39187
  -OEChem-10051722053D

 47 49  0     1  0  0  0  0  0999 V2000
    1.8058    2.5450   -0.0820 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6860   -0.5577    0.8737 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4285   -1.4173   -0.9122 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2410    1.0864    0.9234 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1193    0.6250    0.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0332    1.2586   -0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2980   -0.0101    0.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8088    2.5818   -1.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1779    0.4117   -0.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9317   -0.7158    0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2217    3.4340   -0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1963    1.5095    2.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4325   -0.3650   -0.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1298   -1.5114    1.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4042    0.4975   -1.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8507   -1.7635    0.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6614   -2.6069    1.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3328   -0.5427   -1.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0582   -1.6554   -0.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7391   -0.9636   -0.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5083   -1.8400   -2.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2057   -0.8696    1.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2435    0.4334    1.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4881    2.4186   -2.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7536    3.1369   -1.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4118    4.3534   -0.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1429    3.7273    0.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0401    0.6998    3.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1407    1.9810    2.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3967    2.2378    2.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7354    0.4852   -1.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4769   -0.7118   -1.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4755   -1.0134    2.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9514   -1.9492    2.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6334    1.3588   -1.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6491   -2.6397    1.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0108   -3.4810    0.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4966   -2.9464    1.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0115   -2.3638    0.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2783   -0.4799   -1.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7925   -2.4530   -0.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7851   -0.9002    0.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5123   -1.6938   -0.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0311    0.0001   -0.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5370   -2.2099   -2.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8247   -1.0253   -2.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2149   -2.6700   -2.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3 13  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  2  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 17  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 18  1  0  0  0  0
 15 35  1  0  0  0  0
 16 19  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  2  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09192

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCN1C2=CC=CC=C2C2=C1C(C)(CCN(C)C)SCC2

> <INCHI_IDENTIFIER>
InChI=1S/C18H26N2S/c1-5-20-16-9-7-6-8-14(16)15-10-13-21-18(2,17(15)20)11-12-19(3)4/h6-9H,5,10-13H2,1-4H3

> <INCHI_KEY>
BRPOADLGOFPKKJ-UHFFFAOYSA-N

> <FORMULA>
C18H26N2S

> <MOLECULAR_WEIGHT>
302.48

> <EXACT_MASS>
302.181670019

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
35.725589437339806

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2-{9-ethyl-1-methyl-1H,3H,4H,9H-thiopyrano[3,4-b]indol-1-yl}ethyl)dimethylamine

> <ALOGPS_LOGP>
4.74

> <JCHEM_LOGP>
3.5910244046666655

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.26843056333322

> <JCHEM_POLAR_SURFACE_AREA>
8.17

> <JCHEM_REFRACTIVITY>
94.81290000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tandamine

> <JCHEM_VEBER_RULE>
1

$$$$