Mrv0541 08221314512D          

 41 43  0  0  0  0            999 V2000
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   -2.2006   -3.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8007    2.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5152    0.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4861   -0.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2006   -0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0572    2.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7716    1.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0572   -0.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7716   -1.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3718    2.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3718    0.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7716   -0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6573    1.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6573    0.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0572    0.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2006   -1.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4861   -2.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0863    1.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0863    0.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7716    0.8415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9150   -2.0460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4861   -2.8710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8007    2.0790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8007    0.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6622   -2.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3767   -0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2332   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6622    0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9477   -1.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3767   -1.3406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5188   -0.5156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2332   -1.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3767    2.7844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2017    1.9594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3767    1.9594    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  8  7  2  0  0  0  0
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M  END
> <DATABASE_ID>
DBSALT000784

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(O)C(C=O)=C(COP(O)(O)=O)C=N1.COC1=C(OC)C=C(CC2=NC=CC3=CC(OC)=C(OC)C=C23)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H21NO4.C8H10NO6P/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16;1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h5-8,10-12H,9H2,1-4H3;2-3,11H,4H2,1H3,(H2,12,13,14)

> <INCHI_KEY>
VTJFMXLVZKZSGE-UHFFFAOYSA-N

> <FORMULA>
C28H31N2O10P

> <MOLECULAR_WEIGHT>
586.5269

> <EXACT_MASS>
586.171631734

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.09596589979257059

> <JCHEM_AVERAGE_POLARIZABILITY>
36.29708294998585

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline; [(4-formyl-5-hydroxy-6-methylpyridin-3-yl)methoxy]phosphonic acid

> <ALOGPS_LOGP>
4.19

> <JCHEM_LOGP>
3.0800750716666663

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.025932127285557

> <JCHEM_POLAR_SURFACE_AREA>
49.81

> <JCHEM_REFRACTIVITY>
95.51749999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000784

> <NAME>
Papaverine codecarboxylate

> <DRUG_DRUGBANK_ID>
DB01113

> <DRUG_NAME>
Papaverine

> <CAS_NUMBER>
56896-69-6

> <UNII>
3RX65N0VN7

$$$$