NPASS Natural Product

Natural Product: NPC94763

Natural Product ID:	NPC94763
Common Name:	Thaimoluccensin C
IUPAC Name:
Synonyms:	Thaimoluccensin C
Molecular Formula:	C33H40O11
Standard InCHIKey:	IENWPORLKIQAKR-YHDZOFGMSA-N
Standard InCHI:	InChI=1S/C33H40O11/c1-16(2)27(38)44-32-15-30(5)21(13-22(35)40-7)31(32,6)19-8-10-29(4)20(12-23(36)43-26(29)18-9-11-41-14-18)24(19)25(37)33(32,39)28(30)42-17(3)34/h9,11,14,16,19,21,26,28,39H,8,10,12-13,15H2,1-7H3/t19-,21-,26-,28-,29+,30-,31+,32+,33+/m0/s1
Canonical SMILES:	COC(=O)C[C@@H]1[C@@]2(C)[C@H]3CC[C@@]4(C(=C3C(=O)[C@@]3([C@]2(C[C@]1(C)[C@@H]3OC(=O)C)OC(=O)C(C)C)O)CC(=O)O[C@H]4c1ccoc1)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
NPO6445	Xylocarpus moluccensis	Species	Meliaceae	Eukaryota	Seeds	Thailand		PMID[21733687]

Biological Activity

Activity Type	# Activity
IC50	2

Activity Type	# Activity
Cell Line	1
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT113	Cell Line	RAW264.7	Mus musculus	IC50	=	32260	nM	18060775
NPT2	Others	Unspecified		IC50	>	27000	nM	17027269

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 NPC94763 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	285
0.1-0.2	1110
0.2-0.3	2306
0.3-0.4	3953
0.4-0.5	7120
0.5-0.6	7453
0.6-0.7	7001
0.7-0.8	1350
0.8-0.85	156
0.85-0.9	127
0.9-0.95	22
0.95-1	6

