Mrv1909 08172021372D          

 43 45  0  0  0  0            999 V2000
   -1.3223   -1.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0440   -0.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7857   -1.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4994   -0.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4994    0.1515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2291   -1.1084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9588   -0.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6885   -1.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7857   -1.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0560   -2.3724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3383   -1.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5966   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5034   -2.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1573   -1.9339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9588   -2.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6526   -1.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3823   -2.2928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0321    0.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2984    1.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5806    0.6977    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3144    1.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0161    2.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7578    1.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7578    1.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6405   -0.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6405   -0.1355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0413   -1.1802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7550   -0.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7395   -0.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7395   -1.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4208   -1.7784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1021   -1.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1021   -0.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4134   -0.2472    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6206   -1.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3823   -0.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3823   -1.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4093    0.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7235    0.9369    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0377    0.5462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7196    1.7264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0377    1.3316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0536   -0.2033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  3  2  0  0  0  0
  9 10  1  0  0  0  0
 11  1  2  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  0  0  0  0
 13  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
  2 18  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 19  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 18  1  0  0  0  0
 23 24  2  0  0  0  0
 25  1  1  0  0  0  0
 26 25  2  0  0  0  0
 27 25  1  0  0  0  0
 28 27  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
 29 34  1  0  0  0  0
 34 33  1  0  0  0  0
 31 35  1  1  0  0  0
 34 35  1  1  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 34 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 39 42  2  0  0  0  0
 29 43  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002979

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1(C)[C@@H]2CC[C@@]1(CS(O)(=O)=O)C(=O)C2.CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=C(Cl)C=CC=C1)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C20H25ClN2O5.C10H16O4S/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;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h5-8,17,23H,4,9-11,22H2,1-3H3;7H,3-6H2,1-2H3,(H,12,13,14)/t;7-,10-/m.1/s1

> <INCHI_KEY>
UXKMFEPPKJZDAR-STOWLHSFSA-N

> <FORMULA>
C30H41ClN2O9S

> <MOLECULAR_WEIGHT>
641.17

> <EXACT_MASS>
640.2221298

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9964289213377145

> <JCHEM_AVERAGE_POLARIZABILITY>
42.12149119857963

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-ethyl 5-methyl 2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate; [(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl]methanesulfonic acid

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
1.6355954516666678

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.623332650913934

> <JCHEM_PKA_STRONGEST_BASIC>
9.445646907834757

> <JCHEM_POLAR_SURFACE_AREA>
99.88000000000001

> <JCHEM_REFRACTIVITY>
108.63810000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002979

> <NAME>
Amlodipine camsylate

> <DRUG_DRUGBANK_ID>
DB00381

> <DRUG_NAME>
Amlodipine

> <CAS_NUMBER>
652969-01-2

> <UNII>
0V8DBY3260

$$$$