Mrv2304 10232315362D          

 59 64  0  0  1  0            999 V2000
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    5.8657    2.9825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3136    2.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5600    2.7049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9136    3.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1290    4.0775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  1  0  0  0  0
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  8  9  2  0  0  0  0
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  6 10  1  0  0  0  0
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  4 12  1  0  0  0  0
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  3 14  1  0  0  0  0
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 34 58  1  0  0  0  0
 58 59  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003476

> <DATABASE_NAME>
drugbank

> <SMILES>
CC[C@H]1[C@@H](CC2=CN=CN2C)COC1=O.CC[C@H]1[C@@H](CC2=CN=CN2C)COC1=O.OC(=O)C1=CC2=C(C=CC=C2)C(CC2=C3C=CC=CC3=CC(C(O)=O)=C2O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C23H16O6.2C11H16N2O2/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;2*1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h1-10,24-25H,11H2,(H,26,27)(H,28,29);2*5,7-8,10H,3-4,6H2,1-2H3/t;2*8-,10-/m.00/s1

> <INCHI_KEY>
ZCECPEINCZVBPT-IWXKTIJTSA-N

> <FORMULA>
C45H48N4O10

> <MOLECULAR_WEIGHT>
804.897

> <EXACT_MASS>
804.337043762

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.005173665002981747

> <JCHEM_AVERAGE_POLARIZABILITY>
38.83474704604192

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis((3S,4R)-3-ethyl-4-[(1-methyl-1H-imidazol-5-yl)methyl]oxolan-2-one); 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid

> <JCHEM_LOGP>
6.052028528999998

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.98365710631998

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3815778946535318

> <JCHEM_PKA_STRONGEST_BASIC>
-6.224260579407842

> <JCHEM_POLAR_SURFACE_AREA>
115.06

> <JCHEM_REFRACTIVITY>
107.16979999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
pilocarpine pamoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003476

> <NAME>
Pilocarpine pamoate

> <DRUG_DRUGBANK_ID>
DB01085

> <DRUG_NAME>
Pilocarpine

> <CAS_NUMBER>
63036-94-2

> <UNII>
9O3667EIIX

$$$$