NPASS Natural Product

Natural Product: NPC325683

Natural Product ID:	NPC325683
Common Name:	Kabiramide K
IUPAC Name:
Synonyms:	Kabiramide K
Molecular Formula:	C46H66N4O12
Standard InCHIKey:	BURLCNUJBHPOOO-RUWUMMDESA-N
Standard InCHI:	InChI=1S/C46H66N4O12/c1-27(16-17-50(7)26-51)18-30(4)37(53)15-14-29(3)40(57-9)22-41-32(6)39(56-8)12-11-13-42-47-35(24-59-42)45-49-36(25-61-45)46-48-34(23-60-46)44(58-10)31(5)38(54)20-28(2)19-33(52)21-43(55)62-41/h11,13,16-18,23-29,31-33,38-41,44,52,54H,12,14-15,19-22H2,1-10H3/b13-11+,17-16+,30-18+/t27-,28+,29+,31+,32-,33+,38+,39+,40+,41+,44-/m1/s1
Canonical SMILES:	CO[C@H]([C@H](CCC(=O)/C(=C/[C@@H](/C=C/N(C=O)C)C)/C)C)C[C@@H]1OC(=O)C[C@@H](O)C[C@H](C)C[C@H](O)[C@H](C)[C@@H](OC)c2coc(c3nc(c4nc(/C=C/C[C@@H]([C@H]1C)OC)oc4)oc3)n2
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
NPO29155	Pachastrissa nux	NA	NA	NA				PMID[21410162]

Biological Activity

Activity Type	# Activity
IC50	2

Activity Type	# Activity
Cell Line	1
Organism	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT485	Organism	Plasmodium falciparum (isolate K1 / Thailand)	Plasmodium falciparum K1	IC50	=	390	nM	21410162
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	70	nM	21410162

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 NPC325683 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	267
0.1-0.2	1509
0.2-0.3	6758
0.3-0.4	15322
0.4-0.5	5854
0.5-0.6	1082
0.6-0.7	66
0.7-0.8	17
0.8-0.85	1
0.85-0.9	1
0.9-0.95	0
0.95-1	12

