4915
  -OEChem-10051719313D

 35 35  0     0  0  0  0  0  0999 V2000
   -2.8043    1.7144   -0.5462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9616   -0.5438   -0.1107 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0426   -0.4853   -0.2273 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4537   -0.4935    0.0501 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4090   -0.6322   -0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9249    0.4580    0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8064    0.5863   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2523    0.6543   -0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3931    0.3887    0.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1304   -0.3612    1.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7671   -2.0103   -0.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4111    1.4279   -0.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0657   -0.4475    1.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0382    1.4924   -0.6276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3072   -0.3830    0.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1091   -1.3652   -0.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7091    0.1282   -1.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4782   -1.4047    0.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8121    1.4039    0.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5632    0.0361    1.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2160   -0.4158    0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8403   -1.0872    1.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8849    0.6359    1.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2513   -2.1965   -1.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8443   -2.0915   -1.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4754   -2.8048   -0.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0700    2.1375   -0.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4528   -1.2041    1.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3452    2.2510   -1.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9420   -1.0842    1.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8940   -0.1277   -1.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8247    0.4509   -0.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1843   -1.3885   -0.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9715   -1.0110   -1.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7390   -2.3936   -0.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 31  1  0  0  0  0
  4 16  1  0  0  0  0
  4 32  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  2  0  0  0  0
  7 15  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  2  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01168

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CNNCC1=CC=C(C=C1)C(=O)NC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C12H19N3O/c1-9(2)15-12(16)11-6-4-10(5-7-11)8-14-13-3/h4-7,9,13-14H,8H2,1-3H3,(H,15,16)

> <INCHI_KEY>
CPTBDICYNRMXFX-UHFFFAOYSA-N

> <FORMULA>
C12H19N3O

> <MOLECULAR_WEIGHT>
221.2988

> <EXACT_MASS>
221.152812245

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.031126878705173725

> <JCHEM_AVERAGE_POLARIZABILITY>
25.87637707109315

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(2-methylhydrazin-1-yl)methyl]-N-(propan-2-yl)benzamide

> <ALOGPS_LOGP>
0.53

> <JCHEM_LOGP>
0.9857342426666669

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.032635956308123

> <JCHEM_PKA_STRONGEST_BASIC>
5.556537680529933

> <JCHEM_POLAR_SURFACE_AREA>
53.160000000000004

> <JCHEM_REFRACTIVITY>
86.97830000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$