NPASS Natural Product

Natural Product: NPC2672

Natural Product ID:	NPC2672
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C29H37NO4
Standard InCHIKey:	UVYIMIFWRIPFRV-BJYPFNDOSA-N
Standard InCHI:	InChI=1S/C29H37NO4/c1-18-6-5-7-25-28(18,3)14-12-19(2)29(25,4)17-22-26(33)23(16-24(32)27(22)34)30-15-13-20-8-10-21(31)11-9-20/h6,8-11,16,19,25,30-31,34H,5,7,12-15,17H2,1-4H3/t19-,25+,28-,29+/m0/s1
Canonical SMILES:	Oc1ccc(cc1)CCNC1=CC(=O)C(=C(C1=O)C[C@]1(C)[C@@H](C)CC[C@@]2([C@H]1CCC=C2C)C)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
NPO13603	Dactylospongia metachromia	Species	Thorectidae	Eukaryota				PMID[24479418]

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
NPT1864	Cell Line	L5178Y	Mus musculus	IC50	=	1700	nM	24507920

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 NPC2672 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	138
0.1-0.2	877
0.2-0.3	2369
0.3-0.4	6327
0.4-0.5	7459
0.5-0.6	11930
0.6-0.7	1731
0.7-0.8	57
0.8-0.85	0
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8613	High Similarity	NPC119326
0.7895	Intermediate Similarity	NPC119569
0.7829	Intermediate Similarity	NPC473804
0.78	Intermediate Similarity	NPC150712
0.7744	Intermediate Similarity	NPC469671
0.7744	Intermediate Similarity	NPC126676
0.7651	Intermediate Similarity	NPC470441
0.7517	Intermediate Similarity	NPC149379
0.75	Intermediate Similarity	NPC153007
0.7333	Intermediate Similarity	NPC257390
0.7319	Intermediate Similarity	NPC222905
0.7297	Intermediate Similarity	NPC305717
0.7226	Intermediate Similarity	NPC238108
0.7219	Intermediate Similarity	NPC326966
0.72	Intermediate Similarity	NPC325651
0.7192	Intermediate Similarity	NPC154696
0.719	Intermediate Similarity	NPC475346
0.719	Intermediate Similarity	NPC475457
0.719	Intermediate Similarity	NPC475627
0.719	Intermediate Similarity	NPC18982
0.7162	Intermediate Similarity	NPC474766
0.7152	Intermediate Similarity	NPC171460
0.7152	Intermediate Similarity	NPC126859
0.7152	Intermediate Similarity	NPC120251
0.7152	Intermediate Similarity	NPC89769
0.7152	Intermediate Similarity	NPC259665
0.7143	Intermediate Similarity	NPC164947
0.7133	Intermediate Similarity	NPC8305
0.7133	Intermediate Similarity	NPC268763
0.7133	Intermediate Similarity	NPC28951
0.7133	Intermediate Similarity	NPC188867
0.7133	Intermediate Similarity	NPC281686
0.7133	Intermediate Similarity	NPC325646
0.7133	Intermediate Similarity	NPC66177
0.7133	Intermediate Similarity	NPC106551
0.7124	Intermediate Similarity	NPC474473
0.7123	Intermediate Similarity	NPC259703
0.7123	Intermediate Similarity	NPC32322
0.7114	Intermediate Similarity	NPC137416
0.7097	Intermediate Similarity	NPC43353
0.7086	Intermediate Similarity	NPC193203
0.7086	Intermediate Similarity	NPC124802
0.7071	Intermediate Similarity	NPC21162
0.7067	Intermediate Similarity	NPC71610
0.7059	Intermediate Similarity	NPC328070
0.7059	Intermediate Similarity	NPC18798
0.7055	Intermediate Similarity	NPC190501
0.7055	Intermediate Similarity	NPC318552
0.7047	Intermediate Similarity	NPC164014
0.7045	Intermediate Similarity	NPC298339
0.7039	Intermediate Similarity	NPC117899
0.7039	Intermediate Similarity	NPC25736
0.7032	Intermediate Similarity	NPC109580
0.7029	Intermediate Similarity	NPC73555
