NPASS Natural Product

Natural Product: NPC66513

Natural Product ID:	NPC66513
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C52H82O21
Standard InCHIKey:	UJKYHLSFZJRGBL-KEBISRCLSA-N
Standard InCHI:	InChI=1S/C52H82O21/c1-23-32(57)36(61)39(64)44(68-23)72-40-35(60)25(18-53)69-45(41(40)73-43-37(62)33(58)24(55)19-65-43)70-26-20-66-42(38(63)34(26)59)71-31-10-11-48(5)27(46(31,2)3)8-12-49(6)28(48)9-13-52-29-16-47(4,21-54)14-15-51(29,22-67-52)30(56)17-50(49,52)7/h21,23-29,31-45,53,55,57-64H,8-20,22H2,1-7H3/t23-,24+,25+,26-,27-,28+,29+,31-,32-,33-,34-,35+,36+,37+,38+,39+,40-,41+,42-,43-,44-,45-,47-,48-,49+,50-,51+,52-/m0/s1
Canonical SMILES:	OC[C@H]1O[C@@H](O[C@H]2CO[C@H]([C@@H]([C@H]2O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@]34[C@@]2(C)CC(=O)[C@@]2([C@H]4C[C@@](C)(C=O)CC2)CO3)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@@H]1OC[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
NPO32586	ardisia gigantifolia stapf.	Species	Primulaceae	Eukaryota				PMID[24095094]

Biological Activity

Activity Type	# Activity
IC50	3

Activity Type	# Activity
Cell Line	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT81	Cell Line	A549	Homo sapiens	IC50	=	10020	nM	25163667
NPT181	Cell Line	Bel-7402	Homo sapiens	IC50	=	6900	nM	22727670
NPT180	Cell Line	HCT-8	Homo sapiens	IC50	=	7730	nM	DrugMatrix in vitro pharmacology data

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 NPC66513 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	297
0.1-0.2	2292
0.2-0.3	5552
0.3-0.4	9130
0.4-0.5	6773
0.5-0.6	3756
0.6-0.7	2010
0.7-0.8	978
0.8-0.85	61
0.85-0.9	16
0.9-0.95	13
0.95-1	11

