NPASS Natural Product

Natural Product: NPC476269

Natural Product ID:	NPC476269
Common Name:	Delaminomycin A
IUPAC Name:
Synonyms:
Molecular Formula:	C29H43NO6
Standard InCHIKey:	UEEPXKQHXIKFJU-FIFLTTCUSA-N
Standard InCHI:	InChI=1S/C29H43NO6/c1-6-22(32)17(3)9-7-8-10-21(31)15-20-12-11-19-14-16(2)13-18(4)24(19)29(20,5)26(34)23-25(33)28(36)30-27(23)35/h7-12,16-22,24,28,31-33,36H,6,13-15H2,1-5H3,(H,30,35)/b9-7+,10-8+
Canonical SMILES:	CCC(C(/C=C/C=C/C(CC1C=CC2C(C1(C)C(=O)C1=C(O)C(N=C1O)O)C(C)CC(C2)C)O)C)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
NPO33025	streptomyces lucensis ma7349	Species	Streptomycetaceae	Bacteria				PMID[19115838]

Biological Activity

Activity Type	# Activity
MIC	1

Activity Type	# Activity
Organism	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT6465	Organism	Streptomyces albulus	Streptomyces albulus	MIC	=	25	ug/ml	24613456

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 NPC476269 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	68
0.1-0.2	401
0.2-0.3	1533
0.3-0.4	7121
0.4-0.5	12404
0.5-0.6	6856
0.6-0.7	2403
0.7-0.8	98
0.8-0.85	3
0.85-0.9	0
0.9-0.95	0
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
0.9806	High Similarity	NPC476290
0.9626	High Similarity	NPC476190
0.8364	Intermediate Similarity	NPC307903
0.8364	Intermediate Similarity	NPC140251
0.8	Intermediate Similarity	NPC474563
0.7909	Intermediate Similarity	NPC469598
0.7788	Intermediate Similarity	NPC475800
0.7757	Intermediate Similarity	NPC473162
0.7652	Intermediate Similarity	NPC474725
0.7455	Intermediate Similarity	NPC472734
0.7455	Intermediate Similarity	NPC472733
0.7431	Intermediate Similarity	NPC473172
0.7429	Intermediate Similarity	NPC194417
0.7387	Intermediate Similarity	NPC474938
0.7387	Intermediate Similarity	NPC472732
0.7387	Intermediate Similarity	NPC472731
0.7387	Intermediate Similarity	NPC474785
0.7368	Intermediate Similarity	NPC475050
0.7339	Intermediate Similarity	NPC474736
0.7333	Intermediate Similarity	NPC476814
0.7333	Intermediate Similarity	NPC476813
0.7321	Intermediate Similarity	NPC472730
0.7321	Intermediate Similarity	NPC471717
0.7321	Intermediate Similarity	NPC177680
0.7321	Intermediate Similarity	NPC153776
0.7321	Intermediate Similarity	NPC472729
0.7297	Intermediate Similarity	NPC473164
0.729	Intermediate Similarity	NPC34754
0.7288	Intermediate Similarity	NPC328052
0.7273	Intermediate Similarity	NPC472977
0.7273	Intermediate Similarity	NPC472976
0.7273	Intermediate Similarity	NPC474690
0.7257	Intermediate Similarity	NPC472728
0.7257	Intermediate Similarity	NPC472727
0.7248	Intermediate Similarity	NPC19114
0.7232	Intermediate Similarity	NPC473161
0.7232	Intermediate Similarity	NPC161147
0.7232	Intermediate Similarity	NPC208094
0.7232	Intermediate Similarity	NPC239895
0.7222	Intermediate Similarity	NPC472676
0.7222	Intermediate Similarity	NPC472688
0.7207	Intermediate Similarity	NPC472932
0.7193	Intermediate Similarity	NPC77703
0.7182	Intermediate Similarity	NPC472930
0.7179	Intermediate Similarity	NPC473284
0.717	Intermediate Similarity	NPC179006
0.717	Intermediate Similarity	NPC474853
0.7154	Intermediate Similarity	NPC116057
0.7143	Intermediate Similarity	NPC471463
0.7143	Intermediate Similarity	NPC249954
0.713	Intermediate Similarity	NPC474854
0.713	Intermediate Similarity	NPC473424
0.7117	Intermediate Similarity	NPC474882
0.7117	Intermediate Similarity	NPC299100
0.7117	Intermediate Similarity	NPC477241
0.7117	Intermediate Similarity	NPC196227
0.7109	Intermediate Similarity	NPC204556
0.7103	Intermediate Similarity	NPC470955
0.7094	Intermediate Similarity	NPC478052
0.7091	Intermediate Similarity	NPC116726
0.7083	Intermediate Similarity	NPC324683
0.708	Intermediate Similarity	NPC53844
0.708	Intermediate Similarity	NPC27105
0.7069	Intermediate Similarity	NPC111323
0.7064	Intermediate Similarity	NPC123912
0.7054	Intermediate Similarity	NPC259286
0.7054	Intermediate Similarity	NPC469995
0.7054	Intermediate Similarity	NPC280725
0.7054	Intermediate Similarity	NPC473170
0.7054	Intermediate Similarity	NPC295347
0.7054	Intermediate Similarity	NPC173875
0.7054	Intermediate Similarity	NPC471586
0.7054	Intermediate Similarity	NPC174948
0.7054	Intermediate Similarity	NPC180950
0.7054	Intermediate Similarity	NPC209355
0.7054	Intermediate Similarity	NPC318282
0.7043	Intermediate Similarity	NPC472924
0.7043	Intermediate Similarity	NPC282524
