NPASS Natural Product

Natural Product: NPC7214

Natural Product ID:	NPC7214
Common Name:	Conessine
IUPAC Name:
Synonyms:	Conessine
Molecular Formula:	C24H40N2
Standard InCHIKey:	GPLGAQQQNWMVMM-MYAJQUOBSA-N
Standard InCHI:	InChI=1S/C24H40N2/c1-16-20-8-9-22-19-7-6-17-14-18(25(3)4)10-12-23(17,2)21(19)11-13-24(20,22)15-26(16)5/h6,16,18-22H,7-15H2,1-5H3/t16-,18-,19+,20+,21-,22-,23-,24-/m0/s1
Canonical SMILES:	CN([C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]24[C@H]3CC[C@@H]4[C@@H](N(C2)C)C)C1)C)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO10834	Protea compacta	Species	Proteaceae	Eukaryota	UNPD*
NPO14583	Elsholtzia stauntonii	Species	Lamiaceae	Eukaryota	UNPD*
NPO13898	Typhonium flagelliforme	Species	Araceae	Eukaryota	UNPD*
NPO26044	Melandrium firmum	NA	NA	NA	UNPD*
NPO26674	Leucas volkensii	Species	Lamiaceae	Eukaryota	UNPD*
NPO765	Holarrhena pubescens	Species	Apocynaceae	Eukaryota	UNPD*
NPO9025	Croton balsamifer	Species	Euphorbiaceae	Eukaryota	UNPD*
NPO11334	Rubus moluccanus	Species	Rosaceae	Eukaryota	UNPD*
NPO21147	Anisocycla grandidieri	Species	Menispermaceae	Eukaryota	UNPD*
NPO1421	Papaver hybrid	Species	Papaveraceae	Eukaryota	UNPD*
NPO4862	Westiellopsis prolifica	Species	Hapalosiphonaceae	Bacteria	UNPD*
NPO5175	Diplospora dubia	Species	Rubiaceae	Eukaryota	UNPD*
NPO805	Myrmicaria opaciventris	Species	Formicidae	Eukaryota	UNPD*
NPO10561	Mentha suaveolens	Species	Lamiaceae	Eukaryota	UNPD*
NPO26605	Funtumia elastica	Species	Apocynaceae	Eukaryota	UNPD*
NPO14386	Piper hostmannianum	Species	Piperaceae	Eukaryota	UNPD*
NPO14603	Flindersia australis	Species	Rutaceae	Eukaryota	UNPD*
NPO13993	Dimelaena thysanota	Species	Caliciaceae	Eukaryota	UNPD*
NPO3577	Bambusa tulda	Species	Poaceae	Eukaryota	UNPD*
NPO10366	Vincetoxicum stauntonii	Species	Apocynaceae	Eukaryota	UNPD*
NPO11073	Alpinia formosana	Species	Zingiberaceae	Eukaryota	UNPD*
NPO13117	Asparagus setaceus	Species	Asparagaceae	Eukaryota	UNPD*
NPO24703	Prostanthera prunelloides	Species	Lamiaceae	Eukaryota	UNPD*
NPO8641	Haemanthus tigrinus	Species	Amaryllidaceae	Eukaryota	UNPD*
NPO12589	Heliotropium angiospermum	Species	Heliotropiaceae	Eukaryota	UNPD*
NPO6627	Pinus bungeana	Species	Pinaceae	Eukaryota	UNPD*
NPO11532	Bidens parviflora	Species	Asteraceae	Eukaryota	UNPD*

