24762195
  -OEChem-10051721153D

 44 47  0     0  0  0  0  0  0999 V2000
    5.6725   -2.8112    1.1115 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0041    0.1791   -0.4210 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2571    3.1224    0.2341 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3317   -1.7623   -0.7996 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4968    0.1606    0.8154 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6862   -1.8753   -0.1906 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6765    1.4103   -0.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6257    1.7844    0.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8452    1.0024   -1.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3635    0.6535    0.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1163   -0.1543   -1.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4864    2.6815   -0.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6946    0.3347   -0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2301   -0.4933   -0.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0634    0.2196    1.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2467   -0.5231   -1.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3494    0.1302    0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9843   -0.7532    1.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1677   -1.4958   -0.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5213   -0.6151    0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5364   -1.6108    0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6453    1.3958    0.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5370   -2.3663   -0.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9748    1.3861    1.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0430    2.6478    0.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0726    2.1093    1.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4697    0.7701   -2.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2419    1.8666   -2.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0890    1.0227    1.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1511   -0.1878    1.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4264   -1.0810   -1.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7051   -0.3278   -2.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1781    2.4818   -1.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8277    3.4947   -1.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6679    0.8672    1.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0114   -0.4590   -2.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8488    3.9067   -0.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6371    3.4852    0.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2639   -0.8308    2.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5940   -2.1542   -1.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9772    2.2367    0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4536   -0.1261    0.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5850   -3.3823   -1.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5957    2.1427    1.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3 12  1  0  0  0  0
  3 37  1  0  0  0  0
  3 38  1  0  0  0  0
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  4 23  1  0  0  0  0
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  5 24  1  0  0  0  0
  5 42  1  0  0  0  0
  6 20  1  0  0  0  0
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  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
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  8 25  1  0  0  0  0
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  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
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 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08148

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NCC1(CCN(CC1)C1=C2C=CNC2=NC=N1)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H20ClN5/c19-14-3-1-13(2-4-14)18(11-20)6-9-24(10-7-18)17-15-5-8-21-16(15)22-12-23-17/h1-5,8,12H,6-7,9-11,20H2,(H,21,22,23)

> <INCHI_KEY>
QOZMRRGNAZNWDN-UHFFFAOYSA-N

> <FORMULA>
C18H20ClN5

> <MOLECULAR_WEIGHT>
341.838

> <EXACT_MASS>
341.140723372

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.7343152073715928

> <JCHEM_AVERAGE_POLARIZABILITY>
37.11880929840509

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[4-(4-chlorophenyl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-4-yl]methanamine

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
3.006088936333332

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.573606881144684

> <JCHEM_PKA_STRONGEST_BASIC>
9.450743398194648

> <JCHEM_POLAR_SURFACE_AREA>
70.83

> <JCHEM_REFRACTIVITY>
98.00120000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$