NPASS Natural Product

Natural Product: NPC78263

Natural Product ID:	NPC78263
Common Name:	Trifolin
IUPAC Name:	5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Synonyms:	Trifolin
Molecular Formula:	C21H20O11
Standard InCHIKey:	JPUKWEQWGBDDQB-DTGCRPNFSA-N
Standard InCHI:	InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15+,17+,18-,21+/m1/s1
Canonical SMILES:	OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@@H]([C@H]([C@H]1O)O)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Reference
NPO16949	Aster oharai	Species	Asteraceae	Eukaryota		UNPD*
NPO12030	Streptomyces yokosukanensis	Species	Streptomycetaceae	Bacteria		UNPD*
NPO22709	Senecio umbellatus	Species	Asteraceae	Eukaryota		UNPD*
NPO7574	Garcinia pyrifera	Species	Clusiaceae	Eukaryota		UNPD*
NPO22055	Peperomia proctorii	Species	Piperaceae	Eukaryota		UNPD*
NPO17485	Gordonia dassanayakei	Species	Theaceae	Eukaryota		UNPD*
NPO12607	Ircinia dendroides	Species	Irciniidae	Eukaryota		UNPD*
NPO15206	Mabea fistulifera	Species	Euphorbiaceae	Eukaryota		UNPD*
NPO12581	Corydalis densiflora	Species	Papaveraceae	Eukaryota		UNPD*
NPO12602	Leuzea centauroides	Species	Asteraceae	Eukaryota		UNPD*
NPO731	Panax schinseng	Species	Araliaceae	Eukaryota		UNPD*
NPO16511	Iberis amara	Species	Brassicaceae	Eukaryota		UNPD*
NPO21854	Pterocladiella tenuis	Species	Gelidiaceae	Eukaryota		UNPD*
NPO13510	Matthiola bicornis	Species	Brassicaceae	Eukaryota		UNPD*
NPO15511	Fusarium heterosporum	Species	Nectriaceae	Eukaryota		UNPD*
NPO7257	Didemnum solidum	Species	Didemnidae	Eukaryota		UNPD*
NPO16182	Desmodium canadense	Species	Fabaceae	Eukaryota		UNPD*
NPO19975	Pycnandra acuminata	Species	Sapotaceae	Eukaryota		UNPD*
NPO16735	Sophora tometosa	Species	Fabaceae	Eukaryota		UNPD*
NPO7887	Schultesia guianensis	Species	Gentianaceae	Eukaryota		UNPD*
NPO21036	Celaenodendron mexicanum	Species	NA	NA		UNPD*
NPO21164	Veratrum dahuricum	Species	Melanthiaceae	Eukaryota		UNPD*
NPO22809	Gnidia involucrata	Species	Thymelaeaceae	Eukaryota		UNPD*
NPO5140	Dipteryx odorata	Species	Fabaceae	Eukaryota		UNPD*
NPO14354	Artemisia cina	Species	Asteraceae	Eukaryota		UNPD*
NPO6861	Galium dasypodum	Species	Rubiaceae	Eukaryota		UNPD*
NPO28226	Haliclona nigra	Species	Chalinidae	Eukaryota		UNPD*
NPO9444	Chaetomium cochliodes	Species	Chaetomiaceae	Eukaryota		UNPD*
NPO10919	Salvia cyanescens	Species	Lamiaceae	Eukaryota		UNPD*
NPO28047	Iris florentina	Species	Tarachodidae	Eukaryota		UNPD*
NPO11531	Duguetia calycina	Species	Annonaceae	Eukaryota		UNPD*
NPO1189	Aspergillus giganteus	Species	Aspergillaceae	Eukaryota		UNPD*
NPO27659	Tanacetum parthenifolium	Species	Asteraceae	Eukaryota		UNPD*
NPO15757	Onobrychis grandis	Species	Fabaceae	Eukaryota		UNPD*
NPO11488	Alstonia muelleriana	Species	Apocynaceae	Eukaryota		UNPD*
NPO10006	Paraburkholderia caryophylli	Species	Burkholderiaceae	Bacteria		UNPD*
NPO22920	Mitrephora diversifolia	Species	Annonaceae	Eukaryota		UNPD*
NPO1461	Larix americana	Species	Pinaceae	Eukaryota		UNPD*
NPO18400	Salacia elliptica	Species	Celastraceae	Eukaryota		UNPD*
NPO4960	Garrya elliptica	Species	Garryaceae	Eukaryota		UNPD*
NPO13641	Napoleonaea vogelii	Species	Lecythidaceae	Eukaryota		UNPD*
NPO21706	Olearia paniculata	Species	Asteraceae	Eukaryota		UNPD*
NPO17834	Tipuana tipu	Species	Fabaceae	Eukaryota		UNPD*
NPO12118	Cleistopholis staudtii	Species	Annonaceae	Eukaryota		UNPD*
NPO16896	Justicia ciliata	Species	Acanthaceae	Eukaryota		UNPD*
NPO1695	Monascus pilosus	Species	Aspergillaceae	Eukaryota		UNPD*
NPO5727	Hymenothrix wislizenii	Species	Asteraceae	Eukaryota		UNPD*
NPO14227	Stanleya pinnata	Species	Brassicaceae	Eukaryota		UNPD*
NPO29234	Aesculus chinensis	Species	Sapindaceae	Eukaryota	Seeds	PMID[15104496]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	Leaves	PMID[22377672]
NPO14125	Corydalis ochotensis	Species	Papaveraceae	Eukaryota		UNPD*
NPO18486	Crataegus tanacetifolia	Species	Rosaceae	Eukaryota		UNPD*
NPO22666	Haematococcus lacustris	Species	Haematococcaceae	Eukaryota		UNPD*
NPO21918	Aconitum heterophylloides	Species	Ranunculaceae	Eukaryota		UNPD*
NPO17293	Menegazzia asahinae	Species	Parmeliaceae	Eukaryota		UNPD*
NPO20630	Hylocereus ocamponis	Species	Cactaceae	Eukaryota		UNPD*
NPO218	Acer carpinifolium	Species	Sapindaceae	Eukaryota		UNPD*
NPO4759	Helleborus multifidus	Species	Ranunculaceae	Eukaryota		UNPD*
NPO17211	Albizia inundata	Species	Fabaceae	Eukaryota		UNPD*
NPO13166	Nicotiana undulata	Species	Solanaceae	Eukaryota		UNPD*
