NPASS Natural Product

Natural Product: NPC476048

Natural Product ID:	NPC476048
Common Name:	Aglamide B
IUPAC Name:	(E)-3-methylsulfinyl-N-[1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-2-yl]prop-2-enamide
Synonyms:
Molecular Formula:	C17H20N2O3S
Standard InCHIKey:	YIMIJWXCYXPRAS-SNMPHBPQSA-N
Standard InCHI:	InChI=1S/C17H20N2O3S/c1-23(22)13-11-16(20)18-15-8-5-12-19(15)17(21)10-9-14-6-3-2-4-7-14/h2-4,6-7,9-11,13,15H,5,8,12H2,1H3,(H,18,20)/b10-9+,13-11+
Canonical SMILES:	CS(=O)/C=C/C(=NC1CCCN1C(=O)/C=C/c1ccccc1)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
NPO3902	Aglaia edulis	Species	Meliaceae	Eukaryota				PMID[17190457]

Biological Activity

Activity Type	# Activity
ED50	4

Activity Type	# Activity
Cell Line	4

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1034	Cell Line	Lu1	Homo sapiens	ED50	>	5	ug/ml	18625772
NPT858	Cell Line	LNCaP	Homo sapiens	ED50	>	5	ug/ml	18809936
NPT83	Cell Line	MCF7	Homo sapiens	ED50	>	5	ug/ml	21078949
NPT737	Cell Line	HUVEC	Homo sapiens	ED50	>	5	ug/ml	DrugMatrix in vivo data: Hematology