0.702	Intermediate Similarity	NPC296712
0.702	Intermediate Similarity	NPC72667
0.7006	Intermediate Similarity	NPC471152
0.7	Intermediate Similarity	NPC88141
0.6994	Remote Similarity	NPC470082
0.6987	Remote Similarity	NPC173569
0.6987	Remote Similarity	NPC477874
0.6986	Remote Similarity	NPC42657
0.6986	Remote Similarity	NPC239697
0.6986	Remote Similarity	NPC79933
0.6986	Remote Similarity	NPC473974
0.6986	Remote Similarity	NPC31296
0.6986	Remote Similarity	NPC258366
0.6974	Remote Similarity	NPC478147
0.6968	Remote Similarity	NPC473360
0.6959	Remote Similarity	NPC27581
0.6954	Remote Similarity	NPC256935
0.6954	Remote Similarity	NPC15837
0.6954	Remote Similarity	NPC254492
0.6954	Remote Similarity	NPC476353
0.6948	Remote Similarity	NPC244866
0.6946	Remote Similarity	NPC469243
0.6943	Remote Similarity	NPC7464
0.6943	Remote Similarity	NPC238412
0.6943	Remote Similarity	NPC322526
0.6943	Remote Similarity	NPC249817
0.6933	Remote Similarity	NPC144691
0.6923	Remote Similarity	NPC223207
0.6908	Remote Similarity	NPC78364
0.6908	Remote Similarity	NPC84672
0.6908	Remote Similarity	NPC69424
0.6908	Remote Similarity	NPC30491
0.6908	Remote Similarity	NPC176130
0.6908	Remote Similarity	NPC262936
0.6906	Remote Similarity	NPC69332
0.6906	Remote Similarity	NPC29989
0.6906	Remote Similarity	NPC70843
0.6906	Remote Similarity	NPC95178
0.6899	Remote Similarity	NPC22676
0.6899	Remote Similarity	NPC198621
0.6899	Remote Similarity	NPC475482
0.6899	Remote Similarity	NPC216940
0.6892	Remote Similarity	NPC473051
0.6892	Remote Similarity	NPC473050
0.6889	Remote Similarity	NPC124626
0.6882	Remote Similarity	NPC471771
0.6882	Remote Similarity	NPC304074
0.6882	Remote Similarity	NPC290755
0.6879	Remote Similarity	NPC473052
0.6879	Remote Similarity	NPC477596
0.6879	Remote Similarity	NPC473055
0.6871	Remote Similarity	NPC283760
0.6871	Remote Similarity	NPC319950
0.6867	Remote Similarity	NPC135062
0.6863	Remote Similarity	NPC96024
0.6863	Remote Similarity	NPC229894
0.6861	Remote Similarity	NPC472585
0.686	Remote Similarity	NPC314693
0.6859	Remote Similarity	NPC4170
0.6859	Remote Similarity	NPC78307
0.6855	Remote Similarity	NPC469681
0.6855	Remote Similarity	NPC473479
0.6855	Remote Similarity	NPC51531
0.6855	Remote Similarity	NPC297797
0.6855	Remote Similarity	NPC50615
0.6855	Remote Similarity	NPC471974
0.6855	Remote Similarity	NPC477849
0.6855	Remote Similarity	NPC165191
0.6855	Remote Similarity	NPC5014
0.6855	Remote Similarity	NPC46242
0.6855	Remote Similarity	NPC23667
0.6855	Remote Similarity	NPC473779
0.6855	Remote Similarity	NPC91887
0.6855	Remote Similarity	NPC469680
0.6855	Remote Similarity	NPC157284
0.6855	Remote Similarity	NPC149773
0.6855	Remote Similarity	NPC245760
0.6855	Remote Similarity	NPC114333
0.6855	Remote Similarity	NPC289358
0.6855	Remote Similarity	NPC28592
0.6855	Remote Similarity	NPC42384
0.6855	Remote Similarity	NPC469857
0.6846	Remote Similarity	NPC268348
0.6846	Remote Similarity	NPC142577
0.6845	Remote Similarity	NPC475544
0.6842	Remote Similarity	NPC471929
0.6842	Remote Similarity	NPC471930
0.6842	Remote Similarity	NPC471935
0.6839	Remote Similarity	NPC244699
0.6835	Remote Similarity	NPC471201
0.6829	Remote Similarity	NPC233702
0.6828	Remote Similarity	NPC23402