Similarity Score	Similarity Level	Natural Product ID
0.9876	High Similarity	NPC236004
0.9693	High Similarity	NPC469633
0.9634	High Similarity	NPC478177
0.9632	High Similarity	NPC469576
0.9627	High Similarity	NPC327922
0.95	High Similarity	NPC165218
0.9383	High Similarity	NPC478178
0.9286	High Similarity	NPC470938
0.9277	High Similarity	NPC471437
0.9157	High Similarity	NPC159232
0.9152	High Similarity	NPC472766
0.9152	High Similarity	NPC472765
0.9096	High Similarity	NPC472659
0.9091	High Similarity	NPC478179
0.9091	High Similarity	NPC476224
0.9091	High Similarity	NPC472764
0.9085	High Similarity	NPC469849
0.9042	High Similarity	NPC285227
0.903	High Similarity	NPC470875
0.903	High Similarity	NPC149945
0.9024	High Similarity	NPC469338
0.9024	High Similarity	NPC292389
0.9012	High Similarity	NPC261597
0.9012	High Similarity	NPC36655
0.9012	High Similarity	NPC247563
0.9012	High Similarity	NPC242068
0.9006	High Similarity	NPC214541
0.9006	High Similarity	NPC44675
0.8976	High Similarity	NPC173516
0.897	High Similarity	NPC276551
0.897	High Similarity	NPC470940
0.8963	High Similarity	NPC82851
0.8957	High Similarity	NPC475967
0.8941	High Similarity	NPC470181
0.8935	High Similarity	NPC471632
0.8922	High Similarity	NPC471397
0.8922	High Similarity	NPC160651
0.8916	High Similarity	NPC214600
0.8902	High Similarity	NPC472653
0.8902	High Similarity	NPC105395
0.8902	High Similarity	NPC477402
0.8896	High Similarity	NPC187149
0.8889	High Similarity	NPC264943
0.8876	High Similarity	NPC469848
0.8862	High Similarity	NPC472775
0.8862	High Similarity	NPC472774
0.8848	High Similarity	NPC149896
0.8848	High Similarity	NPC472767
0.8848	High Similarity	NPC329938
0.8848	High Similarity	NPC69028
0.8848	High Similarity	NPC6326
0.8841	High Similarity	NPC475226
0.8841	High Similarity	NPC477403
0.8824	High Similarity	NPC477824
0.881	High Similarity	NPC472652
0.881	High Similarity	NPC271235
0.8802	High Similarity	NPC472141
0.8795	High Similarity	NPC472669
0.8795	High Similarity	NPC663
0.8795	High Similarity	NPC472139
0.8795	High Similarity	NPC224394
0.8795	High Similarity	NPC472773
0.8795	High Similarity	NPC477405
0.8788	High Similarity	NPC470789
0.878	High Similarity	NPC45101
0.878	High Similarity	NPC249021
0.878	High Similarity	NPC299038
0.878	High Similarity	NPC195131
0.878	High Similarity	NPC472776
0.878	High Similarity	NPC472777
0.878	High Similarity	NPC173544
0.878	High Similarity	NPC472778
0.878	High Similarity	NPC470118
0.8757	High Similarity	NPC470995
0.875	High Similarity	NPC472282
0.875	High Similarity	NPC472651
0.8743	High Similarity	NPC470182
0.8743	High Similarity	NPC271657
0.8735	High Similarity	NPC470792
0.8735	High Similarity	NPC5079
0.8735	High Similarity	NPC472668
0.8735	High Similarity	NPC18347
0.8735	High Similarity	NPC471166
0.8735	High Similarity	NPC471167
0.8735	High Similarity	NPC200782
0.8735	High Similarity	NPC472771
0.8727	High Similarity	NPC474932
0.872	High Similarity	NPC469485
0.872	High Similarity	NPC204663
0.8706	High Similarity	NPC169299
0.8706	High Similarity	NPC160818
0.8683	High Similarity	NPC469846
0.8683	High Similarity	NPC234660
0.8683	High Similarity	NPC51568
0.8683	High Similarity	NPC39986
0.8683	High Similarity	NPC471168
0.8683	High Similarity	NPC134254
0.8683	High Similarity	NPC302369
0.8675	High Similarity	NPC25255
0.8667	High Similarity	NPC167142
0.8667	High Similarity	NPC286722
0.8667	High Similarity	NPC472283
0.8667	High Similarity	NPC197137
0.8659	High Similarity	NPC155939
0.8659	High Similarity	NPC296807
