NPASS Natural Product

Natural Product: NPC476305

Natural Product ID:	NPC476305
Common Name:	Songarosaponin D
IUPAC Name:
Synonyms:	Songarosaponin D
Molecular Formula:	C54H88O23
Standard InCHIKey:	SCCFOFCMLPZFLH-UJMGXVQGSA-N
Standard InCHI:	InChI=1S/C54H88O23/c1-23-32(60)41(75-46-40(68)42(35(63)26(20-57)72-46)76-47-43(37(65)34(62)25(19-56)73-47)77-44-38(66)36(64)33(61)24(18-55)71-44)39(67)45(70-23)74-31-10-11-49(4)27(50(31,5)21-58)8-12-51(6)28(49)9-13-54-29-16-48(2,3)14-15-53(29,22-69-54)30(59)17-52(51,54)7/h9,13,23-47,55-68H,8,10-12,14-22H2,1-7H3/t23-,24-,25-,26-,27-,28-,29-,30+,31+,32+,33-,34-,35-,36+,37+,38-,39-,40-,41+,42+,43-,44+,45+,46+,47+,49+,50+,51-,52+,53-,54+/m1/s1
Canonical SMILES:	OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@@H]2O)C)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3C=C[C@]34[C@@]2(C)C[C@@H]([C@@]2([C@H]4CC(C)(C)CC2)CO3)O)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)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
NPO33140	physospermum verticillatum	Species	Apiaceae	Eukaryota				PMID[19467877]

Biological Activity

Activity Type	# Activity
IC50	11

Activity Type	# Activity
Cell Line	10
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2282	Cell Line	C32	Homo sapiens	IC50	=	14000	nM	9358643
NPT369	Cell Line	ACHN	Homo sapiens	IC50	=	37200	nM	7119809
NPT2287	Cell Line	COR-L23	Homo sapiens	IC50	=	400	nM	20028081
NPT113	Cell Line	RAW264.7	Mus musculus	IC50	=	56100	nM	16933872
NPT492	Cell Line	Caco-2	Homo sapiens	IC50	=	16700	nM	22264895
NPT858	Cell Line	LNCaP	Homo sapiens	IC50	>	50000	nM	23398362
NPT83	Cell Line	MCF7	Homo sapiens	IC50	>	50000	nM	23398362
NPT113	Cell Line	RAW264.7	Mus musculus	IC50	=	10400	nM	23176597
NPT2	Others	Unspecified		IC50	>	50000	nM	22545792
NPT81	Cell Line	A549	Homo sapiens	IC50	=	41100	nM	22545792
NPT1083	Cell Line	A-375	Homo sapiens	IC50	=	12400	nM	9917313

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 NPC476305 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	171
0.1-0.2	1153
0.2-0.3	3322
0.3-0.4	7079
0.4-0.5	9222
0.5-0.6	5418
0.6-0.7	2819
0.7-0.8	1158
0.8-0.85	430
0.85-0.9	96
0.9-0.95	13
0.95-1	8