0.6828	Remote Similarity	NPC322197
0.6824	Remote Similarity	NPC226428
0.6821	Remote Similarity	NPC474532
0.6821	Remote Similarity	NPC199273
0.6818	Remote Similarity	NPC276238
0.6815	Remote Similarity	NPC477594
0.6815	Remote Similarity	NPC194970
0.6813	Remote Similarity	NPC294330
0.6811	Remote Similarity	NPC163867
0.6807	Remote Similarity	NPC473580
0.6803	Remote Similarity	NPC317784
0.6803	Remote Similarity	NPC142638
0.6802	Remote Similarity	NPC255607
0.6802	Remote Similarity	NPC3375
0.68	Remote Similarity	NPC176208
0.6792	Remote Similarity	NPC475957
0.6792	Remote Similarity	NPC36868
0.6792	Remote Similarity	NPC118366
0.679	Remote Similarity	NPC16188
0.6788	Remote Similarity	NPC34193
0.6786	Remote Similarity	NPC188677
0.6784	Remote Similarity	NPC71205
0.6779	Remote Similarity	NPC56634
0.6779	Remote Similarity	NPC164852
0.6779	Remote Similarity	NPC326079
0.6779	Remote Similarity	NPC241001
0.6776	Remote Similarity	NPC123506
0.6774	Remote Similarity	NPC45191
0.6774	Remote Similarity	NPC108129
0.6774	Remote Similarity	NPC27659
0.677	Remote Similarity	NPC172311
0.677	Remote Similarity	NPC472801
0.677	Remote Similarity	NPC473527
0.677	Remote Similarity	NPC304110
0.677	Remote Similarity	NPC27518
0.6768	Remote Similarity	NPC324081
0.6763	Remote Similarity	NPC120693
0.6763	Remote Similarity	NPC8931
0.6763	Remote Similarity	NPC261573
0.6759	Remote Similarity	NPC285350
0.6755	Remote Similarity	NPC198014
0.6755	Remote Similarity	NPC471187
0.6755	Remote Similarity	NPC307020
0.6755	Remote Similarity	NPC273683
0.6755	Remote Similarity	NPC174991
0.6752	Remote Similarity	NPC53896
0.675	Remote Similarity	NPC230811
0.675	Remote Similarity	NPC323123
0.675	Remote Similarity	NPC234548
0.675	Remote Similarity	NPC248287
0.6748	Remote Similarity	NPC246412
0.6748	Remote Similarity	NPC478164
0.6744	Remote Similarity	NPC328649
0.6742	Remote Similarity	NPC291305

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC2672 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	135
0.1-0.2	535
0.2-0.3	848
0.3-0.4	1372
0.4-0.5	3057
0.5-0.6	2567
0.6-0.7	612
0.7-0.8	35
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
0.7386	Intermediate Similarity	NPD3299	Clinical (unspecified phase)
0.7337	Intermediate Similarity	NPD5033	Approved
0.7325	Intermediate Similarity	NPD8131	Suspended
0.7273	Intermediate Similarity	NPD6835	Approved
0.7215	Intermediate Similarity	NPD7910	Clinical (unspecified phase)
0.7209	Intermediate Similarity	NPD4956	Approved
0.72	Intermediate Similarity	NPD2605	Approved
0.72	Intermediate Similarity	NPD2606	Approved
0.7191	Intermediate Similarity	NPD7283	Approved
0.7172	Intermediate Similarity	NPD2932	Approved
0.7152	Intermediate Similarity	NPD5155	Approved
0.7152	Intermediate Similarity	NPD5156	Approved
0.7133	Intermediate Similarity	NPD3637	Approved
0.7133	Intermediate Similarity	NPD9568	Approved
0.7133	Intermediate Similarity	NPD3636	Approved
0.7133	Intermediate Similarity	NPD3635	Approved
0.7126	Intermediate Similarity	NPD5039	Approved
0.7115	Intermediate Similarity	NPD7450	Phase 2
0.7103	Intermediate Similarity	NPD4093	Discontinued
0.7095	Intermediate Similarity	NPD1755	Approved
0.7086	Intermediate Similarity	NPD3595	Approved
