10726043
  -OEChem-10061700333D

 30 30  0     1  0  0  0  0  0999 V2000
    1.1161    2.4433    0.2153 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4731   -1.1367    1.0711 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0073   -0.0046    0.2452 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7387   -0.0867   -1.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5269   -0.0072    0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608    1.2881    0.9742 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2640   -0.0501   -1.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0081   -0.0772   -1.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3189    0.0601    1.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1256   -2.3939    0.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3913   -0.0798   -1.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7022    0.0573    0.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2383   -0.0127   -0.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4648   -0.9767   -1.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4616    0.7746   -1.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9979    1.3931    1.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5414    1.3116    1.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0537   -1.0882    1.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6345    0.9162   -0.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6814   -0.1995   -2.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6687   -0.8382   -0.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4195   -0.1312   -2.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9205    0.1098    2.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3599   -3.1985    1.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7291   -2.6164   -0.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0642   -2.5091    0.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8101   -0.1343   -2.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3620    0.1083    1.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1475    2.5232    0.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3153   -0.0151   -0.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  2  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  2  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 13 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01506

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC(CO)(NC)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H17NO/c1-3-11(9-13,12-2)10-7-5-4-6-8-10/h4-8,12-13H,3,9H2,1-2H3

> <INCHI_KEY>
HRQGMPWJXQSTEH-UHFFFAOYSA-N

> <FORMULA>
C11H17NO

> <MOLECULAR_WEIGHT>
179.263

> <EXACT_MASS>
179.131014171

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
20.758329329616355

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(methylamino)-2-phenylbutan-1-ol

> <ALOGPS_LOGP>
1.51

> <JCHEM_LOGP>
1.704358767

> <ALOGPS_LOGS>
-1.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.684799249767241

> <JCHEM_PKA_STRONGEST_BASIC>
9.135176075761478

> <JCHEM_POLAR_SURFACE_AREA>
32.26

> <JCHEM_REFRACTIVITY>
54.43070000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.90e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(methylamino)-2-phenylbutan-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$