Similarity Score	Similarity Level	Natural Product ID
0.995	High Similarity	NPC37924
0.99	High Similarity	NPC477219
0.9805	High Similarity	NPC168135
0.9805	High Similarity	NPC322800
0.9756	High Similarity	NPC177432
0.9756	High Similarity	NPC299035
0.9709	High Similarity	NPC477218
0.9706	High Similarity	NPC476828
0.9559	High Similarity	NPC476826
0.9559	High Similarity	NPC476827
0.9559	High Similarity	NPC476831
0.9512	High Similarity	NPC476830
0.8962	High Similarity	NPC476832
0.8086	Intermediate Similarity	NPC476829
0.7452	Intermediate Similarity	NPC58001
0.7452	Intermediate Similarity	NPC314523
0.7304	Intermediate Similarity	NPC30527
0.726	Intermediate Similarity	NPC208297
0.726	Intermediate Similarity	NPC224395
0.7167	Intermediate Similarity	NPC477586
0.7167	Intermediate Similarity	NPC477588
0.7167	Intermediate Similarity	NPC477585
0.7167	Intermediate Similarity	NPC477590
0.7143	Intermediate Similarity	NPC258022
0.7083	Intermediate Similarity	NPC477589
0.7083	Intermediate Similarity	NPC477587
0.7059	Intermediate Similarity	NPC295653
0.7059	Intermediate Similarity	NPC107458
0.7032	Intermediate Similarity	NPC58112
0.7032	Intermediate Similarity	NPC306300
0.7032	Intermediate Similarity	NPC88938
0.692	Remote Similarity	NPC289029
0.692	Remote Similarity	NPC48323
0.6838	Remote Similarity	NPC49195
0.6833	Remote Similarity	NPC199461
0.6833	Remote Similarity	NPC103452
0.6833	Remote Similarity	NPC46313
0.6754	Remote Similarity	NPC315411
0.6695	Remote Similarity	NPC309919
0.668	Remote Similarity	NPC472436
0.6604	Remote Similarity	NPC314222
0.6604	Remote Similarity	NPC196449
0.6594	Remote Similarity	NPC315872
0.6581	Remote Similarity	NPC315061
0.6562	Remote Similarity	NPC472435
0.6535	Remote Similarity	NPC165964
0.6493	Remote Similarity	NPC211555
0.6445	Remote Similarity	NPC186452
0.6437	Remote Similarity	NPC102593
0.6437	Remote Similarity	NPC196718
0.6402	Remote Similarity	NPC12660
0.6385	Remote Similarity	NPC258048
0.6372	Remote Similarity	NPC54983
0.6353	Remote Similarity	NPC72715
0.6352	Remote Similarity	NPC314633
0.6328	Remote Similarity	NPC161801
0.6324	Remote Similarity	NPC148889
0.6314	Remote Similarity	NPC472434
0.6278	Remote Similarity	NPC471979
0.6277	Remote Similarity	NPC207620
0.6255	Remote Similarity	NPC182222
0.6254	Remote Similarity	NPC169716
0.6211	Remote Similarity	NPC316224
0.6189	Remote Similarity	NPC313804
0.6189	Remote Similarity	NPC315804
0.6165	Remote Similarity	NPC471978
0.6163	Remote Similarity	NPC58209
0.6157	Remote Similarity	NPC477979
0.6154	Remote Similarity	NPC10904
0.6151	Remote Similarity	NPC473833
0.6145	Remote Similarity	NPC140296
0.6142	Remote Similarity	NPC152620
0.6129	Remote Similarity	NPC97746
0.6105	Remote Similarity	NPC328928
0.6098	Remote Similarity	NPC53534
0.6089	Remote Similarity	NPC205372
0.6087	Remote Similarity	NPC141053
0.6084	Remote Similarity	NPC471015
0.6082	Remote Similarity	NPC131885
0.608	Remote Similarity	NPC186351
0.6061	Remote Similarity	NPC326930
0.6061	Remote Similarity	NPC475301
0.6058	Remote Similarity	NPC269367
0.6057	Remote Similarity	NPC298436
0.6047	Remote Similarity	NPC124300
0.6038	Remote Similarity	NPC310618
0.6038	Remote Similarity	NPC13603
0.6037	Remote Similarity	NPC470042
0.6031	Remote Similarity	NPC26543
0.6024	Remote Similarity	NPC220852
0.6023	Remote Similarity	NPC291609
0.6	Remote Similarity	NPC53255
0.6	Remote Similarity	NPC148896
0.6	Remote Similarity	NPC85879
0.6	Remote Similarity	NPC180668
0.6	Remote Similarity	NPC316403
0.6	Remote Similarity	NPC471013
0.5992	Remote Similarity	NPC194740