0.7037	Intermediate Similarity	NPC220930
0.7037	Intermediate Similarity	NPC287079
0.7037	Intermediate Similarity	NPC472324
0.7037	Intermediate Similarity	NPC208725
0.7037	Intermediate Similarity	NPC272039
0.7034	Intermediate Similarity	NPC329048
0.7034	Intermediate Similarity	NPC330011
0.7027	Intermediate Similarity	NPC472942
0.7027	Intermediate Similarity	NPC69454
0.7027	Intermediate Similarity	NPC109305
0.7025	Intermediate Similarity	NPC7797
0.7018	Intermediate Similarity	NPC203388
0.7018	Intermediate Similarity	NPC471330
0.7018	Intermediate Similarity	NPC471331
0.7018	Intermediate Similarity	NPC472687
0.7018	Intermediate Similarity	NPC166745
0.7018	Intermediate Similarity	NPC99657
0.7018	Intermediate Similarity	NPC235464
0.7018	Intermediate Similarity	NPC197386
0.7009	Intermediate Similarity	NPC476426
0.7	Intermediate Similarity	NPC48010
0.7	Intermediate Similarity	NPC230332
0.7	Intermediate Similarity	NPC69622
0.7	Intermediate Similarity	NPC46764
0.7	Intermediate Similarity	NPC472325
0.6991	Remote Similarity	NPC328371
0.6991	Remote Similarity	NPC117133
0.6991	Remote Similarity	NPC135576
0.6991	Remote Similarity	NPC301534
0.6991	Remote Similarity	NPC250757
0.6991	Remote Similarity	NPC93271
0.6983	Remote Similarity	NPC473163
0.6983	Remote Similarity	NPC87351
0.6983	Remote Similarity	NPC477915
0.6975	Remote Similarity	NPC476276
0.6975	Remote Similarity	NPC220155
0.6964	Remote Similarity	NPC8993
0.6957	Remote Similarity	NPC266955
0.6957	Remote Similarity	NPC54705
0.6953	Remote Similarity	NPC469494
0.6952	Remote Similarity	NPC472684
0.6952	Remote Similarity	NPC470298
0.6952	Remote Similarity	NPC121984
0.6952	Remote Similarity	NPC44963
0.6949	Remote Similarity	NPC85529
0.6949	Remote Similarity	NPC32006
0.6949	Remote Similarity	NPC149047
0.6949	Remote Similarity	NPC471333
0.6949	Remote Similarity	NPC471332
0.6944	Remote Similarity	NPC473168
0.6937	Remote Similarity	NPC475806
0.6937	Remote Similarity	NPC473998
0.6937	Remote Similarity	NPC472978
0.6937	Remote Similarity	NPC63748
0.693	Remote Similarity	NPC4834
0.6923	Remote Similarity	NPC311612
0.6923	Remote Similarity	NPC308038
0.6917	Remote Similarity	NPC475065
0.6917	Remote Similarity	NPC137911
0.6917	Remote Similarity	NPC228477
0.6917	Remote Similarity	NPC218602
0.6917	Remote Similarity	NPC214644
0.6916	Remote Similarity	NPC476412
0.6909	Remote Similarity	NPC472983
0.6909	Remote Similarity	NPC472970
0.6909	Remote Similarity	NPC309603
0.6909	Remote Similarity	NPC472971
0.6909	Remote Similarity	NPC36668
0.6909	Remote Similarity	NPC118011
0.6909	Remote Similarity	NPC473999
0.6909	Remote Similarity	NPC472973
0.6903	Remote Similarity	NPC88310
0.6897	Remote Similarity	NPC476223
0.6897	Remote Similarity	NPC224720
0.6897	Remote Similarity	NPC476240
0.6897	Remote Similarity	NPC115899
0.6894	Remote Similarity	NPC472413
0.6891	Remote Similarity	NPC220229
0.6891	Remote Similarity	NPC473169
0.6891	Remote Similarity	NPC472925
0.6891	Remote Similarity	NPC475060
0.6887	Remote Similarity	NPC212083
0.6881	Remote Similarity	NPC136548
0.6881	Remote Similarity	NPC58063
0.6881	Remote Similarity	NPC141292
0.688	Remote Similarity	NPC9714
0.6875	Remote Similarity	NPC115021
0.6875	Remote Similarity	NPC477520
0.6875	Remote Similarity	NPC474807
0.687	Remote Similarity	NPC147954
0.687	Remote Similarity	NPC103051
0.6864	Remote Similarity	NPC472616
0.6864	Remote Similarity	NPC204833
0.6864	Remote Similarity	NPC209502
0.686	Remote Similarity	NPC122926
0.686	Remote Similarity	NPC37116
0.686	Remote Similarity	NPC113012
0.686	Remote Similarity	NPC29133
0.6857	Remote Similarity	NPC104120
0.6857	Remote Similarity	NPC148685
0.6857	Remote Similarity	NPC2482
0.6857	Remote Similarity	NPC157895
0.6857	Remote Similarity	NPC306095
0.6852	Remote Similarity	NPC469948
0.6852	Remote Similarity	NPC474083
0.6852	Remote Similarity	NPC15807
0.6852	Remote Similarity	NPC471224
0.6852	Remote Similarity	NPC79573
0.685	Remote Similarity	NPC469515
0.6847	Remote Similarity	NPC473099
0.6847	Remote Similarity	NPC129913
0.6847	Remote Similarity	NPC134321
0.6842	Remote Similarity	NPC471153
0.6842	Remote Similarity	NPC472675
0.6842	Remote Similarity	NPC21681
0.6838	Remote Similarity	NPC204450
0.6838	Remote Similarity	NPC247060
0.6838	Remote Similarity	NPC50815
0.6838	Remote Similarity	NPC195290
0.6833	Remote Similarity	NPC217201
0.6833	Remote Similarity	NPC473482
0.6833	Remote Similarity	NPC475418