NPO20326	Eucalyptus staigeriana	Species	Myrtaceae	Eukaryota		UNPD*
NPO11339	Litsea salicifolia	Species	Lauraceae	Eukaryota		UNPD*
NPO8343	Centaurea corcubionensis	Species	Asteraceae	Eukaryota		UNPD*
NPO12516	Phalaris canariensis	Species	Poaceae	Eukaryota		UNPD*
NPO7998	Senecio paludaffinis	Species	Asteraceae	Eukaryota		UNPD*
NPO27203	Glutamicibacter nicotianae	Species	Micrococcaceae	Bacteria		UNPD*
NPO19164	Ustilago zeae	Species	Ustilaginaceae	Eukaryota		UNPD*
NPO210	Uvaria calamistrata	Species	Annonaceae	Eukaryota		UNPD*
NPO17367	Parmelia subrudecta	Species	Parmeliaceae	Eukaryota		UNPD*
NPO16177	Mammillaria donatii	Species	Cactaceae	Eukaryota		UNPD*
NPO534	Nassauvia cumingii	Species	Asteraceae	Eukaryota		UNPD*
NPO18859	Carica pennata	Species	Caricaceae	Eukaryota		UNPD*
NPO17980	Bugula dentata	Species	Bugulidae	Eukaryota		UNPD*
NPO12971	Payena lucida	Species	Sapotaceae	Eukaryota		UNPD*
NPO16905	Ceratosoma brevicaudatum	Species	Chromodorididae	Eukaryota		UNPD*
NPO12092	Hemerocallis radix	Species	Asphodelaceae	Eukaryota		TCMSP*
NPO1281	Schleichera trijuga	Species	Sapindaceae	Eukaryota		UNPD*
NPO5534	Alternaria kikuchiana	Species	Pleosporaceae	Eukaryota		UNPD*
NPO11568	Dendroctonus ponderosae	Species	Curculionidae	Eukaryota		UNPD*
NPO10861	Dipsacus asper	Species	Caprifoliaceae	Eukaryota		UNPD*
NPO10339	Fragaria x ananassa	Species	Rosaceae	Eukaryota		UNPD*
NPO29554	Diospyros kaki	Species	Ebenaceae	Eukaryota		TCMSP*
NPO18805	Tripolium pannonicum	Species	Asteraceae	Eukaryota		UNPD*
NPO13568	Hypoxylon rubiginosum	Species	Xylariaceae	Eukaryota		UNPD*
NPO13520	Craibiodendron yunnanense	Species	Ericaceae	Eukaryota		UNPD*
NPO15515	Habropetalum dawei	Species	Dioncophyllaceae	Eukaryota		UNPD*
NPO17655	Heliotropium amplexicaule	Species	Heliotropiaceae	Eukaryota		UNPD*
NPO29650	Lysimachiae herba	NA	NA	NA		TCMSP*
NPO15036	Rhus lanceolata	Species	Anacardiaceae	Eukaryota		UNPD*
NPO12044	Dorstenia barteri	Species	Moraceae	Eukaryota		UNPD*
NPO14402	Argemone ochroleuca	Species	Papaveraceae	Eukaryota		UNPD*
NPO29535	Samadera indica	Species	Simaroubaceae	Eukaryota		UNPD*
NPO19969	Dermocybe canaria	Species	Cortinariaceae	Eukaryota		UNPD*
NPO29546	Eriobotryae folium	NA	NA	NA		TCMSP*
NPO10437	Periploca calophylla	Species	Apocynaceae	Eukaryota		UNPD*
NPO23038	Xanthosoma violaceum	Species	Araceae	Eukaryota		UNPD*
NPO14256	Acnistus breviflorus	Species	Solanaceae	Eukaryota		UNPD*
NPO9793	Tricholoma saponaceum	Species	Tricholomataceae	Eukaryota		UNPD*
NPO15273	Careya australis	Species	Lecythidaceae	Eukaryota		UNPD*
NPO27178	Ilicis purpureae folium	NA	NA	NA		TCMSP*
NPO17245	Prumnopitys ferruginoides	Species	Podocarpaceae	Eukaryota		UNPD*
NPO15860	Pyrola nephrophylla	Species	Ericaceae	Eukaryota		UNPD*
NPO12946	Onobrychis cyri	Species	Fabaceae	Eukaryota		UNPD*
NPO7313	Epirrhoe sperryi	Species	Geometridae	Eukaryota		UNPD*
NPO19627	Oncoba glauca	Species	Salicaceae	Eukaryota		UNPD*
NPO28934	Gentianae radix et rhozima	NA	NA	NA		TCMSP*
NPO21206	Lobophytum cristagalli	Species	Alcyoniidae	Eukaryota		UNPD*
NPO10682	Cystoseira mediterranea	Species	Sargassaceae	Eukaryota		UNPD*
NPO11032	Coutarea latifolia	Species	Rubiaceae	Eukaryota		UNPD*
NPO6412	Echinacea pallida	Species	Asteraceae	Eukaryota		UNPD*
NPO21665.1	Mycobacterium avium subsp. paratuberculosis	Subspecies	Mycobacteriaceae	Bacteria		UNPD*
NPO16799	Glinus lotoides	Species	Molluginaceae	Eukaryota		UNPD*
NPO9499	Epimrdii herba	NA	NA	NA		TCMSP*
NPO19635	Coreopsis nodosa	Species	Asteraceae	Eukaryota		UNPD*
NPO13121	Crepidiastrum sonchifolium	Species	Asteraceae	Eukaryota		UNPD*
NPO21542	Vernonia menthaefolia	Species	Asteraceae	Eukaryota		UNPD*
NPO12001	Saccharomyces pastori	Species	Saccharomycetaceae	Eukaryota		UNPD*
NPO11642	Dacrydium cupressinum	Species	Podocarpaceae	Eukaryota		UNPD*
NPO20151	Berberis nummularia	Species	Berberidaceae	Eukaryota		UNPD*
NPO28357	Astragali cpmplanatisemen	NA	NA	NA		TCMSP*
NPO17238	Ipomopsis polycladon	Species	Polemoniaceae	Eukaryota		UNPD*
NPO12684	Trigonella grandiflora	Species	Fabaceae	Eukaryota		UNPD*
NPO20569	Psychotria serpens	Species	Rubiaceae	Eukaryota		UNPD*
NPO8527	Holboellia fargesi	Species	Lardizabalaceae	Eukaryota		UNPD*
NPO6007	Tetragonotheca helianthoides	Species	Asteraceae	Eukaryota		UNPD*
NPO5457	Dalbergia congestiflora	Species	Fabaceae	Eukaryota		UNPD*
NPO16145	Apocynum venetum	Species	Apocynaceae	Eukaryota		TM-MC*
NPO16681	Craibiodendron henryi	Species	Ericaceae	Eukaryota		UNPD*
