NPASS Natural Product

Natural Product: NPC63511

Natural Product ID:	NPC63511
Common Name:	Kibalaurifoline
IUPAC Name:
Synonyms:	kibalaurifoline
Molecular Formula:	C24H33NO3
Standard InCHIKey:	CLPGEJYIOBNCEC-YIIRXIKKSA-N
Standard InCHI:	InChI=1S/C24H33NO3/c1-14-19-7-8-21-18-6-5-16-13-17(25(4)15(2)26)9-11-23(16,3)20(18)10-12-24(19,21)22(27)28-14/h5-6,13-14,17-21H,7-12H2,1-4H3/t14-,17+,18+,19+,20-,21-,23-,24-/m0/s1
Canonical SMILES:	C[C@@H]1OC(=O)[C@]23[C@@H]1CC[C@H]3[C@H]1[C@H](CC2)[C@@]2(C)CC[C@H](C=C2C=C1)N(C(=O)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
NPO30860	Kibatalia laurifolia	Species	Apocynaceae	Eukaryota	leaves			PMID[21443172]

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
NPT91	Cell Line	KB	Homo sapiens	IC50	=	21000	nM	21443172

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 NPC63511 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	70
0.1-0.2	458
0.2-0.3	2069
0.3-0.4	13278
0.4-0.5	7671
0.5-0.6	6119
0.6-0.7	1186
0.7-0.8	33
0.8-0.85	5
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8333	Intermediate Similarity	NPC233256
0.8333	Intermediate Similarity	NPC195841
0.8073	Intermediate Similarity	NPC119329
0.8037	Intermediate Similarity	NPC128698
0.8037	Intermediate Similarity	NPC239768
0.7838	Intermediate Similarity	NPC86906
0.7642	Intermediate Similarity	NPC93027
0.757	Intermediate Similarity	NPC56525
0.7549	Intermediate Similarity	NPC100391
0.75	Intermediate Similarity	NPC35037
0.75	Intermediate Similarity	NPC79238
0.7476	Intermediate Similarity	NPC470223
0.7429	Intermediate Similarity	NPC472220
0.7429	Intermediate Similarity	NPC97884
0.7429	Intermediate Similarity	NPC28227
0.7414	Intermediate Similarity	NPC472313
0.7333	Intermediate Similarity	NPC167877
0.7308	Intermediate Similarity	NPC75810
0.7288	Intermediate Similarity	NPC474452
0.7238	Intermediate Similarity	NPC264127
0.7232	Intermediate Similarity	NPC477964
0.7203	Intermediate Similarity	NPC474459
0.7168	Intermediate Similarity	NPC474348
0.7168	Intermediate Similarity	NPC77703
0.7156	Intermediate Similarity	NPC470224
0.713	Intermediate Similarity	NPC475239
0.7129	Intermediate Similarity	NPC4827
0.7117	Intermediate Similarity	NPC322063
0.7107	Intermediate Similarity	NPC470538
0.7097	Intermediate Similarity	NPC470277
0.7087	Intermediate Similarity	NPC474955
0.7037	Intermediate Similarity	NPC102414
0.7037	Intermediate Similarity	NPC77168
0.7037	Intermediate Similarity	NPC84271
0.7031	Intermediate Similarity	NPC478136
0.7019	Intermediate Similarity	NPC215474
0.7	Intermediate Similarity	NPC152897
0.7	Intermediate Similarity	NPC66429
0.6992	Remote Similarity	NPC474006
0.6991	Remote Similarity	NPC477813
0.6981	Remote Similarity	NPC470048
0.6972	Remote Similarity	NPC111585
0.6972	Remote Similarity	NPC175628
0.6972	Remote Similarity	NPC148414
0.6972	Remote Similarity	NPC46281
0.6952	Remote Similarity	NPC83569
0.6952	Remote Similarity	NPC69279
0.6949	Remote Similarity	NPC476276
0.6931	Remote Similarity	NPC899
0.6916	Remote Similarity	NPC470051
0.6916	Remote Similarity	NPC195640
0.6916	Remote Similarity	NPC470050
0.6909	Remote Similarity	NPC26888
0.6909	Remote Similarity	NPC218301
0.6909	Remote Similarity	NPC150383
0.6903	Remote Similarity	NPC475894
0.6897	Remote Similarity	NPC98765