0.8659	High Similarity	NPC141538
0.8659	High Similarity	NPC476262
0.865	High Similarity	NPC476201
0.865	High Similarity	NPC469503
0.8647	High Similarity	NPC82602
0.8647	High Similarity	NPC472650
0.8639	High Similarity	NPC476850
0.8639	High Similarity	NPC476861
0.8631	High Similarity	NPC476858
0.8631	High Similarity	NPC123088
0.8631	High Similarity	NPC476857
0.8631	High Similarity	NPC476856
0.8631	High Similarity	NPC259943
0.8623	High Similarity	NPC188649
0.8623	High Similarity	NPC193798
0.8623	High Similarity	NPC263432
0.8623	High Similarity	NPC5741
0.8623	High Similarity	NPC197596
0.8614	High Similarity	NPC473473
0.8614	High Similarity	NPC472671
0.8614	High Similarity	NPC472779
0.8614	High Similarity	NPC475295
0.8606	High Similarity	NPC209364
0.8598	High Similarity	NPC253201
0.8598	High Similarity	NPC302054
0.8598	High Similarity	NPC282445
0.8588	High Similarity	NPC472673
0.8571	High Similarity	NPC88841
0.8571	High Similarity	NPC288602
0.8563	High Similarity	NPC335761
0.8563	High Similarity	NPC191828
0.8554	High Similarity	NPC214495
0.8554	High Similarity	NPC475066
0.8554	High Similarity	NPC470119
0.8554	High Similarity	NPC472772
0.8545	High Similarity	NPC469336
0.8545	High Similarity	NPC92979
0.8537	High Similarity	NPC33938
0.8537	High Similarity	NPC44577
0.8537	High Similarity	NPC472672
0.8529	High Similarity	NPC476853
0.8529	High Similarity	NPC100333
0.8528	High Similarity	NPC470997
0.8521	High Similarity	NPC476860
0.8512	High Similarity	NPC211777
0.8512	High Similarity	NPC290400
0.8512	High Similarity	NPC117986
0.8512	High Similarity	NPC470939
0.8512	High Similarity	NPC96443
0.8503	High Similarity	NPC307383
0.8494	Intermediate Similarity	NPC471169
0.8494	Intermediate Similarity	NPC126723
0.8494	Intermediate Similarity	NPC107646
0.8494	Intermediate Similarity	NPC175964
0.8488	Intermediate Similarity	NPC475237
0.8488	Intermediate Similarity	NPC475641
0.8485	Intermediate Similarity	NPC178932
0.8485	Intermediate Similarity	NPC98206
0.8485	Intermediate Similarity	NPC34421
0.8485	Intermediate Similarity	NPC57998
0.8485	Intermediate Similarity	NPC237259
0.8476	Intermediate Similarity	NPC18135
0.8476	Intermediate Similarity	NPC116717
0.8471	Intermediate Similarity	NPC23387
0.8471	Intermediate Similarity	NPC97574
0.8471	Intermediate Similarity	NPC93172
0.8466	Intermediate Similarity	NPC234494
0.8466	Intermediate Similarity	NPC472654
0.8466	Intermediate Similarity	NPC69647
0.8466	Intermediate Similarity	NPC471001
0.8466	Intermediate Similarity	NPC125182
0.8462	Intermediate Similarity	NPC198047
0.8462	Intermediate Similarity	NPC476197
0.8457	Intermediate Similarity	NPC255414
0.8452	Intermediate Similarity	NPC475381
0.8448	Intermediate Similarity	NPC262386
0.8443	Intermediate Similarity	NPC469847
0.8443	Intermediate Similarity	NPC88007
0.8434	Intermediate Similarity	NPC471175
0.8434	Intermediate Similarity	NPC281258
0.8434	Intermediate Similarity	NPC469850
0.8424	Intermediate Similarity	NPC29695
0.8424	Intermediate Similarity	NPC268905
0.8424	Intermediate Similarity	NPC182427
0.8424	Intermediate Similarity	NPC322546
0.8424	Intermediate Similarity	NPC246164
0.8424	Intermediate Similarity	NPC308205
0.8424	Intermediate Similarity	NPC470996
0.8415	Intermediate Similarity	NPC159927
0.8415	Intermediate Similarity	NPC156189
0.8415	Intermediate Similarity	NPC196846
0.8415	Intermediate Similarity	NPC469335
0.8415	Intermediate Similarity	NPC476122
0.8402	Intermediate Similarity	NPC68848
0.8402	Intermediate Similarity	NPC207978

