153994
  -OEChem-10051720443D

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    2.3481   -3.5713   -0.0220 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9857    2.6218   -0.0774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2104   -1.7419    1.6739 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5520    1.8520    2.0628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7750   -2.2837   -0.5048 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1358    2.0692    0.8433 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0769    0.9456   -1.1709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1315    2.0575   -0.6844 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3888    0.1255    0.4372 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0343    1.6122    0.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8373   -0.1761    0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4474   -0.6934   -0.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8946    2.4953   -0.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6227    0.7727   -0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2530    2.0307    0.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6305    3.9635   -0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0368    0.5682   -0.9904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3355   -1.5278    0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4065   -1.6421    0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4439   -0.4827   -1.7775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2642   -2.3798   -0.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4137   -1.2201   -2.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2678   -2.1687   -2.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2829    3.0993    0.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6561   -3.0245    2.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3223    0.0505    0.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2379   -0.7344   -0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4525    1.0522   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0625   -1.7837    0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3216   -0.0888    1.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7456    2.7420   -1.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5256    4.5482   -0.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8335    4.3484    0.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3656    4.1615   -1.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0822    0.6413   -2.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4585   -0.3967   -0.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6912    1.3389   -0.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0953    0.2486   -2.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4173   -1.0552   -3.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9302   -2.7333   -2.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1650    3.8757    1.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7624    3.5603   -0.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5069   -3.0732    3.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0676   -3.8173    1.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7213   -3.1533    1.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598   -0.6277    1.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9430    0.5857    1.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406   -1.2306   -0.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9099   -0.0425   -0.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4155   -2.5088    1.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6991   -2.3265   -0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7068   -1.3179    1.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 22  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB04920

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(Cl)=C1Cl)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C21H23Cl2NO6/c1-5-7-15(25)29-10-30-21(27)17-12(3)24-11(2)16(20(26)28-4)18(17)13-8-6-9-14(22)19(13)23/h6,8-9,18,24H,5,7,10H2,1-4H3

> <INCHI_KEY>
KPBZROQVTHLCDU-UHFFFAOYSA-N

> <FORMULA>
C21H23Cl2NO6

> <MOLECULAR_WEIGHT>
456.316

> <EXACT_MASS>
455.090242887

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.1278278209643556e-10

> <JCHEM_AVERAGE_POLARIZABILITY>
45.136788737203915

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 5-{[(butanoyloxy)methoxy]carbonyl}-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate

> <ALOGPS_LOGP>
4.98

> <JCHEM_LOGP>
4.089828297666668

> <ALOGPS_LOGS>
-5.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.947757196502838

> <JCHEM_PKA_STRONGEST_BASIC>
-6.537082721439485

> <JCHEM_POLAR_SURFACE_AREA>
90.93

> <JCHEM_REFRACTIVITY>
113.9308

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.67e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$