0.7086	Intermediate Similarity	NPD3594	Approved
0.7067	Intermediate Similarity	NPD2195	Approved
0.7067	Intermediate Similarity	NPD2194	Approved
0.7063	Intermediate Similarity	NPD256	Approved
0.7063	Intermediate Similarity	NPD255	Approved
0.7055	Intermediate Similarity	NPD1751	Approved
0.7055	Intermediate Similarity	NPD3019	Approved
0.7045	Intermediate Similarity	NPD3534	Clinical (unspecified phase)
0.7042	Intermediate Similarity	NPD2234	Approved
0.7042	Intermediate Similarity	NPD2229	Approved
0.7042	Intermediate Similarity	NPD2228	Approved
0.7027	Intermediate Similarity	NPD2561	Approved
0.7027	Intermediate Similarity	NPD2562	Approved
0.7007	Intermediate Similarity	NPD2688	Clinical (unspecified phase)
0.6989	Remote Similarity	NPD5032	Approved
0.6987	Remote Similarity	NPD6636	Phase 3
0.6981	Remote Similarity	NPD3638	Discontinued
0.6949	Remote Similarity	NPD5035	Approved
0.6928	Remote Similarity	NPD3136	Phase 2
0.6923	Remote Similarity	NPD5610	Approved
0.6918	Remote Similarity	NPD5303	Approved
0.6918	Remote Similarity	NPD5304	Approved
0.6887	Remote Similarity	NPD3053	Approved
0.6887	Remote Similarity	NPD3055	Approved
0.6886	Remote Similarity	NPD7495	Discontinued
0.6883	Remote Similarity	NPD2028	Clinical (unspecified phase)
0.6852	Remote Similarity	NPD6884	Clinical (unspecified phase)
0.6852	Remote Similarity	NPD3300	Phase 2
0.6849	Remote Similarity	NPD856	Approved
0.6849	Remote Similarity	NPD16	Approved
0.6846	Remote Similarity	NPD5351	Clinical (unspecified phase)
0.6846	Remote Similarity	NPD5350	Clinical (unspecified phase)
0.6839	Remote Similarity	NPD6405	Approved
0.6839	Remote Similarity	NPD6407	Approved
0.6832	Remote Similarity	NPD8166	Discontinued
0.6826	Remote Similarity	NPD6677	Suspended
0.6821	Remote Similarity	NPD5311	Approved
0.6821	Remote Similarity	NPD5310	Approved
0.6818	Remote Similarity	NPD4497	Clinical (unspecified phase)
0.6813	Remote Similarity	NPD4256	Phase 2
0.6813	Remote Similarity	NPD4257	Approved
0.6795	Remote Similarity	NPD6346	Approved
0.6788	Remote Similarity	NPD7523	Phase 3
0.6786	Remote Similarity	NPD8019	Approved
0.6776	Remote Similarity	NPD1133	Approved
0.6776	Remote Similarity	NPD1129	Approved
0.6776	Remote Similarity	NPD1131	Approved
0.6776	Remote Similarity	NPD5937	Approved
0.6776	Remote Similarity	NPD1135	Approved
0.6776	Remote Similarity	NPD1134	Approved
0.677	Remote Similarity	NPD2976	Clinical (unspecified phase)
0.6763	Remote Similarity	NPD9608	Approved
0.6763	Remote Similarity	NPD9610	Approved
0.6761	Remote Similarity	NPD1792	Phase 2
0.6755	Remote Similarity	NPD4659	Approved
0.6753	Remote Similarity	NPD4207	Discontinued
0.6753	Remote Similarity	NPD2614	Approved
0.675	Remote Similarity	NPD4721	Approved
0.675	Remote Similarity	NPD4726	Approved
0.675	Remote Similarity	NPD4725	Approved
0.6748	Remote Similarity	NPD2422	Clinical (unspecified phase)
0.6742	Remote Similarity	NPD5031	Approved
0.6742	Remote Similarity	NPD5027	Approved
0.6742	Remote Similarity	NPD5029	Approved
0.6735	Remote Similarity	NPD318	Approved
0.6735	Remote Similarity	NPD317	Approved
0.6732	Remote Similarity	NPD7451	Discontinued
0.673	Remote Similarity	NPD6866	Clinical (unspecified phase)
0.673	Remote Similarity	NPD6867	Clinical (unspecified phase)
