NPASS Natural Product

Natural Product: NPC263058

Natural Product ID:	NPC263058
Common Name:	Neamine
IUPAC Name:	(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxyoxane-3,4-diol
Synonyms:	Neamine
Molecular Formula:	C12H26N4O6
Standard InCHIKey:	SYJXFKPQNSDJLI-HKEUSBCWSA-N
Standard InCHI:	InChI=1S/C12H26N4O6/c13-2-5-8(18)9(19)6(16)12(21-5)22-11-4(15)1-3(14)7(17)10(11)20/h3-12,17-20H,1-2,13-16H2/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12-/m1/s1
Canonical SMILES:	NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@H]([C@@H]([C@H]2O)O)N)[C@@H]([C@H]([C@@H]1O)O)N
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO22678	Streptomyces albogriseus	Species	Streptomycetaceae	Bacteria	StreptomeDB*
NPO24176	Streptomyces fradiae	Species	Streptomycetaceae	Bacteria	StreptomeDB*
NPO24176.21	Streptomyces fradiae ncimb 8233	Subspecies	Streptomycetaceae	Bacteria	StreptomeDB*

Biological Activity

Activity Type	# Activity
EC50	2
IC50	14
Kd	15
Ki	1
LD50	1
MIC	63
Others	13

Activity Type	# Activity
Individual Protein	7
Organism	65
Others	29
Uncleic Acid	8