Similarity Score	Similarity Level	Natural Product ID
0.9901	High Similarity	NPC87393
0.9615	High Similarity	NPC157571
0.9612	High Similarity	NPC470622
0.9604	High Similarity	NPC184805
0.9604	High Similarity	NPC273189
0.951	High Similarity	NPC138219
0.951	High Similarity	NPC40716
0.951	High Similarity	NPC475234
0.951	High Similarity	NPC471430
0.951	High Similarity	NPC475630
0.9505	High Similarity	NPC267637
0.9417	High Similarity	NPC231566
0.9417	High Similarity	NPC262567
0.9417	High Similarity	NPC471626
0.9417	High Similarity	NPC473688
0.9412	High Similarity	NPC119628
0.9412	High Similarity	NPC158367
0.9412	High Similarity	NPC158051
0.9307	High Similarity	NPC80640
0.9238	High Similarity	NPC471431
0.9231	High Similarity	NPC207693
0.9143	High Similarity	NPC22709
0.9135	High Similarity	NPC126753
0.9109	High Similarity	NPC80417
0.8899	High Similarity	NPC477465
0.8868	High Similarity	NPC469826
0.8796	High Similarity	NPC469824
0.8692	High Similarity	NPC475319
0.8692	High Similarity	NPC92890
0.8692	High Similarity	NPC202898
0.8611	High Similarity	NPC220836
0.8611	High Similarity	NPC233433
0.8611	High Similarity	NPC94086
0.8611	High Similarity	NPC273002
0.8611	High Similarity	NPC92297
0.8611	High Similarity	NPC473817
0.8611	High Similarity	NPC469825
0.8585	High Similarity	NPC469827
0.8571	High Similarity	NPC179429
0.8505	High Similarity	NPC215408
0.8462	Intermediate Similarity	NPC471374
0.8462	Intermediate Similarity	NPC471375
0.8462	Intermediate Similarity	NPC209798
0.844	Intermediate Similarity	NPC236753
0.844	Intermediate Similarity	NPC228190
0.8431	Intermediate Similarity	NPC267238
0.8431	Intermediate Similarity	NPC471373
0.8431	Intermediate Similarity	NPC253611
0.8431	Intermediate Similarity	NPC148593
0.8431	Intermediate Similarity	NPC77717
0.8396	Intermediate Similarity	NPC310031
0.8396	Intermediate Similarity	NPC80191
0.8393	Intermediate Similarity	NPC79193
0.8381	Intermediate Similarity	NPC51579
0.8381	Intermediate Similarity	NPC471427
0.8381	Intermediate Similarity	NPC471426
0.8381	Intermediate Similarity	NPC471428
0.8378	Intermediate Similarity	NPC477492
0.835	Intermediate Similarity	NPC205129
0.835	Intermediate Similarity	NPC106701
0.835	Intermediate Similarity	NPC471425
0.835	Intermediate Similarity	NPC471429
0.835	Intermediate Similarity	NPC471424
0.835	Intermediate Similarity	NPC189575
0.8333	Intermediate Similarity	NPC323231
0.8333	Intermediate Similarity	NPC171741
0.8333	Intermediate Similarity	NPC224003
0.8333	Intermediate Similarity	NPC470623
0.8333	Intermediate Similarity	NPC18724
0.8318	Intermediate Similarity	NPC107385
0.8318	Intermediate Similarity	NPC34562
0.8302	Intermediate Similarity	NPC477172
0.8288	Intermediate Similarity	NPC473062
0.8257	Intermediate Similarity	NPC203974
0.8241	Intermediate Similarity	NPC470167
0.8208	Intermediate Similarity	NPC20028
0.8158	Intermediate Similarity	NPC137414
0.812	Intermediate Similarity	NPC470478
0.8103	Intermediate Similarity	NPC207738
0.8067	Intermediate Similarity	NPC160452
0.8053	Intermediate Similarity	NPC477489
0.8034	Intermediate Similarity	NPC473645
0.8034	Intermediate Similarity	NPC267694
0.8034	Intermediate Similarity	NPC142151
0.8034	Intermediate Similarity	NPC153673
0.8034	Intermediate Similarity	NPC144644
0.8034	Intermediate Similarity	NPC37860
0.8034	Intermediate Similarity	NPC110385
0.8019	Intermediate Similarity	NPC472273
0.8017	Intermediate Similarity	NPC105800
0.8017	Intermediate Similarity	NPC470514
0.8017	Intermediate Similarity	NPC473459
0.8017	Intermediate Similarity	NPC232237
0.8017	Intermediate Similarity	NPC469822
0.8017	Intermediate Similarity	NPC470513
0.8	Intermediate Similarity	NPC181066
0.8	Intermediate Similarity	NPC284449
0.8	Intermediate Similarity	NPC475368
0.8	Intermediate Similarity	NPC472718
0.8	Intermediate Similarity	NPC469947
0.8	Intermediate Similarity	NPC470218
0.7983	Intermediate Similarity	NPC235405
0.7983	Intermediate Similarity	NPC281148