NPO11248	Tachigalia paniculata	NA	NA	NA		UNPD*
NPO26095	Hypericum revolutum	Species	Hypericaceae	Eukaryota		UNPD*
NPO15245	Paenibacillus macerans	Species	Paenibacillaceae	Bacteria		UNPD*
NPO21732	Scilla dracomontana	Species	Hyacinthaceae	Eukaryota		UNPD*
NPO6856.1	Artemisia ludoviciana subsp. mexicana	Subspecies	Asteraceae	Eukaryota		UNPD*
NPO29027	Khaya grandifoliola	Species	Meliaceae	Eukaryota		UNPD*
NPO14880	Ephydatia syriaca	Species	Spongillidae	Eukaryota		UNPD*
NPO10010	Evernia vulpina	Species	Parmeliaceae	Eukaryota		UNPD*
NPO27989	Laccaria vinaceoavellanea	Species	Tricholomataceae	Eukaryota		UNPD*
NPO9835	Catalpa ovata	Species	Bignoniaceae	Eukaryota		UNPD*
NPO15553	Barringtonia acutangula	Species	Lecythidaceae	Eukaryota		UNPD*
NPO17076	Scapania crassiretis	Species	Scapaniaceae	Eukaryota		UNPD*
NPO14255	Streptomyces flocculus	Species	Streptomycetaceae	Bacteria		UNPD*
NPO21923	Commiphora abyssinica	Species	Burseraceae	Eukaryota		UNPD*
NPO16096	Astragalus adsurgens	Species	Fabaceae	Eukaryota		UNPD*
NPO14521	Oxalis purpurea	Species	Oxalidaceae	Eukaryota		UNPD*
NPO28669	Cuscuta australis	Species	Convolvulaceae	Eukaryota		TM-MC*
NPO18996	Tamarix aphylla	Species	Tamaricaceae	Eukaryota		UNPD*
NPO20006	Hovenia trichocarpa	Species	Rhamnaceae	Eukaryota		UNPD*
NPO8681	Artemisia lactiflora	Species	Asteraceae	Eukaryota		UNPD*
NPO13087	Pteridium aquilinum	Species	Dennstaedtiaceae	Eukaryota		UNPD*
NPO9016	Aspicilia caesiocinerea	Species	Megasporaceae	Eukaryota		UNPD*
NPO1613	Cuscuta chinensis	Species	Convolvulaceae	Eukaryota		TM-MC*
NPO6958	Pseudaegle trifoliata	NA	NA	NA		UNPD*
NPO10444	Dendrophthoe falcata	Species	Loranthaceae	Eukaryota		UNPD*
NPO8416	Picrorhiza kurrooa	Species	Plantaginaceae	Eukaryota		UNPD*
NPO8389	Ophryosporus floribundus	Species	Asteraceae	Eukaryota		UNPD*
NPO11214	Rivina humilis	Species	Petiveriaceae	Eukaryota		UNPD*
NPO2666	Streptomyces cinnamonensis	Species	Streptomycetaceae	Bacteria		UNPD*
NPO18109	Thorecta marginalis	Species	Thorectidae	Eukaryota		UNPD*
NPO716	Greenwayodendron oliveri	Species	Annonaceae	Eukaryota		UNPD*
NPO851	Eupatorium lindleyanum	Species	Asteraceae	Eukaryota		TM-MC*
NPO22941	Populus ussuriensis	Species	Salicaceae	Eukaryota		UNPD*
NPO6914	Plantago atrata	Species	Plantaginaceae	Eukaryota		UNPD*
NPO11785	Citrus hassaku	Species	Rutaceae	Eukaryota		UNPD*
NPO18419	Myrtillocactus eichlamii	Species	Cactaceae	Eukaryota		UNPD*
NPO7874	Helichrysum lepidissimum	Species	Asteraceae	Eukaryota		UNPD*
NPO2551	Plumbagella micrantha	Species	Plumbaginaceae	Eukaryota		UNPD*
NPO3478	Nelumbo nucifera	Species	Nelumbonaceae	Eukaryota		TM-MC*
NPO633	Mesembryanthemum expansum	Species	Aizoaceae	Eukaryota		UNPD*
NPO24031	Kadsura hainanensis	Species	Schisandraceae	Eukaryota		UNPD*
NPO21757	Selaginella moellendorffii	Species	Selaginellaceae	Eukaryota		UNPD*
NPO940	Vernonia anisochaetoides	Species	Asteraceae	Eukaryota		UNPD*
NPO8129	Inocybe geophylla	Species	Inocybaceae	Eukaryota		UNPD*
NPO10447	Triclisia subcordata	Species	Menispermaceae	Eukaryota		UNPD*
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota		TM-MC*
NPO18819	Croton cascarilloides	Species	Euphorbiaceae	Eukaryota		UNPD*
NPO20715	Astragalus cibarius	Species	Fabaceae	Eukaryota		UNPD*
NPO5189	Glycine tomentella	Species	Fabaceae	Eukaryota		UNPD*
NPO16064	Melochia umbellata	Species	Malvaceae	Eukaryota		UNPD*
NPO4322	Scabiosa succisa	Species	Caprifoliaceae	Eukaryota		UNPD*
NPO12411	Eriostemon spicatus	Species	Rutaceae	Eukaryota		UNPD*
NPO10970	Osmorhiza aristata	Species	Apiaceae	Eukaryota		UNPD*
NPO13691	Caenorhabditis elegans	Species	Rhabditidae	Eukaryota		UNPD*
NPO8609	Hopea utilis	Species	Dipterocarpaceae	Eukaryota		UNPD*
NPO17130	Hylotelephium telephium	Species	Crassulaceae	Eukaryota		UNPD*
NPO11506	Stipa vaseyi	Species	Poaceae	Eukaryota		UNPD*
NPO10947	Aspilia parvifolia	Species	Asteraceae	Eukaryota		UNPD*
NPO10540	Passiflora incarnata	Species	Passifloraceae	Eukaryota		UNPD*
NPO1776	Attalea excelsa	Species	Arecaceae	Eukaryota		UNPD*
NPO15741	Embelia ribes	Species	Primulaceae	Eukaryota		UNPD*
NPO12828	Dysidea tupha	Species	Dysideidae	Eukaryota		UNPD*
NPO12858	Jacaranda chelonia	Species	Bignoniaceae	Eukaryota		UNPD*
NPO22594	Solanum incanum	Species	Solanaceae	Eukaryota		UNPD*
NPO20462	Derris floribunda	Species	Fabaceae	Eukaryota		UNPD*
NPO18150	Agaricus pantherinus	Species	Agaricaceae	Eukaryota		UNPD*
NPO4213	Dicranopteris linearis	Species	Gleicheniaceae	Eukaryota		UNPD*