Similarity Score	Similarity Level	Natural Product ID
0.9903	High Similarity	NPC157474
0.9903	High Similarity	NPC110494
0.9709	High Similarity	NPC221110
0.9709	High Similarity	NPC180459
0.9709	High Similarity	NPC195116
0.9709	High Similarity	NPC285253
0.9612	High Similarity	NPC80210
0.9612	High Similarity	NPC38376
0.9346	High Similarity	NPC49413
0.9346	High Similarity	NPC473128
0.9346	High Similarity	NPC290608
0.9346	High Similarity	NPC44298
0.9346	High Similarity	NPC40133
0.9327	High Similarity	NPC281939
0.9252	High Similarity	NPC473125
0.9135	High Similarity	NPC473127
0.9135	High Similarity	NPC203354
0.9135	High Similarity	NPC110656
0.9038	High Similarity	NPC473124
0.9038	High Similarity	NPC123796
0.9038	High Similarity	NPC473123
0.8952	High Similarity	NPC148603
0.8942	High Similarity	NPC213674
0.8942	High Similarity	NPC76497
0.8942	High Similarity	NPC256133
0.8942	High Similarity	NPC30289
0.8919	High Similarity	NPC20979
0.8899	High Similarity	NPC472716
0.8868	High Similarity	NPC173859
0.8868	High Similarity	NPC138057
0.8868	High Similarity	NPC470512
0.8857	High Similarity	NPC162354
0.8846	High Similarity	NPC117714
0.8846	High Similarity	NPC263756
0.8839	High Similarity	NPC10366
0.8807	High Similarity	NPC472715
0.8796	High Similarity	NPC473328
0.8796	High Similarity	NPC473318
0.8796	High Similarity	NPC157530
0.8796	High Similarity	NPC250089
0.8796	High Similarity	NPC14630
0.8796	High Similarity	NPC28844
0.8785	High Similarity	NPC78034
0.8785	High Similarity	NPC63368
0.8785	High Similarity	NPC14946
0.8785	High Similarity	NPC208650
0.8774	High Similarity	NPC473734
0.8774	High Similarity	NPC471434
0.8774	High Similarity	NPC230948
0.8774	High Similarity	NPC471435
0.875	High Similarity	NPC100048
0.875	High Similarity	NPC476690
0.8716	High Similarity	NPC65155
0.8716	High Similarity	NPC103627
0.8716	High Similarity	NPC472717
0.8716	High Similarity	NPC170974
0.8716	High Similarity	NPC191439
0.8704	High Similarity	NPC180183
0.8704	High Similarity	NPC246124
0.8704	High Similarity	NPC472897
0.8704	High Similarity	NPC220427
0.8704	High Similarity	NPC6931
0.8704	High Similarity	NPC159005
0.8704	High Similarity	NPC472896
0.8704	High Similarity	NPC126147
0.8692	High Similarity	NPC152584
0.8692	High Similarity	NPC269627
0.8692	High Similarity	NPC160816
0.8692	High Similarity	NPC208477
0.8692	High Similarity	NPC194842
0.8692	High Similarity	NPC127801
0.8692	High Similarity	NPC208594
0.8692	High Similarity	NPC69737
0.8684	High Similarity	NPC473130
0.8684	High Similarity	NPC135369
0.8673	High Similarity	NPC470515
0.8649	High Similarity	NPC469348
0.8649	High Similarity	NPC469347
0.8644	High Similarity	NPC220838
0.8644	High Similarity	NPC45606
0.8636	High Similarity	NPC473021
0.8636	High Similarity	NPC472987
0.8624	High Similarity	NPC302057
0.8611	High Similarity	NPC181467
0.8611	High Similarity	NPC190395
0.8611	High Similarity	NPC257964
0.8611	High Similarity	NPC231340
0.8611	High Similarity	NPC33053
0.8596	High Similarity	NPC470911
0.8596	High Similarity	NPC470914
0.8596	High Similarity	NPC470517
0.8596	High Similarity	NPC470915
0.8571	High Similarity	NPC11548
0.8559	High Similarity	NPC42171
0.8559	High Similarity	NPC231797
0.8532	High Similarity	NPC235824
0.8519	High Similarity	NPC309448
0.8509	High Similarity	NPC475899
0.8509	High Similarity	NPC471548
0.8505	High Similarity	NPC155010
0.8505	High Similarity	NPC189852
0.8505	High Similarity	NPC157659
0.8505	High Similarity	NPC16520
0.8505	High Similarity	NPC473020
0.8505	High Similarity	NPC131479
0.8505	High Similarity	NPC211879
0.8505	High Similarity	NPC114874
0.8505	High Similarity	NPC31907
0.8505	High Similarity	NPC472252
