NPASS Natural Product

Natural Product: NPC261709

Natural Product ID:	NPC261709
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C28H35NO5
Standard InCHIKey:	JQLNBKBPJIXYBO-YHBIJTCLSA-N
Standard InCHI:	InChI=1S/C28H35NO5/c1-16-9-8-12-21-26(32)19(4)18(3)24-22(15-20-10-6-5-7-11-20)29-27(33)28(21,24)34-23(30)14-13-17(2)25(16)31/h5-8,10-14,16-17,21-22,24-26,31-32H,9,15H2,1-4H3,(H,29,33)/b12-8+,14-13+/t16-,17-,21-,22-,24-,25+,26+,28+/m0/s1
Canonical SMILES:	O=C1/C=C/[C@H](C)[C@H](O)[C@@H](C)C/C=C/[C@@H]2[C@]3(O1)C(=N[C@H]([C@@H]3C(=C([C@H]2O)C)C)Cc1ccccc1)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
NPO33507	spicaria elegans	Species	NA	NA				PMID[16792402]

Biological Activity

Activity Type	# Activity
IC50	2

Activity Type	# Activity
Cell Line	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT168	Cell Line	P388	Mus musculus	IC50	=	56000	nM	15787442
NPT81	Cell Line	A549	Homo sapiens	IC50	=	21000	nM	19606850

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 NPC261709 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	93
0.1-0.2	581
0.2-0.3	1229
0.3-0.4	3380
0.4-0.5	10041
0.5-0.6	13792
0.6-0.7	1665
0.7-0.8	84
0.8-0.85	8
0.85-0.9	7
0.9-0.95	5
0.95-1	4