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC476269 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	318
0.2-0.3	2062
0.3-0.4	3951
0.4-0.5	2106
0.5-0.6	502
0.6-0.7	136
0.7-0.8	1
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
0.7619	Intermediate Similarity	NPD6914	Discontinued
0.6957	Remote Similarity	NPD6404	Discontinued
0.6786	Remote Similarity	NPD6079	Approved
0.6757	Remote Similarity	NPD5328	Approved
0.6726	Remote Similarity	NPD5779	Approved
0.6726	Remote Similarity	NPD5778	Approved
0.6667	Remote Similarity	NPD7116	Clinical (unspecified phase)
0.6642	Remote Similarity	NPD7260	Phase 2
0.6637	Remote Similarity	NPD6411	Approved
0.6636	Remote Similarity	NPD5279	Phase 3
0.6606	Remote Similarity	NPD4786	Approved
0.6606	Remote Similarity	NPD3665	Phase 1
0.6606	Remote Similarity	NPD3666	Approved
0.6606	Remote Similarity	NPD3133	Approved
0.6585	Remote Similarity	NPD6420	Discontinued
0.6574	Remote Similarity	NPD3667	Approved
0.6555	Remote Similarity	NPD5211	Phase 2
0.6552	Remote Similarity	NPD5222	Approved
0.6552	Remote Similarity	NPD5221	Approved
0.6552	Remote Similarity	NPD5220	Clinical (unspecified phase)
0.6538	Remote Similarity	NPD7623	Phase 3
0.6538	Remote Similarity	NPD7624	Clinical (unspecified phase)
0.6535	Remote Similarity	NPD7115	Discovery
0.6496	Remote Similarity	NPD5173	Approved
0.6486	Remote Similarity	NPD3618	Phase 1
0.6486	Remote Similarity	NPD4519	Discontinued
0.6486	Remote Similarity	NPD4623	Approved
0.6462	Remote Similarity	NPD7739	Clinical (unspecified phase)
0.646	Remote Similarity	NPD6101	Approved
0.646	Remote Similarity	NPD5764	Clinical (unspecified phase)
0.6452	Remote Similarity	NPD4634	Approved
0.6446	Remote Similarity	NPD5141	Approved
0.641	Remote Similarity	NPD4697	Phase 3
0.6406	Remote Similarity	NPD7500	Approved
0.6389	Remote Similarity	NPD4695	Discontinued
0.6387	Remote Similarity	NPD5286	Approved
0.6387	Remote Similarity	NPD4696	Approved
0.6387	Remote Similarity	NPD5285	Approved
0.6356	Remote Similarity	NPD4755	Approved
0.6348	Remote Similarity	NPD7515	Phase 2
0.6336	Remote Similarity	NPD6909	Approved
0.6336	Remote Similarity	NPD6908	Approved
0.6333	Remote Similarity	NPD5223	Approved
0.6316	Remote Similarity	NPD4753	Phase 2
0.6316	Remote Similarity	NPD7285	Clinical (unspecified phase)
0.6303	Remote Similarity	NPD4225	Approved
0.6281	Remote Similarity	NPD5225	Approved
0.6281	Remote Similarity	NPD5226	Approved
0.6281	Remote Similarity	NPD4633	Approved
0.6281	Remote Similarity	NPD5224	Approved
0.6279	Remote Similarity	NPD7505	Discontinued
0.6271	Remote Similarity	NPD7839	Suspended
0.6261	Remote Similarity	NPD5785	Approved
0.6261	Remote Similarity	NPD4096	Approved
0.626	Remote Similarity	NPD6640	Phase 3
0.625	Remote Similarity	NPD4700	Approved
0.625	Remote Similarity	NPD5363	Approved
0.625	Remote Similarity	NPD1696	Phase 3
0.6241	Remote Similarity	NPD6334	Approved
0.6241	Remote Similarity	NPD6333	Approved
0.6239	Remote Similarity	NPD8259	Clinical (unspecified phase)
0.623	Remote Similarity	NPD5174	Approved
