17036
  -OEChem-10051719363D

 49 50  0     0  0  0  0  0  0999 V2000
    0.5001    0.5382    1.5844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6068    0.1832   -0.0180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3556    1.6002   -1.3275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2373    0.4404   -0.6002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7704    0.0942    0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7376   -1.4348    0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1253    0.6279   -0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4296    0.7356   -0.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3094   -2.0447   -0.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1216    0.8094    0.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1372   -2.1412    1.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2944    0.9057   -1.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4715    1.9501    1.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7948    0.6730   -0.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9878   -0.0453   -0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2793   -3.4384   -1.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3562    1.2961    0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1071   -3.5350    1.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5290    1.3923   -1.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6782   -4.1835    0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5598    1.5875   -1.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1856    2.3722    3.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3706    1.8824   -0.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3803   -0.2655   -0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0069   -1.4844   -1.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9975    0.5665    1.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4831   -1.6573    2.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5412    0.7075   -2.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4009    2.4387    1.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3418    2.3930    1.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7524    0.4937   -1.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8248    1.7504   -0.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9736    0.0783    1.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8765   -1.1218   -0.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0518   -3.9437   -1.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1613    1.4419    0.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4199   -4.1154    2.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6930    1.6049   -3.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6560   -5.2687    0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5226    1.9617   -1.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9635    1.9991    3.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7645    1.9506    3.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1391    3.4617    3.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6952    2.4511   -1.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2104    2.1762    0.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3759    2.2162   -0.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3131    0.0540   -0.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4693   -0.0960    1.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2948   -1.3440   -0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3  8  2  0  0  0  0
  4 15  1  0  0  0  0
  4 23  1  0  0  0  0
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 24 49  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01461

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOC(C(=O)OCCN(C)C)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H25NO3/c1-4-24-20(17-11-7-5-8-12-17,18-13-9-6-10-14-18)19(22)23-16-15-21(2)3/h5-14H,4,15-16H2,1-3H3

> <INCHI_KEY>
RHUWRJWFHUKVED-UHFFFAOYSA-N

> <FORMULA>
C20H25NO3

> <MOLECULAR_WEIGHT>
327.4174

> <EXACT_MASS>
327.183443671

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9632082803406317

> <JCHEM_AVERAGE_POLARIZABILITY>
36.51338597252774

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(dimethylamino)ethyl 2-ethoxy-2,2-diphenylacetate

> <ALOGPS_LOGP>
3.43

> <JCHEM_LOGP>
3.722020124666666

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.417970119935502

> <JCHEM_POLAR_SURFACE_AREA>
38.77

> <JCHEM_REFRACTIVITY>
95.77010000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$