J07
  Mrv0541 02241213472D          

 28 31  0  0  0  0            999 V2000
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   -1.8908   -3.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6358   -3.0837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8289   -2.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2768   -3.5253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5739   -2.1276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2331   -1.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4880   -1.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0640   -0.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8710   -0.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1259   -1.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1909    0.2263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3611    0.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1062    1.6240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6582    2.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4652    2.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7201    1.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1681    0.6679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0172    2.6787    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4033    3.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3813    3.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0958    2.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8103    3.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8103    4.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0958    4.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3813    4.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8882    3.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  4  6  1  0  0  0  0
  5  4  2  0  0  0  0
  6 11  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 11 10  1  0  0  0  0
 12 13  1  0  0  0  0
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 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
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 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08005

> <DATABASE_NAME>
drugbank

> <SMILES>
CCNC(=O)N1CCC(CC1)NC1=NC(C2=CNC3=CC=CC=C23)=C(Cl)C=N1

> <INCHI_IDENTIFIER>
InChI=1S/C20H23ClN6O/c1-2-22-20(28)27-9-7-13(8-10-27)25-19-24-12-16(21)18(26-19)15-11-23-17-6-4-3-5-14(15)17/h3-6,11-13,23H,2,7-10H2,1H3,(H,22,28)(H,24,25,26)

> <INCHI_KEY>
ARMFMDYRYOKSOW-UHFFFAOYSA-N

> <FORMULA>
C20H23ClN6O

> <MOLECULAR_WEIGHT>
398.889

> <EXACT_MASS>
398.162187095

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
7.23946881512503e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
42.823059991761724

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-N-ethylpiperidine-1-carboxamide

> <ALOGPS_LOGP>
3.83

> <JCHEM_LOGP>
2.4378209136666658

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.939922036979372

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.227418929167731

> <JCHEM_PKA_STRONGEST_BASIC>
2.0072401212614706

> <JCHEM_POLAR_SURFACE_AREA>
85.94

> <JCHEM_REFRACTIVITY>
111.56190000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08005

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-N-ethylpiperidine-1-carboxamide

$$$$