2475
  -OEChem-10051721283D

 40 40  0     1  0  0  0  0  0999 V2000
    0.8313    0.7603    2.7042 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6254   -3.1525    0.7334 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5147   -1.3378    0.5735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3846    0.0841   -0.8884 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1472    1.2481   -0.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3479   -0.9437    0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5558   -2.1749   -0.3085 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1659    2.2960   -1.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5760    0.7985   -0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4806    1.8270    0.8283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0871   -1.8747   -0.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5569   -0.4692    0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3602   -0.6251   -0.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8133    0.5493    1.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4289    0.2451   -0.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900    1.2673   -0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8824    1.4193    1.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2929    0.0828   -2.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4370    0.3765   -1.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9111   -0.6015    1.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3504   -1.3126    0.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0134   -2.6174   -1.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6267    1.8982   -2.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7366    3.1830   -1.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1522    2.6267   -1.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6579    0.2333    0.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0072    0.1988   -0.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2268    1.6733    0.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4057    1.9817    0.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9102    2.8091    1.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6255    1.2185    1.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0255   -1.1967   -1.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4276   -2.8120   -0.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5619   -3.3821    0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2098   -1.4316   -1.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5207    1.9509   -0.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0990    2.2206    1.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8003    1.0187   -2.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0518   -0.6845   -1.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6969   -0.2089   -3.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  7  1  0  0  0  0
  2 34  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 35  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08808

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC(OCC(O)CNC(C)(C)C)=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H22ClNO2/c1-10-5-6-12(15)13(7-10)18-9-11(17)8-16-14(2,3)4/h5-7,11,16-17H,8-9H2,1-4H3

> <INCHI_KEY>
HQIRNZOQPUAHHV-UHFFFAOYSA-N

> <FORMULA>
C14H22ClNO2

> <MOLECULAR_WEIGHT>
271.783

> <EXACT_MASS>
271.13390666

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9982632282901986

> <JCHEM_AVERAGE_POLARIZABILITY>
30.348878802040364

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(tert-butylamino)-3-(2-chloro-5-methylphenoxy)propan-2-ol

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
2.992261906666667

> <ALOGPS_LOGS>
-3.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.08750071129615

> <JCHEM_PKA_STRONGEST_BASIC>
9.759522836750762

> <JCHEM_POLAR_SURFACE_AREA>
41.49

> <JCHEM_REFRACTIVITY>
74.85970000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$