0.623	Remote Similarity	NPD5175	Approved
0.6222	Remote Similarity	NPD7747	Phase 1
0.6222	Remote Similarity	NPD7746	Phase 1
0.6222	Remote Similarity	NPD8074	Phase 3
0.6207	Remote Similarity	NPD7637	Suspended
0.6207	Remote Similarity	NPD5281	Approved
0.6207	Remote Similarity	NPD7983	Approved
0.6207	Remote Similarity	NPD5284	Approved
0.6195	Remote Similarity	NPD5786	Approved
0.6195	Remote Similarity	NPD3574	Clinical (unspecified phase)
0.6195	Remote Similarity	NPD4694	Approved
0.6195	Remote Similarity	NPD5280	Approved
0.6186	Remote Similarity	NPD4629	Approved
0.6186	Remote Similarity	NPD5210	Approved
0.6161	Remote Similarity	NPD3668	Phase 3
0.616	Remote Similarity	NPD6881	Approved
0.616	Remote Similarity	NPD6899	Approved
0.6154	Remote Similarity	NPD6399	Phase 3
0.6154	Remote Similarity	NPD4202	Approved
0.6129	Remote Similarity	NPD7128	Approved
0.6129	Remote Similarity	NPD5739	Approved
0.6129	Remote Similarity	NPD6402	Approved
0.6129	Remote Similarity	NPD7333	Discontinued
0.6129	Remote Similarity	NPD6675	Approved
0.6126	Remote Similarity	NPD4270	Approved
0.6126	Remote Similarity	NPD4269	Approved
0.6126	Remote Similarity	NPD4223	Phase 3
0.6126	Remote Similarity	NPD4221	Approved
0.6115	Remote Similarity	NPD6845	Suspended
0.6106	Remote Similarity	NPD5329	Approved
0.6102	Remote Similarity	NPD5769	Clinical (unspecified phase)
0.6102	Remote Similarity	NPD7748	Approved
0.6098	Remote Similarity	NPD4754	Approved
0.6094	Remote Similarity	NPD8297	Approved
0.6083	Remote Similarity	NPD6084	Phase 2
0.6083	Remote Similarity	NPD6083	Phase 2
0.608	Remote Similarity	NPD5697	Approved
0.608	Remote Similarity	NPD6412	Phase 2
0.6075	Remote Similarity	NPD8264	Approved
0.6063	Remote Similarity	NPD6421	Discontinued
0.6063	Remote Similarity	NPD6883	Approved
0.6063	Remote Similarity	NPD7290	Approved
0.6063	Remote Similarity	NPD7102	Approved
0.6055	Remote Similarity	NPD3617	Approved
0.6055	Remote Similarity	NPD5784	Clinical (unspecified phase)
0.6053	Remote Similarity	NPD7146	Approved
0.6053	Remote Similarity	NPD5690	Phase 2
0.6053	Remote Similarity	NPD6409	Approved
0.6053	Remote Similarity	NPD5330	Approved
0.6053	Remote Similarity	NPD7334	Approved
0.6053	Remote Similarity	NPD6684	Approved
0.6053	Remote Similarity	NPD7521	Approved
0.605	Remote Similarity	NPD1698	Clinical (unspecified phase)
0.6047	Remote Similarity	NPD4632	Approved
0.6032	Remote Similarity	NPD4729	Approved
0.6032	Remote Similarity	NPD6686	Approved
0.6032	Remote Similarity	NPD6011	Approved
0.6032	Remote Similarity	NPD4730	Approved
0.6032	Remote Similarity	NPD7320	Approved
0.6032	Remote Similarity	NPD5168	Approved
0.6019	Remote Similarity	NPD6933	Approved
0.6018	Remote Similarity	NPD4197	Approved
0.6016	Remote Similarity	NPD6617	Approved
0.6016	Remote Similarity	NPD6650	Approved
0.6016	Remote Similarity	NPD8130	Phase 1
0.6016	Remote Similarity	NPD6869	Approved
0.6016	Remote Similarity	NPD7601	Clinical (unspecified phase)
0.6016	Remote Similarity	NPD6649	Approved
0.6016	Remote Similarity	NPD6847	Approved
0.6015	Remote Similarity	NPD6054	Approved