Biological Activity

Activity Type	# Activity
IC50	11
Others	8

Activity Type	# Activity
Cell Line	3
Individual Protein	3
Organism	7
Others	6

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1310	Individual Protein	Xanthine dehydrogenase	Bos taurus	Inhibition	=	16.1	%	3379415
NPT70	Organism	Respiratory syncytial virus	Respiratory syncytial virus	IC50	=	71.7	ug/ml	15104496
NPT616	Cell Line	MDCK	Canis lupus familiaris	IC50	=	143.3	ug/ml	15104496
NPT2	Others	Unspecified		Ratio CC50/IC50	=	2		15104496
NPT336	Organism	Human parainfluenza virus 3	Human parainfluenza virus 3	IC50	=	53.8	ug/ml	15104496
NPT2	Others	Unspecified		Ratio CC50/IC50	=	2.7		15104496
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	>	300	ug/ml	15104496
NPT2	Others	Unspecified		Ratio CC50/IC50	<	0.7		15104496
NPT336	Organism	Human parainfluenza virus 3	Human parainfluenza virus 3	CC50	=	143.3	ug/ml	15104496
NPT742	Organism	Influenza A virus	Influenza A virus	CC50	=	215	ug/ml	15104496
NPT1	Others	Radical scavenging activity		Inhibition	=	4.5	%	14510598
NPT1596	Organism	Leishmania peruviana	Leishmania peruviana	IC50	=	53340	nM	19489596
NPT1208	Organism	Leishmania braziliensis	Leishmania braziliensis	IC50	=	52460	nM	19489596
NPT1597	Cell Line	J774.2		IC50	=	161320	nM	19489596
NPT276	Individual Protein	Angiotensin-converting enzyme	Oryctolagus cuniculus	IC50	=	260000	nM	20167484
NPT276	Individual Protein	Angiotensin-converting enzyme	Oryctolagus cuniculus	IC50	=	260000	nM	21782455
NPT2	Others	Unspecified		IC50	=	70300	nM	22377672
NPT1	Others	Radical scavenging activity		IC50	>	100000	nM	22377672
NPT984	Cell Line	Hepatocyte		Activity	=	191	%	26558405