0.7983	Intermediate Similarity	NPC2370
0.7983	Intermediate Similarity	NPC44716
0.7983	Intermediate Similarity	NPC30735
0.7982	Intermediate Similarity	NPC146563
0.7966	Intermediate Similarity	NPC275225
0.7966	Intermediate Similarity	NPC68767
0.7966	Intermediate Similarity	NPC293031
0.7966	Intermediate Similarity	NPC51099
0.7963	Intermediate Similarity	NPC178853
0.7949	Intermediate Similarity	NPC135849
0.7949	Intermediate Similarity	NPC473386
0.7949	Intermediate Similarity	NPC51564
0.7949	Intermediate Similarity	NPC25663
0.7944	Intermediate Similarity	NPC472144
0.7931	Intermediate Similarity	NPC473824
0.7931	Intermediate Similarity	NPC323359
0.7931	Intermediate Similarity	NPC475119
0.7925	Intermediate Similarity	NPC475785
0.7925	Intermediate Similarity	NPC475765
0.7917	Intermediate Similarity	NPC470477
0.7905	Intermediate Similarity	NPC305418
0.7899	Intermediate Similarity	NPC235438
0.7899	Intermediate Similarity	NPC10607
0.7899	Intermediate Similarity	NPC21691
0.7899	Intermediate Similarity	NPC4749
0.7899	Intermediate Similarity	NPC249848
0.7899	Intermediate Similarity	NPC236870
0.7899	Intermediate Similarity	NPC107966
0.7899	Intermediate Similarity	NPC40775
0.7899	Intermediate Similarity	NPC187290
0.7899	Intermediate Similarity	NPC80986
0.7899	Intermediate Similarity	NPC162574
0.7899	Intermediate Similarity	NPC475591
0.789	Intermediate Similarity	NPC470172
0.789	Intermediate Similarity	NPC471254
0.7881	Intermediate Similarity	NPC476991
0.7881	Intermediate Similarity	NPC473130
0.7881	Intermediate Similarity	NPC108072
0.787	Intermediate Similarity	NPC41843
0.7863	Intermediate Similarity	NPC475899
0.7851	Intermediate Similarity	NPC273962
0.7851	Intermediate Similarity	NPC104427
0.7851	Intermediate Similarity	NPC285091
0.785	Intermediate Similarity	NPC472145
0.7845	Intermediate Similarity	NPC288205
0.7845	Intermediate Similarity	NPC75287
0.7845	Intermediate Similarity	NPC51465
0.7845	Intermediate Similarity	NPC476992
0.7845	Intermediate Similarity	NPC305267
0.7845	Intermediate Similarity	NPC469823
0.7845	Intermediate Similarity	NPC26626
0.7845	Intermediate Similarity	NPC469820
0.7845	Intermediate Similarity	NPC291903
0.7845	Intermediate Similarity	NPC37134
0.7833	Intermediate Similarity	NPC302543
0.7833	Intermediate Similarity	NPC200049
0.7833	Intermediate Similarity	NPC283417
0.7833	Intermediate Similarity	NPC257211
0.7833	Intermediate Similarity	NPC258617
0.7818	Intermediate Similarity	NPC473406
0.7818	Intermediate Similarity	NPC471253
0.7815	Intermediate Similarity	NPC242840
0.7815	Intermediate Similarity	NPC22956
0.7815	Intermediate Similarity	NPC171544
0.7815	Intermediate Similarity	NPC223301
0.7815	Intermediate Similarity	NPC297263
0.7815	Intermediate Similarity	NPC114484
0.7815	Intermediate Similarity	NPC302887
0.7815	Intermediate Similarity	NPC62725
0.7815	Intermediate Similarity	NPC222580
0.7815	Intermediate Similarity	NPC64715
0.7815	Intermediate Similarity	NPC159309
0.7815	Intermediate Similarity	NPC31838
0.7815	Intermediate Similarity	NPC187618
0.7815	Intermediate Similarity	NPC11242
0.7815	Intermediate Similarity	NPC31193
0.7815	Intermediate Similarity	NPC301449
0.7815	Intermediate Similarity	NPC104372
0.7815	Intermediate Similarity	NPC86222
0.7807	Intermediate Similarity	NPC11035
0.7807	Intermediate Similarity	NPC240734
0.7807	Intermediate Similarity	NPC275668
0.7807	Intermediate Similarity	NPC204392
0.7807	Intermediate Similarity	NPC1876
0.7807	Intermediate Similarity	NPC91838
0.7807	Intermediate Similarity	NPC274833
0.7797	Intermediate Similarity	NPC477464
0.7797	Intermediate Similarity	NPC471577
0.7788	Intermediate Similarity	NPC88337
0.7788	Intermediate Similarity	NPC18536
0.7788	Intermediate Similarity	NPC50443
0.7788	Intermediate Similarity	NPC472146
0.7788	Intermediate Similarity	NPC185529
0.7788	Intermediate Similarity	NPC475211
0.7787	Intermediate Similarity	NPC292290
0.7778	Intermediate Similarity	NPC470876
0.7778	Intermediate Similarity	NPC191827