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC94763 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	295
0.1-0.2	931
0.2-0.3	2208
0.3-0.4	2717
0.4-0.5	1846
0.5-0.6	855
0.6-0.7	284
0.7-0.8	21
0.8-0.85	2
0.85-0.9	2
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8659	High Similarity	NPD5761	Phase 2
0.8659	High Similarity	NPD5760	Phase 2
0.8315	Intermediate Similarity	NPD8434	Phase 2
0.8023	Intermediate Similarity	NPD5537	Clinical (unspecified phase)
0.7933	Intermediate Similarity	NPD6764	Approved
0.7933	Intermediate Similarity	NPD6765	Approved
0.776	Intermediate Similarity	NPD6784	Approved
0.776	Intermediate Similarity	NPD6785	Approved
0.7473	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7418	Intermediate Similarity	NPD7799	Discontinued
0.7386	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.736	Intermediate Similarity	NPD7075	Discontinued
0.7288	Intermediate Similarity	NPD7819	Suspended
0.7255	Intermediate Similarity	NPD8404	Phase 2
0.7216	Intermediate Similarity	NPD6599	Discontinued
0.7166	Intermediate Similarity	NPD7685	Pre-registration
0.7166	Intermediate Similarity	NPD6559	Discontinued
0.711	Intermediate Similarity	NPD7236	Approved
0.7098	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7085	Intermediate Similarity	NPD7497	Discontinued
0.7056	Intermediate Similarity	NPD3817	Phase 2
0.7049	Intermediate Similarity	NPD8127	Discontinued
0.7039	Intermediate Similarity	NPD6801	Discontinued
0.7033	Intermediate Similarity	NPD919	Approved
0.7006	Intermediate Similarity	NPD7239	Suspended
0.6995	Remote Similarity	NPD5494	Approved
0.6994	Remote Similarity	NPD4628	Phase 3
0.6979	Remote Similarity	NPD8150	Discontinued
0.6973	Remote Similarity	NPD7184	Clinical (unspecified phase)
0.6971	Remote Similarity	NPD6799	Approved
0.6949	Remote Similarity	NPD920	Approved
0.6923	Remote Similarity	NPD3882	Suspended
0.6923	Remote Similarity	NPD4868	Clinical (unspecified phase)
0.6915	Remote Similarity	NPD7804	Clinical (unspecified phase)
0.6906	Remote Similarity	NPD2393	Clinical (unspecified phase)
0.6898	Remote Similarity	NPD7473	Discontinued
0.6897	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6893	Remote Similarity	NPD6273	Approved
0.6885	Remote Similarity	NPD3749	Approved
0.6875	Remote Similarity	NPD8407	Phase 2
0.6868	Remote Similarity	NPD5402	Approved
0.6868	Remote Similarity	NPD8443	Clinical (unspecified phase)
0.6865	Remote Similarity	NPD7199	Phase 2
0.6865	Remote Similarity	NPD1247	Approved
0.6862	Remote Similarity	NPD3818	Discontinued
0.6851	Remote Similarity	NPD1934	Approved
0.6845	Remote Similarity	NPD6168	Clinical (unspecified phase)
0.6845	Remote Similarity	NPD6167	Clinical (unspecified phase)
0.6845	Remote Similarity	NPD6166	Phase 2
0.6842	Remote Similarity	NPD7993	Clinical (unspecified phase)
0.6836	Remote Similarity	NPD642	Clinical (unspecified phase)
0.6833	Remote Similarity	NPD4380	Phase 2
0.6825	Remote Similarity	NPD5844	Phase 1
0.6823	Remote Similarity	NPD8312	Approved
0.6823	Remote Similarity	NPD8313	Approved
0.6821	Remote Similarity	NPD5763	Approved
0.6821	Remote Similarity	NPD5762	Approved
0.6806	Remote Similarity	NPD8368	Discontinued
0.6796	Remote Similarity	NPD7411	Suspended
0.6793	Remote Similarity	NPD4381	Clinical (unspecified phase)
0.6792	Remote Similarity	NPD7907	Approved
0.6772	Remote Similarity	NPD3751	Discontinued
0.6771	Remote Similarity	NPD4338	Clinical (unspecified phase)
0.6771	Remote Similarity	NPD7808	Phase 3
0.676	Remote Similarity	NPD5403	Approved
0.6742	Remote Similarity	NPD2532	Approved
0.6742	Remote Similarity	NPD2534	Approved
0.6742	Remote Similarity	NPD5401	Approved
0.6742	Remote Similarity	NPD4378	Clinical (unspecified phase)
0.6742	Remote Similarity	NPD2533	Approved
0.6742	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6738	Remote Similarity	NPD6232	Discontinued
0.6724	Remote Similarity	NPD2343	Clinical (unspecified phase)
0.6724	Remote Similarity	NPD6005	Phase 3
0.6724	Remote Similarity	NPD6003	Clinical (unspecified phase)
0.6724	Remote Similarity	NPD6002	Phase 3
0.6724	Remote Similarity	NPD6006	Clinical (unspecified phase)
0.6724	Remote Similarity	NPD6004	Phase 3
0.6723	Remote Similarity	NPD643	Clinical (unspecified phase)
0.6719	Remote Similarity	NPD7251	Discontinued
0.6702	Remote Similarity	NPD7074	Phase 3
0.6702	Remote Similarity	NPD3926	Phase 2
0.6685	Remote Similarity	NPD3226	Approved
0.6667	Remote Similarity	NPD7435	Discontinued
0.6667	Remote Similarity	NPD7852	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD6234	Discontinued
0.6667	Remote Similarity	NPD6797	Phase 2
0.665	Remote Similarity	NPD8397	Clinical (unspecified phase)
0.6649	Remote Similarity	NPD7057	Phase 3
0.6649	Remote Similarity	NPD7058	Phase 2
0.6649	Remote Similarity	NPD4965	Approved
0.6649	Remote Similarity	NPD7054	Approved
0.6649	Remote Similarity	NPD4966	Approved