0.5985	Remote Similarity	NPC230683
0.5985	Remote Similarity	NPC209981
0.5985	Remote Similarity	NPC166712
0.5975	Remote Similarity	NPC220408
0.5962	Remote Similarity	NPC160100
0.5962	Remote Similarity	NPC188400
0.5962	Remote Similarity	NPC208364
0.5962	Remote Similarity	NPC75179
0.5959	Remote Similarity	NPC16066
0.5953	Remote Similarity	NPC285343
0.5947	Remote Similarity	NPC67401
0.5938	Remote Similarity	NPC34770
0.5932	Remote Similarity	NPC63971
0.5932	Remote Similarity	NPC91868
0.593	Remote Similarity	NPC474183
0.5911	Remote Similarity	NPC312645
0.5911	Remote Similarity	NPC185197
0.5909	Remote Similarity	NPC203373
0.5902	Remote Similarity	NPC146418
0.5894	Remote Similarity	NPC324619
0.5894	Remote Similarity	NPC475315
0.5891	Remote Similarity	NPC240384
0.5891	Remote Similarity	NPC184680
0.5887	Remote Similarity	NPC314270
0.5882	Remote Similarity	NPC260434
0.5875	Remote Similarity	NPC317572
0.5871	Remote Similarity	NPC173250
0.587	Remote Similarity	NPC314254
0.587	Remote Similarity	NPC313966
0.5869	Remote Similarity	NPC470784
0.5869	Remote Similarity	NPC470785
0.5861	Remote Similarity	NPC227824
0.5861	Remote Similarity	NPC314834
0.5858	Remote Similarity	NPC120513
0.5856	Remote Similarity	NPC475533
0.5853	Remote Similarity	NPC57453
0.5846	Remote Similarity	NPC168922
0.5844	Remote Similarity	NPC287208
0.5843	Remote Similarity	NPC329982
0.5841	Remote Similarity	NPC475455
0.584	Remote Similarity	NPC323969
0.5837	Remote Similarity	NPC284888
0.5836	Remote Similarity	NPC476514
0.5833	Remote Similarity	NPC1608
0.583	Remote Similarity	NPC282346
0.5827	Remote Similarity	NPC315893
0.5827	Remote Similarity	NPC473800
0.5827	Remote Similarity	NPC313587
0.5827	Remote Similarity	NPC244536
0.5827	Remote Similarity	NPC181081
0.5827	Remote Similarity	NPC316110
0.5826	Remote Similarity	NPC472286
0.5826	Remote Similarity	NPC472287
0.5824	Remote Similarity	NPC99891
0.5823	Remote Similarity	NPC281049
0.582	Remote Similarity	NPC217176
0.582	Remote Similarity	NPC14288
0.581	Remote Similarity	NPC473449
0.5808	Remote Similarity	NPC101350
0.5806	Remote Similarity	NPC85702
0.5802	Remote Similarity	NPC314297
0.5802	Remote Similarity	NPC315545
0.5798	Remote Similarity	NPC321592
0.5798	Remote Similarity	NPC102008
0.5798	Remote Similarity	NPC471004
0.5798	Remote Similarity	NPC54803
0.5797	Remote Similarity	NPC101312
0.5797	Remote Similarity	NPC473639
0.5796	Remote Similarity	NPC123839
0.5794	Remote Similarity	NPC478141
0.5789	Remote Similarity	NPC89508
0.5787	Remote Similarity	NPC319232
0.5787	Remote Similarity	NPC24370
0.5785	Remote Similarity	NPC472259
0.5781	Remote Similarity	NPC322135
0.5781	Remote Similarity	NPC223409
0.5777	Remote Similarity	NPC54066
0.5775	Remote Similarity	NPC329631
0.5774	Remote Similarity	NPC18487
0.5772	Remote Similarity	NPC215837
0.5769	Remote Similarity	NPC28945
0.5769	Remote Similarity	NPC15801
0.5769	Remote Similarity	NPC235685
0.5766	Remote Similarity	NPC100734
0.5766	Remote Similarity	NPC315634
0.5766	Remote Similarity	NPC88923
0.5761	Remote Similarity	NPC314855
0.5761	Remote Similarity	NPC313345
0.5761	Remote Similarity	NPC315638
0.5761	Remote Similarity	NPC313796
0.576	Remote Similarity	NPC303658
0.5759	Remote Similarity	NPC256912
0.5756	Remote Similarity	NPC129897
0.5755	Remote Similarity	NPC478158
0.5753	Remote Similarity	NPC475619
0.5748	Remote Similarity	NPC212766
0.5748	Remote Similarity	NPC289423
0.5742	Remote Similarity	NPC33949
0.5742	Remote Similarity	NPC100547
0.5735	Remote Similarity	NPC191489
0.5725	Remote Similarity	NPC475816
0.5725	Remote Similarity	NPC314882

