MHC
  Mrv0541 02231216532D          

 18 20  0  0  0  0            999 V2000
    2.9936   -1.7464    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7386   -0.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9317   -0.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6767   -0.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2288    0.6075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8698    0.1659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148    0.9505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1921    1.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7442    0.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4892   -0.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3177   -0.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1567   -0.7606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5692    0.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8241   -0.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6311   -0.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1212    1.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9282    0.9505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1831    0.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03372

> <DATABASE_NAME>
drugbank

> <SMILES>
SCCC(=O)N1CCC2=C(C1)NC1=C2C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H16N2OS/c17-14(6-8-18)16-7-5-11-10-3-1-2-4-12(10)15-13(11)9-16/h1-4,15,18H,5-9H2

> <INCHI_KEY>
UGWLHSPOMCORRH-UHFFFAOYSA-N

> <FORMULA>
C14H16N2OS

> <MOLECULAR_WEIGHT>
260.355

> <EXACT_MASS>
260.098333834

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0007547014674613221

> <JCHEM_AVERAGE_POLARIZABILITY>
29.007873606539896

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-3-sulfanylpropan-1-one

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
1.8713226299999999

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.368796792305748

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.121898205390682

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6894928093040709

> <JCHEM_POLAR_SURFACE_AREA>
36.1

> <JCHEM_REFRACTIVITY>
75.57570000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03372

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02171

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Mercapto-1-(1,3,4,9-Tetrahydro-B-Carbolin-2-Yl)-Propan-1-One

$$$$