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 NPC476048 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	63
0.1-0.2	1787
0.2-0.3	7713
0.3-0.4	14098
0.4-0.5	6148
0.5-0.6	975
0.6-0.7	91
0.7-0.8	7
0.8-0.85	2
0.85-0.9	4
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.981	High Similarity	NPC475013
0.8704	High Similarity	NPC143516
0.8624	High Similarity	NPC474973
0.8624	High Similarity	NPC130898
0.8624	High Similarity	NPC474804
0.8304	Intermediate Similarity	NPC473676
0.8125	Intermediate Similarity	NPC471447
0.7685	Intermediate Similarity	NPC473661
0.7455	Intermediate Similarity	NPC474974
0.735	Intermediate Similarity	NPC45033
0.7304	Intermediate Similarity	NPC329375
0.7222	Intermediate Similarity	NPC53492
0.7064	Intermediate Similarity	NPC305602
0.7064	Intermediate Similarity	NPC17497
0.6957	Remote Similarity	NPC472258
0.6905	Remote Similarity	NPC239357
0.6866	Remote Similarity	NPC300315
0.6759	Remote Similarity	NPC14326
0.6757	Remote Similarity	NPC473031
0.6727	Remote Similarity	NPC3210
0.6697	Remote Similarity	NPC474088
0.6642	Remote Similarity	NPC32858
0.6642	Remote Similarity	NPC194857
0.6638	Remote Similarity	NPC256452
0.6565	Remote Similarity	NPC200964
0.6565	Remote Similarity	NPC476990
0.6552	Remote Similarity	NPC71140
0.6538	Remote Similarity	NPC220698
0.6535	Remote Similarity	NPC276949
0.6535	Remote Similarity	NPC35850
0.6528	Remote Similarity	NPC322878
0.6525	Remote Similarity	NPC89489
0.6518	Remote Similarity	NPC203076
0.6515	Remote Similarity	NPC202521
0.6512	Remote Similarity	NPC315276
0.6512	Remote Similarity	NPC285926
0.6512	Remote Similarity	NPC14672
0.6503	Remote Similarity	NPC468984
0.6484	Remote Similarity	NPC33742
0.6466	Remote Similarity	NPC252878
0.6439	Remote Similarity	NPC27833
0.6422	Remote Similarity	NPC475289
0.6422	Remote Similarity	NPC475573
0.6418	Remote Similarity	NPC46427
0.6418	Remote Similarity	NPC6975
0.6414	Remote Similarity	NPC471680
0.6393	Remote Similarity	NPC202613
0.6385	Remote Similarity	NPC470544
0.6378	Remote Similarity	NPC181390
0.637	Remote Similarity	NPC22746
0.6351	Remote Similarity	NPC13470
0.6336	Remote Similarity	NPC470545
0.6333	Remote Similarity	NPC120203
0.6327	Remote Similarity	NPC311658
0.632	Remote Similarity	NPC55529
0.6303	Remote Similarity	NPC317400
0.6301	Remote Similarity	NPC478040
0.6288	Remote Similarity	NPC470546
0.625	Remote Similarity	NPC33168
0.6242	Remote Similarity	NPC283783
0.6231	Remote Similarity	NPC246904
0.623	Remote Similarity	NPC11466
0.6216	Remote Similarity	NPC231986
0.6212	Remote Similarity	NPC254088
0.621	Remote Similarity	NPC469974
0.6207	Remote Similarity	NPC470877
0.6194	Remote Similarity	NPC302169
0.6187	Remote Similarity	NPC473322
0.6181	Remote Similarity	NPC307682
0.6176	Remote Similarity	NPC175726
0.6176	Remote Similarity	NPC474082
0.6174	Remote Similarity	NPC471638
0.616	Remote Similarity	NPC473418
0.6154	Remote Similarity	NPC172128
0.6154	Remote Similarity	NPC209764
0.6154	Remote Similarity	NPC74936
0.6154	Remote Similarity	NPC159178
0.6154	Remote Similarity	NPC471307
0.6154	Remote Similarity	NPC141139
0.6154	Remote Similarity	NPC78041
0.6154	Remote Similarity	NPC121872
0.6148	Remote Similarity	NPC71684
0.6143	Remote Similarity	NPC200589
0.6134	Remote Similarity	NPC300455
0.6121	Remote Similarity	NPC12429
0.6111	Remote Similarity	NPC274089
0.6111	Remote Similarity	NPC191215
0.6102	Remote Similarity	NPC245259
0.6099	Remote Similarity	NPC255447
0.6099	Remote Similarity	NPC130309
0.6098	Remote Similarity	NPC469457
0.608	Remote Similarity	NPC275467
0.6056	Remote Similarity	NPC325479
0.6033	Remote Similarity	NPC471319
0.6033	Remote Similarity	NPC25565