0.6649	Remote Similarity	NPD3787	Discontinued
0.6649	Remote Similarity	NPD4967	Phase 2
0.6648	Remote Similarity	NPD2800	Approved
0.6648	Remote Similarity	NPD7028	Phase 2
0.663	Remote Similarity	NPD2801	Approved
0.6629	Remote Similarity	NPD2346	Discontinued
0.6629	Remote Similarity	NPD1471	Phase 3
0.6628	Remote Similarity	NPD6355	Discontinued
0.662	Remote Similarity	NPD4111	Phase 1
0.662	Remote Similarity	NPD4665	Approved
0.6615	Remote Similarity	NPD7472	Approved
0.6597	Remote Similarity	NPD7228	Approved
0.6596	Remote Similarity	NPD6959	Discontinued
0.6591	Remote Similarity	NPD1549	Phase 2
0.6576	Remote Similarity	NPD37	Approved
0.6574	Remote Similarity	NPD5619	Clinical (unspecified phase)
0.6571	Remote Similarity	NPD6099	Approved
0.6571	Remote Similarity	NPD6100	Approved
0.6571	Remote Similarity	NPD2796	Approved
0.6566	Remote Similarity	NPD8360	Approved
0.6566	Remote Similarity	NPD8435	Approved
0.6566	Remote Similarity	NPD8361	Approved
0.6559	Remote Similarity	NPD7768	Phase 2
0.6555	Remote Similarity	NPD7874	Approved
0.6555	Remote Similarity	NPD7875	Clinical (unspecified phase)
0.6554	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.6554	Remote Similarity	NPD1243	Approved
0.6541	Remote Similarity	NPD1465	Phase 2
0.6534	Remote Similarity	NPD1552	Clinical (unspecified phase)
0.6534	Remote Similarity	NPD1550	Clinical (unspecified phase)
0.6532	Remote Similarity	NPD5735	Approved
0.652	Remote Similarity	NPD6781	Approved
0.652	Remote Similarity	NPD4107	Approved
0.652	Remote Similarity	NPD6780	Approved
0.652	Remote Similarity	NPD6778	Approved
0.652	Remote Similarity	NPD6776	Approved
0.652	Remote Similarity	NPD6779	Approved
0.652	Remote Similarity	NPD6777	Approved
0.652	Remote Similarity	NPD6782	Approved
0.6519	Remote Similarity	NPD1512	Approved
0.6517	Remote Similarity	NPD3750	Approved
0.6514	Remote Similarity	NPD2799	Discontinued
0.651	Remote Similarity	NPD7893	Clinical (unspecified phase)
0.6509	Remote Similarity	NPD5647	Approved
0.6505	Remote Similarity	NPD7696	Phase 3
0.6505	Remote Similarity	NPD7697	Approved
0.6505	Remote Similarity	NPD7698	Approved
0.6503	Remote Similarity	NPD7458	Discontinued
0.6497	Remote Similarity	NPD970	Clinical (unspecified phase)
0.6494	Remote Similarity	NPD6653	Approved
0.6484	Remote Similarity	NPD6980	Clinical (unspecified phase)
0.6477	Remote Similarity	NPD1551	Phase 2
0.6477	Remote Similarity	NPD8470	Clinical (unspecified phase)
0.6474	Remote Similarity	NPD7966	Clinical (unspecified phase)
0.6473	Remote Similarity	NPD7871	Phase 2
0.6473	Remote Similarity	NPD8320	Phase 1
0.6473	Remote Similarity	NPD8319	Approved
0.6473	Remote Similarity	NPD7870	Phase 2
0.6464	Remote Similarity	NPD7410	Clinical (unspecified phase)
0.6462	Remote Similarity	NPD7240	Approved
0.6459	Remote Similarity	NPD7701	Phase 2
0.6456	Remote Similarity	NPD3057	Approved
0.6445	Remote Similarity	NPD7801	Approved
0.6429	Remote Similarity	NPD7078	Approved
0.642	Remote Similarity	NPD7033	Discontinued
0.642	Remote Similarity	NPD3748	Approved
0.6416	Remote Similarity	NPD8032	Phase 2
0.6413	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6412	Remote Similarity	NPD6007	Clinical (unspecified phase)
0.6409	Remote Similarity	NPD1511	Approved
0.6408	Remote Similarity	NPD4482	Phase 3
0.6406	Remote Similarity	NPD2403	Approved
0.64	Remote Similarity	NPD7048	Phase 3
0.6389	Remote Similarity	NPD6190	Approved
0.6387	Remote Similarity	NPD7315	Approved
0.6387	Remote Similarity	NPD7229	Phase 3
0.6387	Remote Similarity	NPD5711	Approved
0.6387	Remote Similarity	NPD5710	Approved
0.6382	Remote Similarity	NPD8424	Clinical (unspecified phase)
0.6379	Remote Similarity	NPD4140	Approved
0.6377	Remote Similarity	NPD2972	Approved
0.6377	Remote Similarity	NPD3533	Approved
0.6373	Remote Similarity	NPD8090	Clinical (unspecified phase)
0.6373	Remote Similarity	NPD8485	Approved
0.6364	Remote Similarity	NPD8455	Phase 2
0.6364	Remote Similarity	NPD6319	Approved
0.6358	Remote Similarity	NPD2313	Discontinued
0.6358	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.6355	Remote Similarity	NPD7930	Approved
0.6353	Remote Similarity	NPD7319	Approved
0.6351	Remote Similarity	NPD8151	Discontinued
0.6348	Remote Similarity	NPD2344	Approved
0.6343	Remote Similarity	NPD447	Suspended
0.6341	Remote Similarity	NPD7699	Phase 2
0.6341	Remote Similarity	NPD7700	Phase 2
0.6338	Remote Similarity	NPD8462	Phase 1
0.6337	Remote Similarity	NPD6832	Phase 2
0.6333	Remote Similarity	NPD8166	Discontinued
0.6333	Remote Similarity	NPD4109	Clinical (unspecified phase)
0.6333	Remote Similarity	NPD4110	Phase 3
0.6328	Remote Similarity	NPD1510	Phase 2
0.6322	Remote Similarity	NPD6663	Approved
0.6319	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.6311	Remote Similarity	NPD8285	Discontinued
0.631	Remote Similarity	NPD7492	Approved
0.6307	Remote Similarity	NPD6353	Approved
0.6307	Remote Similarity	NPD6651	Approved