Biological Activity

Activity Type	# Activity
AC50	3
IC50	3
Kd	1
Ki	22
Others	9
Potency	19

Activity Type	# Activity
Individual Protein	35
Organism	3
Others	19

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT485	Organism	Plasmodium falciparum (isolate K1 / Thailand)	Plasmodium falciparum K1	IC50	=	1040	nM	15863333
NPT2	Others	Unspecified		IC50	=	14600	nM	15863333
NPT986	Individual Protein	Histamine H3 receptor	Rattus norvegicus	Ki	=	66	nM	18194865
NPT986	Individual Protein	Histamine H3 receptor	Rattus norvegicus	Ki	=	24.5	nM	18683917
NPT987	Individual Protein	Histamine H3 receptor	Homo sapiens	Ki	=	5.37	nM	18683917
NPT224	Individual Protein	Alpha-2c adrenergic receptor	Homo sapiens	Ki	=	10.6	nM	18683917
NPT2	Others	Unspecified		Ki	>	10000	nM	18683917
NPT986	Individual Protein	Histamine H3 receptor	Rattus norvegicus	Ki	=	12.3	nM	18683917
NPT987	Individual Protein	Histamine H3 receptor	Homo sapiens	Ki	=	3.467	nM	18683917
NPT986	Individual Protein	Histamine H3 receptor	Rattus norvegicus	Ki	=	24.55	nM	18683917
NPT251	Individual Protein	Histamine H1 receptor	Homo sapiens	Ki	>	10000	nM	18683917
NPT252	Individual Protein	Histamine H2 receptor	Homo sapiens	Ki	>	10000	nM	18683917
NPT988	Individual Protein	Histamine H4 receptor	Homo sapiens	Ki	>	10000	nM	18683917
NPT224	Individual Protein	Alpha-2c adrenergic receptor	Homo sapiens	Ki	=	10.47	nM	18683917
NPT222	Individual Protein	Alpha-2a adrenergic receptor	Homo sapiens	Ki	=	660.69	nM	18683917
NPT2	Others	Unspecified		Ki	=	1905.46	nM	18683917
NPT989	Individual Protein	Histamine H3 receptor	Cavia porcellus	Kd	=	281.84	nM	18683917
NPT2	Others	Unspecified		Ki	=	2	nM	18683917
NPT991	Individual Protein	Trypanothione reductase	Trypanosoma cruzi	Inhibition	=	25	%	18558492
NPT991	Individual Protein	Trypanothione reductase	Trypanosoma cruzi	Inhibition	=	45	%	18558492
NPT991	Individual Protein	Trypanothione reductase	Trypanosoma cruzi	Inhibition	=	73	%	18558492
NPT991	Individual Protein	Trypanothione reductase	Trypanosoma cruzi	Inhibition	=	91	%	18558492
NPT634	Organism	Leishmania amazonensis	Leishmania amazonensis	GI	=	97	%	18558492
NPT987	Individual Protein	Histamine H3 receptor	Homo sapiens	Ki	=	5.012	nM	18774720
NPT987	Individual Protein	Histamine H3 receptor	Homo sapiens	Ki	=	5.37	nM	19588934
NPT986	Individual Protein	Histamine H3 receptor	Rattus norvegicus	Ki	=	24.55	nM	19588934
NPT986	Individual Protein	Histamine H3 receptor	Rattus norvegicus	Ki	=	24.5	nM	19588934
NPT210	Individual Protein	Thyroid stimulating hormone receptor	Homo sapiens	Potency	=	2511.9	nM	PubChem BioAssay data set
NPT583	Individual Protein	Inositol monophosphatase 1	Rattus norvegicus	Potency	=	7943.3	nM	PubChem BioAssay data set
NPT792	Individual Protein	Arachidonate 15-lipoxygenase	Homo sapiens	Potency	=	31622.8	nM	PubChem BioAssay data set
NPT150	Individual Protein	Anthrax lethal factor	Bacillus anthracis	Potency	=	6309.6	nM	PubChem BioAssay data set
NPT66	Individual Protein	Acetylcholinesterase	Electrophorus electricus	Inhibition	=	29.95	%	23062825
NPT67	Individual Protein	Cholinesterase	Equus caballus	Inhibition	=	45.25	%	23062825
NPT992	Organism	Entamoeba histolytica	Entamoeba histolytica	IC50	=	8.97	ug/ml	10.1007/s00044-011-9767-1
NPT2	Others	Unspecified		Potency		16360.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		23715	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		29855.4	nM	PubChem BioAssay data set
NPT73	Individual Protein	Solute carrier organic anion transporter family member 1B1	Homo sapiens	Inhibition	=	100.94	%	23571415
NPT72	Individual Protein	Solute carrier organic anion transporter family member 1B3	Homo sapiens	Inhibition	=	111.46	%	23571415
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Potency		23710.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		29849.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		11883.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		18833.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		3162.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		14960.1	nM	PubChem BioAssay data set
NPT49	Individual Protein	DNA-(apurinic or apyrimidinic site) lyase	Homo sapiens	Potency		44668.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		16785.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		11220.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		26832.5	nM	PubChem BioAssay data set
NPT163	Individual Protein	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens	Potency		95.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		AC50		3548.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		AC50		10000	nM	PubChem BioAssay data set