0.672	Remote Similarity	NPD7282	Approved
0.672	Remote Similarity	NPD5543	Approved
0.6711	Remote Similarity	NPD5238	Clinical (unspecified phase)
0.6709	Remote Similarity	NPD3528	Clinical (unspecified phase)
0.6707	Remote Similarity	NPD6682	Clinical (unspecified phase)
0.6704	Remote Similarity	NPD5026	Approved
0.6704	Remote Similarity	NPD5028	Approved
0.6704	Remote Similarity	NPD4955	Approved
0.6704	Remote Similarity	NPD4954	Approved
0.6704	Remote Similarity	NPD5034	Approved
0.6704	Remote Similarity	NPD36	Approved
0.6688	Remote Similarity	NPD4208	Discontinued
0.6688	Remote Similarity	NPD9569	Approved
0.6687	Remote Similarity	NPD4727	Phase 1
0.6686	Remote Similarity	NPD7577	Discontinued
0.6686	Remote Similarity	NPD3451	Clinical (unspecified phase)
0.6685	Remote Similarity	NPD5968	Phase 3
0.6667	Remote Similarity	NPD3645	Discontinued
0.6667	Remote Similarity	NPD3552	Approved
0.6667	Remote Similarity	NPD3026	Approved
0.6667	Remote Similarity	NPD3555	Approved
0.6667	Remote Similarity	NPD4103	Phase 2
0.6667	Remote Similarity	NPD7082	Approved
0.6667	Remote Similarity	NPD3023	Approved
0.6667	Remote Similarity	NPD4104	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD3554	Approved
0.6667	Remote Similarity	NPD3553	Approved
0.6648	Remote Similarity	NPD5466	Approved
0.6648	Remote Similarity	NPD5030	Phase 2
0.6646	Remote Similarity	NPD3845	Phase 1
0.6645	Remote Similarity	NPD5158	Clinical (unspecified phase)
0.6645	Remote Similarity	NPD5159	Phase 2
0.6645	Remote Similarity	NPD5157	Phase 1
0.6644	Remote Similarity	NPD3025	Approved
0.6644	Remote Similarity	NPD3024	Approved
0.6631	Remote Similarity	NPD4915	Approved
0.663	Remote Similarity	NPD5946	Clinical (unspecified phase)
0.6629	Remote Similarity	NPD5190	Phase 2
0.6626	Remote Similarity	NPD7066	Clinical (unspecified phase)
0.6624	Remote Similarity	NPD259	Phase 1
0.6624	Remote Similarity	NPD7715	Approved
0.6624	Remote Similarity	NPD7714	Approved
0.6623	Remote Similarity	NPD258	Approved
0.6623	Remote Similarity	NPD257	Approved
0.6612	Remote Similarity	NPD7693	Approved
0.6607	Remote Similarity	NPD3455	Phase 2
0.6604	Remote Similarity	NPD4579	Clinical (unspecified phase)
0.6604	Remote Similarity	NPD2568	Approved
0.6604	Remote Similarity	NPD6817	Clinical (unspecified phase)
0.659	Remote Similarity	NPD5709	Phase 3
0.6588	Remote Similarity	NPD5356	Approved
0.6588	Remote Similarity	NPD5355	Approved
0.6584	Remote Similarity	NPD1632	Clinical (unspecified phase)
0.6577	Remote Similarity	NPD2227	Clinical (unspecified phase)
0.6577	Remote Similarity	NPD2226	Clinical (unspecified phase)
0.6573	Remote Similarity	NPD4603	Phase 2
0.6566	Remote Similarity	NPD3536	Discontinued
0.6557	Remote Similarity	NPD5037	Approved
0.6557	Remote Similarity	NPD5038	Approved
0.6552	Remote Similarity	NPD4666	Phase 3
0.6549	Remote Similarity	NPD1444	Approved
0.6549	Remote Similarity	NPD1445	Approved
0.6546	Remote Similarity	NPD7302	Phase 3
0.6546	Remote Similarity	NPD7300	Phase 3
0.6545	Remote Similarity	NPD3281	Clinical (unspecified phase)
0.6543	Remote Similarity	NPD7702	Clinical (unspecified phase)
0.6543	Remote Similarity	NPD4388	Approved
0.6543	Remote Similarity	NPD6809	Clinical (unspecified phase)
0.6541	Remote Similarity	NPD555	Phase 2