0.6033	Remote Similarity	NPC471320
0.6014	Remote Similarity	NPC287401
0.6014	Remote Similarity	NPC314388
0.6014	Remote Similarity	NPC315283
0.6	Remote Similarity	NPC275410
0.6	Remote Similarity	NPC128237
0.6	Remote Similarity	NPC471317
0.6	Remote Similarity	NPC218323
0.6	Remote Similarity	NPC471309
0.6	Remote Similarity	NPC83790
0.5986	Remote Similarity	NPC476989
0.5984	Remote Similarity	NPC473501
0.5984	Remote Similarity	NPC475439
0.5983	Remote Similarity	NPC325441
0.5983	Remote Similarity	NPC262393
0.5973	Remote Similarity	NPC313867
0.5973	Remote Similarity	NPC316008
0.5972	Remote Similarity	NPC141050
0.5972	Remote Similarity	NPC248283
0.5971	Remote Similarity	NPC101719
0.5971	Remote Similarity	NPC171372
0.5963	Remote Similarity	NPC206800
0.5963	Remote Similarity	NPC32203
0.5962	Remote Similarity	NPC326349
0.5962	Remote Similarity	NPC323336
0.5959	Remote Similarity	NPC122553
0.5959	Remote Similarity	NPC77992
0.5957	Remote Similarity	NPC150863
0.5957	Remote Similarity	NPC213969
0.5957	Remote Similarity	NPC165726
0.5957	Remote Similarity	NPC469666
0.595	Remote Similarity	NPC303045
0.595	Remote Similarity	NPC161972
0.595	Remote Similarity	NPC58674
0.5946	Remote Similarity	NPC50192
0.5944	Remote Similarity	NPC207428
0.5933	Remote Similarity	NPC314358
0.5918	Remote Similarity	NPC469560
0.5915	Remote Similarity	NPC187231
0.5909	Remote Similarity	NPC286551
0.5909	Remote Similarity	NPC271642
0.5906	Remote Similarity	NPC167336
0.5902	Remote Similarity	NPC3371
0.5899	Remote Similarity	NPC222466
0.5897	Remote Similarity	NPC198747
0.589	Remote Similarity	NPC43755
0.589	Remote Similarity	NPC471264
0.589	Remote Similarity	NPC471265
0.5887	Remote Similarity	NPC319766
0.5882	Remote Similarity	NPC166487
0.5882	Remote Similarity	NPC258627
0.5859	Remote Similarity	NPC473498
0.5855	Remote Similarity	NPC105717
0.5854	Remote Similarity	NPC311242
0.585	Remote Similarity	NPC242159
0.585	Remote Similarity	NPC470884
0.585	Remote Similarity	NPC178662
0.585	Remote Similarity	NPC98424
0.585	Remote Similarity	NPC92784
0.585	Remote Similarity	NPC313694
0.585	Remote Similarity	NPC476133
0.5845	Remote Similarity	NPC111428
0.5833	Remote Similarity	NPC246079
0.5833	Remote Similarity	NPC226438
0.5821	Remote Similarity	NPC235421
0.582	Remote Similarity	NPC108339
0.5818	Remote Similarity	NPC98976
0.5814	Remote Similarity	NPC142297
0.5804	Remote Similarity	NPC472245
0.5804	Remote Similarity	NPC280807
0.5794	Remote Similarity	NPC318154
0.5789	Remote Similarity	NPC16188
0.5785	Remote Similarity	NPC265521
0.578	Remote Similarity	NPC244738
0.5779	Remote Similarity	NPC475168
0.5779	Remote Similarity	NPC7817
0.5775	Remote Similarity	NPC476950
0.5772	Remote Similarity	NPC269398
0.5772	Remote Similarity	NPC263493
0.5769	Remote Similarity	NPC114741
0.5769	Remote Similarity	NPC182549
0.5769	Remote Similarity	NPC117032
0.5767	Remote Similarity	NPC315388
0.5764	Remote Similarity	NPC120251
0.5762	Remote Similarity	NPC477217
0.5762	Remote Similarity	NPC201244
0.576	Remote Similarity	NPC12730
0.5752	Remote Similarity	NPC324445
0.575	Remote Similarity	NPC316108
0.5745	Remote Similarity	NPC79698
0.5736	Remote Similarity	NPC327481
0.5736	Remote Similarity	NPC231705
0.5733	Remote Similarity	NPC161069
0.5732	Remote Similarity	NPC123011
0.5732	Remote Similarity	NPC256689
0.5727	Remote Similarity	NPC299134
0.5725	Remote Similarity	NPC190955
0.5724	Remote Similarity	NPC473962
0.5714	Remote Similarity	NPC273814
0.5706	Remote Similarity	NPC475920
0.5704	Remote Similarity	NPC473573
0.5704	Remote Similarity	NPC476249
0.5703	Remote Similarity	NPC224610
0.5703	Remote Similarity	NPC113326
0.5703	Remote Similarity	NPC88267

