Mrv1572004221604202D          

 35 36  0  0  1  0            999 V2000
   -2.3858    2.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9568    1.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3858    1.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6713   -3.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9568   -3.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3858   -3.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9568   -2.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3858   -2.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6713   -1.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9568   -1.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2193   -1.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9730   -0.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4923    0.7332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2728    0.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2424    1.0107    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6713   -2.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9568   -0.2268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9402    1.3463    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4721    1.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1118    2.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6713    0.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0798    0.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2424    0.1857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1866    1.0107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4721    2.2482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8964    2.4082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4987    2.7053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3858   -0.2268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6713    1.0107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673   -0.6958    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8867   -0.1528    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9766    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2424    1.8357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6713   -0.6393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991    1.8654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 15  2  1  1  0  0  0
 16  7  2  0  0  0  0
 16  8  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18 13  1  0  0  0  0
 19 15  1  0  0  0  0
 18 20  1  6  0  0  0
 21 17  1  0  0  0  0
 22 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23 15  1  0  0  0  0
 17 23  1  6  0  0  0
 24 14  1  0  0  0  0
 24 18  1  0  0  0  0
 24 19  1  0  0  0  0
 25 19  2  0  0  0  0
 26 20  2  0  0  0  0
 27 20  1  0  0  0  0
 28 21  2  0  0  0  0
 29  3  1  0  0  0  0
 29 21  1  0  0  0  0
 30 11  1  0  0  0  0
 30 22  1  0  0  0  0
 31 12  1  0  0  0  0
 31 22  1  0  0  0  0
 15 33  1  6  0  0  0
 17 34  1  6  0  0  0
 18 35  1  1  0  0  0
M  END
> <DATABASE_ID>
DBSALT001443

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.[H][C@@](C)(N[C@@]([H])(CCC1=CC=CC=C1)C(=O)OCC)C(=O)N1CC2(C[C@@]1([H])C(O)=O)SCCS2

> <INCHI_IDENTIFIER>
InChI=1S/C22H30N2O5S2.ClH/c1-3-29-21(28)17(10-9-16-7-5-4-6-8-16)23-15(2)19(25)24-14-22(30-11-12-31-22)13-18(24)20(26)27;/h4-8,15,17-18,23H,3,9-14H2,1-2H3,(H,26,27);1H/t15-,17-,18-;/m0./s1

> <INCHI_KEY>
CLDOLNORSLLQDI-OOAIBONUSA-N

> <FORMULA>
C22H31ClN2O5S2

> <MOLECULAR_WEIGHT>
503.07

> <EXACT_MASS>
502.1362922

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
49.194147573605974

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8S)-7-[(2S)-2-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid hydrochloride

> <ALOGPS_LOGP>
1.79

> <JCHEM_LOGP>
1.6036345915656918

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6249575075648437

> <JCHEM_PKA_STRONGEST_BASIC>
5.199901730998292

> <JCHEM_POLAR_SURFACE_AREA>
95.94000000000001

> <JCHEM_REFRACTIVITY>
121.93959999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
spirapril hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001443

> <NAME>
Spirapril hydrochloride

> <DRUG_DRUGBANK_ID>
DB01348

> <DRUG_NAME>
Spirapril

> <CAS_NUMBER>
94841-17-5

> <UNII>
OCC25LM897

$$$$