0.6536	Remote Similarity	NPD182	Clinical (unspecified phase)
0.6534	Remote Similarity	NPD1913	Phase 1
0.6534	Remote Similarity	NPD8051	Clinical (unspecified phase)
0.6533	Remote Similarity	NPD4196	Clinical (unspecified phase)
0.6531	Remote Similarity	NPD1793	Approved
0.6531	Remote Similarity	NPD1791	Approved
0.6529	Remote Similarity	NPD6873	Phase 2
0.6524	Remote Similarity	NPD3400	Discontinued
0.6519	Remote Similarity	NPD6663	Approved
0.6516	Remote Similarity	NPD4980	Approved
0.6514	Remote Similarity	NPD3286	Discontinued
0.6509	Remote Similarity	NPD5086	Approved
0.6503	Remote Similarity	NPD5036	Approved
0.65	Remote Similarity	NPD3054	Approved
0.65	Remote Similarity	NPD3052	Approved
0.65	Remote Similarity	NPD5445	Approved
0.65	Remote Similarity	NPD5314	Approved
0.6497	Remote Similarity	NPD4575	Clinical (unspecified phase)
0.6497	Remote Similarity	NPD9536	Phase 1
0.6497	Remote Similarity	NPD9537	Phase 1
0.6497	Remote Similarity	NPD7301	Phase 3
0.6494	Remote Similarity	NPD8303	Discontinued
0.6494	Remote Similarity	NPD196	Phase 1
0.649	Remote Similarity	NPD2667	Approved
0.649	Remote Similarity	NPD2668	Approved
0.6486	Remote Similarity	NPD6836	Approved
0.6486	Remote Similarity	NPD5928	Phase 1
0.6481	Remote Similarity	NPD1537	Approved
0.6481	Remote Similarity	NPD1538	Phase 1
0.6481	Remote Similarity	NPD1519	Approved
0.6478	Remote Similarity	NPD826	Approved
0.6478	Remote Similarity	NPD3109	Approved
0.6478	Remote Similarity	NPD3061	Approved
0.6478	Remote Similarity	NPD3059	Approved
0.6478	Remote Similarity	NPD3062	Approved
0.6478	Remote Similarity	NPD3110	Approved
0.6478	Remote Similarity	NPD825	Approved
0.6474	Remote Similarity	NPD5736	Approved
0.6474	Remote Similarity	NPD5609	Approved
0.6474	Remote Similarity	NPD5608	Approved
0.6467	Remote Similarity	NPD316	Approved

Structure

NPC2672 OpenBabel07101718232D 34 37 0 0 1 0 0 0 0 0999 V2000 -3.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -0.5000 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 8.6603 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -0.8660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 0.8660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 N 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 2.5981 2.5000 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 0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 18 2 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 20 2 0 0 0 0 9 11 2 0 0 0 0 9 20 1 0 0 0 0 10 21 2 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 19 1 0 0 0 0 13 15 1 0 0 0 0 13 20 1 0 0 0 0 14 28 1 0 0 0 0 15 30 1 0 0 0 0 16 23 2 0 0 0 0 16 24 1 0 0 0 0 17 22 1 0 0 0 0 17 29 1 0 0 0 0 18 28 1 0 0 0 0 19 29 1 1 0 0 0 21 31 1 0 0 0 0 22 26 1 0 0 0 0 22 27 2 0 0 0 0 23 26 1 0 0 0 0 23 30 1 0 0 0 0 24 27 1 0 0 0 0 24 32 2 0 0 0 0 25 28 1 1 0 0 0 25 29 1 0 0 0 0 26 33 2 0 0 0 0 27 34 1 0 0 0 0 28 3 1 6 0 0 0 29 4 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL3109398
ZINC

Physicochemical Properties

Molecular Weight:	463.27
ALogP:	1.2288
MLogP:	4.1
XLogP:	8.161
# Rotatable Bonds:	12
Polar Surface Area:	86.63
# H-Bond Aceptor:	4
# H-Bond Donor:	3
# Rings:	4
# Heavy Atoms:	34

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