0.8505	High Similarity	NPC286969
0.8505	High Similarity	NPC245280
0.8505	High Similarity	NPC8039
0.8505	High Similarity	NPC120123
0.85	High Similarity	NPC222951
0.85	High Similarity	NPC311178
0.85	High Similarity	NPC300655
0.85	High Similarity	NPC43589
0.8496	Intermediate Similarity	NPC146652
0.8496	Intermediate Similarity	NPC477030
0.8496	Intermediate Similarity	NPC477029
0.8482	Intermediate Similarity	NPC476671
0.8482	Intermediate Similarity	NPC307642
0.8475	Intermediate Similarity	NPC297950
0.8468	Intermediate Similarity	NPC65034
0.8468	Intermediate Similarity	NPC208189
0.8455	Intermediate Similarity	NPC472901
0.8435	Intermediate Similarity	NPC477464
0.843	Intermediate Similarity	NPC319719
0.843	Intermediate Similarity	NPC196874
0.843	Intermediate Similarity	NPC475177
0.843	Intermediate Similarity	NPC473679
0.843	Intermediate Similarity	NPC322904
0.843	Intermediate Similarity	NPC233223
0.843	Intermediate Similarity	NPC475444
0.843	Intermediate Similarity	NPC183816
0.843	Intermediate Similarity	NPC324933
0.8426	Intermediate Similarity	NPC470885
0.8426	Intermediate Similarity	NPC221562
0.8426	Intermediate Similarity	NPC187400
0.8426	Intermediate Similarity	NPC173583
0.8426	Intermediate Similarity	NPC54521
0.8426	Intermediate Similarity	NPC57065
0.8426	Intermediate Similarity	NPC476360
0.8426	Intermediate Similarity	NPC109792
0.8426	Intermediate Similarity	NPC476361
0.8426	Intermediate Similarity	NPC165033
0.8426	Intermediate Similarity	NPC273879
0.8426	Intermediate Similarity	NPC93352
0.8421	Intermediate Similarity	NPC473405
0.8411	Intermediate Similarity	NPC312553
0.8411	Intermediate Similarity	NPC159036
0.8411	Intermediate Similarity	NPC288694
0.8407	Intermediate Similarity	NPC477810
0.8396	Intermediate Similarity	NPC473790
0.8396	Intermediate Similarity	NPC64348
0.8393	Intermediate Similarity	NPC216595
0.8393	Intermediate Similarity	NPC475354
0.8393	Intermediate Similarity	NPC112274
0.8393	Intermediate Similarity	NPC473567
0.8381	Intermediate Similarity	NPC240372
0.8376	Intermediate Similarity	NPC474423
0.8376	Intermediate Similarity	NPC74259
0.8364	Intermediate Similarity	NPC125324
0.8364	Intermediate Similarity	NPC51172
0.8364	Intermediate Similarity	NPC49032
0.8362	Intermediate Similarity	NPC37860
0.8362	Intermediate Similarity	NPC144644
0.8362	Intermediate Similarity	NPC142151
0.8362	Intermediate Similarity	NPC153673
0.8362	Intermediate Similarity	NPC267694
0.8362	Intermediate Similarity	NPC110385
0.8349	Intermediate Similarity	NPC472900
0.8349	Intermediate Similarity	NPC472898
0.8349	Intermediate Similarity	NPC472899
0.8333	Intermediate Similarity	NPC213190
0.8333	Intermediate Similarity	NPC473129
0.8333	Intermediate Similarity	NPC16573
0.8333	Intermediate Similarity	NPC99627
0.8333	Intermediate Similarity	NPC112492
0.8333	Intermediate Similarity	NPC472268
0.8333	Intermediate Similarity	NPC472270
0.8333	Intermediate Similarity	NPC472269
0.8333	Intermediate Similarity	NPC23020
0.8319	Intermediate Similarity	NPC192600
0.8319	Intermediate Similarity	NPC475287
0.8319	Intermediate Similarity	NPC475467
0.8319	Intermediate Similarity	NPC251263
0.8319	Intermediate Similarity	NPC473826
0.8319	Intermediate Similarity	NPC114287
0.8319	Intermediate Similarity	NPC323341
0.8319	Intermediate Similarity	NPC46665
0.8319	Intermediate Similarity	NPC174720
0.8319	Intermediate Similarity	NPC219180
0.8319	Intermediate Similarity	NPC151543
0.8319	Intermediate Similarity	NPC155410
0.8319	Intermediate Similarity	NPC309714
0.8319	Intermediate Similarity	NPC133818
0.8319	Intermediate Similarity	NPC241909
0.8319	Intermediate Similarity	NPC295823
0.8319	Intermediate Similarity	NPC476693