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 NPC78263 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	312
0.1-0.2	1172
0.2-0.3	2629
0.3-0.4	6115
0.4-0.5	6560
0.5-0.6	3421
0.6-0.7	3940
0.7-0.8	3948
0.8-0.85	1579
0.85-0.9	737
0.9-0.95	352
0.95-1	124

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC54802
1.0	High Similarity	NPC135391
1.0	High Similarity	NPC77672
1.0	High Similarity	NPC197304
1.0	High Similarity	NPC133671
0.9933	High Similarity	NPC307938
0.9933	High Similarity	NPC111929
0.9933	High Similarity	NPC41121
0.9933	High Similarity	NPC320283
0.9933	High Similarity	NPC472459
0.9933	High Similarity	NPC203500
0.9933	High Similarity	NPC323593
0.9868	High Similarity	NPC471079
0.9868	High Similarity	NPC304741
0.9868	High Similarity	NPC470405
0.9867	High Similarity	NPC182634
0.9867	High Similarity	NPC108831
0.9803	High Similarity	NPC85707
0.9803	High Similarity	NPC181465
0.9803	High Similarity	NPC48093
0.9803	High Similarity	NPC216496
0.9803	High Similarity	NPC473438
0.9803	High Similarity	NPC64305
0.9803	High Similarity	NPC249281
0.9803	High Similarity	NPC265885
0.9803	High Similarity	NPC163242
0.9803	High Similarity	NPC470125
0.9803	High Similarity	NPC282169
0.9803	High Similarity	NPC129217
0.9803	High Similarity	NPC116458
0.9803	High Similarity	NPC173582
0.9803	High Similarity	NPC139320
0.9803	High Similarity	NPC135846
0.9803	High Similarity	NPC297987
0.9803	High Similarity	NPC224530
0.9803	High Similarity	NPC259957
0.9803	High Similarity	NPC476215
0.9803	High Similarity	NPC246943
0.9803	High Similarity	NPC159579
0.9803	High Similarity	NPC170052
0.9803	High Similarity	NPC276377
0.9803	High Similarity	NPC253788
0.9803	High Similarity	NPC215710
0.9799	High Similarity	NPC83283
0.9799	High Similarity	NPC39360
0.9799	High Similarity	NPC29763
0.9799	High Similarity	NPC143851
0.9799	High Similarity	NPC210003
0.9739	High Similarity	NPC240306
0.9739	High Similarity	NPC27942
0.9739	High Similarity	NPC150164
0.9737	High Similarity	NPC153342
0.9737	High Similarity	NPC187379
0.9737	High Similarity	NPC136761
0.9735	High Similarity	NPC288084
0.9733	High Similarity	NPC95090
0.9733	High Similarity	NPC27408
0.9675	High Similarity	NPC66087
0.9675	High Similarity	NPC278419
0.9675	High Similarity	NPC121703
0.9675	High Similarity	NPC179198
0.9671	High Similarity	NPC104677
0.9613	High Similarity	NPC289667
0.9613	High Similarity	NPC72016
0.9613	High Similarity	NPC19240
0.9613	High Similarity	NPC205824
0.9613	High Similarity	NPC85751
0.9613	High Similarity	NPC129264
0.9613	High Similarity	NPC292929
0.9613	High Similarity	NPC76831
0.961	High Similarity	NPC131745
0.9605	High Similarity	NPC65003
0.9605	High Similarity	NPC156457
0.9605	High Similarity	NPC44931
0.9605	High Similarity	NPC313163
0.9605	High Similarity	NPC473512
0.9605	High Similarity	NPC129827
0.9605	High Similarity	NPC197896
0.9605	High Similarity	NPC60966
0.9605	High Similarity	NPC161749
0.9605	High Similarity	NPC6985
0.9605	High Similarity	NPC258035
0.9605	High Similarity	NPC122809
0.9603	High Similarity	NPC97052
0.9603	High Similarity	NPC72649
0.9603	High Similarity	NPC169248
0.9603	High Similarity	NPC26195
0.9603	High Similarity	NPC39351
0.96	High Similarity	NPC259767
0.96	High Similarity	NPC259182
0.96	High Similarity	NPC88484
0.96	High Similarity	NPC121001
0.9551	High Similarity	NPC12013
0.9551	High Similarity	NPC64425
0.9551	High Similarity	NPC32641
0.9551	High Similarity	NPC256188
0.9551	High Similarity	NPC221342
0.9551	High Similarity	NPC142142
0.9551	High Similarity	NPC11432
0.9551	High Similarity	NPC145038
0.9551	High Similarity	NPC118284
0.9551	High Similarity	NPC281131
0.9551	High Similarity	NPC179950
0.9551	High Similarity	NPC88789
0.9551	High Similarity	NPC276222
0.9551	High Similarity	NPC56077
0.9551	High Similarity	NPC189564
0.9551	High Similarity	NPC274618
0.9551	High Similarity	NPC476470
0.9551	High Similarity	NPC477613
0.9551	High Similarity	NPC253662
0.9551	High Similarity	NPC186816
0.9551	High Similarity	NPC203145
0.9551	High Similarity	NPC308404
0.9548	High Similarity	NPC183672
0.9548	High Similarity	NPC80068
0.9542	High Similarity	NPC22062
0.9542	High Similarity	NPC138811
0.9542	High Similarity	NPC473634
0.9542	High Similarity	NPC73511
0.9539	High Similarity	NPC206378
0.9539	High Similarity	NPC261866
0.9539	High Similarity	NPC170475
0.9536	High Similarity	NPC106625
0.949	High Similarity	NPC52550
0.949	High Similarity	NPC317489
0.949	High Similarity	NPC127546
0.949	High Similarity	NPC223424
0.949	High Similarity	NPC173637
0.949	High Similarity	NPC84362
0.9487	High Similarity	NPC277205
0.9487	High Similarity	NPC55786
0.9487	High Similarity	NPC139060
0.9487	High Similarity	NPC135358
0.9487	High Similarity	NPC240431
0.9487	High Similarity	NPC19388
0.9487	High Similarity	NPC287889
0.9484	High Similarity	NPC259834
0.9481	High Similarity	NPC473623
0.9474	High Similarity	NPC99233
0.9467	High Similarity	NPC191154
0.943	High Similarity	NPC5319
0.943	High Similarity	NPC203050
0.943	High Similarity	NPC223747
0.943	High Similarity	NPC219904
0.943	High Similarity	NPC120099
0.943	High Similarity	NPC225434
0.9427	High Similarity	NPC21100
0.9427	High Similarity	NPC328940
0.9427	High Similarity	NPC197285
0.9427	High Similarity	NPC277174
0.9427	High Similarity	NPC73855
0.9427	High Similarity	NPC113968
0.9427	High Similarity	NPC135599
0.9419	High Similarity	NPC472994
0.9419	High Similarity	NPC270675
0.9419	High Similarity	NPC477628
0.9419	High Similarity	NPC210961
0.9419	High Similarity	NPC47923
0.9419	High Similarity	NPC303913
0.9419	High Similarity	NPC477629
0.9419	High Similarity	NPC101636
0.9419	High Similarity	NPC195685
0.9416	High Similarity	NPC308265
0.9412	High Similarity	NPC295613
0.9412	High Similarity	NPC149368
0.9412	High Similarity	NPC45165
0.9412	High Similarity	NPC473657
0.9412	High Similarity	NPC127406
0.9412	High Similarity	NPC265480
0.9404	High Similarity	NPC134819
0.9371	High Similarity	NPC470712
0.9371	High Similarity	NPC209550
0.9371	High Similarity	NPC155763
0.9371	High Similarity	NPC277532
0.9371	High Similarity	NPC156869
0.9371	High Similarity	NPC116864
0.9371	High Similarity	NPC259896
0.9371	High Similarity	NPC138990
0.9371	High Similarity	NPC235260
0.9371	High Similarity	NPC280642
0.9371	High Similarity	NPC96605
0.9371	High Similarity	NPC29958
0.9371	High Similarity	NPC254855
0.9371	High Similarity	NPC255157
0.9371	High Similarity	NPC175429
0.9371	High Similarity	NPC164704
0.9371	High Similarity	NPC218161
0.9371	High Similarity	NPC136042
0.9371	High Similarity	NPC20505
0.9371	High Similarity	NPC95866
0.9371	High Similarity	NPC67326
0.9371	High Similarity	NPC244776
0.9371	High Similarity	NPC206123
0.9367	High Similarity	NPC92565
0.9367	High Similarity	NPC160156
0.9367	High Similarity	NPC325555
0.9367	High Similarity	NPC265530
0.9367	High Similarity	NPC226304
0.9359	High Similarity	NPC244875

