59227
  -OEChem-10051720463D

 47 49  0     1  0  0  0  0  0999 V2000
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    4.2191   -2.8512   -0.0810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7200    1.3204   -0.8005 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.3965    0.5273   -0.2884 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6549   -0.6694   -1.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6617    1.3898   -0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7455   -1.5644   -0.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9058    0.5830    0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9567   -0.8014   -0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9263    0.4997   -0.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9608    2.4789    0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2992   -0.0988    0.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1042    3.3233   -0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0545    1.2437    0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1444   -1.5028    0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2318    0.5368    0.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2759   -0.8363    0.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5299   -0.9658    0.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3609    4.5476    0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7112   -2.0572   -0.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0104   -2.6128   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7482   -1.9081    0.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2109    0.1648    0.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9591   -0.3223   -2.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2076   -1.3262   -1.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5640    2.1116    0.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8298    1.9456   -1.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0353   -2.2963   -1.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3364   -2.1185    0.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7722    1.0513   -1.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8079   -0.2788   -1.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1267    2.2261    1.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0939    3.1485    0.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4700    0.6748    1.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5251   -0.7666    0.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8843    3.6426   -1.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0562    2.7865   -0.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0369    2.3170    0.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1132    1.0581    1.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1984   -1.3756    0.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6288    4.2584    1.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4749    5.1890    0.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1121   -3.1592    0.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9673   -2.4568   -1.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3842   -3.4857   -0.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7579   -2.1085    1.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 22  1  0  0  0  0
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 22 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05271

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCN(CCC1=CC=CS1)[C@H]1CCC2=C(O)C=CC=C2C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H25NOS/c1-2-11-20(12-10-17-6-4-13-22-17)16-8-9-18-15(14-16)5-3-7-19(18)21/h3-7,13,16,21H,2,8-12,14H2,1H3/t16-/m0/s1

> <INCHI_KEY>
KFQYTPMOWPVWEJ-INIZCTEOSA-N

> <FORMULA>
C19H25NOS

> <MOLECULAR_WEIGHT>
315.48

> <EXACT_MASS>
315.165685603

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
36.56146460694189

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6S)-6-{propyl[2-(thiophen-2-yl)ethyl]amino}-5,6,7,8-tetrahydronaphthalen-1-ol

> <ALOGPS_LOGP>
5.01

> <JCHEM_LOGP>
4.3391279604235224

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.030945770102814

> <JCHEM_PKA_STRONGEST_BASIC>
10.973755525312706

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
94.5579

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
neupro

> <JCHEM_VEBER_RULE>
1

$$$$