similarity	NPD8035	Phase 2
0.6034	Remote Similarity	NPD7637	Suspended
0.6034	Remote Similarity	NPD8034	Phase 2
0.6033	Remote Similarity	NPD4159	Approved
0.6029	Remote Similarity	NPD8336	Approved
0.6029	Remote Similarity	NPD8337	Approved
0.6019	Remote Similarity	NPD6923	Approved
0.6019	Remote Similarity	NPD6922	Approved
0.6018	Remote Similarity	NPD6409	Approved
0.6018	Remote Similarity	NPD7521	Approved
0.6018	Remote Similarity	NPD7334	Approved
0.6018	Remote Similarity	NPD6684	Approved
0.6018	Remote Similarity	NPD7146	Approved
0.6018	Remote Similarity	NPD5330	Approved
0.6017	Remote Similarity	NPD5695	Phase 3
0.6	Remote Similarity	NPD5696	Approved
0.6	Remote Similarity	NPD5328	Approved
0.6	Remote Similarity	NPD6011	Approved
0.6	Remote Similarity	NPD6336	Discontinued
0.6	Remote Similarity	NPD4225	Approved
0.6	Remote Similarity	NPD6902	Approved
0.5984	Remote Similarity	NPD6401	Clinical (unspecified phase)
0.5984	Remote Similarity	NPD5211	Phase 2
0.5984	Remote Similarity	NPD4633	Approved
0.5984	Remote Similarity	NPD5224	Approved
0.5984	Remote Similarity	NPD5225	Approved
0.5984	Remote Similarity	NPD5226	Approved
0.5968	Remote Similarity	NPD4767	Approved
0.5968	Remote Similarity	NPD4768	Approved
0.5963	Remote Similarity	NPD4195	Approved
0.5962	Remote Similarity	NPD7143	Approved
0.5962	Remote Similarity	NPD7144	Approved
0.5935	Remote Similarity	NPD5174	Approved
0.5935	Remote Similarity	NPD5175	Approved
0.5909	Remote Similarity	NPD7509	Discontinued
0.5909	Remote Similarity	NPD7332	Phase 2
0.5902	Remote Similarity	NPD5223	Approved
0.5897	Remote Similarity	NPD7515	Phase 2
0.5897	Remote Similarity	NPD6079	Approved
0.5887	Remote Similarity	NPD5141	Approved
0.5882	Remote Similarity	NPD5210	Approved
0.5882	Remote Similarity	NPD4629	Approved
0.5882	Remote Similarity	NPD6356	Clinical (unspecified phase)
0.5877	Remote Similarity	NPD3618	Phase 1
0.5873	Remote Similarity	NPD4730	Approved
0.5873	Remote Similarity	NPD4729	Approved
0.5868	Remote Similarity	NPD8029	Clinical (unspecified phase)
0.5856	Remote Similarity	NPD6898	Phase 1
0.5854	Remote Similarity	NPD7632	Discontinued
0.5841	Remote Similarity	NPD3668	Phase 3
0.5839	Remote Similarity	NPD8074	Phase 3
0.5827	Remote Similarity	NPD4061	Clinical (unspecified phase)
0.5826	Remote Similarity	NPD4250	Approved
0.5826	Remote Similarity	NPD4251	Approved
0.5812	Remote Similarity	NPD3168	Discontinued
0.5806	Remote Similarity	NPD4754	Approved
0.5804	Remote Similarity	NPD4221	Approved
0.5804	Remote Similarity	NPD4223	Phase 3
0.5802	Remote Similarity	NPD6274	Approved
0.5798	Remote Similarity	NPD7901	Clinical (unspecified phase)
0.5798	Remote Similarity	NPD7900	Approved
0.5794	Remote Similarity	NPD1811	Approved
0.5794	Remote Similarity	NPD1810	Approved
0.5794	Remote Similarity	NPD7899	Clinical (unspecified phase)

