56962369
  -OEChem-12102018083D

 62 65  0     0  0  0  0  0  0999 V2000
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   -6.0587   -0.2781   -0.2586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3014   -2.3619    0.4037 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9904    0.2554    0.1601 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009    4.1264   -1.4005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4994    1.2858   -0.2464 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0429   -0.8704    1.9711 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9990   -2.0268   -0.5285 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1348   -2.0909    1.7217 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2232   -2.2248   -0.8990 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7696    1.9004   -0.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0748    0.5119   -1.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0654    2.5083   -0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8023   -0.4075   -0.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7864    1.5818    0.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2665    2.7867   -1.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3378    1.8409    0.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0405   -0.5227    0.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0820   -0.9447   -0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0753   -1.7130    0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4338   -0.7993   -1.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7262    1.0683    0.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6188   -1.4760   -1.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0758   -1.6227    2.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6854   -0.0625   -2.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8007    0.4945   -0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8614    1.4282    1.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0103    0.2806    0.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0711    1.2146    2.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1454    0.6405    1.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1328   -1.6890   -0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4322   -3.6652   -0.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2045   -1.4177   -1.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7170    0.6338   -2.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1799   -0.0057   -1.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8819    3.4605    0.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7556    2.7280   -1.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1344   -0.6955    0.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0847   -1.3280   -0.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7543    2.0357    1.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2314    1.4803    1.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6316    2.4056   -2.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0231    2.8688   -2.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7900    4.1160   -0.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2795    4.7242   -2.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5088    0.9890   -1.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8320   -2.5789   -0.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2267   -1.6160   -2.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0480   -1.8842    3.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2800    0.0515   -3.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4191    0.9419   -2.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7704   -0.6001   -2.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB16009

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C)C(=O)OC1=CC(NC(=O)C2(CN)CCN(CC2)C2=C3C(C)=CNC3=NC=N2)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H29N7O3/c1-15-12-25-19-18(15)20(27-14-26-19)30-9-7-23(13-24,8-10-30)21(31)28-16-5-4-6-17(11-16)33-22(32)29(2)3/h4-6,11-12,14H,7-10,13,24H2,1-3H3,(H,28,31)(H,25,26,27)

> <INCHI_KEY>
PWPNYABQEOGNNC-UHFFFAOYSA-N

> <FORMULA>
C23H29N7O3

> <MOLECULAR_WEIGHT>
451.531

> <EXACT_MASS>
451.233187822

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.6182470525125505

> <JCHEM_AVERAGE_POLARIZABILITY>
47.85736144878789

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[4-(aminomethyl)-1-{5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine-4-amido]phenyl N,N-dimethylcarbamate

> <ALOGPS_LOGP>
1.55

> <JCHEM_LOGP>
2.1287237453333336

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
14.662982180608797

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.354870565864264

> <JCHEM_PKA_STRONGEST_BASIC>
9.159288249614004

> <JCHEM_POLAR_SURFACE_AREA>
129.47

> <JCHEM_REFRACTIVITY>
127.73959999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[4-(aminomethyl)-1-{5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine-4-amido]phenyl N,N-dimethylcarbamate hydrochloride

> <JCHEM_VEBER_RULE>
0

$$$$