NPASS Natural Product

Natural Product: NPC9303

Natural Product ID:	NPC9303
Common Name:	Briarlide A
IUPAC Name:
Synonyms:
Molecular Formula:	C30H38O14
Standard InCHIKey:	PTIRHELEGDAWPU-YTKJBLBUSA-N
Standard InCHI:	InChI=1S/C30H38O14/c1-13-12-20-30(29(9,44-30)26(36)43-20)25(42-18(6)35)23-27(7,11-10-19(28(23,8)37)38-14(2)31)24(41-17(5)34)22(40-16(4)33)21(13)39-15(3)32/h10-12,19-25,37H,1-9H3/b13-12-/t19-,20+,21+,22-,23-,24+,25-,27+,28-,29+,30+/m1/s1
Canonical SMILES:	CC(=O)O[C@H]1/C(=C[C@@H]2OC(=O)[C@]3([C@@]2(O3)[C@@H]([C@@H]2[C@]([C@H]([C@@H]1OC(=O)C)OC(=O)C)(C)C=C[C@H]([C@@]2(C)O)OC(=O)C)OC(=O)C)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
NPO33162	briareum sp.	Species	Briareidae	Eukaryota				PMID[14640510]

Biological Activity

Activity Type	# Activity
Others	2

Activity Type	# Activity
Cell Line	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT616	Cell Line	MDCK	Canis lupus familiaris	CC50	=	4.74	ug/ml	26218649
NPT189	Cell Line	Vero	Chlorocebus aethiops	CC50	=	2.07	ug/ml	26218649

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 NPC9303 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	144
0.1-0.2	792
0.2-0.3	2790
0.3-0.4	5083
0.4-0.5	10930
0.5-0.6	5271
0.6-0.7	4558
0.7-0.8	1219
0.8-0.85	52
0.85-0.9	24
0.9-0.95	10
0.95-1	16