0.6015	Remote Similarity	NPD6319	Approved
0.6	Remote Similarity	NPD7604	Phase 2
0.6	Remote Similarity	NPD4768	Approved
0.6	Remote Similarity	NPD7614	Phase 1
0.6	Remote Similarity	NPD4767	Approved
0.5984	Remote Similarity	NPD6014	Approved
0.5984	Remote Similarity	NPD7639	Approved
0.5984	Remote Similarity	NPD6372	Approved
0.5984	Remote Similarity	NPD6012	Approved
0.5984	Remote Similarity	NPD7640	Approved
0.5984	Remote Similarity	NPD6413	Approved
0.5984	Remote Similarity	NPD6013	Approved
0.5984	Remote Similarity	NPD6373	Approved
0.5982	Remote Similarity	NPD4800	Clinical (unspecified phase)
0.5982	Remote Similarity	NPD4752	Clinical (unspecified phase)
0.5969	Remote Similarity	NPD6882	Approved
0.5966	Remote Similarity	NPD5282	Discontinued
0.5956	Remote Similarity	NPD8299	Approved
0.5956	Remote Similarity	NPD8342	Approved
0.5956	Remote Similarity	NPD8340	Approved
0.5956	Remote Similarity	NPD8341	Approved
0.5952	Remote Similarity	NPD5701	Approved
0.595	Remote Similarity	NPD7902	Approved
0.5948	Remote Similarity	NPD6672	Approved
0.5948	Remote Similarity	NPD5737	Approved
0.5948	Remote Similarity	NPD7513	Clinical (unspecified phase)
0.5948	Remote Similarity	NPD4518	Approved
0.5948	Remote Similarity	NPD6903	Approved
0.5946	Remote Similarity	NPD4252	Approved
0.5938	Remote Similarity	NPD5249	Phase 3
0.5938	Remote Similarity	NPD5247	Approved
0.5938	Remote Similarity	NPD5250	Approved
0.5938	Remote Similarity	NPD5251	Approved
0.5938	Remote Similarity	NPD5169	Approved
0.5938	Remote Similarity	NPD5248	Approved
0.5938	Remote Similarity	NPD5134	Clinical (unspecified phase)
0.5938	Remote Similarity	NPD5135	Approved
0.5929	Remote Similarity	NPD7084	Phase 3
0.5929	Remote Similarity	NPD4788	Approved
0.5926	Remote Similarity	NPD6370	Approved
0.5917	Remote Similarity	NPD5695	Phase 3
0.5913	Remote Similarity	NPD4138	Approved
0.5913	Remote Similarity	NPD4688	Approved
0.5913	Remote Similarity	NPD4693	Phase 3
0.5913	Remote Similarity	NPD4689	Approved
0.5913	Remote Similarity	NPD5205	Approved
0.5913	Remote Similarity	NPD4690	Approved
0.5909	Remote Similarity	NPD7322	Clinical (unspecified phase)
0.5906	Remote Similarity	NPD5128	Approved
0.5902	Remote Similarity	NPD7638	Approved
0.5896	Remote Similarity	NPD6059	Approved
0.5896	Remote Similarity	NPD7299	Clinical (unspecified phase)
0.5891	Remote Similarity	NPD5217	Approved
0.5891	Remote Similarity	NPD5216	Approved
0.5891	Remote Similarity	NPD5215	Approved
0.5891	Remote Similarity	NPD5127	Approved
0.5891	Remote Similarity	NPD6401	Clinical (unspecified phase)
0.5891	Remote Similarity	NPD1719	Phase 1
0.5882	Remote Similarity	NPD7829	Approved
0.5882	Remote Similarity	NPD7830	Approved
0.5882	Remote Similarity	NPD5781	Clinical (unspecified phase)
0.5865	Remote Similarity	NPD7641	Discontinued
0.5862	Remote Similarity	NPD7524	Approved
0.5856	Remote Similarity	NPD6929	Approved
0.5852	Remote Similarity	NPD6016	Approved
0.5852	Remote Similarity	NPD6015	Approved
0.5852	Remote Similarity	NPD6921	Approved
0.5846	Remote Similarity	NPD6053	Discontinued