0.6887	Remote Similarity	NPC109512
0.6887	Remote Similarity	NPC139566
0.6885	Remote Similarity	NPC145501
0.6881	Remote Similarity	NPC474889
0.6875	Remote Similarity	NPC45324
0.6875	Remote Similarity	NPC263347
0.6875	Remote Similarity	NPC222845
0.6875	Remote Similarity	NPC162001
0.6857	Remote Similarity	NPC240302
0.6852	Remote Similarity	NPC159046
0.6852	Remote Similarity	NPC136548
0.6852	Remote Similarity	NPC233836
0.6852	Remote Similarity	NPC187376
0.6842	Remote Similarity	NPC271387
0.6842	Remote Similarity	NPC91604
0.6842	Remote Similarity	NPC153792
0.6838	Remote Similarity	NPC212874
0.6827	Remote Similarity	NPC170038
0.6822	Remote Similarity	NPC323765
0.6822	Remote Similarity	NPC96010
0.6822	Remote Similarity	NPC317654
0.6818	Remote Similarity	NPC123854
0.6818	Remote Similarity	NPC220454
0.6818	Remote Similarity	NPC469372
0.6818	Remote Similarity	NPC474842
0.6818	Remote Similarity	NPC469595
0.6818	Remote Similarity	NPC475965
0.6818	Remote Similarity	NPC212679
0.6818	Remote Similarity	NPC471896
0.6818	Remote Similarity	NPC84171
0.6814	Remote Similarity	NPC155676
0.681	Remote Similarity	NPC58200
0.681	Remote Similarity	NPC476755
0.6807	Remote Similarity	NPC476918
0.6796	Remote Similarity	NPC35574
0.6789	Remote Similarity	NPC24816
0.6789	Remote Similarity	NPC474845
0.6789	Remote Similarity	NPC247406
0.6789	Remote Similarity	NPC294480
0.6789	Remote Similarity	NPC48866
0.6786	Remote Similarity	NPC471720
0.6786	Remote Similarity	NPC469406
0.678	Remote Similarity	NPC476328
0.6765	Remote Similarity	NPC41017
0.6762	Remote Similarity	NPC38350
0.6762	Remote Similarity	NPC201912
0.6759	Remote Similarity	NPC155011
0.6759	Remote Similarity	NPC28252
0.6759	Remote Similarity	NPC55309
0.6757	Remote Similarity	NPC154101
0.6757	Remote Similarity	NPC297265
0.6754	Remote Similarity	NPC292133
0.6754	Remote Similarity	NPC140300
0.675	Remote Similarity	NPC470536
0.6748	Remote Similarity	NPC135431
0.6733	Remote Similarity	NPC306928
0.6731	Remote Similarity	NPC118987
0.6731	Remote Similarity	NPC44083
0.6731	Remote Similarity	NPC153987
0.6729	Remote Similarity	NPC165064
0.6727	Remote Similarity	NPC54689
0.6727	Remote Similarity	NPC474570
0.6726	Remote Similarity	NPC272732
0.6726	Remote Similarity	NPC69548
0.6726	Remote Similarity	NPC171395
0.6726	Remote Similarity	NPC311164
0.6726	Remote Similarity	NPC184848
0.6726	Remote Similarity	NPC469599
0.6724	Remote Similarity	NPC474001
0.6724	Remote Similarity	NPC99411
0.6721	Remote Similarity	NPC469968
0.6721	Remote Similarity	NPC80834
0.6698	Remote Similarity	NPC100297
0.6698	Remote Similarity	NPC321289
0.6698	Remote Similarity	NPC260956
0.6698	Remote Similarity	NPC327969
0.6698	Remote Similarity	NPC296367
0.6697	Remote Similarity	NPC474684
0.6697	Remote Similarity	NPC312215
0.6697	Remote Similarity	NPC142361
0.6696	Remote Similarity	NPC48647
0.6696	Remote Similarity	NPC186810
0.6695	Remote Similarity	NPC255309
0.6695	Remote Similarity	NPC164835
0.6695	Remote Similarity	NPC476921
0.6695	Remote Similarity	NPC228669
0.6694	Remote Similarity	NPC209252
0.6667	Remote Similarity	NPC147513
0.6667	Remote Similarity	NPC58052
0.6667	Remote Similarity	NPC44240
0.6667	Remote Similarity	NPC307164
0.6667	Remote Similarity	NPC111684
0.6667	Remote Similarity	NPC159367
0.6667	Remote Similarity	NPC321197