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC16313
0.9898	High Similarity	NPC324327
0.9898	High Similarity	NPC474421
0.9898	High Similarity	NPC326994
0.9898	High Similarity	NPC194620
0.9898	High Similarity	NPC72813
0.9798	High Similarity	NPC169888
0.9798	High Similarity	NPC55972
0.9798	High Similarity	NPC474664
0.9798	High Similarity	NPC14862
0.9798	High Similarity	NPC327286
0.9798	High Similarity	NPC233379
0.9796	High Similarity	NPC475802
0.97	High Similarity	NPC15218
0.9592	High Similarity	NPC4620
0.9505	High Similarity	NPC475922
0.9495	High Similarity	NPC220964
0.9495	High Similarity	NPC475676
0.9412	High Similarity	NPC161816
0.9412	High Similarity	NPC115257
0.92	High Similarity	NPC19239
0.92	High Similarity	NPC474166
0.91	High Similarity	NPC183571
0.9048	High Similarity	NPC473877
0.901	High Similarity	NPC69171
0.901	High Similarity	NPC474165
0.8846	High Similarity	NPC94377
0.8812	High Similarity	NPC164598
0.8812	High Similarity	NPC474339
0.8796	High Similarity	NPC474333
0.8762	High Similarity	NPC42662
0.875	High Similarity	NPC475587
0.875	High Similarity	NPC475510
0.8725	High Similarity	NPC471148
0.8716	High Similarity	NPC296822
0.8679	High Similarity	NPC281624
0.8667	High Similarity	NPC473939
0.8667	High Similarity	NPC473595
0.8571	High Similarity	NPC477513
0.8558	High Similarity	NPC472756
0.8544	High Similarity	NPC472754
0.8544	High Similarity	NPC149371
0.8532	High Similarity	NPC73314
0.8529	High Similarity	NPC475949
0.8519	High Similarity	NPC317687
0.8515	High Similarity	NPC471140
0.8505	High Similarity	NPC473843
0.8505	High Similarity	NPC473975
0.8505	High Similarity	NPC473594
0.8505	High Similarity	NPC474586
0.8447	Intermediate Similarity	NPC472753
0.8447	Intermediate Similarity	NPC47880
0.8426	Intermediate Similarity	NPC317107
0.8426	Intermediate Similarity	NPC194619
0.8381	Intermediate Similarity	NPC474741
0.8378	Intermediate Similarity	NPC476713
0.8378	Intermediate Similarity	NPC476712
0.8317	Intermediate Similarity	NPC475659
0.8288	Intermediate Similarity	NPC476710
0.8288	Intermediate Similarity	NPC476711
0.8286	Intermediate Similarity	NPC472755
0.8269	Intermediate Similarity	NPC264477
0.8269	Intermediate Similarity	NPC477511
0.8252	Intermediate Similarity	NPC471144
0.8235	Intermediate Similarity	NPC279621
0.8235	Intermediate Similarity	NPC473859
0.8235	Intermediate Similarity	NPC230800
0.8235	Intermediate Similarity	NPC17585
0.823	Intermediate Similarity	NPC470186
0.8214	Intermediate Similarity	NPC471146
0.8208	Intermediate Similarity	NPC471143
0.8208	Intermediate Similarity	NPC472748
0.8208	Intermediate Similarity	NPC477510
0.8182	Intermediate Similarity	NPC475971
0.8173	Intermediate Similarity	NPC477512
0.8173	Intermediate Similarity	NPC288876
0.8148	Intermediate Similarity	NPC322903
0.8137	Intermediate Similarity	NPC471141
0.8131	Intermediate Similarity	NPC472751
0.8131	Intermediate Similarity	NPC472749
0.8125	Intermediate Similarity	NPC270478
0.8119	Intermediate Similarity	NPC476300
0.8113	Intermediate Similarity	NPC475871
0.8113	Intermediate Similarity	NPC472750
0.8113	Intermediate Similarity	NPC472747
0.8113	Intermediate Similarity	NPC475945
0.8108	Intermediate Similarity	NPC477126
0.8095	Intermediate Similarity	NPC201718
0.8095	Intermediate Similarity	NPC474742
0.8077	Intermediate Similarity	NPC222303
0.8061	Intermediate Similarity	NPC478112
0.8058	Intermediate Similarity	NPC476315
0.8056	Intermediate Similarity	NPC26617
0.8039	Intermediate Similarity	NPC474247
0.8037	Intermediate Similarity	NPC146731
0.8037	Intermediate Similarity	NPC258532
0.8019	Intermediate Similarity	NPC105725
0.8019	Intermediate Similarity	NPC474747
0.8017	Intermediate Similarity	NPC310035
0.8017	Intermediate Similarity	NPC188222
0.8017	Intermediate Similarity	NPC282003
0.8	Intermediate Similarity	NPC5103
0.7982	Intermediate Similarity	NPC474286
0.7982	Intermediate Similarity	NPC475401
0.7982	Intermediate Similarity	NPC475130
