Mrv1652312081619462D          

 46 49  0  0  0  0            999 V2000
   -0.2057    2.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9202    1.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9202    1.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6347    0.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3492    1.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3492    1.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6347    2.3121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0636    2.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0636    0.6621    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3458    1.4374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5333    0.0302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8155   -0.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6280   -0.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1583   -0.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8761    0.5189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5131   -1.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2411   -1.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6347   -0.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3492   -0.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3492   -1.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6347   -1.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9202   -1.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9202   -0.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2057   -1.8129    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.2057   -2.6379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5087   -1.4004    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2057    0.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2057   -0.1629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5087    1.0746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2232    0.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9377    1.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6521    0.6621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3666    1.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0811    0.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7956    1.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5100    0.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5100   -0.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7956   -0.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0811   -0.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6521   -0.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3666   -0.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3666   -1.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6521   -1.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9377   -1.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9377   -0.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5136    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
  3 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
 32 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 40 45  1  0  0  0  0
M  CHG  2  24   1  26  -1
M  END
> <DATABASE_ID>
DBSALT001268

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CC1=C(C(C2=CC=CC(=C2)[N+]([O-])=O)C(=C(C)N1)P1(=O)OCC(C)(C)CO1)C(=O)OCCN(CC1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H38N3O7P.ClH/c1-24-30(33(38)42-19-18-36(28-15-9-6-10-16-28)21-26-12-7-5-8-13-26)31(27-14-11-17-29(20-27)37(39)40)32(25(2)35-24)45(41)43-22-34(3,4)23-44-45;/h5-17,20,31,35H,18-19,21-23H2,1-4H3;1H

> <INCHI_KEY>
OXVTXPCIJDYQIS-UHFFFAOYSA-N

> <FORMULA>
C34H39ClN3O7P

> <MOLECULAR_WEIGHT>
668.12

> <EXACT_MASS>
667.2214153

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
64.89002395957937

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[benzyl(phenyl)amino]ethyl 5-(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate hydrochloride

> <ALOGPS_LOGP>
5.35

> <JCHEM_LOGP>
5.443370372000003

> <ALOGPS_LOGS>
-6.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.490358417518895

> <JCHEM_PKA_STRONGEST_BASIC>
2.3323812981454655

> <JCHEM_POLAR_SURFACE_AREA>
120.24000000000001

> <JCHEM_REFRACTIVITY>
175.40009999999987

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.48e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[benzyl(phenyl)amino]ethyl 5-(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001268

> <NAME>
Efonidipine hydrochloride

> <DRUG_DRUGBANK_ID>
DB09235

> <DRUG_NAME>
Efonidipine

> <CAS_NUMBER>
111011-53-1

> <UNII>
3BR983K69O

$$$$