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC476305 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	184
0.1-0.2	1560
0.2-0.3	4044
0.3-0.4	2272
0.4-0.5	718
0.5-0.6	303
0.6-0.7	54
0.7-0.8	19
0.8-0.85	7
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8205	Intermediate Similarity	NPD8377	Approved
0.8205	Intermediate Similarity	NPD8294	Approved
0.8136	Intermediate Similarity	NPD8379	Approved
0.8136	Intermediate Similarity	NPD8296	Approved
0.8136	Intermediate Similarity	NPD8380	Approved
0.8136	Intermediate Similarity	NPD8335	Approved
0.8136	Intermediate Similarity	NPD8378	Approved
0.7983	Intermediate Similarity	NPD8033	Approved
0.7881	Intermediate Similarity	NPD7327	Approved
0.7881	Intermediate Similarity	NPD7328	Approved
0.7845	Intermediate Similarity	NPD8133	Approved
0.7815	Intermediate Similarity	NPD7516	Approved
0.7686	Intermediate Similarity	NPD7503	Approved
0.7541	Intermediate Similarity	NPD8515	Approved
0.7541	Intermediate Similarity	NPD8517	Approved
0.7541	Intermediate Similarity	NPD8516	Approved
0.7419	Intermediate Similarity	NPD8328	Phase 3
0.7398	Intermediate Similarity	NPD8513	Phase 3
0.7339	Intermediate Similarity	NPD8171	Discontinued
0.7302	Intermediate Similarity	NPD7507	Approved
0.7265	Intermediate Similarity	NPD6686	Approved
0.7213	Intermediate Similarity	NPD8295	Clinical (unspecified phase)
0.7203	Intermediate Similarity	NPD8132	Clinical (unspecified phase)
0.7132	Intermediate Similarity	NPD7319	Approved
0.7083	Intermediate Similarity	NPD8413	Clinical (unspecified phase)
0.7034	Intermediate Similarity	NPD6412	Phase 2
0.6923	Remote Similarity	NPD7645	Phase 2
0.6917	Remote Similarity	NPD8450	Suspended
0.6842	Remote Similarity	NPD8449	Approved
0.6794	Remote Similarity	NPD7736	Approved
0.6724	Remote Similarity	NPD7638	Approved
0.6723	Remote Similarity	NPD8170	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD7639	Approved
0.6667	Remote Similarity	NPD6370	Approved
0.6667	Remote Similarity	NPD7640	Approved
0.6639	Remote Similarity	NPD4061	Clinical (unspecified phase)
0.6557	Remote Similarity	NPD5345	Clinical (unspecified phase)
0.6542	Remote Similarity	NPD7525	Registered
0.6512	Remote Similarity	NPD6054	Approved
0.6471	Remote Similarity	NPD5344	Discontinued
0.6466	Remote Similarity	NPD8074	Phase 3
0.6466	Remote Similarity	NPD8293	Discontinued
0.6458	Remote Similarity	NPD7625	Phase 1
0.6452	Remote Similarity	NPD5955	Clinical (unspecified phase)
0.6441	Remote Similarity	NPD4225	Approved
0.6406	Remote Similarity	NPD7115	Discovery
0.6385	Remote Similarity	NPD6059	Approved
0.6379	Remote Similarity	NPD7748	Approved
0.6356	Remote Similarity	NPD7902	Approved
0.6336	Remote Similarity	NPD6015	Approved
0.6336	Remote Similarity	NPD6016	Approved
0.6316	Remote Similarity	NPD7492	Approved
0.6303	Remote Similarity	NPD8029	Clinical (unspecified phase)