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC325683 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	186
0.1-0.2	573
0.2-0.3	1604
0.3-0.4	3328
0.4-0.5	2761
0.5-0.6	660
0.6-0.7	48
0.7-0.8	1
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7104	Intermediate Similarity	NPD7896	Approved
0.6622	Remote Similarity	NPD6347	Phase 2
0.6597	Remote Similarity	NPD6974	Phase 3
0.6594	Remote Similarity	NPD6444	Clinical (unspecified phase)
0.652	Remote Similarity	NPD7490	Discontinued
0.6492	Remote Similarity	NPD7853	Phase 2
0.6459	Remote Similarity	NPD8370	Discontinued
0.6397	Remote Similarity	NPD7284	Clinical (unspecified phase)
0.6371	Remote Similarity	NPD7031	Phase 1
0.6352	Remote Similarity	NPD7547	Clinical (unspecified phase)
0.6333	Remote Similarity	NPD2433	Clinical (unspecified phase)
0.6296	Remote Similarity	NPD7180	Phase 3
0.6292	Remote Similarity	NPD4667	Clinical (unspecified phase)
0.6277	Remote Similarity	NPD7690	Clinical (unspecified phase)
0.6239	Remote Similarity	NPD2779	Approved
0.6194	Remote Similarity	NPD6247	Clinical (unspecified phase)
0.6169	Remote Similarity	NPD3263	Phase 3
0.616	Remote Similarity	NPD4898	Clinical (unspecified phase)
0.6142	Remote Similarity	NPD4368	Phase 2
0.6126	Remote Similarity	NPD2951	Discontinued
0.6125	Remote Similarity	NPD5922	Phase 3
0.6118	Remote Similarity	NPD4394	Clinical (unspecified phase)
0.6116	Remote Similarity	NPD3945	Discontinued
0.6113	Remote Similarity	NPD8356	Approved
0.6111	Remote Similarity	NPD2778	Approved
0.6109	Remote Similarity	NPD7022	Phase 2
0.6096	Remote Similarity	NPD5924	Discontinued
0.6094	Remote Similarity	NPD5908	Clinical (unspecified phase)
0.6092	Remote Similarity	NPD6525	Clinical (unspecified phase)
0.608	Remote Similarity	NPD7268	Clinical (unspecified phase)
0.608	Remote Similarity	NPD8430	Approved
0.6058	Remote Similarity	NPD3392	Approved
0.6054	Remote Similarity	NPD8324	Phase 2
0.6053	Remote Similarity	NPD3801	Clinical (unspecified phase)
0.6047	Remote Similarity	NPD8116	Phase 3
0.6047	Remote Similarity	NPD8117	Approved
0.6041	Remote Similarity	NPD5443	Clinical (unspecified phase)
0.6041	Remote Similarity	NPD8279	Clinical (unspecified phase)
0.604	Remote Similarity	NPD5640	Discontinued
0.6039	Remote Similarity	NPD3006	Discontinued
0.6038	Remote Similarity	NPD8255	Phase 2
0.6033	Remote Similarity	NPD6567	Clinical (unspecified phase)
0.6031	Remote Similarity	NPD2921	Clinical (unspecified phase)
0.6031	Remote Similarity	NPD5482	Discontinued
0.6025	Remote Similarity	NPD3507	Phase 2
0.6025	Remote Similarity	NPD6169	Phase 1
0.6023	Remote Similarity	NPD5532	Phase 2
0.6016	Remote Similarity	NPD4958	Clinical (unspecified phase)
0.6008	Remote Similarity	NPD5866	Approved
0.5984	Remote Similarity	NPD6824	Clinical (unspecified phase)
0.5977	Remote Similarity	NPD8375	Approved
0.5975	Remote Similarity	NPD6857	Phase 3
0.5968	Remote Similarity	NPD8479	Phase 2
0.5968	Remote Similarity	NPD7589	Clinical (unspecified phase)
0.5962	Remote Similarity	NPD8463	Approved
0.5961	Remote Similarity	NPD4373	Phase 2
0.5959	Remote Similarity	NPD1638	Discovery
0.5959	Remote Similarity	NPD5293	Phase 2
0.5956	Remote Similarity	NPD7393	Clinical (unspecified phase)
0.5946	Remote Similarity	NPD7417	Discontinued
0.5945	Remote Similarity	NPD1867	Approved
0.594	Remote Similarity	NPD8247	Approved
0.594	Remote Similarity	NPD8246	Approved
0.5932	Remote Similarity	NPD8371	Clinical (unspecified phase)
0.5916	Remote Similarity	NPD8291	Clinical (unspecified phase)
0.5907	Remote Similarity	NPD7885	Phase 2
0.5907	Remote Similarity	NPD7886	Phase 2
0.5906	Remote Similarity	NPD8374	Phase 3
0.5906	Remote Similarity	NPD4952	Phase 3
0.5904	Remote Similarity	NPD5850	Phase 3
0.5882	Remote Similarity	NPD1505	Phase 2
0.5878	Remote Similarity	NPD5483	Clinical (unspecified phase)
0.5875	Remote Similarity	NPD8329	Phase 3
0.5875	Remote Similarity	NPD3074	Discontinued
0.587	Remote Similarity	NPD8160	Phase 2
0.587	Remote Similarity	NPD7053	Clinical (unspecified phase)
0.5868	Remote Similarity	NPD4392	Phase 2