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC111586
1.0	High Similarity	NPC108852
0.9559	High Similarity	NPC31171
0.9559	High Similarity	NPC237240
0.9353	High Similarity	NPC201692
0.9209	High Similarity	NPC173934
0.9104	High Similarity	NPC90693
0.9104	High Similarity	NPC64897
0.9008	High Similarity	NPC278097
0.8824	High Similarity	NPC228511
0.8794	High Similarity	NPC49565
0.8784	High Similarity	NPC156348
0.8777	High Similarity	NPC239770
0.8759	High Similarity	NPC279045
0.8759	High Similarity	NPC113325
0.8593	High Similarity	NPC295478
0.8429	Intermediate Similarity	NPC175870
0.8403	Intermediate Similarity	NPC262216
0.8273	Intermediate Similarity	NPC42423
0.8247	Intermediate Similarity	NPC15506
0.8235	Intermediate Similarity	NPC472414
0.8188	Intermediate Similarity	NPC4108
0.8188	Intermediate Similarity	NPC71271
0.8042	Intermediate Similarity	NPC208725
0.7826	Intermediate Similarity	NPC472415
0.771	Intermediate Similarity	NPC122926
0.771	Intermediate Similarity	NPC113012
0.7676	Intermediate Similarity	NPC472413
0.7676	Intermediate Similarity	NPC116057
0.7669	Intermediate Similarity	NPC477115
0.75	Intermediate Similarity	NPC475328
0.7485	Intermediate Similarity	NPC475345
0.7448	Intermediate Similarity	NPC183722
0.744	Intermediate Similarity	NPC475649
0.7421	Intermediate Similarity	NPC235460
0.7413	Intermediate Similarity	NPC470158
0.7413	Intermediate Similarity	NPC45821
0.7413	Intermediate Similarity	NPC475933
0.7405	Intermediate Similarity	NPC217801
0.7394	Intermediate Similarity	NPC472373
0.7394	Intermediate Similarity	NPC278272
0.7394	Intermediate Similarity	NPC120667
0.7386	Intermediate Similarity	NPC328824
0.7379	Intermediate Similarity	NPC93632
0.7376	Intermediate Similarity	NPC160493
0.7365	Intermediate Similarity	NPC476113
0.7361	Intermediate Similarity	NPC476972
0.7361	Intermediate Similarity	NPC476971
0.7343	Intermediate Similarity	NPC471758
0.7324	Intermediate Similarity	NPC12016
0.7319	Intermediate Similarity	NPC470820
0.731	Intermediate Similarity	NPC58061
0.7308	Intermediate Similarity	NPC470274
0.7292	Intermediate Similarity	NPC476970
0.729	Intermediate Similarity	NPC94602
0.729	Intermediate Similarity	NPC476757
0.7259	Intermediate Similarity	NPC323007
0.7234	Intermediate Similarity	NPC190663
0.7203	Intermediate Similarity	NPC473871
0.7203	Intermediate Similarity	NPC473870
0.7192	Intermediate Similarity	NPC230331
0.7183	Intermediate Similarity	NPC476184
0.7183	Intermediate Similarity	NPC476281
0.7161	Intermediate Similarity	NPC44649
0.716	Intermediate Similarity	NPC203005
0.7153	Intermediate Similarity	NPC470815
0.7133	Intermediate Similarity	NPC473889
0.7126	Intermediate Similarity	NPC327699
0.7124	Intermediate Similarity	NPC472547
0.7114	Intermediate Similarity	NPC476976
0.7114	Intermediate Similarity	NPC80599
0.7113	Intermediate Similarity	NPC476183
0.7111	Intermediate Similarity	NPC182549
0.7111	Intermediate Similarity	NPC114741
0.7105	Intermediate Similarity	NPC39549
0.7103	Intermediate Similarity	NPC284022
0.7092	Intermediate Similarity	NPC237420
0.7089	Intermediate Similarity	NPC185404
0.7083	Intermediate Similarity	NPC476278
0.7067	Intermediate Similarity	NPC477680
0.7063	Intermediate Similarity	NPC311175
0.7063	Intermediate Similarity	NPC300827
0.7063	Intermediate Similarity	NPC473439
0.7063	Intermediate Similarity	NPC37641
0.7051	Intermediate Similarity	NPC475578
0.7051	Intermediate Similarity	NPC135121
0.7051	Intermediate Similarity	NPC260194
0.7047	Intermediate Similarity	NPC476977
0.7045	Intermediate Similarity	NPC473300
0.7045	Intermediate Similarity	NPC453583
0.7045	Intermediate Similarity	NPC471754
0.7045	Intermediate Similarity	NPC317882
0.7045	Intermediate Similarity	NPC475336
0.7039	Intermediate Similarity	NPC472545