Structure

NPC94763 OpenBabel07101718192D 44 49 0 0 1 0 0 0 0 0999 V2000 -1.1963 3.6673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3550 4.3580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8504 -0.7106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2452 0.4902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4865 0.5614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2259 2.3756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0812 -3.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5471 1.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1968 0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3962 0.9804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1557 1.1789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5471 -1.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3296 -0.6055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9899 -0.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9324 1.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2213 3.5648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1943 -1.4392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0943 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6981 0.9804 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5471 -0.4902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0468 0.2998 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8619 -2.1627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3962 -1.9608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8490 -0.4902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2452 -0.4902 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1775 2.6692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9324 -0.3030 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3962 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5087 0.4902 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8490 1.4706 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.9804 0.0000 C 0 0 1 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 2.4973 -2.3716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8341 -2.0361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3962 -2.9412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8490 -1.4706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1525 2.5667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3988 -0.8956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4855 -3.0680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6459 0.3298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2354 -1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2452 -1.4706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3988 1.8760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 6 31 1 0 0 0 0 7 40 1 0 0 0 0 8 10 1 0 0 0 0 8 19 1 0 0 0 0 9 11 2 0 0 0 0 9 18 1 0 0 0 0 10 29 1 0 0 0 0 11 41 1 0 0 0 0 12 20 1 0 0 0 0 12 23 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 14 18 2 0 0 0 0 14 41 1 0 0 0 0 15 30 1 0 0 0 0 15 32 1 0 0 0 0 16 27 1 0 0 0 0 17 34 2 0 0 0 0 17 42 1 0 0 0 0 18 26 1 0 0 0 0 19 24 1 0 0 0 0 19 31 1 6 0 0 0 20 24 2 0 0 0 0 20 29 1 0 0 0 0 21 30 1 6 0 0 0 21 31 1 0 0 0 0 22 35 2 0 0 0 0 22 40 1 0 0 0 0 23 36 2 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 25 33 1 0 0 0 0 25 37 2 0 0 0 0 26 29 1 1 0 0 0 26 43 1 0 0 0 0 27 38 2 0 0 0 0 27 44 1 0 0 0 0 28 30 1 6 0 0 0 28 33 1 0 0 0 0 28 42 1 0 0 0 0 29 4 1 1 0 0 0 30 5 1 1 0 0 0 31 32 1 1 0 0 0 32 33 1 1 0 0 0 32 44 1 0 0 0 0 33 39 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	53363215
ChEMBL	CHEMBL1808136
ZINC

Physicochemical Properties

Molecular Weight:	612.26
ALogP:	0.2735
MLogP:	3.88
XLogP:	1.916
# Rotatable Bonds:	17
Polar Surface Area:	155.64
# H-Bond Aceptor:	10
# H-Bond Donor:	1
# Rings:	6
# Heavy Atoms:	44

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