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC476048 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	85
0.1-0.2	438
0.2-0.3	964
0.3-0.4	2148
0.4-0.5	3936
0.5-0.6	1428
0.6-0.7	159
0.7-0.8	3
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
0.7293	Intermediate Similarity	NPD5272	Discontinued
0.7265	Intermediate Similarity	NPD1576	Approved
0.7168	Intermediate Similarity	NPD157	Clinical (unspecified phase)
0.6894	Remote Similarity	NPD2585	Clinical (unspecified phase)
0.6866	Remote Similarity	NPD4125	Approved
0.6829	Remote Similarity	NPD2583	Phase 2
0.68	Remote Similarity	NPD5063	Approved
0.68	Remote Similarity	NPD5064	Approved
0.6772	Remote Similarity	NPD1344	Phase 2
0.6691	Remote Similarity	NPD2049	Clinical (unspecified phase)
0.6691	Remote Similarity	NPD2045	Approved
0.6691	Remote Similarity	NPD2050	Clinical (unspecified phase)
0.6691	Remote Similarity	NPD2048	Approved
0.6691	Remote Similarity	NPD2047	Approved
0.6691	Remote Similarity	NPD2051	Approved
0.6691	Remote Similarity	NPD21	Approved
0.6691	Remote Similarity	NPD2044	Approved
0.6691	Remote Similarity	NPD2043	Approved
0.6691	Remote Similarity	NPD2046	Approved
0.6667	Remote Similarity	NPD973	Discontinued
0.6642	Remote Similarity	NPD6076	Approved
0.6642	Remote Similarity	NPD6075	Approved
0.6614	Remote Similarity	NPD2543	Discontinued
0.6591	Remote Similarity	NPD4478	Clinical (unspecified phase)
0.6573	Remote Similarity	NPD5341	Clinical (unspecified phase)
0.6555	Remote Similarity	NPD787	Suspended
0.6529	Remote Similarity	NPD5103	Approved
0.6512	Remote Similarity	NPD3907	Clinical (unspecified phase)
0.6508	Remote Similarity	NPD4991	Discontinued
0.6503	Remote Similarity	NPD2087	Approved
0.6503	Remote Similarity	NPD2022	Approved
0.6503	Remote Similarity	NPD2088	Approved
0.65	Remote Similarity	NPD5780	Phase 2
0.6471	Remote Similarity	NPD3608	Clinical (unspecified phase)
0.6457	Remote Similarity	NPD480	Approved
0.6449	Remote Similarity	NPD6919	Clinical (unspecified phase)
0.6446	Remote Similarity	NPD6588	Clinical (unspecified phase)
0.6446	Remote Similarity	NPD813	Approved
0.6418	Remote Similarity	NPD2584	Suspended
0.6405	Remote Similarity	NPD4567	Approved
0.6405	Remote Similarity	NPD4566	Approved
0.6391	Remote Similarity	NPD5187	Clinical (unspecified phase)
0.6385	Remote Similarity	NPD3123	Discovery
0.6382	Remote Similarity	NPD6396	Clinical (unspecified phase)
0.6382	Remote Similarity	NPD6395	Phase 2
0.6377	Remote Similarity	NPD6729	Phase 2
0.6371	Remote Similarity	NPD7130	Phase 3
0.6364	Remote Similarity	NPD3480	Approved
0.6351	Remote Similarity	NPD2016	Approved
0.6351	Remote Similarity	NPD5614	Approved
0.6351	Remote Similarity	NPD3988	Approved
0.6351	Remote Similarity	NPD2013	Approved
0.6351	Remote Similarity	NPD5613	Approved
0.6351	Remote Similarity	NPD3987	Approved
0.6351	Remote Similarity	NPD2014	Approved
0.6338	Remote Similarity	NPD5004	Approved
0.6333	Remote Similarity	NPD466	Approved
0.6312	Remote Similarity	NPD4791	Clinical (unspecified phase)
0.6311	Remote Similarity	NPD2196	Discontinued
0.6303	Remote Similarity	NPD838	Approved
0.6299	Remote Similarity	NPD1747	Approved
0.6299	Remote Similarity	NPD1746	Approved
0.6296	Remote Similarity	NPD6408	Phase 1
0.6288	Remote Similarity	NPD474	Approved
0.6286	Remote Similarity	NPD3632	Clinical (unspecified phase)
0.6284	Remote Similarity	NPD3510	Approved
0.6284	Remote Similarity	NPD3509	Approved
0.6281	Remote Similarity	NPD742	Approved
0.6281	Remote Similarity	NPD1067	Discontinued
0.626	Remote Similarity	NPD4431	Clinical (unspecified phase)
0.6259	Remote Similarity	NPD7979	Clinical (unspecified phase)
0.6242	Remote Similarity	NPD7892	Clinical (unspecified phase)
0.6241	Remote Similarity	NPD1217	Clinical (unspecified phase)