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT317	Uncleic Acid	Nucleic Acid		MIC	>	100000	nM	9457241
NPT2	Others	Unspecified		Ratio	=	24000000	M-1 s-1	9934457
NPT2	Others	Unspecified		Ratio	=	1300000	M-1 s-1	9934457
NPT4978	Individual Protein	Phosphatidylcholine-retinol O-acyltransferase	Homo sapiens	IC50	=	38600	nM	12617917
NPT4978	Individual Protein	Phosphatidylcholine-retinol O-acyltransferase	Homo sapiens	IC50	=	102000	nM	12617917
NPT4978	Individual Protein	Phosphatidylcholine-retinol O-acyltransferase	Homo sapiens	IC50	=	197000	nM	12617917
NPT4978	Individual Protein	Phosphatidylcholine-retinol O-acyltransferase	Homo sapiens	IC50	=	198000	nM	12617917
NPT5553	Individual Protein	Human immunodeficiency virus type 1 Tat protein	Human immunodeficiency virus type 1 group M subtype B (isolate PCV12)(HIV-1)	IC50	=	28000	nM	11229778
NPT4977	Individual Protein	Human immunodeficiency virus type 1 REV	Human immunodeficiency virus 1	IC50	=	21000	nM	11229778
NPT4383	Uncleic Acid	Ribosomal RNA A-site		Kd	=	7800	nM	11206440
NPT2	Others	Unspecified		IC50	=	10000	nM	16153833
NPT2	Others	Unspecified		IC50	=	40000	nM	16153833
NPT4383	Uncleic Acid	Ribosomal RNA A-site		Kd	=	5000	nM	16168642
NPT317	Uncleic Acid	Nucleic Acid		IC50	>	50000	nM	16168642
NPT4383	Uncleic Acid	Ribosomal RNA A-site		Kd	=	7390	nM	16942021
NPT150	Individual Protein	Anthrax lethal factor	Bacillus anthracis	Ki	=	42900	nM	16870442
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	512	ug/ml	17088479
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	96	ug/ml	17088479
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	1536	ug/ml	17088479
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	<	6.25	ug/ml	17317190
NPT938	Organism	Cavia porcellus	Cavia porcellus	Activity	=	0	%	17416529
NPT938	Organism	Cavia porcellus	Cavia porcellus	Activity	=	100	%	17416529
NPT32	Organism	Mus musculus	Mus musculus	LD50	=	161	mg/kg	18790644
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	96	ug/ml	18790644
NPT2	Others	Unspecified		Kd	=	11000	nM	18829307
NPT2	Others	Unspecified		Kd	=	26000	nM	18829307
NPT2	Others	Unspecified		Ratio	=	2.36		18829307
NPT317	Uncleic Acid	Nucleic Acid		Kd	=	19000	nM	19327991
NPT317	Uncleic Acid	Nucleic Acid		Kd	=	24000	nM	19327991
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	50000	nM	19327991
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	50000	nM	19327991
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	>	100000	nM	19327991
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	32	ug/ml	20000576
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	16	ug/ml	20000576
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	>	128	ug/ml	20000576
NPT2898	Organism	Acinetobacter lwoffii	Acinetobacter lwoffii	MIC	=	2	ug/ml	20000576
NPT2898	Organism	Acinetobacter lwoffii	Acinetobacter lwoffii	MIC	>	128	ug/ml	20000576
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	>	128	ug/ml	20000576
NPT173	Organism	Klebsiella pneumoniae	Klebsiella pneumoniae	MIC	=	32	ug/ml	20000576
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	32	ug/ml	20000576
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	>	128	ug/ml	20000576
NPT1548	Organism	Pseudomonas aeruginosa PAO1	Pseudomonas aeruginosa PAO1	MIC	>	128	ug/ml	20000576
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	128	ug/ml	20000576
NPT173	Organism	Klebsiella pneumoniae	Klebsiella pneumoniae	MIC	=	2	ug/ml	20133139
NPT173	Organism	Klebsiella pneumoniae	Klebsiella pneumoniae	MIC	=	16	ug/ml	20133139
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	125	ug/ml	20133139
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	32	ug/ml	20133139
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	4	ug/ml	20133139
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	64	ug/ml	20133139
NPT317	Uncleic Acid	Nucleic Acid		EC50	=	9500	nM	21041083
NPT2	Others	Unspecified		IC50	=	5000	nM	21041083
NPT2	Others	Unspecified		IC50	=	120000	nM	21041083
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	32	ug/ml	24083676
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	>	128	ug/ml	24083676
NPT173	Organism	Klebsiella pneumoniae	Klebsiella pneumoniae	MIC	=	32	ug/ml	24083676
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	>	128	ug/ml	24083676
NPT2898	Organism	Acinetobacter lwoffii	Acinetobacter lwoffii	MIC	>	128	ug/ml	24083676
NPT2898	Organism	Acinetobacter lwoffii	Acinetobacter lwoffii	MIC	=	2	ug/ml	24083676
NPT2	Others	Unspecified		MIC	>=	128	ug/ml	24083676
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	>	128	ug/ml	24083676
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	16	ug/ml	24083676
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	32	ug/ml	24083676
NPT1466	Organism	Escherichia coli K12	Escherichia coli K-12	MIC	=	150	ug/ml	24457095
NPT1466	Organism	Escherichia coli K12	Escherichia coli K-12	MIC	=	300	ug/ml	24457095
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	14	ug/ml	24457095
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	73	ug/ml	24457095
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	5	ug/ml	24457095
NPT2	Others	Unspecified		IC50	=	5000	nM	24457095
NPT2	Others	Unspecified		EC50	=	9500	nM	24457095
NPT2	Others	Unspecified		Kd	=	10000	nM	28018574
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	50000	nM	28018574
NPT2	Others	Unspecified		Kd	=	5400	nM	25819332
NPT2	Others	Unspecified		Inhibition	=	10	%	26264847
NPT2	Others	Unspecified		IC50	=	298000	nM	26264847
NPT2	Others	Unspecified		IC50	=	751000	nM	26264847
NPT2	Others	Unspecified		Kd	=	160000	nM	26264847
NPT2	Others	Unspecified		Kd	=	24900	nM	26264847
NPT2	Others	Unspecified		Kd	=	187000	nM	26264847
NPT2	Others	Unspecified		Kd	=	394000	nM	26264847
NPT2	Others	Unspecified		Ratio	=	2.5		26264847
NPT2	Others	Unspecified		Kd	=	248000	nM	26264847
NPT2	Others	Unspecified		Ratio	=	1.5		26264847
NPT2	Others	Unspecified		Activity	=	72	%	26264847

