154699773
  -OEChem-04282217313D

 35 35  0     1  0  0  0  0  0999 V2000
   -4.2129   -1.9180    0.0222 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8778   -1.5099   -1.2937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5329    0.9359    0.9111 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0009    0.0485   -0.5971 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1355   -0.1925    0.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7387    0.7064   -0.8895 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9812   -1.0821    1.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4767   -0.8883    1.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0958    1.1560    1.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6556   -0.3674   -0.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8054    1.4021   -2.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7197   -0.0302   -0.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7163   -1.0062   -0.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0071    1.2609    0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0001   -0.6911    0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2910    1.5760    0.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2875    0.6000    0.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5356    1.4999   -0.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7771    0.6308   -0.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8848   -2.0111    0.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0286   -0.5683    1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2155   -1.4223    2.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3183   -0.2697    0.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6217   -1.0935    2.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5355   -1.8458    0.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7159    1.9119    1.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5013    1.0439    2.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0893    1.5629    1.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.6909   -3.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8504    1.8823   -2.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5819    2.1749   -2.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5010   -2.0159   -0.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2919    2.0730    0.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5023    2.5873    0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5364    1.8718    1.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 10  2  0  0  0  0
  3 17  1  0  0  0  0
  3 35  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  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  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 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  2  0  0  0  0
 14 33  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03468

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H18ClNO2/c1-8(15-13(2,3)4)12(17)9-5-6-11(16)10(14)7-9/h5-8,15-16H,1-4H3/t8-/m0/s1

> <INCHI_KEY>
LSZBTGUSYVNVLH-QMMMGPOBSA-N

> <FORMULA>
C13H18ClNO2

> <MOLECULAR_WEIGHT>
255.74

> <EXACT_MASS>
255.1026065

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999992293083529

> <JCHEM_AVERAGE_POLARIZABILITY>
27.062577334352994

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-(tert-butylamino)-1-(3-chloro-4-hydroxyphenyl)propan-1-one

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
1.879909078832294

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.911162613565565

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.115843741174492

> <JCHEM_PKA_STRONGEST_BASIC>
8.320375306267657

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
69.6803

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.89e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-(tert-butylamino)-1-(3-chloro-4-hydroxyphenyl)propan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$