0.798	Intermediate Similarity	NPC266957
0.7961	Intermediate Similarity	NPC270013
0.7961	Intermediate Similarity	NPC14961
0.7961	Intermediate Similarity	NPC107476
0.7961	Intermediate Similarity	NPC36954
0.7949	Intermediate Similarity	NPC303006
0.7946	Intermediate Similarity	NPC469463
0.7946	Intermediate Similarity	NPC469496
0.7946	Intermediate Similarity	NPC469454
0.7944	Intermediate Similarity	NPC475321
0.7941	Intermediate Similarity	NPC228451
0.7941	Intermediate Similarity	NPC212486
0.7941	Intermediate Similarity	NPC125674
0.7941	Intermediate Similarity	NPC475838
0.7928	Intermediate Similarity	NPC304180
0.7928	Intermediate Similarity	NPC179798
0.7925	Intermediate Similarity	NPC15993
0.7925	Intermediate Similarity	NPC476270
0.7921	Intermediate Similarity	NPC475748
0.7921	Intermediate Similarity	NPC51004
0.7913	Intermediate Similarity	NPC477092
0.7909	Intermediate Similarity	NPC477102
0.7905	Intermediate Similarity	NPC161855
0.7905	Intermediate Similarity	NPC473326
0.7895	Intermediate Similarity	NPC473590
0.7895	Intermediate Similarity	NPC471145
0.7895	Intermediate Similarity	NPC475305
0.7885	Intermediate Similarity	NPC39859
0.7885	Intermediate Similarity	NPC76862
0.7885	Intermediate Similarity	NPC470883
0.7885	Intermediate Similarity	NPC158416
0.7885	Intermediate Similarity	NPC54731
0.7879	Intermediate Similarity	NPC50637
0.787	Intermediate Similarity	NPC203659
0.787	Intermediate Similarity	NPC296950
0.7864	Intermediate Similarity	NPC81386
0.7864	Intermediate Similarity	NPC303942
0.7864	Intermediate Similarity	NPC474035
0.7864	Intermediate Similarity	NPC471147
0.7864	Intermediate Similarity	NPC57405
0.785	Intermediate Similarity	NPC474709
0.785	Intermediate Similarity	NPC320019
0.785	Intermediate Similarity	NPC324017
0.785	Intermediate Similarity	NPC49393
0.7845	Intermediate Similarity	NPC475003
0.7843	Intermediate Similarity	NPC20713
0.7843	Intermediate Similarity	NPC184463
0.7843	Intermediate Similarity	NPC30515
0.7838	Intermediate Similarity	NPC477103
0.7822	Intermediate Similarity	NPC307411
0.7822	Intermediate Similarity	NPC151770
0.7818	Intermediate Similarity	NPC117604
0.7818	Intermediate Similarity	NPC308191
0.781	Intermediate Similarity	NPC40812
0.7807	Intermediate Similarity	NPC477509
0.7798	Intermediate Similarity	NPC477125
0.7798	Intermediate Similarity	NPC314244
0.7798	Intermediate Similarity	NPC179891
0.7797	Intermediate Similarity	NPC67251
0.7788	Intermediate Similarity	NPC159333
0.7788	Intermediate Similarity	NPC101965
0.7788	Intermediate Similarity	NPC471142
0.7788	Intermediate Similarity	NPC475900
0.7788	Intermediate Similarity	NPC101400
0.7788	Intermediate Similarity	NPC56448
0.7787	Intermediate Similarity	NPC470185
0.7778	Intermediate Similarity	NPC260809
0.7778	Intermediate Similarity	NPC110989
0.7778	Intermediate Similarity	NPC474783
0.7778	Intermediate Similarity	NPC475873
0.7778	Intermediate Similarity	NPC232515
0.7768	Intermediate Similarity	NPC287311
0.7768	Intermediate Similarity	NPC475495
0.7767	Intermediate Similarity	NPC475912
0.7757	Intermediate Similarity	NPC98225
0.7757	Intermediate Similarity	NPC473332
0.7755	Intermediate Similarity	NPC231601
0.7745	Intermediate Similarity	NPC469368
0.7745	Intermediate Similarity	NPC179394
0.7745	Intermediate Similarity	NPC475855
0.7745	Intermediate Similarity	NPC474232
0.7745	Intermediate Similarity	NPC144133
0.7745	Intermediate Similarity	NPC65359
0.7739	Intermediate Similarity	NPC469684
0.7739	Intermediate Similarity	NPC23046
0.7736	Intermediate Similarity	NPC470188
0.7736	Intermediate Similarity	NPC208233
0.7727	Intermediate Similarity	NPC266514
0.7723	Intermediate Similarity	NPC476803
0.7723	Intermediate Similarity	NPC287089
0.7714	Intermediate Similarity	NPC473291
0.7714	Intermediate Similarity	NPC476009
0.7714	Intermediate Similarity	NPC31645
0.7712	Intermediate Similarity	NPC470265
0.7712	Intermediate Similarity	NPC23786

