139331495
  -OEChem-09272315283D

 44 47  0     1  0  0  0  0  0999 V2000
   -4.2198    1.5824    1.2702 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8965   -0.2087   -0.9569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3790    0.7307    0.1442 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6002   -0.7975    0.7721 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6636    0.4238   -1.1613 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1166   -1.8813   -0.1944 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3583   -2.0628   -1.2892 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4360    1.7274    0.5791 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3265    2.8968   -0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2174    2.5248   -1.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0295    1.2079    0.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6615    1.6645   -0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9703    1.2820   -0.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5803    0.3659    1.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5938    0.4391    0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9043   -0.0149    1.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7135    0.7413    0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9534    0.0283   -0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5517   -0.3725    0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6763   -0.8808    0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4039   -1.1383   -1.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7736   -0.9068    0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9537   -1.6659    0.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2761   -2.7136    0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1532   -2.9717   -0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7160    2.1022    1.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0147    3.7996    0.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2700    3.1331   -0.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2989    3.4144   -1.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6167    1.9439   -2.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0496   -0.0019   -0.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4709    1.6446   -1.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0465    0.0068    2.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3774   -0.6743    1.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1868   -0.6212    1.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6452   -1.0647   -1.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8512   -1.0455    0.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8594   -1.9046    1.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9606   -2.5729   -0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9466   -3.7540    0.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7658   -2.4244    0.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2924   -2.7717   -1.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0364   -3.5022    0.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2843   -3.6292   -0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2  5  1  0  0  0  0
  2 22  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  0  0  0  0
  3 31  1  0  0  0  0
  4 18  1  0  0  0  0
  4 22  2  0  0  0  0
  5 18  2  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 24  1  0  0  0  0
  7 21  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  2  0  0  0  0
 13 32  1  0  0  0  0
 14 16  2  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 34  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 23  1  0  0  0  0
 23 25  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB18490

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC1=NC(=NO1)C1=CC=C2[C@@H](CCC2=C1)NC(=O)C1=CN(C)N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H19N5O2/c1-3-16-21-17(22-25-16)12-4-6-14-11(8-12)5-7-15(14)20-18(24)13-9-19-23(2)10-13/h4,6,8-10,15H,3,5,7H2,1-2H3,(H,20,24)/t15-/m1/s1

> <INCHI_KEY>
IOVAZWDIRCRMTM-OAHLLOKOSA-N

> <FORMULA>
C18H19N5O2

> <MOLECULAR_WEIGHT>
337.383

> <EXACT_MASS>
337.153874872

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.2965654522936672

> <JCHEM_AVERAGE_POLARIZABILITY>
37.14251056410135

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(1R)-5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]-1-methyl-1H-pyrazole-4-carboxamide

> <JCHEM_LOGP>
2.600613328333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.412723650028841

> <JCHEM_PKA_STRONGEST_BASIC>
1.2356073446093538

> <JCHEM_POLAR_SURFACE_AREA>
85.84

> <JCHEM_REFRACTIVITY>
116.2247

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-[(1R)-5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]-1-methylpyrazole-4-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$