Mrv0541 03241314462D          

 30 31  0  0  0  0            999 V2000
    6.0696    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3552    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3552   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0696   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7841   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7841    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5810    0.8617    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.5810   -0.3903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0696   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3552   -1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9262   -1.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2118   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407   -0.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3552   -2.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0696   -3.0643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7841   -2.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7841   -1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7718   -3.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3675   -3.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4986   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2130   -1.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9275   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6420   -1.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3565   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0709   -1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7854   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4999   -1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3565   -0.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5134   -0.9134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  2  0  0  0  0
 10 15  2  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 25 29  2  0  0  0  0
 21 30  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04920

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB04920

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Clevidipine

> <SYNONYMS>
Clevidipine; Clevidipine butyrate; Clevidipino

> <PRODUCTS>
Cleviprex

$$$$