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC9303 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	153
0.1-0.2	1330
0.2-0.3	3556
0.3-0.4	2646
0.4-0.5	921
0.5-0.6	378
0.6-0.7	156
0.7-0.8	20
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
0.8056	Intermediate Similarity	NPD7899	Clinical (unspecified phase)
0.7921	Intermediate Similarity	NPD6698	Approved
0.7921	Intermediate Similarity	NPD46	Approved
0.7679	Intermediate Similarity	NPD6371	Approved
0.7611	Intermediate Similarity	NPD8413	Clinical (unspecified phase)
0.7524	Intermediate Similarity	NPD5282	Discontinued
0.75	Intermediate Similarity	NPD7983	Approved
0.7426	Intermediate Similarity	NPD1733	Clinical (unspecified phase)
0.7404	Intermediate Similarity	NPD7838	Discovery
0.7288	Intermediate Similarity	NPD7115	Discovery
0.7193	Intermediate Similarity	NPD6686	Approved
0.719	Intermediate Similarity	NPD8517	Approved
0.719	Intermediate Similarity	NPD8515	Approved
0.719	Intermediate Similarity	NPD8516	Approved
0.719	Intermediate Similarity	NPD8513	Phase 3
0.713	Intermediate Similarity	NPD1698	Clinical (unspecified phase)
0.7103	Intermediate Similarity	NPD5779	Approved
0.7103	Intermediate Similarity	NPD5778	Approved
0.7091	Intermediate Similarity	NPD4225	Approved
0.7069	Intermediate Similarity	NPD5955	Clinical (unspecified phase)
0.7043	Intermediate Similarity	NPD5345	Clinical (unspecified phase)
0.6983	Remote Similarity	NPD4061	Clinical (unspecified phase)
0.6981	Remote Similarity	NPD1695	Approved
0.6967	Remote Similarity	NPD6319	Approved
0.6964	Remote Similarity	NPD5344	Discontinued
0.6916	Remote Similarity	NPD5785	Approved
0.6905	Remote Similarity	NPD8074	Phase 3
0.6852	Remote Similarity	NPD6411	Approved
0.681	Remote Similarity	NPD5954	Clinical (unspecified phase)
0.6786	Remote Similarity	NPD8029	Clinical (unspecified phase)
0.6746	Remote Similarity	NPD7492	Approved
0.6726	Remote Similarity	NPD6648	Approved
0.6721	Remote Similarity	NPD8295	Clinical (unspecified phase)
0.6699	Remote Similarity	NPD5369	Approved
0.6697	Remote Similarity	NPD7637	Suspended
0.6694	Remote Similarity	NPD6054	Approved
0.6693	Remote Similarity	NPD8273	Phase 1
0.6693	Remote Similarity	NPD6616	Approved
0.6692	Remote Similarity	NPD7966	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD5764	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD6101	Approved
0.6667	Remote Similarity	NPD8297	Approved
0.6667	Remote Similarity	NPD8328	Phase 3
0.6641	Remote Similarity	NPD7078	Approved
0.6636	Remote Similarity	NPD4250	Approved
0.6636	Remote Similarity	NPD6399	Phase 3
0.6636	Remote Similarity	NPD4251	Approved
0.6635	Remote Similarity	NPD4269	Approved
0.6635	Remote Similarity	NPD4270	Approved
0.6607	Remote Similarity	NPD7839	Suspended
0.6604	Remote Similarity	NPD1694	Approved
0.6589	Remote Similarity	NPD7736	Approved
0.6587	Remote Similarity	NPD6370	Approved
0.6583	Remote Similarity	NPD6649	Approved
0.6583	Remote Similarity	NPD6650	Approved
0.6571	Remote Similarity	NPD7154	Phase 3
0.6565	Remote Similarity	NPD7260	Phase 2
0.656	Remote Similarity	NPD6059	Approved
0.6555	Remote Similarity	NPD6373	Approved
0.6555	Remote Similarity	NPD6372	Approved