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC66513 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	366
0.1-0.2	3395
0.2-0.3	3608
0.3-0.4	1064
0.4-0.5	441
0.5-0.6	206
0.6-0.7	75
0.7-0.8	5
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8411	Intermediate Similarity	NPD8170	Clinical (unspecified phase)
0.7778	Intermediate Similarity	NPD8295	Clinical (unspecified phase)
0.7686	Intermediate Similarity	NPD8328	Phase 3
0.7521	Intermediate Similarity	NPD8133	Approved
0.7477	Intermediate Similarity	NPD8171	Discontinued
0.7328	Intermediate Similarity	NPD8132	Clinical (unspecified phase)
0.6977	Remote Similarity	NPD7319	Approved
0.696	Remote Similarity	NPD8515	Approved
0.696	Remote Similarity	NPD8517	Approved
0.696	Remote Similarity	NPD8516	Approved
0.6875	Remote Similarity	NPD7507	Approved
0.6825	Remote Similarity	NPD8513	Phase 3
0.6807	Remote Similarity	NPD5345	Clinical (unspecified phase)
0.6769	Remote Similarity	NPD7736	Approved
0.6641	Remote Similarity	NPD6370	Approved
0.6636	Remote Similarity	NPD3670	Clinical (unspecified phase)
0.6636	Remote Similarity	NPD3669	Approved
0.6604	Remote Similarity	NPD1779	Approved
0.6604	Remote Similarity	NPD1780	Approved
0.6583	Remote Similarity	NPD6412	Phase 2
0.6565	Remote Similarity	NPD8293	Discontinued
0.6525	Remote Similarity	NPD8138	Approved
0.6525	Remote Similarity	NPD8083	Approved
0.6525	Remote Similarity	NPD8086	Approved
0.6525	Remote Similarity	NPD8082	Approved
0.6525	Remote Similarity	NPD8084	Approved
0.6525	Remote Similarity	NPD8085	Approved
0.6525	Remote Similarity	NPD8139	Approved
0.6505	Remote Similarity	NPD3703	Phase 2
0.65	Remote Similarity	NPD8393	Approved
0.6484	Remote Similarity	NPD8294	Approved
0.6484	Remote Similarity	NPD8377	Approved
0.6484	Remote Similarity	NPD6059	Approved
0.6484	Remote Similarity	NPD6054	Approved
0.6471	Remote Similarity	NPD8276	Approved
0.6471	Remote Similarity	NPD8275	Approved
0.6434	Remote Similarity	NPD8296	Approved
0.6434	Remote Similarity	NPD8380	Approved
0.6434	Remote Similarity	NPD8335	Approved
0.6434	Remote Similarity	NPD8378	Approved
0.6434	Remote Similarity	NPD8379	Approved
0.6429	Remote Similarity	NPD6940	Discontinued
0.6417	Remote Similarity	NPD8081	Approved
0.6415	Remote Similarity	NPD7329	Approved
0.6355	Remote Similarity	NPD6928	Phase 2
0.6321	Remote Similarity	NPD6697	Approved
0.6321	Remote Similarity	NPD6115	Approved
0.6321	Remote Similarity	NPD6118	Approved
0.6321	Remote Similarity	NPD6114	Approved
0.6311	Remote Similarity	NPD3181	Approved
0.6308	Remote Similarity	NPD6016	Approved
0.6308	Remote Similarity	NPD8033	Approved
0.6308	Remote Similarity	NPD6921	Approved
0.6308	Remote Similarity	NPD6015	Approved
0.6288	Remote Similarity	NPD7492	Approved
0.626	Remote Similarity	NPD5988	Approved
0.626	Remote Similarity	NPD6686	Approved
0.625	Remote Similarity	NPD1810	Approved
0.625	Remote Similarity	NPD1811	Approved
0.6241	Remote Similarity	NPD6616	Approved
0.6226	Remote Similarity	NPD6116	Phase 1
0.6194	Remote Similarity	NPD7078	Approved
0.6174	Remote Similarity	NPD8034	Phase 2
0.6174	Remote Similarity	NPD8035	Phase 2
0.6167	Remote Similarity	NPD1700	Approved
0.6148	Remote Similarity	NPD4056	Clinical (unspecified phase)
0.6148	Remote Similarity	NPD4057	Clinical (unspecified phase)
0.6132	Remote Similarity	NPD6117	Approved
0.6111	Remote Similarity	NPD8413	Clinical (unspecified phase)
0.6107	Remote Similarity	NPD6319	Approved
0.6077	Remote Similarity	NPD7328	Approved
0.6077	Remote Similarity	NPD7327	Approved