Structure

NPC476269 OpenBabel07101719512D 36 38 0 0 1 0 0 0 0 0999 V2000 5.5663 8.4602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4101 -0.7962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8787 8.4602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0348 -0.7962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1620 0.1865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5663 7.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0348 6.0243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1910 5.5371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0348 6.9987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1910 4.5628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7225 2.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8787 2.6141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7225 -0.7962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5663 0.6654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3472 3.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5663 -0.3090 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.8787 7.4859 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.8787 -0.3090 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.7225 1.1525 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0348 2.1269 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3472 4.0756 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.7225 6.9987 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4047 0.7157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8787 0.6654 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5571 -0.2466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0937 1.4047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4423 0.8682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6890 -0.6890 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0348 1.1525 0.0000 C 0 0 3 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 0.5034 4.5628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7225 6.0243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4253 -0.6890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8415 2.3459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.7363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5366 -1.6513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 5 29 1 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 9 17 1 0 0 0 0 10 21 1 0 0 0 0 11 12 2 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 16 1 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 17 22 1 0 0 0 0 18 24 1 0 0 0 0 19 24 1 0 0 0 0 20 29 1 0 0 0 0 21 31 1 0 0 0 0 22 32 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 23 27 1 0 0 0 0 24 29 1 0 0 0 0 25 28 1 0 0 0 0 25 33 1 0 0 0 0 26 29 1 0 0 0 0 26 34 2 0 0 0 0 27 30 2 0 0 0 0 27 35 1 0 0 0 0 28 30 1 0 0 0 0 28 36 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL560031
ZINC

Physicochemical Properties

Molecular Weight:	501.31
ALogP:	-0.7927
MLogP:	3.88
XLogP:	5.845
# Rotatable Bonds:	19
Polar Surface Area:	130.58
# H-Bond Aceptor:	7
# H-Bond Donor:	5
# Rings:	3
# Heavy Atoms:	36

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