5480
  -OEChem-10051722573D

 42 44  0     1  0  0  0  0  0999 V2000
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   -3.7693    1.0771    0.4262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9259   -0.8096   -0.1752 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2913    0.8659   -0.5963 N   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2518   -3.1236    0.5713 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2060    1.5531   -1.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1656    1.2786   -0.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1494   -0.6064   -0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3364   -0.1722   -0.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2506   -1.0236   -0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5992    1.2763   -1.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5421   -0.8542   -0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3243   -2.1926    0.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7257    0.6623   -0.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8472   -0.2452    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2309    1.3324    0.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2433   -0.5648   -0.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2749    0.7638    1.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2872   -1.1335    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8029   -0.4691    1.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0067    1.7896    0.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7182    3.2166    0.9532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1912    1.2309   -2.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3691    2.6379   -1.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9514    1.6231   -1.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2412    1.8575    0.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8053   -1.0916    0.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3884   -0.9764   -1.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6953    2.3691   -1.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7118    1.0248   -2.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8259    2.2920    1.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8639   -1.0878   -1.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2363   -2.9010    0.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9945   -4.0911    0.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6763    1.2808    2.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7008   -2.0918   -0.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6163   -0.9115    1.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5200    1.7810   -0.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6385    1.3048    1.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6436    3.7916    1.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1878    3.2395    1.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0698    3.7069    0.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 15  1  0  0  0  0
  2 21  1  0  0  0  0
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  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
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  5 13  1  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
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 22 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13001

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOC(=O)C1=C(N)SC2=C1CCN(CC1=CC=CC=C1)C2

> <INCHI_IDENTIFIER>
InChI=1S/C17H20N2O2S/c1-2-21-17(20)15-13-8-9-19(11-14(13)22-16(15)18)10-12-6-4-3-5-7-12/h3-7H,2,8-11,18H2,1H3

> <INCHI_KEY>
PFENFDGYVLAFBR-UHFFFAOYSA-N

> <FORMULA>
C17H20N2O2S

> <MOLECULAR_WEIGHT>
316.42

> <EXACT_MASS>
316.124549066

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
34.64435646530739

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 2-amino-6-benzyl-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
3.9392405159999995

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.64624117965678

> <JCHEM_PKA_STRONGEST_BASIC>
7.30995677262561

> <JCHEM_POLAR_SURFACE_AREA>
55.56

> <JCHEM_REFRACTIVITY>
90.04699999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tinoridine

> <JCHEM_VEBER_RULE>
0

$$$$