0.6058	Remote Similarity	NPD4809	Clinical (unspecified phase)
0.6058	Remote Similarity	NPD4808	Clinical (unspecified phase)
0.605	Remote Similarity	NPD7902	Approved
0.6048	Remote Similarity	NPD8140	Approved
0.6048	Remote Similarity	NPD8307	Discontinued
0.6031	Remote Similarity	NPD7516	Approved
0.6029	Remote Similarity	NPD6033	Approved
0.6019	Remote Similarity	NPD3700	Clinical (unspecified phase)
0.6019	Remote Similarity	NPD3699	Clinical (unspecified phase)
0.5962	Remote Similarity	NPD2687	Approved
0.5962	Remote Similarity	NPD2686	Approved
0.5962	Remote Similarity	NPD2254	Approved
0.5956	Remote Similarity	NPD8074	Phase 3
0.5952	Remote Similarity	NPD8306	Approved
0.5952	Remote Similarity	NPD8305	Approved
0.5943	Remote Similarity	NPD6113	Clinical (unspecified phase)
0.5938	Remote Similarity	NPD8297	Approved
0.5938	Remote Similarity	NPD6882	Approved
0.5932	Remote Similarity	NPD7748	Approved
0.5906	Remote Similarity	NPD8087	Discontinued
0.5878	Remote Similarity	NPD6009	Approved
0.5865	Remote Similarity	NPD4267	Clinical (unspecified phase)
0.5852	Remote Similarity	NPD6067	Discontinued
0.5827	Remote Similarity	NPD6373	Approved
0.5827	Remote Similarity	NPD4061	Clinical (unspecified phase)
0.5827	Remote Similarity	NPD6372	Approved
0.5821	Remote Similarity	NPD7503	Approved
0.581	Remote Similarity	NPD4245	Approved
0.581	Remote Similarity	NPD4244	Approved
0.581	Remote Similarity	NPD7532	Clinical (unspecified phase)
0.5798	Remote Similarity	NPD7901	Clinical (unspecified phase)
0.5798	Remote Similarity	NPD7900	Approved
0.5789	Remote Similarity	NPD7520	Clinical (unspecified phase)
0.5781	Remote Similarity	NPD5955	Clinical (unspecified phase)
0.5781	Remote Similarity	NPD4634	Approved
0.5769	Remote Similarity	NPD5360	Phase 3
0.5769	Remote Similarity	NPD5361	Clinical (unspecified phase)
0.5769	Remote Similarity	NPD4632	Approved
0.5763	Remote Similarity	NPD7515	Phase 2
0.5758	Remote Similarity	NPD8137	Clinical (unspecified phase)
0.5758	Remote Similarity	NPD7115	Discovery
0.575	Remote Similarity	NPD7991	Discontinued
0.5746	Remote Similarity	NPD8346	Approved
0.5746	Remote Similarity	NPD8345	Approved
0.5746	Remote Similarity	NPD8347	Approved
0.5741	Remote Similarity	NPD3702	Approved
0.5736	Remote Similarity	NPD6650	Approved
0.5736	Remote Similarity	NPD6649	Approved
0.5726	Remote Similarity	NPD8301	Approved
0.5726	Remote Similarity	NPD8300	Approved
0.5725	Remote Similarity	NPD8448	Approved
0.5714	Remote Similarity	NPD7128	Approved
0.5714	Remote Similarity	NPD8392	Approved
0.5714	Remote Similarity	NPD6675	Approved
0.5714	Remote Similarity	NPD5739	Approved
0.5714	Remote Similarity	NPD8391	Approved
0.5714	Remote Similarity	NPD3698	Phase 2
0.5714	Remote Similarity	NPD8390	Approved
0.5714	Remote Similarity	NPD6402	Approved
0.5704	Remote Similarity	NPD8269	Approved
0.5704	Remote Similarity	NPD8274	Clinical (unspecified phase)
0.5704	Remote Similarity	NPD8267	Approved
0.5704	Remote Similarity	NPD8268	Approved
0.5704	Remote Similarity	NPD8266	Approved
0.5693	Remote Similarity	NPD8299	Approved
0.5693	Remote Similarity	NPD8342	Approved
0.5693	Remote Similarity	NPD8341	Approved
0.5693	Remote Similarity	NPD8340	Approved
0.5662	Remote Similarity	NPD8080	Discontinued
0.566	Remote Similarity	NPD4789	Approved
0.5652	Remote Similarity	NPD8451	Approved
0.5625	Remote Similarity	NPD7320	Approved
0.5625	Remote Similarity	NPD6881	Approved
0.5625	Remote Similarity	NPD6899	Approved
0.5615	Remote Similarity	NPD8130	Phase 1
0.5607	Remote Similarity	NPD5777	Approved

