29981497
  -OEChem-05141912453D

 41 43  0     1  0  0  0  0  0999 V2000
   -1.8380   -1.7692    1.7411 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3359    0.2225   -0.9777 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3707    2.3308    0.9868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7346    2.2325   -0.4947 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4574    0.2857   -0.1012 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5264    1.1960   -0.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7576    1.3712    0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9277   -1.1270    0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8506    0.6997   -0.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9826   -0.1251   -0.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1896    0.4154    0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4483   -2.0340   -0.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9076    2.0382   -0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2290    1.7648    0.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9433   -1.4746   -0.7832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945    2.5698    0.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3217   -0.4094    0.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7783   -3.2725   -0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4970   -3.2650    1.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0777   -2.2794   -0.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646   -1.7479   -0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9308    2.3773    0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1719    0.7357    0.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8243    0.7896   -1.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0874    2.1771   -0.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4511    1.8135    1.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2120    0.3963    0.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5865   -1.8257   -1.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9902    1.8338   -1.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0426    2.6886   -0.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0329   -1.9218   -1.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1227    3.6152    0.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2647   -0.0256    0.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1998   -4.1257   -0.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6468   -4.0663    1.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0340   -3.3215   -0.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1472   -2.3753   -0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6969    2.8307    1.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4251    1.4144    0.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6412    3.0367   -0.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2015    3.2650    1.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 19  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3 14  1  0  0  0  0
  3 41  1  0  0  0  0
  4  7  1  0  0  0  0
  4 22  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 14  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 12 28  1  0  0  0  0
 13 16  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  2  0  0  0  0
 15 20  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 21  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  2  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 21  2  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02503

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CNCC[C@H](OC1=CC=C(O)C2=CC=CC=C12)C1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C18H19NO2S/c1-19-11-10-17(18-7-4-12-22-18)21-16-9-8-15(20)13-5-2-3-6-14(13)16/h2-9,12,17,19-20H,10-11H2,1H3/t17-/m0/s1

> <INCHI_KEY>
DRRXQCXSBONKPD-KRWDZBQOSA-N

> <FORMULA>
C18H19NO2S

> <MOLECULAR_WEIGHT>
313.42

> <EXACT_MASS>
313.11365003

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
34.0445132391892

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(1S)-3-(methylamino)-1-(thiophen-2-yl)propoxy]naphthalen-1-ol

> <ALOGPS_LOGP>
4.53

> <JCHEM_LOGP>
3.1658996558674954

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.305142418865403

> <JCHEM_PKA_STRONGEST_BASIC>
9.924762880699934

> <JCHEM_POLAR_SURFACE_AREA>
41.489999999999995

> <JCHEM_REFRACTIVITY>
89.71480000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.81e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1S)-3-(methylamino)-1-(thiophen-2-yl)propoxy]naphthalen-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$