0.5866	Remote Similarity	NPD1955	Discontinued
0.5862	Remote Similarity	NPD6716	Phase 1
0.5843	Remote Similarity	NPD6252	Clinical (unspecified phase)
0.5843	Remote Similarity	NPD1480	Clinical (unspecified phase)
0.584	Remote Similarity	NPD6495	Clinical (unspecified phase)
0.5827	Remote Similarity	NPD7994	Phase 2
0.5827	Remote Similarity	NPD4086	Phase 1
0.5824	Remote Similarity	NPD5450	Discontinued
0.5823	Remote Similarity	NPD7878	Phase 2
0.5811	Remote Similarity	NPD4369	Phase 2
0.5805	Remote Similarity	NPD5857	Phase 3
0.5804	Remote Similarity	NPD8104	Phase 3
0.5798	Remote Similarity	NPD7796	Approved
0.5798	Remote Similarity	NPD7777	Approved
0.5798	Remote Similarity	NPD7797	Approved
0.5798	Remote Similarity	NPD7778	Approved
0.5798	Remote Similarity	NPD53	Approved
0.5796	Remote Similarity	NPD4900	Clinical (unspecified phase)
0.5783	Remote Similarity	NPD8327	Clinical (unspecified phase)
0.5783	Remote Similarity	NPD8326	Phase 3
0.5783	Remote Similarity	NPD8325	Phase 3
0.5781	Remote Similarity	NPD5479	Discontinued
0.5781	Remote Similarity	NPD1659	Phase 1
0.5775	Remote Similarity	NPD6741	Clinical (unspecified phase)
0.5772	Remote Similarity	NPD7070	Clinical (unspecified phase)
0.5772	Remote Similarity	NPD5416	Discontinued
0.5766	Remote Similarity	NPD7803	Approved
0.5765	Remote Similarity	NPD3259	Approved
0.5759	Remote Similarity	NPD6962	Phase 2
0.5745	Remote Similarity	NPD6023	Discontinued
0.5741	Remote Similarity	NPD4322	Discontinued
0.5736	Remote Similarity	NPD5817	Discontinued
0.5735	Remote Similarity	NPD7708	Approved
0.5734	Remote Similarity	NPD8421	Discontinued
0.5732	Remote Similarity	NPD772	Phase 3
0.573	Remote Similarity	NPD6627	Discontinued
0.5725	Remote Similarity	NPD8289	Discontinued
0.5725	Remote Similarity	NPD5887	Clinical (unspecified phase)
0.5724	Remote Similarity	NPD8460	Approved
0.5724	Remote Similarity	NPD8459	Approved
0.5709	Remote Similarity	NPD7703	Clinical (unspecified phase)
0.5709	Remote Similarity	NPD8107	Approved
0.5709	Remote Similarity	NPD7470	Discontinued
0.5703	Remote Similarity	NPD6790	Phase 1
0.5703	Remote Similarity	NPD5417	Clinical (unspecified phase)
0.5703	Remote Similarity	NPD7538	Clinical (unspecified phase)
0.5699	Remote Similarity	NPD7955	Approved
0.5699	Remote Similarity	NPD7956	Approved
0.5698	Remote Similarity	NPD8372	Clinical (unspecified phase)
0.5697	Remote Similarity	NPD5632	Approved
0.5694	Remote Similarity	NPD8108	Approved
0.5689	Remote Similarity	NPD7416	Clinical (unspecified phase)
0.5685	Remote Similarity	NPD8097	Phase 3
0.5685	Remote Similarity	NPD8096	Phase 3
0.5683	Remote Similarity	NPD8049	Phase 2
0.5681	Remote Similarity	NPD7710	Clinical (unspecified phase)
0.5677	Remote Similarity	NPD8359	Phase 2
0.5673	Remote Similarity	NPD8322	Phase 2
0.5672	Remote Similarity	NPD6475	Phase 2
0.5668	Remote Similarity	NPD5726	Clinical (unspecified phase)
0.5668	Remote Similarity	NPD1166	Clinical (unspecified phase)
0.5666	Remote Similarity	NPD8253	Phase 3
0.5665	Remote Similarity	NPD1927	Discontinued
0.566	Remote Similarity	NPD4334	Discontinued
0.5659	Remote Similarity	NPD5022	Discontinued
0.5655	Remote Similarity	NPD3328	Phase 2
0.5649	Remote Similarity	NPD5512	Phase 3
0.5643	Remote Similarity	NPD5499	Approved
0.5639	Remote Similarity	NPD7921	Approved
0.5638	Remote Similarity	NPD6863	Phase 2
0.5637	Remote Similarity	NPD7688	Phase 1
0.5636	Remote Similarity	NPD5461	Discontinued
0.5635	Remote Similarity	NPD6198	Phase 1
0.5634	Remote Similarity	NPD4896	Clinical (unspecified phase)
0.5634	Remote Similarity	NPD6231	Phase 3
0.5633	Remote Similarity	NPD4901	Clinical (unspecified phase)
0.5633	Remote Similarity	NPD8357	Approved
0.5625	Remote Similarity	NPD3925	Approved
0.5622	Remote Similarity	NPD7069	Discontinued
0.5622	Remote Similarity	NPD7605	Discovery
0.5618	Remote Similarity	NPD5488	Discontinued
0.5612	Remote Similarity	NPD7924	Phase 2
0.5612	Remote Similarity	NPD7925	Phase 2
0.5609	Remote Similarity	NPD2311	Clinical (unspecified phase)
0.5605	Remote Similarity	NPD2081	Clinical (unspecified phase)