0.6549	Remote Similarity	NPD6083	Phase 2
0.6549	Remote Similarity	NPD6084	Phase 2
0.6542	Remote Similarity	NPD4249	Approved
0.6542	Remote Similarity	NPD5786	Approved
0.6538	Remote Similarity	NPD7319	Approved
0.6535	Remote Similarity	NPD7642	Approved
0.6529	Remote Similarity	NPD6053	Discontinued
0.6518	Remote Similarity	NPD5695	Phase 3
0.6512	Remote Similarity	NPD8293	Discontinued
0.6508	Remote Similarity	NPD6921	Approved
0.6508	Remote Similarity	NPD6015	Approved
0.6508	Remote Similarity	NPD6016	Approved
0.6491	Remote Similarity	NPD5696	Approved
0.6491	Remote Similarity	NPD7638	Approved
0.6475	Remote Similarity	NPD4632	Approved
0.6471	Remote Similarity	NPD6899	Approved
0.6471	Remote Similarity	NPD6881	Approved
0.6457	Remote Similarity	NPD5988	Approved
0.6449	Remote Similarity	NPD5363	Approved
0.6442	Remote Similarity	NPD5790	Clinical (unspecified phase)
0.6442	Remote Similarity	NPD4821	Approved
0.6442	Remote Similarity	NPD4822	Approved
0.6442	Remote Similarity	NPD4252	Approved
0.6442	Remote Similarity	NPD4819	Approved
0.6442	Remote Similarity	NPD4820	Approved
0.6441	Remote Similarity	NPD5739	Approved
0.6441	Remote Similarity	NPD6675	Approved
0.6441	Remote Similarity	NPD6402	Approved
0.6441	Remote Similarity	NPD7128	Approved
0.6441	Remote Similarity	NPD6008	Approved
0.6436	Remote Similarity	NPD8039	Approved
0.6435	Remote Similarity	NPD7640	Approved
0.6435	Remote Similarity	NPD7639	Approved
0.6434	Remote Similarity	NPD8451	Approved
0.6434	Remote Similarity	NPD7507	Approved
0.6415	Remote Similarity	NPD6110	Phase 1
0.6415	Remote Similarity	NPD5362	Discontinued
0.6408	Remote Similarity	NPD5784	Clinical (unspecified phase)
0.6406	Remote Similarity	NPD7604	Phase 2
0.6406	Remote Similarity	NPD7830	Approved
0.6406	Remote Similarity	NPD7829	Approved
0.6393	Remote Similarity	NPD6882	Approved
0.6387	Remote Similarity	NPD5697	Approved
0.6387	Remote Similarity	NPD6412	Phase 2
0.6385	Remote Similarity	NPD8448	Approved
0.6364	Remote Similarity	NPD7102	Approved
0.6364	Remote Similarity	NPD7290	Approved
0.6364	Remote Similarity	NPD6883	Approved
0.6341	Remote Similarity	NPD8133	Approved
0.6333	Remote Similarity	NPD7320	Approved
0.6321	Remote Similarity	NPD6435	Approved
0.6321	Remote Similarity	NPD4752	Clinical (unspecified phase)
0.6321	Remote Similarity	NPD5209	Approved
0.632	Remote Similarity	NPD6009	Approved
0.6311	Remote Similarity	NPD6617	Approved
0.6311	Remote Similarity	NPD8130	Phase 1
0.6311	Remote Similarity	NPD2204	Approved
0.6311	Remote Similarity	NPD6847	Approved
0.6311	Remote Similarity	NPD6869	Approved
0.6296	Remote Similarity	NPD6082	Clinical (unspecified phase)
0.6281	Remote Similarity	NPD6014	Approved
0.6281	Remote Similarity	NPD8132	Clinical (unspecified phase)
0.6281	Remote Similarity	NPD6013	Approved
0.6281	Remote Similarity	NPD6012	Approved
0.6273	Remote Similarity	NPD6672	Approved
0.6273	Remote Similarity	NPD5737	Approved
0.6269	Remote Similarity	NPD6845	Suspended
0.625	Remote Similarity	NPD5701	Approved
0.625	Remote Similarity	NPD8444	Approved
0.625	Remote Similarity	NPD5693	Phase 1
0.625	Remote Similarity	NPD4271	Approved
