486953
  -OEChem-10051720543D

 52 53  0     1  0  0  0  0  0999 V2000
    2.3563   -0.6887    2.2425 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3375    2.1941   -1.0780 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2285    1.0983    0.5578 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.2590   -2.4676    1.3135 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0060   -0.7558   -0.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2802   -2.2060   -0.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8762   -0.2168    0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7330    0.0956   -1.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3690   -3.0093    0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2554   -2.7278   -1.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5631   -1.1295    1.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8278    0.8956   -0.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647    1.7551   -0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1905   -4.4963    0.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9992    1.8315    1.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5493   -3.1241   -2.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5311    1.5793   -0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6836    0.2901    0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9821    2.2390   -1.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7032    1.0353    0.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0016    2.9842   -0.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8622    2.3823    0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6243    0.3917    1.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7215    2.0498   -0.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1344   -0.4317   -2.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0194    0.7804   -1.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7696   -3.6131   -1.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0913   -2.0522   -1.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8186    2.8219   -0.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9070    1.3534   -1.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7159   -3.1038    1.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3408   -4.7311    1.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1674   -4.9927    0.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3578   -4.9508   -0.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1996    1.3742    2.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6881    2.8591    1.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9046    1.8729    2.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2734   -3.5117   -3.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1924   -3.9106   -2.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0343   -2.2781   -3.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7840    0.5138   -0.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7488    2.0371    0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5878   -0.7586    0.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3196    2.7209   -1.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1250    4.0332   -0.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6513    2.9747    0.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5746    0.9317    1.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8603   -0.6346    1.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1618    0.3716    2.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2908    2.5391   -1.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9998    0.9919   -0.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9683    2.5299    0.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 17  1  0  0  0  0
  2 24  1  0  0  0  0
  3  7  1  0  0  0  0
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  4 31  1  0  0  0  0
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  6 10  1  0  0  0  0
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  8 12  1  0  0  0  0
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  9 14  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB07018

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC1=C(C)NC(=O)C(N(C)CCOC)=C1CC1=CC=CC(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H28N2O2/c1-6-17-15(3)21-20(23)19(22(4)10-11-24-5)18(17)13-16-9-7-8-14(2)12-16/h7-9,12H,6,10-11,13H2,1-5H3,(H,21,23)

> <INCHI_KEY>
USWKTQVAABDFSY-UHFFFAOYSA-N

> <FORMULA>
C20H28N2O2

> <MOLECULAR_WEIGHT>
328.4485

> <EXACT_MASS>
328.21507815

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0027793065063790017

> <JCHEM_AVERAGE_POLARIZABILITY>
37.89372226521477

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-ethyl-3-[(2-methoxyethyl)(methyl)amino]-6-methyl-4-[(3-methylphenyl)methyl]-1,2-dihydropyridin-2-one

> <ALOGPS_LOGP>
3.18

> <JCHEM_LOGP>
3.1266674103333347

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.818003500586624

> <JCHEM_PKA_STRONGEST_BASIC>
4.447521291586622

> <JCHEM_POLAR_SURFACE_AREA>
41.57000000000001

> <JCHEM_REFRACTIVITY>
101.5043

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$