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC78263 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	311
0.1-0.2	835
0.2-0.3	1691
0.3-0.4	2632
0.4-0.5	2004
0.5-0.6	1097
0.6-0.7	403
0.7-0.8	143
0.8-0.85	19
0.85-0.9	18
0.9-0.95	7
0.95-1	1

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9605	High Similarity	NPD4381	Clinical (unspecified phase)
0.943	High Similarity	NPD7804	Clinical (unspecified phase)
0.9313	High Similarity	NPD6797	Phase 2
0.9255	High Similarity	NPD7251	Discontinued
0.9198	High Similarity	NPD7808	Phase 3
0.9198	High Similarity	NPD4338	Clinical (unspecified phase)
0.9068	High Similarity	NPD7054	Approved
0.9012	High Similarity	NPD7472	Approved
0.8961	High Similarity	NPD4380	Phase 2
0.8896	High Similarity	NPD7074	Phase 3
0.8889	High Similarity	NPD5403	Approved
0.8889	High Similarity	NPD3818	Discontinued
0.8861	High Similarity	NPD7075	Discontinued
0.8846	High Similarity	NPD6801	Discontinued
0.8758	High Similarity	NPD5401	Approved
0.8693	High Similarity	NPD6799	Approved
0.8671	High Similarity	NPD7096	Clinical (unspecified phase)
0.8667	High Similarity	NPD1550	Clinical (unspecified phase)
0.8667	High Similarity	NPD1552	Clinical (unspecified phase)
0.865	High Similarity	NPD6168	Clinical (unspecified phase)
0.865	High Similarity	NPD6166	Phase 2
0.865	High Similarity	NPD6167	Clinical (unspecified phase)
0.8636	High Similarity	NPD4378	Clinical (unspecified phase)
0.8616	High Similarity	NPD3817	Phase 2
0.8616	High Similarity	NPD5402	Approved
0.8609	High Similarity	NPD1549	Phase 2
0.8491	Intermediate Similarity	NPD1934	Approved
0.8462	Intermediate Similarity	NPD1512	Approved
0.8452	Intermediate Similarity	NPD6559	Discontinued
0.8438	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.8365	Intermediate Similarity	NPD6599	Discontinued
0.8333	Intermediate Similarity	NPD3882	Suspended
0.8333	Intermediate Similarity	NPD1511	Approved
0.8323	Intermediate Similarity	NPD2801	Approved
0.8313	Intermediate Similarity	NPD7411	Suspended
0.8289	Intermediate Similarity	NPD1510	Phase 2
0.828	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.8272	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.8235	Intermediate Similarity	NPD2796	Approved
0.8221	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8125	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.8107	Intermediate Similarity	NPD3751	Discontinued
0.8084	Intermediate Similarity	NPD3787	Discontinued
0.807	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.8026	Intermediate Similarity	NPD1240	Approved
0.7988	Intermediate Similarity	NPD7819	Suspended
0.7922	Intermediate Similarity	NPD1607	Approved
0.7917	Intermediate Similarity	NPD6959	Discontinued
0.7911	Intermediate Similarity	NPD3750	Approved
0.7911	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7882	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7849	Intermediate Similarity	NPD7584	Approved
0.7845	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7829	Intermediate Similarity	NPD8312	Approved
0.7829	Intermediate Similarity	NPD8313	Approved
0.7791	Intermediate Similarity	NPD1653	Approved
0.7778	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7771	Intermediate Similarity	NPD8455	Phase 2
0.7771	Intermediate Similarity	NPD1551	Phase 2
0.7751	Intermediate Similarity	NPD5494	Approved
0.7738	Intermediate Similarity	NPD3749	Approved
0.7717	Intermediate Similarity	NPD6776	Approved
0.7717	Intermediate Similarity	NPD6779	Approved
0.7717	Intermediate Similarity	NPD6780	Approved
0.7717	Intermediate Similarity	NPD6781	Approved
0.7717	Intermediate Similarity	NPD6782	Approved
0.7717	Intermediate Similarity	NPD6777	Approved
0.7717	Intermediate Similarity	NPD6778	Approved
0.7688	Intermediate Similarity	NPD7435	Discontinued
0.7688	Intermediate Similarity	NPD4628	Phase 3
0.7679	Intermediate Similarity	NPD7768	Phase 2
0.7673	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7651	Intermediate Similarity	NPD1091	Approved
0.7644	Intermediate Similarity	NPD5844	Phase 1
0.7625	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7616	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7595	Intermediate Similarity	NPD3748	Approved
0.7572	Intermediate Similarity	NPD7784	Clinical (unspecified phase)
0.756	Intermediate Similarity	NPD1465	Phase 2
0.7558	Intermediate Similarity	NPD6232	Discontinued
0.7548	Intermediate Similarity	NPD6798	Discontinued
0.7529	Intermediate Similarity	NPD7473	Discontinued
0.7516	Intermediate Similarity	NPD1933	Approved
0.7515	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7514	Intermediate Similarity	NPD7685	Pre-registration
0.75	Intermediate Similarity	NPD7698	Approved
0.75	Intermediate Similarity	NPD7199	Phase 2
0.75	Intermediate Similarity	NPD6233	Phase 2
0.75	Intermediate Similarity	NPD7697	Approved
0.75	Intermediate Similarity	NPD7696	Phase 3
0.7485	Intermediate Similarity	NPD919	Approved
0.7484	Intermediate Similarity	NPD7033	Discontinued
0.746	Intermediate Similarity	NPD7871	Phase 2
0.746	Intermediate Similarity	NPD7870	Phase 2
0.7452	Intermediate Similarity	NPD1613	Approved
0.7452	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7451	Intermediate Similarity	NPD1203	Approved