0.6667	Remote Similarity	NPC470535
0.6639	Remote Similarity	NPC476926
0.6639	Remote Similarity	NPC44733
0.6639	Remote Similarity	NPC96377
0.6637	Remote Similarity	NPC473435
0.6637	Remote Similarity	NPC472223
0.6637	Remote Similarity	NPC7165
0.6637	Remote Similarity	NPC473431
0.6637	Remote Similarity	NPC471078
0.6637	Remote Similarity	NPC477129
0.6637	Remote Similarity	NPC294266
0.6637	Remote Similarity	NPC472224
0.6637	Remote Similarity	NPC473280
0.6637	Remote Similarity	NPC49670
0.6637	Remote Similarity	NPC477130
0.6637	Remote Similarity	NPC159410
0.6636	Remote Similarity	NPC470047
0.6636	Remote Similarity	NPC226863
0.6636	Remote Similarity	NPC242864
0.6636	Remote Similarity	NPC470046
0.6636	Remote Similarity	NPC183546
0.6636	Remote Similarity	NPC477128
0.6614	Remote Similarity	NPC88190
0.661	Remote Similarity	NPC36688
0.661	Remote Similarity	NPC140723
0.661	Remote Similarity	NPC36321
0.6609	Remote Similarity	NPC57416
0.6609	Remote Similarity	NPC107243
0.6609	Remote Similarity	NPC241426
0.6607	Remote Similarity	NPC190442
0.6607	Remote Similarity	NPC204341
0.6607	Remote Similarity	NPC23434
0.6607	Remote Similarity	NPC19114
0.6607	Remote Similarity	NPC45269
0.6606	Remote Similarity	NPC157479
0.6606	Remote Similarity	NPC89077
0.6606	Remote Similarity	NPC212843
0.6604	Remote Similarity	NPC475665
0.6604	Remote Similarity	NPC147066
0.6587	Remote Similarity	NPC471109
0.6587	Remote Similarity	NPC470276
0.6587	Remote Similarity	NPC476952
0.6583	Remote Similarity	NPC46981
0.6579	Remote Similarity	NPC33473
0.6579	Remote Similarity	NPC20546
0.6577	Remote Similarity	NPC473039
0.6577	Remote Similarity	NPC474679
0.6577	Remote Similarity	NPC474704
0.6577	Remote Similarity	NPC475049

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC63511 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	82
0.1-0.2	344
0.2-0.3	1906
0.3-0.4	4065
0.4-0.5	2023
0.5-0.6	621
0.6-0.7	117
0.7-0.8	2
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
0.8269	Intermediate Similarity	NPD5349	Clinical (unspecified phase)
0.729	Intermediate Similarity	NPD5207	Approved
0.7217	Intermediate Similarity	NPD7333	Discontinued
0.6944	Remote Similarity	NPD6903	Approved
0.6916	Remote Similarity	NPD6409	Approved
0.6916	Remote Similarity	NPD7334	Approved
0.6916	Remote Similarity	NPD5330	Approved
0.6916	Remote Similarity	NPD7146	Approved
0.6916	Remote Similarity	NPD6684	Approved
0.6916	Remote Similarity	NPD7521	Approved
0.6847	Remote Similarity	NPD6399	Phase 3
0.68	Remote Similarity	NPD7518	Approved
0.68	Remote Similarity	NPD7519	Approved
0.68	Remote Similarity	NPD7517	Approved
0.6789	Remote Similarity	NPD6672	Approved
0.6789	Remote Similarity	NPD5737	Approved
0.6789	Remote Similarity	NPD7513	Clinical (unspecified phase)
0.6757	Remote Similarity	NPD5694	Approved
0.6757	Remote Similarity	NPD6050	Approved
0.6726	Remote Similarity	NPD6356	Clinical (unspecified phase)
0.6719	Remote Similarity	NPD7122	Discontinued
0.6667	Remote Similarity	NPD5692	Phase 3
0.6638	Remote Similarity	NPD6404	Discontinued
0.6617	Remote Similarity	NPD7260	Phase 2
0.6607	Remote Similarity	NPD5284	Approved
0.6607	Remote Similarity	NPD5281	Approved
0.6606	Remote Similarity	NPD6098	Approved
0.6567	Remote Similarity	NPD6845	Suspended
0.6562	Remote Similarity	NPD6908	Approved