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 NPC7214 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	181
0.1-0.2	2191
0.2-0.3	14610
0.3-0.4	9340
0.4-0.5	3748
0.5-0.6	663
0.6-0.7	123
0.7-0.8	20
0.8-0.85	4
0.85-0.9	3
0.9-0.95	6
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9429	High Similarity	NPC21773
0.9333	High Similarity	NPC152039
0.9333	High Similarity	NPC118329
0.9167	High Similarity	NPC476904
0.9091	High Similarity	NPC171639
0.9079	High Similarity	NPC329782
0.8961	High Similarity	NPC472312
0.8889	High Similarity	NPC265789
0.8831	High Similarity	NPC474122
0.8481	Intermediate Similarity	NPC215474
0.8462	Intermediate Similarity	NPC12035
0.8289	Intermediate Similarity	NPC125828
0.8101	Intermediate Similarity	NPC211322
0.7952	Intermediate Similarity	NPC24733
0.7805	Intermediate Similarity	NPC283277
0.7738	Intermediate Similarity	NPC147513
0.7647	Intermediate Similarity	NPC157479
0.7529	Intermediate Similarity	NPC152684
0.7529	Intermediate Similarity	NPC75810
0.7442	Intermediate Similarity	NPC166458
0.7361	Intermediate Similarity	NPC21781
0.7312	Intermediate Similarity	NPC91604
0.7262	Intermediate Similarity	NPC90150
0.7216	Intermediate Similarity	NPC86906
0.7162	Intermediate Similarity	NPC219621
0.7128	Intermediate Similarity	NPC140685
0.7126	Intermediate Similarity	NPC182106
0.7126	Intermediate Similarity	NPC311769
0.7097	Intermediate Similarity	NPC476903
0.7093	Intermediate Similarity	NPC21667
0.7073	Intermediate Similarity	NPC174803
0.7073	Intermediate Similarity	NPC259989
0.7059	Intermediate Similarity	NPC257962
0.6986	Remote Similarity	NPC472830
0.6974	Remote Similarity	NPC53276
0.6966	Remote Similarity	NPC43308
0.6907	Remote Similarity	NPC58200
0.6889	Remote Similarity	NPC259252
0.6883	Remote Similarity	NPC469970
0.6863	Remote Similarity	NPC79238
0.6806	Remote Similarity	NPC123194
0.6804	Remote Similarity	NPC474582
0.68	Remote Similarity	NPC46981
0.68	Remote Similarity	NPC317778
0.6795	Remote Similarity	NPC37792
0.6774	Remote Similarity	NPC93027
0.6765	Remote Similarity	NPC472313
0.6757	Remote Similarity	NPC469769
0.675	Remote Similarity	NPC138409
0.675	Remote Similarity	NPC184919
0.6739	Remote Similarity	NPC84171
0.6735	Remote Similarity	NPC152718
0.6735	Remote Similarity	NPC471083
0.6699	Remote Similarity	NPC474459
0.6667	Remote Similarity	NPC474164
0.6667	Remote Similarity	NPC472827
0.6667	Remote Similarity	NPC473442
0.6667	Remote Similarity	NPC476308
0.6667	Remote Similarity	NPC167419
0.6667	Remote Similarity	NPC120167
0.6635	Remote Similarity	NPC474452
0.6634	Remote Similarity	NPC25340
0.6632	Remote Similarity	NPC311164
0.6632	Remote Similarity	NPC272732
0.6625	Remote Similarity	NPC271640
0.6623	Remote Similarity	NPC472544
0.6623	Remote Similarity	NPC474086
0.6622	Remote Similarity	NPC474528
0.6622	Remote Similarity	NPC475696
0.6622	Remote Similarity	NPC474415
0.66	Remote Similarity	NPC212874
0.6579	Remote Similarity	NPC311809
0.6569	Remote Similarity	NPC159367
0.6566	Remote Similarity	NPC226509
0.6566	Remote Similarity	NPC50815
0.6543	Remote Similarity	NPC245223
0.6543	Remote Similarity	NPC124384
0.6535	Remote Similarity	NPC233256
0.6535	Remote Similarity	NPC474695
0.6535	Remote Similarity	NPC195841
0.6533	Remote Similarity	NPC231129
0.6533	Remote Similarity	NPC324944
0.6531	Remote Similarity	NPC135799
0.6531	Remote Similarity	NPC275686
0.6526	Remote Similarity	NPC476754
0.65	Remote Similarity	NPC241879
0.6495	Remote Similarity	NPC184033
0.6495	Remote Similarity	NPC140300
0.6465	Remote Similarity	NPC474001
0.6463	Remote Similarity	NPC472543
0.6452	Remote Similarity	NPC249312
0.6447	Remote Similarity	NPC82919
0.6447	Remote Similarity	NPC475716
0.6447	Remote Similarity	NPC474454
0.6447	Remote Similarity	NPC474420
0.6447	Remote Similarity	NPC474455
0.6436	Remote Similarity	NPC469958
0.6429	Remote Similarity	NPC22765
0.6429	Remote Similarity	NPC17518
0.6421	Remote Similarity	NPC476753
0.6421	Remote Similarity	NPC476752
0.641	Remote Similarity	NPC145715
0.64	Remote Similarity	NPC176012
0.64	Remote Similarity	NPC247060
0.64	Remote Similarity	NPC173815
0.64	Remote Similarity	NPC470369
0.64	Remote Similarity	NPC470370
0.64	Remote Similarity	NPC474457
0.6392	Remote Similarity	NPC289140
0.6386	Remote Similarity	NPC476329
0.6373	Remote Similarity	NPC230677
0.6351	Remote Similarity	NPC469770
0.6338	Remote Similarity	NPC200129
0.6337	Remote Similarity	NPC90538
0.6337	Remote Similarity	NPC474583
0.6329	Remote Similarity	NPC473959
0.6329	Remote Similarity	NPC476559
0.6321	Remote Similarity	NPC56796
0.6301	Remote Similarity	NPC127944
0.6301	Remote Similarity	NPC472828
0.63	Remote Similarity	NPC118275
0.6296	Remote Similarity	NPC176107
0.6286	Remote Similarity	NPC63511
0.6279	Remote Similarity	NPC25110
0.6275	Remote Similarity	NPC119329
0.6267	Remote Similarity	NPC318036
0.622	Remote Similarity	NPC20610
0.6214	Remote Similarity	NPC55462
0.62	Remote Similarity	NPC239768
0.62	Remote Similarity	NPC128698
0.619	Remote Similarity	NPC253645
0.619	Remote Similarity	NPC85001
0.619	Remote Similarity	NPC95920
0.619	Remote Similarity	NPC147835
0.6186	Remote Similarity	NPC243985
0.6186	Remote Similarity	NPC280710
0.6173	Remote Similarity	NPC92327
0.6173	Remote Similarity	NPC474456
0.6145	Remote Similarity	NPC472831
0.6145	Remote Similarity	NPC182815
0.6133	Remote Similarity	NPC470893
0.6129	Remote Similarity	NPC56107
0.6087	Remote Similarity	NPC471867
0.6071	Remote Similarity	NPC282593
0.6071	Remote Similarity	NPC159577
0.6071	Remote Similarity	NPC35734
0.6071	Remote Similarity	NPC475728
0.6056	Remote Similarity	NPC124851
0.6026	Remote Similarity	NPC28755
0.6026	Remote Similarity	NPC152211
0.6	Remote Similarity	NPC49088
0.6	Remote Similarity	NPC240650
0.6	Remote Similarity	NPC86683
0.6	Remote Similarity	NPC470078
0.6	Remote Similarity	NPC246904
0.6	Remote Similarity	NPC115023
0.5981	Remote Similarity	NPC472359
0.5976	Remote Similarity	NPC176171
0.5963	Remote Similarity	NPC478137
0.5962	Remote Similarity	NPC475239
0.5946	Remote Similarity	NPC473573
0.593	Remote Similarity	NPC251705
0.593	Remote Similarity	NPC474228
0.593	Remote Similarity	NPC303613
0.5915	Remote Similarity	NPC323445
0.5904	Remote Similarity	NPC476135
0.589	Remote Similarity	NPC201713
0.5888	Remote Similarity	NPC175585
0.5882	Remote Similarity	NPC477856
0.5882	Remote Similarity	NPC214770
0.5882	Remote Similarity	NPC307176
0.5872	Remote Similarity	NPC469968
0.5872	Remote Similarity	NPC80834
0.587	Remote Similarity	NPC224072
0.5867	Remote Similarity	NPC474416
0.5865	Remote Similarity	NPC98765
0.5856	Remote Similarity	NPC304646
0.5856	Remote Similarity	NPC28280
0.5851	Remote Similarity	NPC76283
0.5841	Remote Similarity	NPC35037
0.5833	Remote Similarity	NPC160209
0.5814	Remote Similarity	NPC234707
0.5812	Remote Similarity	NPC265275
0.5812	Remote Similarity	NPC48886
0.5812	Remote Similarity	NPC94881
0.581	Remote Similarity	NPC476921
0.5802	Remote Similarity	NPC477740
0.5795	Remote Similarity	NPC230301
0.5795	Remote Similarity	NPC22105
0.5795	Remote Similarity	NPC257347
0.5795	Remote Similarity	NPC136188
0.5795	Remote Similarity	NPC304309
0.5795	Remote Similarity	NPC288035
0.5795	Remote Similarity	NPC134847
0.5795	Remote Similarity	NPC471723
0.5795	Remote Similarity	NPC162742
0.5795	Remote Similarity	NPC293803
0.5795	Remote Similarity	NPC285893
0.5795	Remote Similarity	NPC28657
0.5795	Remote Similarity	NPC141071

