4934
  -OEChem-10051719233D

 57 59  0     0  0  0  0  0  0999 V2000
   -0.6271    0.8245    0.9147 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9773   -0.6459   -0.7646 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2010    0.3572   -1.1907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0597    0.1613   -0.3161 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.9247   -1.1030   -0.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8239    1.2030    0.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7458   -0.1438    0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8761    0.7195   -1.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2098   -2.1121   -1.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2869   -0.7155   -0.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0087    2.4859    0.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0587    0.6354    1.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9090    1.1195    0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6174    0.1798    0.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3348    0.4558    0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0233   -1.2592    0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6891    1.1364    0.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1574   -1.5858   -0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7864    0.6763   -0.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2611   -2.2932    1.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5946    2.5049    0.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5160   -2.9222   -0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7652    1.5686   -0.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6235   -3.6270    0.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5754    3.3943    0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7489   -3.9411    0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6590    2.9264   -0.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0114   -1.5493    0.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7650    1.4427    0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8566   -0.6301    1.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2035   -0.8532   -0.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8365    0.9825   -2.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2826    1.6289   -1.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3348   -0.0005   -2.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8019   -3.0377   -1.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1454   -1.8256   -2.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2259   -2.4191   -0.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8669   -1.6413   -1.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2913   -0.2664   -1.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9006   -0.1213   -0.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7868    3.2711    0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6161    2.7454    1.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3965    2.8215   -0.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5804    1.3965    2.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1472    0.4135    2.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7189   -0.2339    1.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7391    1.6556   -0.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1773    1.7725    1.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4801    0.3388    1.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3768   -2.0641    1.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7527    2.8860    1.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3950   -3.1753   -0.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6156    1.2108   -1.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0257   -4.4202    1.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4922    4.4520    0.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0296   -4.9792    0.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4214    3.6189   -0.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 28  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 29  1  0  0  0  0
  7 13  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 12 46  1  0  0  0  0
 13 47  1  0  0  0  0
 13 48  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 49  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 19  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  2  0  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 20 50  1  0  0  0  0
 21 25  1  0  0  0  0
 21 51  1  0  0  0  0
 22 26  1  0  0  0  0
 22 52  1  0  0  0  0
 23 27  1  0  0  0  0
 23 53  1  0  0  0  0
 24 26  2  0  0  0  0
 24 54  1  0  0  0  0
 25 27  2  0  0  0  0
 25 55  1  0  0  0  0
 26 56  1  0  0  0  0
 27 57  1  0  0  0  0
M  CHG  1   4   1
M  END
> <DATABASE_ID>
DB00782

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VVWYOYDLCMFIEM-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CC(C)[N+](C)(CCOC(=O)C1C2=CC=CC=C2OC2=CC=CC=C12)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C23H30NO3/c1-16(2)24(5,17(3)4)14-15-26-23(25)22-18-10-6-8-12-20(18)27-21-13-9-7-11-19(21)22/h6-13,16-17,22H,14-15H2,1-5H3/q+1

> <INCHI_KEY>
VVWYOYDLCMFIEM-UHFFFAOYSA-N

> <FORMULA>
C23H30NO3

> <MOLECULAR_WEIGHT>
368.4892

> <EXACT_MASS>
368.222568831

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999999999960266

> <JCHEM_AVERAGE_POLARIZABILITY>
40.86703349252674

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methylbis(propan-2-yl)[2-(9H-xanthene-9-carbonyloxy)ethyl]azanium

> <ALOGPS_LOGP>
2.66

> <JCHEM_LOGP>
0.3637936438615875

> <ALOGPS_LOGS>
-6.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.628290035591142

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7084591113697023

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
119.25450000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.22e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$