Mrv1909 06112119462D          

 32 34  0  0  1  0            999 V2000
    2.7221   -0.2654    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2792    3.4471    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2932    3.8596    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1182    3.0346    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4682    3.0346    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2792   -1.5029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5646   -2.7404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1357    0.5596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2932    0.5596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1357   -2.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5482   -3.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2767   -3.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1357   -1.9154    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8502   -1.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5787   -1.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5787   -0.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2932   -1.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5646   -1.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2932   -0.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0077   -1.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0077   -0.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5787    1.7971    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2932    2.2096    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5787    0.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1357    2.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2932    3.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0077    1.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8502    1.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1357    3.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5646    2.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8502    3.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5646    3.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 32  1  0  0  0  0
  3 26  1  0  0  0  0
  4 26  1  0  0  0  0
  5 26  1  0  0  0  0
  6 18  1  0  0  0  0
  7 18  2  0  0  0  0
  8 24  2  0  0  0  0
  9 19  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  6  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  6  0  0  0
 25 28  2  0  0  0  0
 25 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16700

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@H]([C@H](C(=O)NC1=C(Cl)C=CC(=C1)[C@@H](CC(O)=O)C1CC1)C1=CC=C(Cl)C=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C23H22Cl2F3NO3/c1-12(23(26,27)28)21(14-4-7-16(24)8-5-14)22(32)29-19-10-15(6-9-18(19)25)17(11-20(30)31)13-2-3-13/h4-10,12-13,17,21H,2-3,11H2,1H3,(H,29,32)(H,30,31)/t12-,17+,21+/m1/s1

> <INCHI_KEY>
NCRMKIWHFXSBGZ-CNBXIYLPSA-N

> <FORMULA>
C23H22Cl2F3NO3

> <MOLECULAR_WEIGHT>
488.33

> <EXACT_MASS>
487.0928835

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-8.43547086438103e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
45.87938791884132

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-3-{4-chloro-3-[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanamido]phenyl}-3-cyclopropylpropanoic acid

> <ALOGPS_LOGP>
5.54

> <JCHEM_LOGP>
6.442451625

> <ALOGPS_LOGS>
-6.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.40402231703477

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.013797895749458

> <JCHEM_PKA_STRONGEST_BASIC>
-4.902780163369124

> <JCHEM_POLAR_SURFACE_AREA>
66.39999999999999

> <JCHEM_REFRACTIVITY>
117.63910000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.32e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-{4-chloro-3-[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanamido]phenyl}-3-cyclopropylpropanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16700

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Runcaciguat

> <SYNONYMS>
Cyclopropylpropanoic acid; Runcaciguat

$$$$