16088030
  -OEChem-04082110483D

 29 30  0     0  0  0  0  0  0999 V2000
    5.1929    0.4061    0.0018 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6983    0.4261    0.7221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5162   -1.0349   -0.0069 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1442    2.2840    0.0237 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8668   -0.5097   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4445   -0.0509    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1445    1.2961    0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1105   -1.8741    0.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4162   -0.5743   -1.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1897    0.6672    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7836   -0.6838   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1956    1.6549    0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5556    0.9976    0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7717   -1.6645   -0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5224   -0.0035   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1297   -1.3362   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1789   -2.1177    0.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5869   -2.6893    0.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7671   -1.8439    1.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4697   -0.8766   -1.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8481   -1.2828   -2.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3734    0.4069   -1.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4738    2.7073    0.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6230    0.1361    0.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8596    2.0430    0.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4898   -2.7159   -0.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8795    3.2606    0.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1225    2.0437   -0.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8668   -2.1351   -0.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  5  1  0  0  0  0
  2 24  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  2  0  0  0  0
  4  7  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  7 12  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 14 16  2  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16688

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)(O)C1=NC2=C(C=C1N)C=C(Cl)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C12H13ClN2O/c1-12(2,16)11-9(14)6-7-5-8(13)3-4-10(7)15-11/h3-6,16H,14H2,1-2H3

> <INCHI_KEY>
GUHFUVLKYSQIOQ-UHFFFAOYSA-N

> <FORMULA>
C12H13ClN2O

> <MOLECULAR_WEIGHT>
236.7

> <EXACT_MASS>
236.0716407

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9997230046227181

> <JCHEM_AVERAGE_POLARIZABILITY>
24.71184399122166

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3-amino-6-chloroquinolin-2-yl)propan-2-ol

> <ALOGPS_LOGP>
2.78

> <JCHEM_LOGP>
2.221671445

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.914677485816377

> <JCHEM_PKA_STRONGEST_BASIC>
3.3172855664807215

> <JCHEM_POLAR_SURFACE_AREA>
59.14

> <JCHEM_REFRACTIVITY>
64.98540000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3-amino-6-chloroquinolin-2-yl)propan-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$