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC7214 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	177
0.1-0.2	682
0.2-0.3	4383
0.3-0.4	2959
0.4-0.5	789
0.5-0.6	159
0.6-0.7	11
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
0.7	Intermediate Similarity	NPD5365	Phase 2
0.6875	Remote Similarity	NPD6939	Phase 2
0.6875	Remote Similarity	NPD6938	Clinical (unspecified phase)
0.6338	Remote Similarity	NPD4834	Discontinued
0.6186	Remote Similarity	NPD5771	Approved
0.6061	Remote Similarity	NPD5964	Phase 2
0.6061	Remote Similarity	NPD5963	Phase 2
0.6056	Remote Similarity	NPD5379	Clinical (unspecified phase)
0.6027	Remote Similarity	NPD5793	Discontinued
0.602	Remote Similarity	NPD5769	Clinical (unspecified phase)
0.6	Remote Similarity	NPD3727	Discontinued
0.6	Remote Similarity	NPD4243	Approved
0.5957	Remote Similarity	NPD3099	Discontinued
0.59	Remote Similarity	NPD5349	Clinical (unspecified phase)
0.5889	Remote Similarity	NPD7155	Clinical (unspecified phase)
0.5882	Remote Similarity	NPD4747	Approved
0.5872	Remote Similarity	NPD7336	Phase 2
0.5872	Remote Similarity	NPD7335	Phase 2
0.5872	Remote Similarity	NPD7337	Clinical (unspecified phase)
0.5862	Remote Similarity	NPD4785	Approved
0.5862	Remote Similarity	NPD4784	Approved
0.5833	Remote Similarity	NPD3621	Clinical (unspecified phase)
0.5795	Remote Similarity	NPD7339	Approved
0.5795	Remote Similarity	NPD6942	Approved
0.5765	Remote Similarity	NPD4137	Phase 3
0.5745	Remote Similarity	NPD5178	Approved
0.5714	Remote Similarity	NPD3344	Approved
0.5714	Remote Similarity	NPD3346	Approved
0.5699	Remote Similarity	NPD4169	Approved
0.5699	Remote Similarity	NPD4170	Approved
0.5699	Remote Similarity	NPD4701	Clinical (unspecified phase)
0.5698	Remote Similarity	NPD4691	Approved
0.5682	Remote Similarity	NPD5733	Approved
0.5625	Remote Similarity	NPD4636	Approved
0.5618	Remote Similarity	NPD5275	Approved
0.5618	Remote Similarity	NPD4190	Phase 3
0.5607	Remote Similarity	NPD7333	Discontinued