0.6241	Remote Similarity	NPD3561	Clinical (unspecified phase)
0.624	Remote Similarity	NPD1064	Approved
0.624	Remote Similarity	NPD1065	Approved
0.6233	Remote Similarity	NPD2437	Approved
0.6233	Remote Similarity	NPD2436	Approved
0.6232	Remote Similarity	NPD5339	Clinical (unspecified phase)
0.623	Remote Similarity	NPD5630	Phase 1
0.6225	Remote Similarity	NPD4090	Discontinued
0.6224	Remote Similarity	NPD4782	Clinical (unspecified phase)
0.622	Remote Similarity	NPD4063	Clinical (unspecified phase)
0.621	Remote Similarity	NPD488	Approved
0.621	Remote Similarity	NPD3407	Phase 3
0.621	Remote Similarity	NPD489	Approved
0.6207	Remote Similarity	NPD1628	Approved
0.6207	Remote Similarity	NPD1629	Approved
0.6204	Remote Similarity	NPD3125	Approved
0.6204	Remote Similarity	NPD2031	Discontinued
0.6202	Remote Similarity	NPD4165	Phase 2
0.6202	Remote Similarity	NPD3066	Phase 2
0.6195	Remote Similarity	NPD5178	Approved
0.619	Remote Similarity	NPD3508	Approved
0.619	Remote Similarity	NPD4464	Clinical (unspecified phase)
0.6187	Remote Similarity	NPD1781	Discontinued
0.6187	Remote Similarity	NPD3040	Approved
0.6187	Remote Similarity	NPD4212	Discontinued
0.6179	Remote Similarity	NPD4803	Discontinued
0.617	Remote Similarity	NPD5299	Approved
0.6165	Remote Similarity	NPD998	Approved
0.616	Remote Similarity	NPD2197	Approved
0.616	Remote Similarity	NPD2192	Approved
0.616	Remote Similarity	NPD1406	Approved
0.6159	Remote Similarity	NPD7303	Discontinued
0.6159	Remote Similarity	NPD5230	Approved
0.6159	Remote Similarity	NPD5229	Approved
0.6154	Remote Similarity	NPD3598	Phase 3
0.6134	Remote Similarity	NPD837	Approved
0.6134	Remote Similarity	NPD1080	Approved
0.6129	Remote Similarity	NPD2244	Clinical (unspecified phase)
0.6127	Remote Similarity	NPD941	Approved
0.6124	Remote Similarity	NPD753	Approved
0.6124	Remote Similarity	NPD2124	Approved
0.6122	Remote Similarity	NPD3513	Phase 3
0.6122	Remote Similarity	NPD4469	Phase 3
0.6115	Remote Similarity	NPD3588	Discontinued
0.6107	Remote Similarity	NPD5631	Phase 3
0.6107	Remote Similarity	NPD2508	Discontinued
0.6104	Remote Similarity	NPD2891	Approved
0.6094	Remote Similarity	NPD3581	Discontinued
0.6087	Remote Similarity	NPD5367	Discontinued
0.6084	Remote Similarity	NPD5323	Approved
0.6083	Remote Similarity	NPD1081	Clinical (unspecified phase)
0.6078	Remote Similarity	NPD4648	Approved
0.6078	Remote Similarity	NPD4647	Approved
0.6078	Remote Similarity	NPD4646	Approved
0.6069	Remote Similarity	NPD4126	Approved
0.6069	Remote Similarity	NPD4214	Discontinued
0.6069	Remote Similarity	NPD1045	Discontinued
0.6066	Remote Similarity	NPD1724	Approved
0.6061	Remote Similarity	NPD1323	Discontinued
0.6061	Remote Similarity	NPD2622	Approved
0.6056	Remote Similarity	NPD1329	Clinical (unspecified phase)
0.6056	Remote Similarity	NPD1330	Phase 2
0.6056	Remote Similarity	NPD2078	Clinical (unspecified phase)
0.6054	Remote Similarity	NPD3434	Clinical (unspecified phase)
0.605	Remote Similarity	NPD6690	Approved
0.6048	Remote Similarity	NPD1417	Approved
0.6048	Remote Similarity	NPD1419	Approved
0.6045	Remote Similarity	NPD6093	Discontinued
0.6033	Remote Similarity	NPD2507	Clinical (unspecified phase)
0.6032	Remote Similarity	NPD1677	Discontinued
0.6031	Remote Similarity	NPD23	Approved
0.6029	Remote Similarity	NPD4651	Clinical (unspecified phase)
0.6028	Remote Similarity	NPD4207	Discontinued
0.6027	Remote Similarity	NPD4158	Clinical (unspecified phase)
0.6026	Remote Similarity	NPD3283	Phase 3
0.6026	Remote Similarity	NPD3282	Phase 1
0.6026	Remote Similarity	NPD1581	Approved
0.6026	Remote Similarity	NPD1582	Approved
0.6016	Remote Similarity	NPD2679	Approved
0.6016	Remote Similarity	NPD2678	Approved
0.6016	Remote Similarity	NPD1796	Phase 3