0.7039	Intermediate Similarity	NPC472551
0.7034	Intermediate Similarity	NPC476260
0.7034	Intermediate Similarity	NPC476241
0.7032	Intermediate Similarity	NPC473922
0.7021	Intermediate Similarity	NPC84129
0.7014	Intermediate Similarity	NPC70973
0.7007	Intermediate Similarity	NPC171007
0.7007	Intermediate Similarity	NPC190849
0.7006	Intermediate Similarity	NPC313414
0.7006	Intermediate Similarity	NPC33372
0.7006	Intermediate Similarity	NPC473541
0.7006	Intermediate Similarity	NPC67246
0.7	Intermediate Similarity	NPC275839
0.7	Intermediate Similarity	NPC476476
0.6993	Remote Similarity	NPC80150
0.6986	Remote Similarity	NPC476179
0.6986	Remote Similarity	NPC476125
0.698	Remote Similarity	NPC473443
0.698	Remote Similarity	NPC472388
0.6978	Remote Similarity	NPC1986
0.6978	Remote Similarity	NPC474544
0.6972	Remote Similarity	NPC314992
0.6972	Remote Similarity	NPC89324
0.6968	Remote Similarity	NPC470616
0.6968	Remote Similarity	NPC475128
0.6968	Remote Similarity	NPC470617
0.6963	Remote Similarity	NPC37115
0.6963	Remote Similarity	NPC136962
0.6962	Remote Similarity	NPC339338
0.6962	Remote Similarity	NPC227905
0.6962	Remote Similarity	NPC146097
0.6957	Remote Similarity	NPC234376
0.695	Remote Similarity	NPC2265
0.6949	Remote Similarity	NPC473400
0.6949	Remote Similarity	NPC471629
0.6949	Remote Similarity	NPC206211
0.6949	Remote Similarity	NPC306001
0.6949	Remote Similarity	NPC275170
0.6949	Remote Similarity	NPC324251
0.6928	Remote Similarity	NPC477557
0.6923	Remote Similarity	NPC201244
0.6923	Remote Similarity	NPC477217
0.6918	Remote Similarity	NPC12881
0.6918	Remote Similarity	NPC140118
0.6913	Remote Similarity	NPC225103
0.6909	Remote Similarity	NPC476750
0.6906	Remote Similarity	NPC265002
0.6906	Remote Similarity	NPC273814
0.6903	Remote Similarity	NPC100913
0.6903	Remote Similarity	NPC275592
0.6903	Remote Similarity	NPC116742
0.6903	Remote Similarity	NPC139243
0.6899	Remote Similarity	NPC472556
0.6897	Remote Similarity	NPC473749
0.6889	Remote Similarity	NPC321072
0.6889	Remote Similarity	NPC242662
0.6889	Remote Similarity	NPC215892
0.6889	Remote Similarity	NPC191193
0.6887	Remote Similarity	NPC209851
0.6884	Remote Similarity	NPC133308
0.6879	Remote Similarity	NPC91703
0.6875	Remote Similarity	NPC45777
0.6875	Remote Similarity	NPC477061
0.6871	Remote Similarity	NPC114927
0.6871	Remote Similarity	NPC474532
0.6871	Remote Similarity	NPC473083
0.6867	Remote Similarity	NPC475138
0.6863	Remote Similarity	NPC6570
0.6859	Remote Similarity	NPC224491
0.6859	Remote Similarity	NPC27377
0.6859	Remote Similarity	NPC291599
0.6859	Remote Similarity	NPC41481
0.6859	Remote Similarity	NPC118080
0.6859	Remote Similarity	NPC97947
0.6859	Remote Similarity	NPC87448
0.6859	Remote Similarity	NPC472576
0.6853	Remote Similarity	NPC310467
0.6853	Remote Similarity	NPC473860
0.6851	Remote Similarity	NPC471606
0.6851	Remote Similarity	NPC181964
0.6851	Remote Similarity	NPC208553
0.6849	Remote Similarity	NPC108286
0.6849	Remote Similarity	NPC35996
0.6846	Remote Similarity	NPC213969
0.6846	Remote Similarity	NPC165726
0.6838	Remote Similarity	NPC472316
0.6838	Remote Similarity	NPC477251
0.6838	Remote Similarity	NPC475203
0.6838	Remote Similarity	NPC472315
0.6838	Remote Similarity	NPC474376
0.6835	Remote Similarity	NPC38696
0.6832	Remote Similarity	NPC472761
0.6824	Remote Similarity	NPC473111
0.6824	Remote Similarity	NPC473110
0.6824	Remote Similarity	NPC275576
0.6824	Remote Similarity	NPC473082
0.6818	Remote Similarity	NPC472374
0.6818	Remote Similarity	NPC472372
0.6815	Remote Similarity	NPC224610
0.6815	Remote Similarity	NPC475513
0.6815	Remote Similarity	NPC280616
0.6815	Remote Similarity	NPC113326
0.6815	Remote Similarity	NPC171831
0.6815	Remote Similarity	NPC34012
0.6815	Remote Similarity	NPC194390
0.6815	Remote Similarity	NPC242913