Structure

CID23808 OpenBabel06191715352D 83 92 0 0 1 0 0 0 0 0999 V2000 -1.2948 9.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8221 4.9268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3328 0.8513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8440 3.1784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9096 1.4513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5029 2.3648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4288 7.5482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1462 -0.9758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0740 1.7648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7395 -0.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4807 2.6784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4372 7.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7285 -0.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5083 4.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9013 10.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4372 9.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4288 8.5482 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8440 5.1347 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.7942 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3218 0.6422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1408 -1.0803 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5083 2.4693 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9205 1.6603 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1016 3.3829 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7652 4.9656 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0353 10.5482 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1008 4.4656 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.6603 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7321 -4.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0353 11.5482 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.6603 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 -4.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1693 12.0482 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1962 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3033 11.5482 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.7942 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -4.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1962 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3033 10.5482 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9282 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 C 0 0 1 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 -1.3273 0.7468 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1071 3.4874 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4372 6.0482 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7674 10.5482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9013 12.0482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1693 13.0482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4372 12.0482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3033 6.5482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4372 10.0482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1693 10.0482 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 -6.0622 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5573 5.9437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 22 1 0 0 0 0 8 9 1 0 0 0 0 8 26 2 0 0 0 0 10 15 1 0 0 0 0 10 21 1 0 0 0 0 11 13 1 0 0 0 0 11 27 1 0 0 0 0 12 14 1 0 0 0 0 12 29 1 0 0 0 0 13 55 1 0 0 0 0 14 56 1 0 0 0 0 15 57 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 17 30 1 0 0 0 0 18 58 1 0 0 0 0 19 59 1 0 0 0 0 20 21 1 0 0 0 0 20 73 1 0 0 0 0 21 1 1 1 0 0 0 22 34 1 0 0 0 0 22 57 1 1 0 0 0 23 3 1 6 0 0 0 23 35 1 0 0 0 0 23 74 1 0 0 0 0 24 4 1 1 0 0 0 24 36 1 0 0 0 0 24 75 1 0 0 0 0 25 5 1 1 0 0 0 25 47 1 0 0 0 0 25 76 1 0 0 0 0 26 55 1 0 0 0 0 27 77 1 6 0 0 0 28 9 1 1 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 55 1 6 0 0 0 30 56 1 6 0 0 0 31 17 1 6 0 0 0 31 34 1 0 0 0 0 31 83 1 0 0 0 0 32 18 1 1 0 0 0 32 37 1 0 0 0 0 32 78 1 0 0 0 0 33 19 1 1 0 0 0 33 48 1 0 0 0 0 33 79 1 0 0 0 0 34 56 1 6 0 0 0 35 38 1 0 0 0 0 35 60 1 1 0 0 0 36 39 1 0 0 0 0 36 61 1 6 0 0 0 37 40 1 0 0 0 0 37 62 1 6 0 0 0 38 43 1 0 0 0 0 38 63 1 6 0 0 0 39 44 1 0 0 0 0 39 64 1 1 0 0 0 40 42 1 0 0 0 0 40 65 1 1 0 0 0 41 45 1 0 0 0 0 41 47 1 0 0 0 0 41 66 1 1 0 0 0 42 50 1 0 0 0 0 42 67 1 6 0 0 0 43 51 1 0 0 0 0 43 68 1 6 0 0 0 44 52 1 0 0 0 0 44 69 1 1 0 0 0 45 53 1 0 0 0 0 45 70 1 1 0 0 0 46 48 1 0 0 0 0 46 49 1 0 0 0 0 46 71 1 1 0 0 0 47 80 1 6 0 0 0 48 81 1 6 0 0 0 49 54 1 0 0 0 0 49 82 1 6 0 0 0 50 73 1 1 0 0 0 50 78 1 0 0 0 0 51 74 1 0 0 0 0 51 80 1 1 0 0 0 52 75 1 0 0 0 0 52 82 1 6 0 0 0 53 76 1 0 0 0 0 53 81 1 6 0 0 0 54 77 1 1 0 0 0 54 79 1 0 0 0 0 55 6 1 6 0 0 0 56 7 1 6 0 0 0 57 72 1 1 0 0 0 57 83 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	56924627
ChEMBL	CHEMBL2071190
ZINC

Physicochemical Properties

Molecular Weight:	1194.60
ALogP:	-7.7239
MLogP:	4.87
XLogP:	-0.124
# Rotatable Bonds:	38
Polar Surface Area:	404.98
# H-Bond Aceptor:	26
# H-Bond Donor:	15
# Rings:	10
# Heavy Atoms:	83

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