14271877
  -OEChem-12231918023D

 51 52  0     0  0  0  0  0  0999 V2000
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    3.4734   -0.9148   -0.0533 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4660    1.7940   -0.1915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9517   -1.8232   -1.4943 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0412    1.7783    2.0709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6373   -2.0553    0.6909 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8539   -2.4852    0.6041 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0282   -0.4649   -0.8871 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8790   -0.3006    0.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4607   -0.1029    0.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3530   -1.5892    0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2783   -1.2184    0.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7783    0.8332    0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4542   -2.6381    0.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7274   -1.0745    1.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0039    1.2309    0.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8998   -4.0469    0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9778    1.5084   -0.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4537    1.2433    1.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7508   -1.8459   -0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8625   -0.7734    0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8530    2.5934   -0.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3287    2.3283    1.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5282    3.0033    0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5996   -0.6302   -1.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0264    3.1071   -0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4799    3.5605   -1.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2883   -2.0612   -1.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0650   -1.9853    1.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9119   -0.2406    1.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6798   -4.3242    0.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0667   -4.7456    0.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2780   -4.1766   -0.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3116    0.7298    2.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0254    0.1147    0.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2236   -1.6557    0.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0202    3.1307   -1.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8546    2.6475    2.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2094    3.8481    0.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2090    0.2324   -1.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4160   -1.5093   -1.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2676    3.7960    0.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8810    3.0837    0.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2245    2.8684   -1.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6380    3.5695   -2.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9149    4.5628   -1.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5087   -0.4221   -1.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3979   -1.2825   -0.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6206   -3.0562   -1.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9604   -1.2899   -1.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2897   -2.0133   -3.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 15  1  0  0  0  0
  2 21  1  0  0  0  0
  3 16  1  0  0  0  0
  3 26  1  0  0  0  0
  4 20  1  0  0  0  0
  4 28  1  0  0  0  0
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  6 20  2  0  0  0  0
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  7 14  1  0  0  0  0
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  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
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 13 19  2  0  0  0  0
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 19 34  1  0  0  0  0
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 26 42  1  0  0  0  0
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 28 51  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02937

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOC(=O)C1=C(C2=CC=CC=C2Cl)C(C(=O)OC)=C(C)N=C1COCCN

> <INCHI_IDENTIFIER>
InChI=1S/C20H23ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8H,4,9-11,22H2,1-3H3

> <INCHI_KEY>
APZSGEHAFPIYQZ-UHFFFAOYSA-N

> <FORMULA>
C20H23ClN2O5

> <MOLECULAR_WEIGHT>
406.86

> <EXACT_MASS>
406.1295495

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.99847404939233

> <JCHEM_AVERAGE_POLARIZABILITY>
42.05612481956556

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-ethyl 5-methyl 2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-6-methylpyridine-3,5-dicarboxylate

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
2.6622402969999994

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.445633546943697

> <JCHEM_POLAR_SURFACE_AREA>
100.74

> <JCHEM_REFRACTIVITY>
106.22749999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-ethyl 5-methyl 2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-6-methylpyridine-3,5-dicarboxylate

> <JCHEM_VEBER_RULE>
0

$$$$