0.625	Remote Similarity	NPD4268	Approved
0.625	Remote Similarity	NPD5983	Phase 2
0.625	Remote Similarity	NPD7503	Approved
0.6241	Remote Similarity	NPD8391	Approved
0.6241	Remote Similarity	NPD8392	Approved
0.6241	Remote Similarity	NPD8390	Approved
0.6231	Remote Similarity	NPD8299	Approved
0.6231	Remote Similarity	NPD8341	Approved
0.6231	Remote Similarity	NPD8342	Approved
0.6231	Remote Similarity	NPD8340	Approved
0.623	Remote Similarity	NPD4634	Approved
0.6198	Remote Similarity	NPD6011	Approved
0.6183	Remote Similarity	NPD6336	Discontinued
0.6182	Remote Similarity	NPD7524	Approved
0.6174	Remote Similarity	NPD4792	Clinical (unspecified phase)
0.6142	Remote Similarity	NPD7327	Approved
0.6142	Remote Similarity	NPD7328	Approved
0.6132	Remote Similarity	NPD5368	Approved
0.6124	Remote Similarity	NPD8274	Clinical (unspecified phase)
0.6124	Remote Similarity	NPD8033	Approved
0.6121	Remote Similarity	NPD7902	Approved
0.6119	Remote Similarity	NPD5956	Approved
0.6102	Remote Similarity	NPD1700	Approved
0.6098	Remote Similarity	NPD6421	Discontinued
0.6094	Remote Similarity	NPD7516	Approved
0.6091	Remote Similarity	NPD6098	Approved
0.609	Remote Similarity	NPD6033	Approved
0.6077	Remote Similarity	NPD8080	Discontinued
0.6071	Remote Similarity	NPD6080	Approved
0.6071	Remote Similarity	NPD6904	Approved
0.6071	Remote Similarity	NPD6673	Approved
0.6063	Remote Similarity	NPD7500	Approved
0.6058	Remote Similarity	NPD8415	Approved
0.6055	Remote Similarity	NPD7338	Clinical (unspecified phase)
0.6055	Remote Similarity	NPD6400	Clinical (unspecified phase)
0.6048	Remote Similarity	NPD6401	Clinical (unspecified phase)
0.6047	Remote Similarity	NPD8294	Approved
0.6047	Remote Similarity	NPD8377	Approved
0.6019	Remote Similarity	NPD4800	Clinical (unspecified phase)
0.6014	Remote Similarity	NPD8387	Clinical (unspecified phase)
0.6	Remote Similarity	NPD8296	Approved
0.6	Remote Similarity	NPD8380	Approved
0.6	Remote Similarity	NPD8378	Approved
0.6	Remote Similarity	NPD8379	Approved
0.6	Remote Similarity	NPD8335	Approved
0.6	Remote Similarity	NPD7748	Approved
0.5969	Remote Similarity	NPD7101	Approved
0.5969	Remote Similarity	NPD7100	Approved
0.5965	Remote Similarity	NPD6050	Approved
0.5965	Remote Similarity	NPD4810	Clinical (unspecified phase)
0.5965	Remote Similarity	NPD5284	Approved
0.5965	Remote Similarity	NPD5694	Approved
0.5965	Remote Similarity	NPD5281	Approved
0.5963	Remote Similarity	NPD5331	Approved
0.5963	Remote Similarity	NPD6695	Phase 3
0.5963	Remote Similarity	NPD5332	Approved
0.595	Remote Similarity	NPD4057	Clinical (unspecified phase)
0.595	Remote Similarity	NPD4056	Clinical (unspecified phase)
0.5948	Remote Similarity	NPD6356	Clinical (unspecified phase)
0.5948	Remote Similarity	NPD5210	Approved
0.5948	Remote Similarity	NPD4629	Approved
0.5946	Remote Similarity	NPD7334	Approved
0.5946	Remote Similarity	NPD5330	Approved
0.5946	Remote Similarity	NPD6684	Approved
0.5946	Remote Similarity	NPD7521	Approved
0.5946	Remote Similarity	NPD6409	Approved
0.5946	Remote Similarity	NPD7146	Approved
0.5938	Remote Similarity	NPD8137	Clinical (unspecified phase)
0.5929	Remote Similarity	NPD4753	Phase 2

