Mrv1909 12231920422D          

 28 30  0  0  0  0            999 V2000
   -4.1016   -0.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3866   -0.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6717   -0.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6717   -1.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3866   -2.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1016   -1.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8163   -2.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5312   -2.4719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9522   -0.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1982   -0.7394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6445   -0.1256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0595    0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8660    0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1742   -0.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6629    0.4561    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4816    0.3697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9703    1.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7890    0.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2042    0.2366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0106    0.4075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1015    1.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3427    1.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8163    1.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5312    1.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8163    2.4719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6312    1.7962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3238    1.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8163   -0.4048    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  3  0  0  0  0
  3  9  1  0  0  0  0
 10  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 18  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 17 26  2  0  0  0  0
 15 27  1  6  0  0  0
  1 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12941

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@H](CN1C=CC(=N1)C1=CC=C(C#N)C(Cl)=C1)NC(=O)C1=NNC(=C1)C(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C19H19ClN6O2/c1-11(22-19(28)18-8-17(12(2)27)23-24-18)10-26-6-5-16(25-26)13-3-4-14(9-21)15(20)7-13/h3-8,11-12,27H,10H2,1-2H3,(H,22,28)(H,23,24)/t11-,12?/m0/s1

> <INCHI_KEY>
BLIJXOOIHRSQRB-PXYINDEMSA-N

> <FORMULA>
C19H19ClN6O2

> <MOLECULAR_WEIGHT>
398.85

> <EXACT_MASS>
398.1258016

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.7393749432164507

> <JCHEM_AVERAGE_POLARIZABILITY>
41.856984608987055

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)-1H-pyrazol-1-yl]propan-2-yl]-5-(1-hydroxyethyl)-1H-pyrazole-3-carboxamide

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
2.4461953819999995

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.883066996341586

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.811251697186993

> <JCHEM_PKA_STRONGEST_BASIC>
2.3672624465797076

> <JCHEM_POLAR_SURFACE_AREA>
119.62

> <JCHEM_REFRACTIVITY>
117.1625

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
darolutamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12941

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Darolutamide

> <SYNONYMS>
Darolutamide

> <PRODUCTS>
Nubeqa

> <INTERNATIONAL_BRANDS>
Nubeqa

$$$$