0.6288	Remote Similarity	NPD5988	Approved
0.6283	Remote Similarity	NPD7524	Approved
0.6269	Remote Similarity	NPD6616	Approved
0.6241	Remote Similarity	NPD6067	Discontinued
0.6239	Remote Similarity	NPD6928	Phase 2
0.6222	Remote Similarity	NPD7078	Approved
0.622	Remote Similarity	NPD6882	Approved
0.622	Remote Similarity	NPD8297	Approved
0.621	Remote Similarity	NPD5954	Clinical (unspecified phase)
0.6207	Remote Similarity	NPD7515	Phase 2
0.6161	Remote Similarity	NPD7338	Clinical (unspecified phase)
0.6154	Remote Similarity	NPD6009	Approved
0.6148	Remote Similarity	NPD7632	Discontinued
0.6136	Remote Similarity	NPD6319	Approved
0.6132	Remote Similarity	NPD1810	Approved
0.6132	Remote Similarity	NPD1811	Approved
0.6116	Remote Similarity	NPD6648	Approved
0.6102	Remote Similarity	NPD7901	Clinical (unspecified phase)
0.6102	Remote Similarity	NPD7900	Approved
0.609	Remote Similarity	NPD6921	Approved
0.6071	Remote Similarity	NPD6695	Phase 3
0.6066	Remote Similarity	NPD4159	Approved
0.6047	Remote Similarity	NPD4632	Approved
0.6045	Remote Similarity	NPD5125	Phase 3
0.6045	Remote Similarity	NPD5126	Approved
0.6	Remote Similarity	NPD4751	Clinical (unspecified phase)
0.6	Remote Similarity	NPD7750	Discontinued
0.5983	Remote Similarity	NPD7838	Discovery
0.5983	Remote Similarity	NPD3168	Discontinued
0.5942	Remote Similarity	NPD6033	Approved
0.5932	Remote Similarity	NPD8034	Phase 2
0.5932	Remote Similarity	NPD8035	Phase 2
0.5926	Remote Similarity	NPD7339	Approved
0.5926	Remote Similarity	NPD6942	Approved
0.5906	Remote Similarity	NPD6881	Approved
0.5906	Remote Similarity	NPD6899	Approved
0.5897	Remote Similarity	NPD6051	Approved
0.5891	Remote Similarity	NPD8130	Phase 1
0.5891	Remote Similarity	NPD6649	Approved
0.5891	Remote Similarity	NPD6650	Approved
0.5877	Remote Similarity	NPD6400	Clinical (unspecified phase)
0.5873	Remote Similarity	NPD7128	Approved
0.5873	Remote Similarity	NPD6402	Approved
0.5873	Remote Similarity	NPD6675	Approved
0.5873	Remote Similarity	NPD5739	Approved
0.5872	Remote Similarity	NPD3701	Clinical (unspecified phase)
0.587	Remote Similarity	NPD8448	Approved
0.5859	Remote Similarity	NPD6372	Approved
0.5859	Remote Similarity	NPD6373	Approved
0.5857	Remote Similarity	NPD8390	Approved
0.5857	Remote Similarity	NPD8392	Approved
0.5857	Remote Similarity	NPD8391	Approved
0.5849	Remote Similarity	NPD2254	Approved
0.5849	Remote Similarity	NPD2686	Approved
0.5849	Remote Similarity	NPD2687	Approved
0.5847	Remote Similarity	NPD6698	Approved
0.5847	Remote Similarity	NPD46	Approved
0.5846	Remote Similarity	NPD6429	Approved
0.5846	Remote Similarity	NPD6430	Approved
0.5827	Remote Similarity	NPD5697	Approved
0.5814	Remote Similarity	NPD7102	Approved
0.5814	Remote Similarity	NPD7290	Approved
0.5814	Remote Similarity	NPD4634	Approved
0.5814	Remote Similarity	NPD6883	Approved
0.5804	Remote Similarity	NPD7332	Phase 2