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 NPC263058 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	92
0.1-0.2	5977
0.2-0.3	17899
0.3-0.4	5707
0.4-0.5	898
0.5-0.6	243
0.6-0.7	36
0.7-0.8	18
0.8-0.85	7
0.85-0.9	2
0.9-0.95	9
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9868	High Similarity	NPC315969
0.9383	High Similarity	NPC477060
0.9383	High Similarity	NPC314007
0.9383	High Similarity	NPC214376
0.9383	High Similarity	NPC314408
0.9383	High Similarity	NPC43850
0.9383	High Similarity	NPC123746
0.9259	High Similarity	NPC313552
0.9157	High Similarity	NPC195969
0.9157	High Similarity	NPC176381
0.8837	High Similarity	NPC315334
0.8636	High Similarity	NPC330590
0.8261	Intermediate Similarity	NPC315036
0.8261	Intermediate Similarity	NPC56298
0.8261	Intermediate Similarity	NPC471628
0.8171	Intermediate Similarity	NPC318258
0.8026	Intermediate Similarity	NPC322801
0.8026	Intermediate Similarity	NPC129100
0.8026	Intermediate Similarity	NPC291650
0.7812	Intermediate Similarity	NPC221148
0.7529	Intermediate Similarity	NPC70574
0.7525	Intermediate Similarity	NPC121479
0.7525	Intermediate Similarity	NPC57436
0.7412	Intermediate Similarity	NPC98750
0.7412	Intermediate Similarity	NPC316807
0.7356	Intermediate Similarity	NPC271772
0.7356	Intermediate Similarity	NPC36927
0.7326	Intermediate Similarity	NPC100204
0.7326	Intermediate Similarity	NPC83248
0.7312	Intermediate Similarity	NPC328646
0.7308	Intermediate Similarity	NPC241597
0.7273	Intermediate Similarity	NPC165119
0.7253	Intermediate Similarity	NPC470282
0.7143	Intermediate Similarity	NPC306838
0.7073	Intermediate Similarity	NPC223174
0.7073	Intermediate Similarity	NPC327753
0.7073	Intermediate Similarity	NPC327486
0.6818	Remote Similarity	NPC150557
0.6786	Remote Similarity	NPC94319
0.6739	Remote Similarity	NPC192025
0.6739	Remote Similarity	NPC125253
0.6739	Remote Similarity	NPC253975
0.6705	Remote Similarity	NPC314772
0.6705	Remote Similarity	NPC314968
0.6667	Remote Similarity	NPC471420
0.6667	Remote Similarity	NPC83839
0.6477	Remote Similarity	NPC244539
0.6458	Remote Similarity	NPC470284
0.6404	Remote Similarity	NPC313762
0.6263	Remote Similarity	NPC208537
0.6263	Remote Similarity	NPC270005
0.6262	Remote Similarity	NPC317534
0.619	Remote Similarity	NPC315980
0.6139	Remote Similarity	NPC470283
0.6068	Remote Similarity	NPC20035
0.6047	Remote Similarity	NPC471418
0.6042	Remote Similarity	NPC476523
0.6026	Remote Similarity	NPC107914
0.6026	Remote Similarity	NPC58629
0.6026	Remote Similarity	NPC145112
0.6026	Remote Similarity	NPC269166
0.6026	Remote Similarity	NPC242073
0.6026	Remote Similarity	NPC157514
0.6026	Remote Similarity	NPC246558
0.6026	Remote Similarity	NPC165198