0.6562	Remote Similarity	NPD6909	Approved
0.656	Remote Similarity	NPD4766	Approved
0.6541	Remote Similarity	NPD7751	Phase 1
0.6491	Remote Similarity	NPD6001	Approved
0.6455	Remote Similarity	NPD5279	Phase 3
0.6435	Remote Similarity	NPD5695	Phase 3
0.6429	Remote Similarity	NPD6080	Approved
0.6429	Remote Similarity	NPD6904	Approved
0.6429	Remote Similarity	NPD6673	Approved
0.6422	Remote Similarity	NPD4786	Approved
0.6391	Remote Similarity	NPD8336	Approved
0.6391	Remote Similarity	NPD8337	Approved
0.6364	Remote Similarity	NPD6008	Approved
0.6339	Remote Similarity	NPD5208	Approved
0.6325	Remote Similarity	NPD6084	Phase 2
0.6325	Remote Similarity	NPD6083	Phase 2
0.6316	Remote Similarity	NPD6411	Approved
0.6293	Remote Similarity	NPD5654	Approved
0.6279	Remote Similarity	NPD6065	Approved
0.6271	Remote Similarity	NPD5696	Approved
0.627	Remote Similarity	NPD2607	Approved
0.625	Remote Similarity	NPD5733	Approved
0.625	Remote Similarity	NPD4687	Approved
0.6239	Remote Similarity	NPD3667	Approved
0.6228	Remote Similarity	NPD4096	Approved
0.6216	Remote Similarity	NPD1694	Approved
0.6207	Remote Similarity	NPD7900	Approved
0.6207	Remote Similarity	NPD7901	Clinical (unspecified phase)
0.6198	Remote Similarity	NPD6052	Approved
0.619	Remote Similarity	NPD8078	Approved
0.619	Remote Similarity	NPD8077	Approved
0.6186	Remote Similarity	NPD5959	Approved
0.6182	Remote Similarity	NPD3527	Clinical (unspecified phase)
0.6174	Remote Similarity	NPD5693	Phase 1
0.6174	Remote Similarity	NPD8035	Phase 2
0.6174	Remote Similarity	NPD6079	Approved
0.6174	Remote Similarity	NPD8034	Phase 2
0.6172	Remote Similarity	NPD7755	Approved
0.6172	Remote Similarity	NPD7754	Approved
0.6161	Remote Similarity	NPD5280	Approved
0.6161	Remote Similarity	NPD3618	Phase 1
0.6161	Remote Similarity	NPD4694	Approved
0.616	Remote Similarity	NPD6420	Discontinued
0.614	Remote Similarity	NPD6051	Approved
0.614	Remote Similarity	NPD5764	Clinical (unspecified phase)
0.614	Remote Similarity	NPD5328	Approved
0.614	Remote Similarity	NPD6101	Approved
0.6129	Remote Similarity	NPD6899	Approved
0.6129	Remote Similarity	NPD7320	Approved
0.6129	Remote Similarity	NPD6881	Approved
0.6126	Remote Similarity	NPD3668	Phase 3
0.6126	Remote Similarity	NPD3133	Approved
0.6126	Remote Similarity	NPD3666	Approved
0.6126	Remote Similarity	NPD3665	Phase 1
0.6111	Remote Similarity	NPD6649	Approved
0.6111	Remote Similarity	NPD6650	Approved
0.6098	Remote Similarity	NPD6675	Approved
0.6098	Remote Similarity	NPD5739	Approved
0.6098	Remote Similarity	NPD6402	Approved
0.6098	Remote Similarity	NPD7128	Approved
0.6096	Remote Similarity	NPD7487	Discontinued
0.6094	Remote Similarity	NPD3598	Phase 3
0.6087	Remote Similarity	NPD8338	Approved
0.608	Remote Similarity	NPD6373	Approved
0.608	Remote Similarity	NPD6372	Approved
0.6071	Remote Similarity	NPD7520	Clinical (unspecified phase)
0.6068	Remote Similarity	NPD7748	Approved
0.6058	Remote Similarity	NPD5276	Approved
0.605	Remote Similarity	NPD7902	Approved
0.6048	Remote Similarity	NPD5697	Approved
0.6045	Remote Similarity	NPD2611	Approved
0.6045	Remote Similarity	NPD2609	Approved
0.6045	Remote Similarity	NPD4218	Approved
0.6045	Remote Similarity	NPD4215	Approved
0.6045	Remote Similarity	NPD3131	Approved