Structure

NPC66513 OpenBabel07101718312D 73 82 0 0 1 0 0 0 0 0999 V2000 13.1573 4.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5074 3.8848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5074 3.8848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2260 4.0043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3838 0.9386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2705 2.4386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0504 0.7523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7601 3.0187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7601 0.8584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6310 1.9386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0074 1.5785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1365 2.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1365 0.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7453 2.8112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8647 1.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0256 2.6044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0501 2.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4252 1.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8271 5.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0951 2.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2188 4.1237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9749 0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2912 4.6587 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9611 6.1587 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.5592 1.6587 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0951 1.6587 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3838 2.6587 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7601 1.5785 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1450 1.6115 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7521 1.8673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6310 2.6587 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.2912 5.6587 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0951 5.6587 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2291 1.1587 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.5592 2.6587 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4252 6.1587 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0951 4.6587 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3630 1.6587 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.5592 5.6587 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6932 3.1587 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8271 2.6587 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3630 2.6587 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9611 4.1587 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.5592 4.6587 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8271 1.6587 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0074 3.0187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8258 3.2042 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3838 1.9386 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1365 1.9386 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5129 1.5785 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0646 1.2185 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5129 0.8584 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.2912 1.6587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2117 4.2431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9611 7.1587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3756 2.6491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1573 6.1587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2291 6.1587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2291 0.1587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4252 3.1587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4252 7.1587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2291 4.1587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4970 1.1587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6932 6.1587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8271 4.6587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2291 3.1587 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 11.4252 4.1587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6932 1.1587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9611 1.1587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4970 3.1587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6932 4.1587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9611 3.1587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 46 1 0 0 0 0 3 46 1 0 0 0 0 6 49 1 0 0 0 0 7 50 1 0 0 0 0 8 12 1 0 0 0 0 8 27 1 0 0 0 0 9 13 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 11 48 1 0 0 0 0 12 49 1 0 0 0 0 14 15 1 0 0 0 0 14 47 1 0 0 0 0 16 29 1 0 0 0 0 16 47 1 0 0 0 0 17 30 1 0 0 0 0 17 50 1 0 0 0 0 18 53 1 0 0 0 0 19 24 1 0 0 0 0 19 65 1 0 0 0 0 20 26 1 0 0 0 0 20 66 1 0 0 0 0 21 47 1 0 0 0 0 21 54 2 0 0 0 0 22 51 1 0 0 0 0 22 67 1 0 0 0 0 23 1 1 6 0 0 0 23 32 1 0 0 0 0 23 68 1 0 0 0 0 24 33 1 0 0 0 0 24 55 1 6 0 0 0 25 18 1 1 0 0 0 25 35 1 0 0 0 0 25 69 1 0 0 0 0 26 34 1 0 0 0 0 26 70 1 6 0 0 0 27 46 1 0 0 0 0 27 48 1 1 0 0 0 28 48 1 1 0 0 0 28 49 1 0 0 0 0 29 51 1 1 0 0 0 29 52 1 0 0 0 0 30 51 1 0 0 0 0 30 56 2 0 0 0 0 31 46 1 0 0 0 0 31 71 1 1 0 0 0 32 36 1 0 0 0 0 32 57 1 1 0 0 0 33 37 1 0 0 0 0 33 58 1 1 0 0 0 34 38 1 0 0 0 0 34 59 1 6 0 0 0 35 40 1 0 0 0 0 35 60 1 6 0 0 0 36 39 1 0 0 0 0 36 61 1 6 0 0 0 37 43 1 0 0 0 0 37 62 1 6 0 0 0 38 42 1 0 0 0 0 38 63 1 1 0 0 0 39 44 1 0 0 0 0 39 64 1 6 0 0 0 40 41 1 0 0 0 0 40 72 1 1 0 0 0 41 45 1 0 0 0 0 41 73 1 6 0 0 0 42 66 1 0 0 0 0 42 71 1 6 0 0 0 43 65 1 0 0 0 0 43 73 1 1 0 0 0 44 68 1 0 0 0 0 44 72 1 1 0 0 0 45 69 1 0 0 0 0 45 70 1 1 0 0 0 47 4 1 1 0 0 0 48 5 1 1 0 0 0 49 50 1 6 0 0 0 50 52 1 1 0 0 0 51 15 1 6 0 0 0 52 13 1 6 0 0 0 52 67 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	73354154
ChEMBL	CHEMBL2442988
ZINC

Physicochemical Properties

Molecular Weight:	1042.53
ALogP:	-4.439
MLogP:	4.87
XLogP:	1.012
# Rotatable Bonds:	27
Polar Surface Area:	319.51
# H-Bond Aceptor:	21
# H-Bond Donor:	10
# Rings:	10
# Heavy Atoms:	73

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