0.6026	Remote Similarity	NPC67660
0.6026	Remote Similarity	NPC89145
0.6024	Remote Similarity	NPC150680
0.6024	Remote Similarity	NPC306462
0.6024	Remote Similarity	NPC22774
0.6024	Remote Similarity	NPC69669
0.6024	Remote Similarity	NPC2432
0.6024	Remote Similarity	NPC218150
0.5977	Remote Similarity	NPC268922
0.5976	Remote Similarity	NPC143326
0.5974	Remote Similarity	NPC233726
0.5974	Remote Similarity	NPC124963
0.5974	Remote Similarity	NPC326533
0.5974	Remote Similarity	NPC23134
0.5965	Remote Similarity	NPC313813
0.5949	Remote Similarity	NPC303727
0.5882	Remote Similarity	NPC471780
0.5882	Remote Similarity	NPC223386
0.5882	Remote Similarity	NPC142290
0.5882	Remote Similarity	NPC471892
0.5882	Remote Similarity	NPC198341
0.5882	Remote Similarity	NPC75435
0.5843	Remote Similarity	NPC255535
0.5843	Remote Similarity	NPC476695
0.5843	Remote Similarity	NPC28959
0.5843	Remote Similarity	NPC285014
0.5843	Remote Similarity	NPC137554
0.5843	Remote Similarity	NPC476696
0.5843	Remote Similarity	NPC476694
0.5843	Remote Similarity	NPC299603
0.5833	Remote Similarity	NPC314398
0.5833	Remote Similarity	NPC314413
0.5833	Remote Similarity	NPC68327
0.5833	Remote Similarity	NPC239705
0.5833	Remote Similarity	NPC17455
0.5823	Remote Similarity	NPC130683
0.5823	Remote Similarity	NPC323361
0.5818	Remote Similarity	NPC59589
0.5814	Remote Similarity	NPC286851
0.5814	Remote Similarity	NPC303798
0.5798	Remote Similarity	NPC139857
0.5794	Remote Similarity	NPC42320
0.5794	Remote Similarity	NPC188453
0.578	Remote Similarity	NPC62845
0.578	Remote Similarity	NPC166242
0.578	Remote Similarity	NPC92874
0.578	Remote Similarity	NPC322449
0.578	Remote Similarity	NPC189854
0.5732	Remote Similarity	NPC472025
0.573	Remote Similarity	NPC473710
0.573	Remote Similarity	NPC475694
0.5727	Remote Similarity	NPC10897
0.5727	Remote Similarity	NPC325900
0.5714	Remote Similarity	NPC42503
0.5714	Remote Similarity	NPC299781
0.5714	Remote Similarity	NPC157193
0.5714	Remote Similarity	NPC282143
0.5702	Remote Similarity	NPC75839
0.5663	Remote Similarity	NPC290106
0.5663	Remote Similarity	NPC290179
0.5663	Remote Similarity	NPC317023
0.5663	Remote Similarity	NPC193593
0.5663	Remote Similarity	NPC76726
0.5663	Remote Similarity	NPC34877
0.5663	Remote Similarity	NPC143809
0.5644	Remote Similarity	NPC292345
0.5641	Remote Similarity	NPC323574
0.5632	Remote Similarity	NPC69798
0.5632	Remote Similarity	NPC101746
0.5632	Remote Similarity	NPC473952
0.5632	Remote Similarity	NPC77191
0.5632	Remote Similarity	NPC116377
0.5631	Remote Similarity	NPC61894
0.5631	Remote Similarity	NPC475603
0.561	Remote Similarity	NPC8979
0.561	Remote Similarity	NPC148424
0.5604	Remote Similarity	NPC474468