0.6045	Remote Similarity	NPD2608	Approved
0.6045	Remote Similarity	NPD3132	Approved
0.6045	Remote Similarity	NPD2612	Approved
0.6045	Remote Similarity	NPD4216	Approved
0.6045	Remote Similarity	NPD4217	Approved
0.6045	Remote Similarity	NPD2610	Approved
0.6038	Remote Similarity	NPD8039	Approved
0.6032	Remote Similarity	NPD6883	Approved
0.6032	Remote Similarity	NPD7290	Approved
0.6032	Remote Similarity	NPD7102	Approved
0.6028	Remote Similarity	NPD6623	Phase 3
0.6018	Remote Similarity	NPD5690	Phase 2
0.6016	Remote Similarity	NPD6858	Approved
0.6016	Remote Similarity	NPD7094	Approved
0.6	Remote Similarity	NPD6011	Approved
0.6	Remote Similarity	NPD8273	Phase 1
0.5985	Remote Similarity	NPD6343	Approved
0.5985	Remote Similarity	NPD6345	Approved
0.5984	Remote Similarity	NPD8130	Phase 1
0.5984	Remote Similarity	NPD6847	Approved
0.5984	Remote Similarity	NPD6617	Approved
0.5984	Remote Similarity	NPD6869	Approved
0.5983	Remote Similarity	NPD5781	Clinical (unspecified phase)
0.5966	Remote Similarity	NPD7732	Phase 3
0.5965	Remote Similarity	NPD3573	Approved
0.5963	Remote Similarity	NPD7155	Clinical (unspecified phase)
0.596	Remote Similarity	NPD7606	Phase 3
0.5957	Remote Similarity	NPD7634	Clinical (unspecified phase)
0.5954	Remote Similarity	NPD4574	Approved
0.5954	Remote Similarity	NPD4576	Approved
0.5952	Remote Similarity	NPD6013	Approved
0.5952	Remote Similarity	NPD6012	Approved
0.5952	Remote Similarity	NPD6014	Approved
0.5946	Remote Similarity	NPD4221	Approved
0.5946	Remote Similarity	NPD4223	Phase 3
0.5946	Remote Similarity	NPD4752	Clinical (unspecified phase)
0.5944	Remote Similarity	NPD7510	Approved
0.5943	Remote Similarity	NPD4058	Approved
0.5938	Remote Similarity	NPD7336	Phase 2
0.5938	Remote Similarity	NPD7337	Clinical (unspecified phase)
0.5938	Remote Similarity	NPD6882	Approved
0.5938	Remote Similarity	NPD7335	Phase 2
0.5938	Remote Similarity	NPD8297	Approved
0.5932	Remote Similarity	NPD5707	Approved
0.5932	Remote Similarity	NPD5769	Clinical (unspecified phase)
0.5929	Remote Similarity	NPD5329	Approved
0.592	Remote Similarity	NPD5701	Approved
0.592	Remote Similarity	NPD5706	Approved
0.592	Remote Similarity	NPD6614	Approved
0.592	Remote Similarity	NPD5705	Approved
0.592	Remote Similarity	NPD5704	Approved
0.5915	Remote Similarity	NPD8416	Discontinued
0.5906	Remote Similarity	NPD1756	Approved
0.5906	Remote Similarity	NPD1752	Approved
0.5897	Remote Similarity	NPD7515	Phase 2
0.5897	Remote Similarity	NPD7637	Suspended
0.5887	Remote Similarity	NPD8415	Approved
0.5882	Remote Similarity	NPD4629	Approved
0.5882	Remote Similarity	NPD5210	Approved
0.5878	Remote Similarity	NPD7115	Discovery
0.5874	Remote Similarity	NPD8643	Discontinued
0.5868	Remote Similarity	NPD7638	Approved
0.5867	Remote Similarity	NPD7478	Approved
0.5865	Remote Similarity	NPD7147	Phase 3
0.5865	Remote Similarity	NPD7148	Clinical (unspecified phase)
0.5865	Remote Similarity	NPD2994	Approved
0.5862	Remote Similarity	NPD4753	Phase 2
0.5862	Remote Similarity	NPD7285	Clinical (unspecified phase)
0.5859	Remote Similarity	NPD6401	Clinical (unspecified phase)
0.5852	Remote Similarity	NPD7604	Phase 2
0.5847	Remote Similarity	NPD5778	Approved
0.5847	Remote Similarity	NPD4202	Approved
0.5847	Remote Similarity	NPD5779	Approved
0.5841	Remote Similarity	NPD4197	Approved