0.5804	Remote Similarity	NPD7514	Phase 3
0.5804	Remote Similarity	NPD6930	Phase 2
0.5804	Remote Similarity	NPD6931	Approved
0.5797	Remote Similarity	NPD8451	Approved
0.5789	Remote Similarity	NPD3670	Clinical (unspecified phase)
0.5789	Remote Similarity	NPD3669	Approved
0.5781	Remote Similarity	NPD7320	Approved
0.578	Remote Similarity	NPD8264	Approved
0.5769	Remote Similarity	NPD6869	Approved
0.5769	Remote Similarity	NPD6847	Approved
0.5769	Remote Similarity	NPD6617	Approved
0.5766	Remote Similarity	NPD7604	Phase 2
0.576	Remote Similarity	NPD5211	Phase 2
0.5755	Remote Similarity	NPD4267	Clinical (unspecified phase)
0.575	Remote Similarity	NPD6399	Phase 3
0.5736	Remote Similarity	NPD6014	Approved
0.5736	Remote Similarity	NPD6013	Approved
0.5736	Remote Similarity	NPD6012	Approved
0.5735	Remote Similarity	NPD5983	Phase 2
0.5733	Remote Similarity	NPD6674	Discontinued
0.5727	Remote Similarity	NPD6933	Approved
0.5726	Remote Similarity	NPD5286	Approved
0.5726	Remote Similarity	NPD5285	Approved
0.5726	Remote Similarity	NPD4696	Approved
0.5714	Remote Similarity	NPD8522	Clinical (unspecified phase)
0.5714	Remote Similarity	NPD6929	Approved
0.5703	Remote Similarity	NPD5701	Approved
0.5701	Remote Similarity	NPD7532	Clinical (unspecified phase)
0.5691	Remote Similarity	NPD4755	Approved
0.569	Remote Similarity	NPD7520	Clinical (unspecified phase)
0.5683	Remote Similarity	NPD6336	Discontinued
0.5676	Remote Similarity	NPD6932	Approved
0.5669	Remote Similarity	NPD5141	Approved
0.5667	Remote Similarity	NPD7637	Suspended
0.5667	Remote Similarity	NPD6079	Approved
0.5667	Remote Similarity	NPD7087	Discontinued
0.5663	Remote Similarity	NPD7799	Discontinued
0.5662	Remote Similarity	NPD7741	Discontinued
0.5659	Remote Similarity	NPD6011	Approved
0.5656	Remote Similarity	NPD7991	Discontinued
0.5652	Remote Similarity	NPD7830	Approved
0.5652	Remote Similarity	NPD7829	Approved
0.5641	Remote Similarity	NPD3618	Phase 1
0.5635	Remote Similarity	NPD5226	Approved
0.5635	Remote Similarity	NPD5224	Approved
0.5635	Remote Similarity	NPD5225	Approved
0.5635	Remote Similarity	NPD4633	Approved
0.5634	Remote Similarity	NPD5956	Approved
0.563	Remote Similarity	NPD5328	Approved
0.5629	Remote Similarity	NPD8470	Clinical (unspecified phase)
0.5625	Remote Similarity	NPD5357	Phase 1
0.5625	Remote Similarity	NPD6008	Approved
0.5625	Remote Similarity	NPD6640	Phase 3
0.5625	Remote Similarity	NPD7145	Approved
0.562	Remote Similarity	NPD4202	Approved
0.562	Remote Similarity	NPD8444	Approved
0.5614	Remote Similarity	NPD6902	Approved
0.5612	Remote Similarity	NPD8299	Approved
0.5612	Remote Similarity	NPD8342	Approved
0.5612	Remote Similarity	NPD8341	Approved
0.5612	Remote Similarity	NPD8340	Approved
0.5606	Remote Similarity	NPD6053	Discontinued
0.5603	Remote Similarity	NPD4786	Approved
0.56	Remote Similarity	NPD4700	Approved