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC261709 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	102
0.1-0.2	411
0.2-0.3	752
0.3-0.4	1892
0.4-0.5	3365
0.5-0.6	2282
0.6-0.7	355
0.7-0.8	1
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9559	High Similarity	NPD7274	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD8470	Clinical (unspecified phase)
0.698	Remote Similarity	NPD4738	Phase 2
0.6972	Remote Similarity	NPD2217	Approved
0.6972	Remote Similarity	NPD2218	Phase 2
0.6923	Remote Similarity	NPD5981	Approved
0.6893	Remote Similarity	NPD8360	Approved
0.6893	Remote Similarity	NPD8361	Approved
0.6875	Remote Similarity	NPD8424	Clinical (unspecified phase)
0.6857	Remote Similarity	NPD8407	Phase 2
0.6851	Remote Similarity	NPD8485	Approved
0.6798	Remote Similarity	NPD8435	Approved
0.6788	Remote Similarity	NPD6406	Approved
0.6782	Remote Similarity	NPD8368	Discontinued
0.6772	Remote Similarity	NPD7488	Clinical (unspecified phase)
0.6739	Remote Similarity	NPD8486	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD7526	Approved
0.6667	Remote Similarity	NPD7527	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD52	Approved
0.6644	Remote Similarity	NPD6325	Discontinued
0.6643	Remote Similarity	NPD3642	Approved
0.6643	Remote Similarity	NPD3643	Approved
0.6643	Remote Similarity	NPD3644	Approved
0.6624	Remote Similarity	NPD2161	Phase 2
0.6618	Remote Similarity	NPD6647	Phase 2
0.66	Remote Similarity	NPD2160	Approved
0.66	Remote Similarity	NPD2159	Approved
0.66	Remote Similarity	NPD2627	Approved
0.66	Remote Similarity	NPD2628	Approved
0.66	Remote Similarity	NPD2626	Approved
0.66	Remote Similarity	NPD2625	Approved
0.6595	Remote Similarity	NPD7565	Approved
0.6562	Remote Similarity	NPD2575	Approved
0.6554	Remote Similarity	NPD4218	Approved
0.6554	Remote Similarity	NPD2611	Approved
0.6554	Remote Similarity	NPD3131	Approved
0.6554	Remote Similarity	NPD4217	Approved
0.6554	Remote Similarity	NPD2609	Approved
0.6554	Remote Similarity	NPD2612	Approved
0.6554	Remote Similarity	NPD5618	Discontinued
0.6554	Remote Similarity	NPD2608	Approved
0.6554	Remote Similarity	NPD4215	Approved
0.6554	Remote Similarity	NPD3132	Approved
0.6554	Remote Similarity	NPD2610	Approved
0.6554	Remote Similarity	NPD4216	Approved
0.6552	Remote Similarity	NPD7522	Discontinued
0.6538	Remote Similarity	NPD3528	Clinical (unspecified phase)
0.6516	Remote Similarity	NPD2238	Phase 2
0.6512	Remote Similarity	NPD7315	Approved
0.6507	Remote Similarity	NPD4479	Discontinued
0.6503	Remote Similarity	NPD8389	Clinical (unspecified phase)
0.6497	Remote Similarity	NPD2569	Approved
0.6497	Remote Similarity	NPD2567	Approved
0.6494	Remote Similarity	NPD4619	Approved
0.6494	Remote Similarity	NPD4621	Approved
0.6481	Remote Similarity	NPD7236	Approved
0.6475	Remote Similarity	NPD5704	Approved
0.6475	Remote Similarity	NPD5705	Approved
0.6475	Remote Similarity	NPD5706	Approved
0.6471	Remote Similarity	NPD7975	Clinical (unspecified phase)
0.6471	Remote Similarity	NPD4760	Clinical (unspecified phase)
0.6471	Remote Similarity	NPD2613	Approved
0.6454	Remote Similarity	NPD5239	Approved
0.6454	Remote Similarity	NPD5236	Approved
0.6454	Remote Similarity	NPD5240	Approved
0.6454	Remote Similarity	NPD5235	Approved
0.6454	Remote Similarity	NPD5237	Approved
0.6446	Remote Similarity	NPD3455	Phase 2
0.6443	Remote Similarity	NPD4806	Approved
0.6443	Remote Similarity	NPD4807	Approved
0.6443	Remote Similarity	NPD3529	Phase 2
0.6429	Remote Similarity	NPD3136	Phase 2
0.6419	Remote Similarity	NPD5305	Approved
0.6419	Remote Similarity	NPD5306	Approved
0.6414	Remote Similarity	NPD4198	Discontinued
0.641	Remote Similarity	NPD6311	Approved
0.641	Remote Similarity	NPD6310	Approved
0.641	Remote Similarity	NPD6309	Approved
0.641	Remote Similarity	NPD7966	Clinical (unspecified phase)
0.6408	Remote Similarity	NPD2201	Approved
0.6405	Remote Similarity	NPD3664	Approved
0.6405	Remote Similarity	NPD3662	Phase 3
0.6405	Remote Similarity	NPD3663	Approved
0.6405	Remote Similarity	NPD5204	Approved
0.6405	Remote Similarity	NPD3661	Approved
0.64	Remote Similarity	NPD5108	Clinical (unspecified phase)
0.6395	Remote Similarity	NPD4666	Phase 3
0.6392	Remote Similarity	NPD6852	Discontinued
0.6391	Remote Similarity	NPD5773	Approved
0.6391	Remote Similarity	NPD5772	Approved
0.6386	Remote Similarity	NPD7239	Suspended
0.638	Remote Similarity	NPD6666	Approved
0.638	Remote Similarity	NPD6667	Approved
0.6375	Remote Similarity	NPD7978	Discontinued
0.6375	Remote Similarity	NPD2174	Clinical (unspecified phase)
0.6369	Remote Similarity	NPD6072	Discontinued
0.6364	Remote Similarity	NPD4617	Approved
0.6364	Remote Similarity	NPD4620	Approved
0.6364	Remote Similarity	NPD5201	Approved
