Mrv0541 06231403282D          

 32 34  0  0  0  0            999 V2000
    1.8832    0.8598    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7020    1.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0353   -0.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1423    1.2536    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9748    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3804    0.7974    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4855   -0.5985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3977    0.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7547    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0393    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6785   -0.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8325   -1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1833    0.1111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2534   -1.2885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6825   -1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5029   -0.2866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0567   -0.6686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0373   -2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2125    0.1189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9416   -0.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2125    0.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6629    0.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9143    1.3667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5029    1.3667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3726   -0.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5928    0.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3726   -1.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1017    0.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3024    1.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1017   -1.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7996   -0.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7996   -1.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
 11 14  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  1  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  1  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08836

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CS[C@@H](CN(CC(O)=O)C1=O)C1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C23H28N2O5S2/c1-2-30-23(29)17(11-10-16-7-4-3-5-8-16)24-18-15-32-20(19-9-6-12-31-19)13-25(22(18)28)14-21(26)27/h3-9,12,17-18,20,24H,2,10-11,13-15H2,1H3,(H,26,27)/t17-,18-,20-/m0/s1

> <INCHI_KEY>
FIQOFIRCTOWDOW-BJLQDIEVSA-N

> <FORMULA>
C23H28N2O5S2

> <MOLECULAR_WEIGHT>
476.609

> <EXACT_MASS>
476.143963396

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9895587615837524

> <JCHEM_AVERAGE_POLARIZABILITY>
49.28480295353984

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2S,6R)-6-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}-5-oxo-2-(thiophen-2-yl)-1,4-thiazepan-4-yl]acetic acid

> <ALOGPS_LOGP>
2.46

> <JCHEM_LOGP>
2.0427770619042245

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.877209787583359

> <JCHEM_PKA_STRONGEST_BASIC>
5.143176481174198

> <JCHEM_POLAR_SURFACE_AREA>
95.94000000000003

> <JCHEM_REFRACTIVITY>
124.09989999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08836

> <DRUG_GROUPS>
experimental; investigational

> <GENERIC_NAME>
Temocapril

> <SYNONYMS>
Temocapril; Temocaprilum

> <INTERNATIONAL_BRANDS>
Acecol

> <SALTS>
Temocapril hydrochloride

$$$$