Mrv0541 08311312032D          

 29 31  0  0  0  0            999 V2000
    6.6536   -1.7767    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9885   -1.7767    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7592    1.3989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0389    0.5590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8829    1.3989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9922    1.7214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1483    2.5613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9086   -0.0222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1182    1.2265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3211   -1.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9885   -0.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7336   -0.0222    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6536   -0.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4236    0.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9086   -2.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7336   -2.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2185    0.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6032    0.5590    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2977    1.1402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2675   -0.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9621    0.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1416    0.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8128    1.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8060   -0.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9856   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2910   -1.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9554   -1.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1349   -1.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3 14  2  0  0  0  0
  4 17  1  0  0  0  0
  5 17  2  0  0  0  0
  6 23  1  0  0  0  0
  7 23  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 18  9  1  6  0  0  0
 19  9  1  1  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 12 17  1  6  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 23  1  0  0  0  0
 21 22  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
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01142

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H26N2O5S2/c1-13(21-15(18(24)25)8-7-14-5-3-2-4-6-14)17(23)22-12-20(28-9-10-29-20)11-16(22)19(26)27/h2-6,13,15-16,21H,7-12H2,1H3,(H,24,25)(H,26,27)/t13-,15-,16-/m0/s1

> <INCHI_KEY>
FMMDBLMCSDRUPA-BPUTZDHNSA-N

> <FORMULA>
C20H26N2O5S2

> <MOLECULAR_WEIGHT>
438.561

> <EXACT_MASS>
438.128313332

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0047767460740415

> <JCHEM_AVERAGE_POLARIZABILITY>
44.772514514152675

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(8S)-7-[(2S)-2-{[(1S)-1-carboxy-3-phenylpropyl]amino}propanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid

> <ALOGPS_LOGP>
0.90

> <JCHEM_LOGP>
0.07290073816379596

> <ALOGPS_LOGS>
-4.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.855405161505546

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.959357465395992

> <JCHEM_PKA_STRONGEST_BASIC>
7.787451809935477

> <JCHEM_POLAR_SURFACE_AREA>
106.93999999999998

> <JCHEM_REFRACTIVITY>
112.42190000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01142

> <NAME>
Spiraprilat

> <UNII>
QS56V5Y7EC

$$$$