0.584	Remote Similarity	NPD6920	Discontinued
0.5839	Remote Similarity	NPD7910	Clinical (unspecified phase)
0.5833	Remote Similarity	NPD5220	Clinical (unspecified phase)
0.5833	Remote Similarity	NPD4697	Phase 3
0.5833	Remote Similarity	NPD5725	Approved
0.5833	Remote Similarity	NPD5222	Approved
0.5833	Remote Similarity	NPD5221	Approved
0.5822	Remote Similarity	NPD7511	Approved
0.5822	Remote Similarity	NPD7512	Approved
0.5821	Remote Similarity	NPD6291	Clinical (unspecified phase)
0.582	Remote Similarity	NPD7640	Approved
0.582	Remote Similarity	NPD7639	Approved
0.581	Remote Similarity	NPD4747	Approved
0.5802	Remote Similarity	NPD6868	Approved
0.5789	Remote Similarity	NPD2116	Approved
0.5789	Remote Similarity	NPD5991	Approved
0.5789	Remote Similarity	NPD2115	Approved
0.5789	Remote Similarity	NPD5990	Approved
0.5789	Remote Similarity	NPD2117	Pre-registration
0.5785	Remote Similarity	NPD5173	Approved
0.5781	Remote Similarity	NPD4233	Approved
0.5781	Remote Similarity	NPD4234	Approved

Structure

CID63511 OpenBabel06191715402D 28 32 0 0 1 0 0 0 0 0999 V2000 -1.7601 0.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -4.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -5.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -4.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -4.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 -2.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -2.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -3.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -4.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -0.3090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0622 -4.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -4.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -4.1180 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 -3.1180 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9511 -1.3090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7321 -2.6180 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -2.6180 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -3.1180 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -1.6180 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1962 -4.6180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -3.1180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 -0.8090 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 15 1 0 0 0 0 4 25 1 0 0 0 0 5 6 2 0 0 0 0 5 16 1 0 0 0 0 7 8 1 0 0 0 0 7 19 1 0 0 0 0 8 21 1 0 0 0 0 9 11 1 0 0 0 0 9 17 1 0 0 0 0 10 12 1 0 0 0 0 10 20 1 0 0 0 0 11 23 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 1 1 6 0 0 0 14 19 1 0 0 0 0 14 28 1 0 0 0 0 15 25 1 0 0 0 0 15 26 2 0 0 0 0 16 23 1 0 0 0 0 17 25 1 1 0 0 0 18 6 1 1 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 24 1 6 0 0 0 20 23 1 6 0 0 0 21 24 1 6 0 0 0 22 24 1 0 0 0 0 22 27 2 0 0 0 0 22 28 1 0 0 0 0 23 3 1 6 0 0 0 24 12 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	53262709
ChEMBL	CHEMBL1801977
ZINC

Physicochemical Properties

Molecular Weight:	383.25
ALogP:	0.1738
MLogP:	3.66
XLogP:	4.388
# Rotatable Bonds:	6
Polar Surface Area:	46.61
# H-Bond Aceptor:	4
# H-Bond Donor:	0
# Rings:	5
# Heavy Atoms:	28

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