0.6364	Remote Similarity	NPD5202	Clinical (unspecified phase)
0.6364	Remote Similarity	NPD7314	Clinical (unspecified phase)
0.6364	Remote Similarity	NPD5203	Approved
0.6358	Remote Similarity	NPD3400	Discontinued
0.6358	Remote Similarity	NPD6331	Phase 2
0.6351	Remote Similarity	NPD4209	Clinical (unspecified phase)
0.6348	Remote Similarity	NPD3823	Discontinued
0.6347	Remote Similarity	NPD6591	Clinical (unspecified phase)
0.6346	Remote Similarity	NPD2574	Discontinued
0.6346	Remote Similarity	NPD7715	Approved
0.6346	Remote Similarity	NPD3614	Approved
0.6346	Remote Similarity	NPD4746	Phase 3
0.6346	Remote Similarity	NPD2566	Approved
0.6346	Remote Similarity	NPD4745	Approved
0.6346	Remote Similarity	NPD5729	Clinical (unspecified phase)
0.6346	Remote Similarity	NPD3090	Approved
0.6346	Remote Similarity	NPD3616	Approved
0.6346	Remote Similarity	NPD2572	Clinical (unspecified phase)
0.6346	Remote Similarity	NPD3615	Approved
0.6346	Remote Similarity	NPD3089	Approved
0.6346	Remote Similarity	NPD3087	Approved
0.6346	Remote Similarity	NPD3088	Approved
0.6346	Remote Similarity	NPD2571	Approved
0.6346	Remote Similarity	NPD7714	Approved
0.6346	Remote Similarity	NPD2570	Approved
0.6346	Remote Similarity	NPD2573	Approved
0.6345	Remote Similarity	NPD2629	Approved
0.6343	Remote Similarity	NPD4814	Discontinued
0.6337	Remote Similarity	NPD5709	Phase 3
0.6335	Remote Similarity	NPD7596	Clinical (unspecified phase)
0.6333	Remote Similarity	NPD4480	Approved
0.6331	Remote Similarity	NPD4433	Discontinued
0.6323	Remote Similarity	NPD6919	Clinical (unspecified phase)
0.6319	Remote Similarity	NPD3692	Discontinued
0.6313	Remote Similarity	NPD8404	Phase 2
0.6312	Remote Similarity	NPD6897	Clinical (unspecified phase)
0.631	Remote Similarity	NPD8417	Discontinued
0.6309	Remote Similarity	NPD5126	Approved
0.6309	Remote Similarity	NPD5125	Phase 3
0.6306	Remote Similarity	NPD5120	Approved
0.6306	Remote Similarity	NPD5119	Approved
0.6306	Remote Similarity	NPD5121	Approved
0.6303	Remote Similarity	NPD7446	Clinical (unspecified phase)
0.6294	Remote Similarity	NPD7972	Discontinued
0.6294	Remote Similarity	NPD4141	Clinical (unspecified phase)
0.6292	Remote Similarity	NPD5557	Phase 1
0.6291	Remote Similarity	NPD2233	Approved
0.6291	Remote Similarity	NPD2232	Approved
0.6291	Remote Similarity	NPD6637	Approved
0.6291	Remote Similarity	NPD2230	Approved
0.6286	Remote Similarity	NPD2969	Approved
0.6286	Remote Similarity	NPD2970	Approved
0.6284	Remote Similarity	NPD2227	Clinical (unspecified phase)
0.6273	Remote Similarity	NPD1375	Discontinued
0.6273	Remote Similarity	NPD7702	Clinical (unspecified phase)
0.6273	Remote Similarity	NPD3656	Approved
0.6272	Remote Similarity	NPD7749	Clinical (unspecified phase)
0.6271	Remote Similarity	NPD3909	Discontinued
0.6267	Remote Similarity	NPD2956	Clinical (unspecified phase)
0.6267	Remote Similarity	NPD4135	Approved
0.6267	Remote Similarity	NPD4136	Approved
0.6267	Remote Similarity	NPD4106	Approved
0.6266	Remote Similarity	NPD4685	Phase 3
0.6266	Remote Similarity	NPD4684	Phase 3
0.6266	Remote Similarity	NPD4686	Approved
0.6265	Remote Similarity	NPD2676	Approved
0.6265	Remote Similarity	NPD2675	Approved
0.6264	Remote Similarity	NPD5036	Approved
0.6259	Remote Similarity	NPD694	Clinical (unspecified phase)
0.6259	Remote Similarity	NPD5738	Clinical (unspecified phase)
0.6258	Remote Similarity	NPD6676	Phase 2
0.625	Remote Similarity	NPD7997	Clinical (unspecified phase)
0.625	Remote Similarity	NPD27	Approved
0.625	Remote Similarity	NPD4481	Phase 3
0.625	Remote Similarity	NPD2489	Approved
0.625	Remote Similarity	NPD3676	Clinical (unspecified phase)
0.6243	Remote Similarity	NPD5035	Approved
0.6243	Remote Similarity	NPD7313	Approved
0.6243	Remote Similarity	NPD7312	Approved
0.6243	Remote Similarity	NPD7310	Approved
0.6243	Remote Similarity	NPD7311	Approved
0.6242	Remote Similarity	NPD840	Approved
0.6242	Remote Similarity	NPD839	Approved
0.6241	Remote Similarity	NPD6685	Approved
0.623	Remote Similarity	NPD5037	Approved
0.623	Remote Similarity	NPD5038	Approved
0.6226	Remote Similarity	NPD2157	Approved
0.6224	Remote Similarity	NPD2067	Discontinued
0.6224	Remote Similarity	NPD9713	Approved
0.6222	Remote Similarity	NPD5030	Phase 2
0.622	Remote Similarity	NPD8323	Discontinued
0.6218	Remote Similarity	NPD5454	Clinical (unspecified phase)
0.6218	Remote Similarity	NPD5952	Clinical (unspecified phase)
0.6214	Remote Similarity	NPD179	Clinical (unspecified phase)
0.6209	Remote Similarity	NPD7309	Approved
0.6209	Remote Similarity	NPD5667	Approved
0.6207	Remote Similarity	NPD6746	Phase 2
0.6207	Remote Similarity	NPD2607	Approved
0.6205	Remote Similarity	NPD681	Clinical (unspecified phase)
0.6203	Remote Similarity	NPD8265	Approved
0.6203	Remote Similarity	NPD6346	Approved