Structure

NPC9303 OpenBabel07101719152D 44 47 0 0 1 0 0 0 0 0999 V2000 -3.2860 -2.8661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3548 0.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7268 -3.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6960 -6.1061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8361 -5.8345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1377 1.7890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0036 -1.8358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0172 -0.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7783 1.4663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3548 -2.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5068 -3.0531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3548 -1.5843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3548 -2.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2027 -0.1156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3286 -4.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6960 -5.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2605 -5.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8361 1.6867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3548 -1.5843 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7792 -0.7922 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7792 -3.3557 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8480 -3.6582 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6588 -1.5843 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0833 -3.3557 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0833 -0.7922 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7792 0.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6588 -2.5635 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5068 -1.0947 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8480 0.4896 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8480 -0.4896 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0507 0.3740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9041 -4.8376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5439 -4.6374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 -5.1447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4116 2.4788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0818 1.7234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9964 -0.2468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2027 -1.0947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3548 -4.1478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8480 -4.6374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6588 -4.1478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2343 0.7922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3548 0.0000 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 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 9 29 1 0 0 0 0 10 11 2 0 0 0 0 10 19 1 0 0 0 0 11 27 1 0 0 0 0 12 13 2 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 14 31 2 0 0 0 0 14 38 1 0 0 0 0 15 32 2 0 0 0 0 15 39 1 0 0 0 0 16 33 2 0 0 0 0 16 40 1 0 0 0 0 17 34 2 0 0 0 0 17 41 1 0 0 0 0 18 35 2 0 0 0 0 18 42 1 0 0 0 0 19 28 1 6 0 0 0 19 38 1 0 0 0 0 20 30 1 6 0 0 0 20 43 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 1 0 0 0 22 24 1 0 0 0 0 22 40 1 6 0 0 0 23 25 1 0 0 0 0 23 27 1 1 0 0 0 23 28 1 0 0 0 0 24 27 1 1 0 0 0 24 41 1 0 0 0 0 25 30 1 6 0 0 0 25 42 1 0 0 0 0 26 29 1 0 0 0 0 26 36 2 0 0 0 0 26 43 1 0 0 0 0 27 7 1 1 0 0 0 28 8 1 1 0 0 0 28 37 1 0 0 0 0 29 30 1 1 0 0 0 29 44 1 0 0 0 0 30 44 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	11354075
ChEMBL	CHEMBL450677
ZINC

Physicochemical Properties

Molecular Weight:	622.23
ALogP:	0.2303
MLogP:	3.22
XLogP:	0.959
# Rotatable Bonds:	20
Polar Surface Area:	190.56
# H-Bond Aceptor:	14
# H-Bond Donor:	1
# Rings:	4
# Heavy Atoms:	44

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