9896267
  -OEChem-10051722323D

 45 49  0     0  0  0  0  0  0999 V2000
    4.9499    1.5926   -0.5524 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1876    0.0949    0.0887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0625   -0.9215   -0.0677 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4887   -0.2465    0.0063 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5281    1.7223    0.1538 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9075    1.8842    0.1848 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6903    1.4368    0.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9956    1.4694    1.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9603    2.2650   -0.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0220    2.1540    0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1886    3.0962   -0.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8983   -0.2965   -0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9123   -1.6431   -0.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3397   -2.4107   -0.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2779   -1.9761   -0.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3014    0.4365    0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5916   -1.6995   -0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8869   -3.2968   -0.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4622    0.6908    0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0634   -4.1185    0.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8534    0.4419    0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.6791    0.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9197   -0.5904    0.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2958    0.5938   -0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9200    1.9308    0.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8361    2.0911    2.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3518    0.4990    1.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1767    1.6150   -1.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1046    2.8921   -1.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7893    2.6801    0.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5189    1.4111   -0.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7219    3.4326   -1.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8995    3.9796    0.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2733   -3.4294   -0.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4594   -2.4920   -1.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7312   -2.0116    1.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4640   -1.9876   -0.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8663   -3.1794   -1.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2710   -3.8705   -1.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0991   -4.2981    1.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5167   -5.0873    0.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7104   -3.5980    1.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0320   -1.5236    1.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6245   -1.3528    0.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2967    0.9209   -0.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3 15  2  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  2  0  0  0  0
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  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
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 24 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11681

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC1=NN(C2CCCC2)C2=C1CCN1C(=NN=C21)C1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C18H21N5S/c1-2-14-13-9-10-22-17(15-8-5-11-24-15)19-20-18(22)16(13)23(21-14)12-6-3-4-7-12/h5,8,11-12H,2-4,6-7,9-10H2,1H3

> <INCHI_KEY>
DHCOPPHTVOXDKU-UHFFFAOYSA-N

> <FORMULA>
C18H21N5S

> <MOLECULAR_WEIGHT>
339.46

> <EXACT_MASS>
339.15176687

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
38.425728584924364

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
12-cyclopentyl-10-ethyl-5-(thiophen-2-yl)-3,4,6,11,12-pentaazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2,4,10-tetraene

> <ALOGPS_LOGP>
3.86

> <JCHEM_LOGP>
3.519046306999999

> <ALOGPS_LOGS>
-3.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.4809878119299094

> <JCHEM_POLAR_SURFACE_AREA>
48.53

> <JCHEM_REFRACTIVITY>
128.9409

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12-cyclopentyl-10-ethyl-5-(thiophen-2-yl)-3,4,6,11,12-pentaazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2,4,10-tetraene

> <JCHEM_VEBER_RULE>
0

$$$$