Structure

NPC261709 OpenBabel07101719122D 34 37 0 0 1 0 0 0 0 0999 V2000 -3.4392 -3.4392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1980 -0.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7617 0.7315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0926 -0.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4527 1.6826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -3.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8660 -3.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1144 0.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4745 1.8905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8272 1.3553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7321 -2.7321 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2321 -0.8660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2321 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8054 1.1474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.8660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1581 0.6121 0.0000 C 0 0 1 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 1.3660 -0.3660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2321 -1.8660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3660 -2.3660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2431 -0.1969 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 0.1636 0.7167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6072 1.4659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1980 -2.1248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -3.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2213 -0.4048 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 3 18 1 0 0 0 0 4 19 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 9 1 0 0 0 0 8 12 2 0 0 0 0 9 16 1 0 0 0 0 10 20 2 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 14 23 1 0 0 0 0 15 20 1 0 0 0 0 16 1 1 6 0 0 0 16 25 1 0 0 0 0 17 2 1 1 0 0 0 17 25 1 0 0 0 0 18 19 2 0 0 0 0 18 24 1 0 0 0 0 19 26 1 0 0 0 0 21 26 1 0 0 0 0 21 28 1 6 0 0 0 22 15 1 1 0 0 0 22 24 1 0 0 0 0 22 29 1 0 0 0 0 23 30 2 0 0 0 0 23 34 1 0 0 0 0 24 28 1 6 0 0 0 25 31 1 1 0 0 0 26 32 1 1 0 0 0 27 29 2 0 0 0 0 27 33 1 0 0 0 0 28 27 1 6 0 0 0 28 34 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	11518356
ChEMBL	CHEMBL498454
ZINC

Physicochemical Properties

Molecular Weight:	465.25
ALogP:	0.5992
MLogP:	3.88
XLogP:	4.425
# Rotatable Bonds:	9
Polar Surface Area:	99.35
# H-Bond Aceptor:	6
# H-Bond Donor:	3
# Rings:	4
# Heavy Atoms:	34

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