Structure

CID7214 OpenBabel06191715332D 26 30 0 0 1 0 0 0 0 0999 V2000 -1.7601 1.8968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 2.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -1.3090 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 1.7321 -0.0000 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 0.8660 0.5000 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 0.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 1.3090 0.0000 C 0 0 1 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 4.3301 -2.5000 0.0000 C 0 0 1 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 -0.9511 0.3090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1962 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3 25 1 0 0 0 0 4 25 1 0 0 0 0 5 26 1 0 0 0 0 6 7 1 0 0 0 0 6 17 2 0 0 0 0 8 9 1 0 0 0 0 8 20 1 0 0 0 0 9 22 1 0 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 11 13 1 0 0 0 0 11 21 1 0 0 0 0 12 23 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 24 1 0 0 0 0 15 26 1 0 0 0 0 16 1 1 6 0 0 0 16 20 1 0 0 0 0 16 26 1 0 0 0 0 17 23 1 0 0 0 0 18 25 1 6 0 0 0 19 7 1 1 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 20 24 1 6 0 0 0 21 23 1 6 0 0 0 22 24 1 6 0 0 0 23 2 1 6 0 0 0 24 13 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	441082
ChEMBL	CHEMBL191703
ZINC

Physicochemical Properties

Molecular Weight:	356.32
ALogP:	0.5176
MLogP:	3.88
XLogP:	4.999
# Rotatable Bonds:	6
Polar Surface Area:	6.48
# H-Bond Aceptor:	2
# H-Bond Donor:	0
# Rings:	5
# Heavy Atoms:	26

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