0.7448	Intermediate Similarity	NPD7874	Approved
0.7448	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7446	Intermediate Similarity	NPD6534	Approved
0.7446	Intermediate Similarity	NPD6535	Approved
0.7435	Intermediate Similarity	NPD7585	Approved
0.7435	Intermediate Similarity	NPD7701	Phase 2
0.7423	Intermediate Similarity	NPD6190	Approved
0.7419	Intermediate Similarity	NPD6832	Phase 2
0.7417	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.741	Intermediate Similarity	NPD920	Approved
0.7407	Intermediate Similarity	NPD1652	Phase 2
0.7407	Intermediate Similarity	NPD2800	Approved
0.7399	Intermediate Similarity	NPD1247	Approved
0.7396	Intermediate Similarity	NPD8151	Discontinued
0.7394	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7386	Intermediate Similarity	NPD7228	Approved
0.7383	Intermediate Similarity	NPD1548	Phase 1
0.7382	Intermediate Similarity	NPD7583	Approved
0.7378	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7374	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.736	Intermediate Similarity	NPD5953	Discontinued
0.7358	Intermediate Similarity	NPD6651	Approved
0.7351	Intermediate Similarity	NPD4360	Phase 2
0.7351	Intermediate Similarity	NPD4363	Phase 3
0.7348	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7345	Intermediate Similarity	NPD7286	Phase 2
0.7329	Intermediate Similarity	NPD2935	Discontinued
0.7326	Intermediate Similarity	NPD7699	Phase 2
0.7326	Intermediate Similarity	NPD7700	Phase 2
0.7325	Intermediate Similarity	NPD2313	Discontinued
0.7321	Intermediate Similarity	NPD7458	Discontinued
0.732	Intermediate Similarity	NPD7801	Approved
0.732	Intermediate Similarity	NPD7783	Phase 2
0.732	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7314	Intermediate Similarity	NPD3926	Phase 2
0.7308	Intermediate Similarity	NPD4908	Phase 1
0.7301	Intermediate Similarity	NPD1243	Approved
0.7296	Intermediate Similarity	NPD5124	Phase 1
0.7296	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7296	Intermediate Similarity	NPD6355	Discontinued
0.7294	Intermediate Similarity	NPD37	Approved
0.729	Intermediate Similarity	NPD2798	Approved
0.7289	Intermediate Similarity	NPD2532	Approved
0.7289	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7289	Intermediate Similarity	NPD2534	Approved
0.7289	Intermediate Similarity	NPD2533	Approved
0.7284	Intermediate Similarity	NPD7266	Discontinued
0.7283	Intermediate Similarity	NPD6234	Discontinued
0.7277	Intermediate Similarity	NPD8320	Phase 1
0.7277	Intermediate Similarity	NPD8319	Approved
0.7273	Intermediate Similarity	NPD3225	Approved
0.7267	Intermediate Similarity	NPD4965	Approved
0.7267	Intermediate Similarity	NPD4967	Phase 2
0.7267	Intermediate Similarity	NPD4966	Approved
0.7263	Intermediate Similarity	NPD6823	Phase 2
0.7233	Intermediate Similarity	NPD943	Approved
0.7229	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7228	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7215	Intermediate Similarity	NPD3268	Approved
0.7215	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7213	Intermediate Similarity	NPD8434	Phase 2
0.7197	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.719	Intermediate Similarity	NPD422	Phase 1
0.719	Intermediate Similarity	NPD1610	Phase 2
0.7188	Intermediate Similarity	NPD4340	Discontinued
0.7178	Intermediate Similarity	NPD2344	Approved
0.717	Intermediate Similarity	NPD4062	Phase 3
0.716	Intermediate Similarity	NPD2799	Discontinued
0.7143	Intermediate Similarity	NPD9717	Approved
0.7135	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7134	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.712	Intermediate Similarity	NPD8150	Discontinued
0.7118	Intermediate Similarity	NPD3226	Approved
0.7117	Intermediate Similarity	NPD6100	Approved
0.7117	Intermediate Similarity	NPD6099	Approved
0.7115	Intermediate Similarity	NPD2797	Approved
0.7108	Intermediate Similarity	NPD3887	Approved
0.7108	Intermediate Similarity	NPD2354	Approved
0.7093	Intermediate Similarity	NPD6844	Discontinued
0.7081	Intermediate Similarity	NPD230	Phase 1
0.7079	Intermediate Similarity	NPD8155	Clinical (unspecified phase)
0.7055	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7044	Intermediate Similarity	NPD3027	Phase 3
0.7033	Intermediate Similarity	NPD7240	Approved
0.7024	Intermediate Similarity	NPD7390	Discontinued
0.7021	Intermediate Similarity	NPD6214	Clinical (unspecified phase)
0.7021	Intermediate Similarity	NPD6212	Phase 3
0.7021	Intermediate Similarity	NPD6213	Phase 3
0.7018	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7011	Intermediate Similarity	NPD4288	Approved
0.7006	Intermediate Similarity	NPD2309	Approved
0.6994	Remote Similarity	NPD7097	Phase 1
0.6988	Remote Similarity	NPD2654	Approved
0.6983	Remote Similarity	NPD2403	Approved
0.6982	Remote Similarity	NPD4662	Approved
0.6982	Remote Similarity	NPD4661	Approved
0.6975	Remote Similarity	NPD447	Suspended
0.6975	Remote Similarity	NPD1899	Clinical (unspecified phase)
0.697	Remote Similarity	NPD2346	Discontinued
0.6951	Remote Similarity	NPD4308	Phase 3
0.6947	Remote Similarity	NPD4361	Phase 2
0.6947	Remote Similarity	NPD4362	Clinical (unspecified phase)
0.6946	Remote Similarity	NPD6398	Clinical (unspecified phase)