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC263058 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	68
0.1-0.2	3371
0.2-0.3	4464
0.3-0.4	898
0.4-0.5	209
0.5-0.6	84
0.6-0.7	27
0.7-0.8	15
0.8-0.85	9
0.85-0.9	3
0.9-0.95	13
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9383	High Similarity	NPD3208	Approved
0.9383	High Similarity	NPD3209	Approved
0.9383	High Similarity	NPD3202	Approved
0.9383	High Similarity	NPD2698	Approved
0.9383	High Similarity	NPD3207	Approved
0.9383	High Similarity	NPD3203	Approved
0.9383	High Similarity	NPD3201	Approved
0.9259	High Similarity	NPD3200	Clinical (unspecified phase)
0.9157	High Similarity	NPD5796	Clinical (unspecified phase)
0.9157	High Similarity	NPD5797	Approved
0.9157	High Similarity	NPD5794	Approved
0.9157	High Similarity	NPD5798	Approved
0.9157	High Similarity	NPD5795	Approved
0.8636	High Similarity	NPD5378	Approved
0.8636	High Similarity	NPD5377	Approved
0.8636	High Similarity	NPD5381	Approved
0.8444	Intermediate Similarity	NPD4282	Approved
0.8261	Intermediate Similarity	NPD4835	Approved
0.8261	Intermediate Similarity	NPD4837	Approved
0.8261	Intermediate Similarity	NPD4836	Approved
0.8261	Intermediate Similarity	NPD4838	Approved
0.8026	Intermediate Similarity	NPD9033	Approved
0.8026	Intermediate Similarity	NPD9032	Approved
0.8026	Intermediate Similarity	NPD9030	Approved
0.8026	Intermediate Similarity	NPD9031	Approved
0.7835	Intermediate Similarity	NPD5376	Approved
0.7812	Intermediate Similarity	NPD1450	Approved
0.7812	Intermediate Similarity	NPD1449	Approved
0.7525	Intermediate Similarity	NPD35	Approved
0.7525	Intermediate Similarity	NPD4833	Approved
0.7439	Intermediate Similarity	NPD67	Phase 2
0.7439	Intermediate Similarity	NPD9034	Approved
0.7374	Intermediate Similarity	NPD2700	Approved
0.7308	Intermediate Similarity	NPD3731	Phase 3
0.7282	Intermediate Similarity	NPD2690	Discontinued
0.717	Intermediate Similarity	NPD4832	Approved
0.717	Intermediate Similarity	NPD4830	Approved
0.717	Intermediate Similarity	NPD4831	Approved
0.7073	Intermediate Similarity	NPD9445	Approved
0.701	Intermediate Similarity	NPD6428	Approved
0.6786	Remote Similarity	NPD4828	Approved
0.6786	Remote Similarity	NPD4826	Approved
0.6786	Remote Similarity	NPD4827	Approved
0.6786	Remote Similarity	NPD6436	Phase 3
0.6759	Remote Similarity	NPD3204	Clinical (unspecified phase)
0.6705	Remote Similarity	NPD9435	Approved
0.6705	Remote Similarity	NPD9434	Approved
0.6602	Remote Similarity	NPD8045	Clinical (unspecified phase)
0.66	Remote Similarity	NPD881	Approved
0.6562	Remote Similarity	NPD3716	Discontinued
0.6296	Remote Similarity	NPD6941	Approved
0.6222	Remote Similarity	NPD372	Clinical (unspecified phase)
0.62	Remote Similarity	NPD1446	Phase 3
0.62	Remote Similarity	NPD1447	Phase 3
0.6186	Remote Similarity	NPD4759	Clinical (unspecified phase)
0.6146	Remote Similarity	NPD394	Phase 3
0.6067	Remote Similarity	NPD389	Phase 3
0.6042	Remote Similarity	NPD361	Discontinued
0.6026	Remote Similarity	NPD892	Phase 3
0.6026	Remote Similarity	NPD891	Phase 3
0.6026	Remote Similarity	NPD888	Phase 3
0.6026	Remote Similarity	NPD890	Clinical (unspecified phase)
0.6026	Remote Similarity	NPD893	Approved
0.6024	Remote Similarity	NPD9028	Phase 2
0.6024	Remote Similarity	NPD9029	Phase 3
0.6024	Remote Similarity	NPD9026	Phase 2
0.6024	Remote Similarity	NPD9027	Phase 3
0.5974	Remote Similarity	NPD904	Phase 3
0.5974	Remote Similarity	NPD905	Approved
0.5946	Remote Similarity	NPD8087	Discontinued
0.5905	Remote Similarity	NPD2255	Approved
0.5888	Remote Similarity	NPD7140	Approved
0.5888	Remote Similarity	NPD7139	Approved
0.5888	Remote Similarity	NPD7141	Clinical (unspecified phase)
0.5882	Remote Similarity	NPD1457	Discontinued
0.5823	Remote Similarity	NPD894	Approved
0.5823	Remote Similarity	NPD887	Approved
0.5823	Remote Similarity	NPD895	Approved
0.5823	Remote Similarity	NPD889	Approved
0.5783	Remote Similarity	NPD9239	Approved
0.5783	Remote Similarity	NPD9455	Approved
0.5783	Remote Similarity	NPD9240	Approved
0.5714	Remote Similarity	NPD393	Approved
0.5702	Remote Similarity	NPD591	Approved
0.5702	Remote Similarity	NPD577	Phase 3
0.5696	Remote Similarity	NPD2269	Approved
0.567	Remote Similarity	NPD882	Phase 2
0.567	Remote Similarity	NPD883	Phase 2
0.5644	Remote Similarity	NPD618	Clinical (unspecified phase)
0.563	Remote Similarity	NPD8345	Approved
0.563	Remote Similarity	NPD8347	Approved
0.563	Remote Similarity	NPD8346	Approved

Structure

CID263058 OpenBabel06191716062D 22 23 0 0 1 0 0 0 0 0999 V2000 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 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 0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 13 1 0 0 0 0 3 7 1 0 0 0 0 3 14 1 1 0 0 0 4 11 1 0 0 0 0 4 15 1 1 0 0 0 5 2 1 6 0 0 0 5 8 1 0 0 0 0 5 21 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 1 0 0 0 7 10 1 0 0 0 0 7 17 1 6 0 0 0 8 9 1 0 0 0 0 8 18 1 1 0 0 0 9 19 1 6 0 0 0 10 11 1 0 0 0 0 10 20 1 1 0 0 0 11 22 1 6 0 0 0 12 21 1 0 0 0 0 12 22 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	72392
ChEMBL	CHEMBL427409
ZINC

Physicochemical Properties

Molecular Weight:	322.19
ALogP:	-5.7468
MLogP:	1.68
XLogP:	-3.52
# Rotatable Bonds:	11
Polar Surface Area:	203.46
# H-Bond Aceptor:	10
# H-Bond Donor:	8
# Rings:	2
# Heavy Atoms:	22

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