Structure

CID325683 OpenBabel06191716182D 62 65 0 0 1 0 0 0 0 0999 V2000 -10.5470 4.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0843 -3.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3272 -1.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7448 2.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9082 -2.9562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3418 -0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9681 4.2627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3129 1.6507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1513 1.6233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5198 -1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5971 1.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9619 0.7960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1445 1.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5360 0.5828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5287 0.4623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9535 4.0217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5616 4.9416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3382 2.9811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6302 -2.7152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5383 -2.7152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5971 -2.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3418 -0.8955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8113 1.2423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7245 0.6231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1769 5.9822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9462 3.9011 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0843 -2.7815 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.9352 -0.2166 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.7375 2.1817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5714 -2.2077 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3491 -0.2250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1445 -2.5201 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9511 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5383 1.7152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2067 0.7960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1294 1.2617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0240 -2.5201 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2175 0.3090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9425 -0.0961 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3491 -0.7750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6302 1.7152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9619 -1.7960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2067 -1.7960 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0240 1.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0843 1.7815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5714 1.2077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5689 5.0622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1842 6.1027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6092 -3.4056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1221 1.1412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5593 -3.4056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7848 -2.3641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1525 0.6636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5506 0.8239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3837 -2.3641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3573 1.2423 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 -2.1332 0.9852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2175 -1.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 30 1 0 0 0 0 7 50 1 0 0 0 0 8 56 1 0 0 0 0 9 57 1 0 0 0 0 10 58 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 39 1 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 14 29 1 0 0 0 0 15 37 1 0 0 0 0 16 17 2 0 0 0 0 16 27 1 0 0 0 0 17 50 1 0 0 0 0 18 27 1 0 0 0 0 18 30 2 0 0 0 0 19 28 1 0 0 0 0 19 33 1 0 0 0 0 20 28 1 0 0 0 0 20 38 1 0 0 0 0 21 33 1 0 0 0 0 21 43 1 0 0 0 0 23 34 2 0 0 0 0 23 60 1 0 0 0 0 24 35 2 0 0 0 0 24 59 1 0 0 0 0 25 36 2 0 0 0 0 25 61 1 0 0 0 0 26 50 1 0 0 0 0 26 51 2 0 0 0 0 27 1 1 6 0 0 0 28 2 1 1 0 0 0 29 3 1 1 0 0 0 29 40 1 0 0 0 0 30 37 1 0 0 0 0 31 5 1 1 0 0 0 31 38 1 0 0 0 0 31 44 1 0 0 0 0 32 6 1 6 0 0 0 32 39 1 0 0 0 0 32 41 1 0 0 0 0 33 52 1 6 0 0 0 34 44 1 0 0 0 0 34 48 1 0 0 0 0 35 45 1 0 0 0 0 35 47 1 0 0 0 0 36 46 1 0 0 0 0 36 49 1 0 0 0 0 37 53 2 0 0 0 0 38 54 1 1 0 0 0 39 56 1 1 0 0 0 40 22 1 1 0 0 0 40 57 1 0 0 0 0 41 22 1 1 0 0 0 41 62 1 0 0 0 0 42 47 2 0 0 0 0 42 59 1 0 0 0 0 43 55 2 0 0 0 0 43 62 1 0 0 0 0 44 58 1 6 0 0 0 45 49 2 0 0 0 0 45 61 1 0 0 0 0 46 48 2 0 0 0 0 46 60 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	53262841
ChEMBL	CHEMBL1802298
ZINC

Physicochemical Properties

Molecular Weight:	866.47
ALogP:	0.0028
MLogP:	4.76
XLogP:	3.818
# Rotatable Bonds:	26
Polar Surface Area:	209.92
# H-Bond Aceptor:	13
# H-Bond Donor:	2
# Rings:	4
# Heavy Atoms:	62

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