Structure

CID78263 OpenBabel06191715412D 32 35 0 0 1 0 0 0 0 0999 V2000 3.4641 0.0000 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 4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -4.0000 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 5.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 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 0.5000 0.0000 C 0 0 2 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 -0.8660 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 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 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -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 1 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 6.0622 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 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 1.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 8 2 0 0 0 0 2 4 2 0 0 0 0 2 8 1 0 0 0 0 3 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 10 1 0 0 0 0 6 12 2 0 0 0 0 7 22 1 0 0 0 0 8 19 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 14 2 0 0 0 0 11 25 1 0 0 0 0 12 14 1 0 0 0 0 12 30 1 0 0 0 0 13 7 1 6 0 0 0 13 15 1 0 0 0 0 13 31 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 26 1 6 0 0 0 16 20 1 0 0 0 0 16 27 2 0 0 0 0 17 18 1 0 0 0 0 17 28 1 6 0 0 0 18 21 1 0 0 0 0 18 29 1 1 0 0 0 19 20 2 0 0 0 0 19 30 1 0 0 0 0 20 32 1 0 0 0 0 21 31 1 0 0 0 0 21 32 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	5282149
ChEMBL	CHEMBL453290
ZINC

Physicochemical Properties

Molecular Weight:	448.10
ALogP:	-4.4318
MLogP:	2.56
XLogP:	0.18
# Rotatable Bonds:	11
Polar Surface Area:	186.37
# H-Bond Aceptor:	7
# H-Bond Donor:	7
# Rings:	4
# Heavy Atoms:	32

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