Mrv1909 09202120342D          

 66 68  0  0  0  0            999 V2000
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    5.7158   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.4437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -2.2687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.0013    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579    2.2687    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.7158    2.2687    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158    1.4437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.0312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302    2.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   -2.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB00646

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\C=C\C=C\C=C\C=C\CC\C=C\C=C\[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@](O)(C[C@H](O)[C@H]1C(O)=O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C47H75NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-36(53)35(52)20-19-31(49)21-32(50)22-33(51)23-39(55)62-29(3)28(2)42(27)56/h5-6,8,10-18,27-38,40-44,46,49-54,56-58,61H,7,9,19-26,48H2,1-4H3,(H,59,60)/b6-5+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29-,30+,31+,32+,33+,34-,35+,36+,37-,38-,40+,41-,42+,43+,44-,46-,47+/m0/s1

> <INCHI_KEY>
VQOXZBDYSJBXMA-NQTDYLQESA-N

> <FORMULA>
C47H75NO17

> <MOLECULAR_WEIGHT>
926.107

> <EXACT_MASS>
925.503499959

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
140

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.007124498018960783

> <JCHEM_AVERAGE_POLARIZABILITY>
100.62044926518459

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,4R,7R,9R,11R,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E,33R,35S,36R,37S)-33-{[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxylic acid

> <ALOGPS_LOGP>
-3.13

> <JCHEM_LOGP>
-1.9383262757226232

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.822025287679976

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6115930896008326

> <JCHEM_PKA_STRONGEST_BASIC>
9.113091044951755

> <JCHEM_POLAR_SURFACE_AREA>
319.61

> <JCHEM_REFRACTIVITY>
243.55390000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3S,4R,5S)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[({[(2S,3S,4R,5S)-2-[({[(2S,3S,4R,5S)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[({[(2R,3R,4S,5R)-2-[({[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[({[(2R,3S,5R)-2-[({[(2R,3S,5R)-2-[({[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[({[(2R,3S,5R)-2-[({[(2R,3S,5R)-2-[({[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[({[(2R,3S,5R)-2-[({[(2R,3S,5R)-2-[({[(2R,3S,5R)-2-[({[(2R,3R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[({[(2R,3R,4S,5R)-2-[({[(2R,3R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[({[(2R,3R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[({[(2R,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]sulfanyl(hydroxy)phosphoryl}oxy)methyl]-4-(2-methoxyethoxy)oxolan-3-yl]sulfanyl(hydroxy)phosphoryl}oxy)methyl]-4-(2-methoxyethoxy)oxolan-3-yl]sulfanyl(hydroxy)phosphoryl}oxy)methyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-3-yl]sulfanyl(hydroxy)phosphoryl}oxy)methyl]-4-(2-methoxyethoxy)oxolan-3-yl]sulfanyl(hydroxy)phosphoryl}oxy)methyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]sulfanyl(hydroxy)phosphoryl}oxy)methyl]-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-3-yl]sulfanyl(hydroxy)phosphoryl}oxy)methyl]-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-3-yl]sulfanyl(hydroxy)phosphoryl}oxy)methyl]oxolan-3-yl]sulfanyl(hydroxy)phosphoryl}oxy)methyl]-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-3-yl]sulfanyl(hydroxy)phosphoryl}oxy)methyl]-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-3-yl]sulfanyl(hydroxy)phosphoryl}oxy)methyl]oxolan-3-yl]sulfanyl(hydroxy)phosphoryl}oxy)methyl]-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-3-yl]sulfanyl(hydroxy)phosphoryl}oxy)methyl]-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-3-yl]sulfanyl(hydroxy)phosphoryl}oxy)methyl]oxolan-3-yl]sulfanyl(hydroxy)phosphoryl}oxy)methyl]-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl]sulfanyl(hydroxy)phosphoryl}oxy)methyl]-4-(2-methoxyethoxy)oxolan-3-yl]sulfanyl(hydroxy)phosphoryl}oxy)methyl]-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl]sulfanyl(hydroxy)phosphoryl}oxy)methyl]-4-(2-methoxyethoxy)oxolan-3-yl]sulfanyl([(2S,3S,4S,5S)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00646

> <SECONDARY_ACCESSION_NUMBERS>
APRD01146

> <DRUG_GROUPS>
approved; vet_approved

> <GENERIC_NAME>
Nystatin

> <SYNONYMS>
Nistatina; NYS; Nystatin; Nystatine; Nystatinum

> <PRODUCTS>
Candistatin Topical Powder - 100000 Unit/g; Dom-nystatin Suspension; FIRST BXN Mouthwash; FIRST Dukes Mouthwash Compounding; FIRST Marys Mouthwash Compounding; Flagystatin; Ftp-nystatin; Jamp-nystatin Oral Suspension USP; Kenacomb Cream; Kenacomb Mild Cream; Kenacomb Mild Ointment; Kenacomb Ointment; Kenacomb Ont; Klayesta; Lidecomb Cream; Mecomb Crm 0.1%; Mestatin; Mycolog-II; Mycostatin; Mycostatin Crm 100000unit/gm; Mycostatin Ont 100000iu/gm; Mycostatin Oral Suspension 100000iu; Mycostatin Oral Tab 500000iu; Mycostatin Topical Pwr 100,000units/gm; Mycostatin Vaginal Crm 25000unit; Nadostine Crm 100000iu/gm; Nadostine Ont 100000iu/gm; Nadostine Sus 100000iu/ml; Nadostine Tab 100000unit; Nadostine Tab 500000unit; Nilstat 25000units/g; Nilstat Oral Dps 100000iu/ml; Nilstat Orl Tab 500000unit; Nilstat Sucrose-free; Nilstat Top Crm 100000unit/gm; Nilstat Top Ont 100000unit/gm; Nilstat Vag Crm 100000unit/gm; Nilstat Vag Tab 100000unit; Nyaderm; Nyaderm Ont 100000unit/gm; Nyaderm Oral Sus 100000unit/ml USP; Nyamyc; Nyata; Nyata Nystatin Powder; Nystatin; Nystatin Cream; Nystatin Oral Suspension; Nystatin Topical Powder; Nystatin and Triamcinolone; Nystatin and Triamcinolone Acetonide; Nystatin and triamcinolone acetonide; Nystop; PHL-nystatin Suspension 100000 Unit/ml; PMS-nystatin Suspension 100000 Unit/ml; Pedi-Dri; Pediaderm AF; Ratio-nystatin; Teva-nystatin; Teva-triacomb; Theraderm Cream; Viaderm Kc Crm; Viaderm Kc Ont

> <INTERNATIONAL_BRANDS>
Adiclair; Afunginal; Biofanal; Candacide; Candermil; Candex; Candidias; Candistat; Candistin; Canstat; Cazetin; Diaper NZ; Dipni; Enystin; Fukangning; Fungatin; Fungicidin Leciva; Fungistin; Fungostatin; Funistatin; Gynostatin; Kandistatin; Kenalon; Lederlind; Ledernyst; Lystin; Nilstat; Nyaderm; Nystan

> <SALTS>
Nystatin dihydrate

$$$$