0.6014	Remote Similarity	NPD4540	Clinical (unspecified phase)
0.6	Remote Similarity	NPD3680	Approved
0.6	Remote Similarity	NPD6552	Clinical (unspecified phase)
0.6	Remote Similarity	NPD4147	Approved
0.6	Remote Similarity	NPD3682	Approved
0.6	Remote Similarity	NPD603	Approved
0.6	Remote Similarity	NPD793	Approved
0.6	Remote Similarity	NPD4144	Approved
0.5985	Remote Similarity	NPD3867	Phase 2
0.5984	Remote Similarity	NPD1100	Approved
0.5984	Remote Similarity	NPD1099	Approved
0.5982	Remote Similarity	NPD5371	Approved
0.5982	Remote Similarity	NPD5372	Approved
0.5975	Remote Similarity	NPD2098	Approved
0.5973	Remote Similarity	NPD5020	Approved
0.5972	Remote Similarity	NPD8416	Discontinued
0.5972	Remote Similarity	NPD4153	Approved
0.5971	Remote Similarity	NPD6792	Phase 3
0.5971	Remote Similarity	NPD2961	Approved
0.5971	Remote Similarity	NPD2962	Approved
0.5971	Remote Similarity	NPD2634	Clinical (unspecified phase)
0.597	Remote Similarity	NPD5991	Approved
0.597	Remote Similarity	NPD5990	Approved
0.597	Remote Similarity	NPD1713	Approved
0.5968	Remote Similarity	NPD1795	Discontinued
0.5963	Remote Similarity	NPD9716	Approved
0.5957	Remote Similarity	NPD3626	Phase 3
0.5956	Remote Similarity	NPD1727	Approved
0.5956	Remote Similarity	NPD1362	Clinical (unspecified phase)
0.5956	Remote Similarity	NPD1104	Approved
0.5949	Remote Similarity	NPD2097	Approved
0.5944	Remote Similarity	NPD2846	Clinical (unspecified phase)
0.5942	Remote Similarity	NPD3071	Approved
0.5942	Remote Similarity	NPD3073	Approved
0.5942	Remote Similarity	NPD3072	Approved
0.594	Remote Similarity	NPD1025	Discontinued
0.5938	Remote Similarity	NPD2243	Clinical (unspecified phase)
0.5938	Remote Similarity	NPD6038	Clinical (unspecified phase)
0.5933	Remote Similarity	NPD5481	Discontinued
0.5931	Remote Similarity	NPD7113	Clinical (unspecified phase)
0.5931	Remote Similarity	NPD8643	Discontinued
0.5931	Remote Similarity	NPD4757	Clinical (unspecified phase)
0.5929	Remote Similarity	NPD3029	Clinical (unspecified phase)
0.5926	Remote Similarity	NPD6345	Approved
0.5926	Remote Similarity	NPD6343	Approved
0.5926	Remote Similarity	NPD5859	Discontinued

Structure

NPC476048 OpenBabel07101719152D 23 24 0 0 1 0 0 0 0 0999 V2000 -5.4609 0.9737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0827 -1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 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 -1.5827 -0.3364 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 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8157 1.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1045 -0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7667 1.3338 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 -0.9135 0.4067 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.0725 1.6939 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 -1.1215 1.3849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2804 2.6720 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 -4.3019 -0.3135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5099 0.6647 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 6 14 2 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 17 1 0 0 0 0 11 13 2 0 0 0 0 11 16 1 0 0 0 0 12 19 1 0 0 0 0 13 23 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 16 18 2 3 0 0 0 16 20 1 0 0 0 0 17 19 1 0 0 0 0 17 21 2 0 0 0 0 22 23 2 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	16099516
ChEMBL	CHEMBL523322
ZINC

Physicochemical Properties

Molecular Weight:	332.12
ALogP:	-1.9214
MLogP:	2.67
XLogP:	3.592
# Rotatable Bonds:	8
Polar Surface Area:	89.18
# H-Bond Aceptor:	5
# H-Bond Donor:	1
# Rings:	2
# Heavy Atoms:	23

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