449014
  -OEChem-10051720143D

 39 40  0     1  0  0  0  0  0999 V2000
   -1.6192    2.0098    0.6373 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.7153    2.6569    1.2036 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7245   -3.8872    1.2305 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5403    2.7256    1.4240 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9170   -0.7098   -0.3793 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2679    0.6141   -1.4902 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5232    2.9878   -0.6159 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0294   -1.8495   -0.0984 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4286   -1.4263    0.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5985   -2.7862    1.0001 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1124   -0.5833   -0.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9985   -3.3092    0.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5468   -0.2236   -0.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2273    0.2712    0.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5476   -0.4839   -1.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0727    1.0896   -0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8777    0.9389    0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5315   -1.1006   -1.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2184    1.2305    0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8720   -0.8091   -0.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6905    2.2878    0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2154    0.3565   -0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9841   -2.4296   -1.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4466   -0.8730    1.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0365   -2.3249    0.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6471   -2.2364    1.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5287    0.3156   -1.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0844   -1.1518   -1.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0097   -3.8567   -0.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3156   -4.0172    1.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7377   -2.5050    0.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8452    0.3165    1.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4607   -1.1298   -2.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6618   -4.3919    0.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2784   -2.0136   -1.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6483   -1.4900   -1.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2653    0.5673    0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6886    2.6739   -1.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9914    3.8390   -0.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 19  1  0  0  0  0
  3 10  1  0  0  0  0
  3 34  1  0  0  0  0
  4 21  2  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 15  2  0  0  0  0
  6 16  1  0  0  0  0
  7 21  1  0  0  0  0
  7 38  1  0  0  0  0
  7 39  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 16  2  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 21  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 35  1  0  0  0  0
 19 22  2  0  0  0  0
 20 22  1  0  0  0  0
 20 36  1  0  0  0  0
 22 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03370

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HCJYSIGJDKNVRU-TVQRCGJNSA-N/SDF?record_type=3d

> <SMILES>
[H][C@@](C)(O)[C@@]([H])(CCC1=CC=CC(Cl)=C1Cl)N1C=NC(=C1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H17Cl2N3O2/c1-9(21)13(20-7-12(15(18)22)19-8-20)6-5-10-3-2-4-11(16)14(10)17/h2-4,7-9,13,21H,5-6H2,1H3,(H2,18,22)/t9-,13+/m0/s1

> <INCHI_KEY>
HCJYSIGJDKNVRU-TVQRCGJNSA-N

> <FORMULA>
C15H17Cl2N3O2

> <MOLECULAR_WEIGHT>
342.22

> <EXACT_MASS>
341.069782217

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00016993295866964193

> <JCHEM_AVERAGE_POLARIZABILITY>
33.725724605270315

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(3R,4S)-1-(2,3-dichlorophenyl)-4-hydroxypentan-3-yl]-1H-imidazole-4-carboxamide

> <ALOGPS_LOGP>
2.63

> <JCHEM_LOGP>
2.766974901333333

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.85937949924793

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.80815174135662

> <JCHEM_PKA_STRONGEST_BASIC>
3.230783987878483

> <JCHEM_POLAR_SURFACE_AREA>
81.14

> <JCHEM_REFRACTIVITY>
86.5754

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$