Structure

NPC476305 OpenBabel07101718312D 77 86 0 0 1 0 0 0 0 0999 V2000 2.7650 -6.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2260 -4.0043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2188 -4.1237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3838 -0.9386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5074 -3.8848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2705 -2.4386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0504 -0.7523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7601 -3.0187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7601 -0.8584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6310 -1.9386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0074 -1.5785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1365 -2.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1365 -0.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7453 -2.8112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8647 -1.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0256 -2.6044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0501 -2.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8893 -7.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4252 -3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9611 -3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5074 -3.8848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9749 -0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6310 -5.6587 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.0233 -7.6587 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4252 -4.1587 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9611 -4.1587 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3838 -2.6587 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7601 -1.5785 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1450 -1.6115 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7521 -1.8673 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6310 -2.6587 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4970 -6.1587 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.0233 -8.6587 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.2912 -4.6587 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8271 -4.6587 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.1573 -9.1587 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.2912 -5.6587 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.2912 -8.6587 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3630 -4.6587 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9611 -6.1587 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3630 -5.6587 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8271 -5.6587 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4252 -6.1587 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.2912 -7.6587 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4970 -4.1587 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0951 -5.6587 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.5592 -5.6587 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8258 -3.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3838 -1.9386 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0074 -3.0187 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1365 -1.9386 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5129 -1.5785 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0646 -1.2185 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5129 -0.8584 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7553 -7.6587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2912 -2.6587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8271 -2.6587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5074 -3.8848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3756 -2.6491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4970 -7.1587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8893 -9.1587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1573 -4.1587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6932 -4.1587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1573 -10.1587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1573 -6.1587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4252 -9.1587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2291 -4.1587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9611 -7.1587 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 3.6310 -4.6587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1573 -7.1587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0951 -4.6587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5592 -4.6587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4970 -3.1587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2291 -6.1587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6932 -6.1587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4252 -7.1587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 48 1 0 0 0 0 3 48 1 0 0 0 0 6 51 1 0 0 0 0 7 52 1 0 0 0 0 8 12 1 0 0 0 0 8 27 1 0 0 0 0 9 13 2 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 11 49 1 0 0 0 0 12 51 1 0 0 0 0 14 15 1 0 0 0 0 14 48 1 0 0 0 0 16 29 1 0 0 0 0 16 48 1 0 0 0 0 17 30 1 0 0 0 0 17 52 1 0 0 0 0 18 55 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 21 50 1 0 0 0 0 21 58 1 0 0 0 0 22 53 1 0 0 0 0 22 69 1 0 0 0 0 23 1 1 1 0 0 0 23 32 1 0 0 0 0 23 70 1 0 0 0 0 24 18 1 6 0 0 0 24 33 1 0 0 0 0 24 71 1 0 0 0 0 25 19 1 6 0 0 0 25 34 1 0 0 0 0 25 73 1 0 0 0 0 26 20 1 6 0 0 0 26 35 1 0 0 0 0 26 72 1 0 0 0 0 27 49 1 6 0 0 0 27 50 1 0 0 0 0 28 49 1 6 0 0 0 28 51 1 0 0 0 0 29 53 1 6 0 0 0 29 54 1 0 0 0 0 30 53 1 6 0 0 0 30 59 1 0 0 0 0 31 50 1 6 0 0 0 31 74 1 0 0 0 0 32 41 1 0 0 0 0 32 60 1 1 0 0 0 33 36 1 0 0 0 0 33 61 1 1 0 0 0 34 37 1 0 0 0 0 34 62 1 1 0 0 0 35 42 1 0 0 0 0 35 63 1 1 0 0 0 36 38 1 0 0 0 0 36 64 1 6 0 0 0 37 43 1 0 0 0 0 37 65 1 6 0 0 0 38 44 1 0 0 0 0 38 66 1 1 0 0 0 39 41 1 0 0 0 0 39 45 1 0 0 0 0 39 67 1 6 0 0 0 40 42 1 0 0 0 0 40 46 1 0 0 0 0 40 68 1 1 0 0 0 41 75 1 1 0 0 0 42 76 1 6 0 0 0 43 47 1 0 0 0 0 43 77 1 1 0 0 0 44 71 1 0 0 0 0 44 77 1 6 0 0 0 45 70 1 0 0 0 0 45 74 1 1 0 0 0 46 72 1 0 0 0 0 46 75 1 6 0 0 0 47 73 1 0 0 0 0 47 76 1 6 0 0 0 49 4 1 6 0 0 0 50 5 1 6 0 0 0 51 52 1 1 0 0 0 52 54 1 6 0 0 0 53 15 1 1 0 0 0 54 13 1 1 0 0 0 54 69 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	45270860
ChEMBL	CHEMBL563297
ZINC

Physicochemical Properties

Molecular Weight:	1104.57
ALogP:	-5.85
MLogP:	4.87
XLogP:	0.451
# Rotatable Bonds:	33
Polar Surface Area:	366.29
# H-Bond Aceptor:	23
# H-Bond Donor:	14
# Rings:	10
# Heavy Atoms:	77

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