71727581
  -OEChem-05201911083D

 49 52  0     1  0  0  0  0  0999 V2000
    7.9068   -1.8799    0.4347 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.6609   -0.8080   -2.0324 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2072    3.6952   -0.8656 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0033    1.7717    2.1252 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8216    0.8625    0.1334 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8786   -0.8749   -0.0133 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2216   -0.9803   -0.0829 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8674    0.7973   -0.1338 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0216   -2.9961   -0.0442 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0118    2.1336   -0.1388 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0420    1.6600    0.1187 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2647    0.7715    0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0680    2.5856   -1.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8942    1.0039    1.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6231   -0.0270   -0.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4851   -0.7227    0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9175    0.3794   -0.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7387    0.3443    1.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3209    0.1357    1.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5328   -0.7980   -0.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7094   -1.5474    0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0442   -0.4396   -0.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8653   -0.4746    1.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5182   -0.8665    0.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6169   -2.9243    0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9792   -1.6502   -0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5682    0.3837   -0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8174   -3.6037   -0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8100    1.5288   -0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0488   -0.0350   -0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7517    2.5749   -0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0494    2.3054    1.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0691    3.0076   -1.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7578    2.1124   -2.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3642   -0.0912   -1.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5812    0.6847   -1.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2375    0.6412    2.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0480    0.2372    1.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3936   -1.4821   -1.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2227   -0.8004    2.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2638    4.2716   -1.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6733   -3.4547    0.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9853   -1.6529   -0.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8453   -4.6881   -0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7342    1.6159   -0.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9409    0.5964   -0.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0079   -0.6562   -1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0619   -0.6530    0.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5720    3.6403   -0.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 22  1  0  0  0  0
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 31 49  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15281

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1N=CC=C1NC1=NC=CC(=N1)C1=CC(=O)N(C=C1)[C@H](CO)C1=CC(F)=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H18ClFN6O2/c1-28-19(5-8-25-28)27-21-24-7-4-17(26-21)13-6-9-29(20(31)11-13)18(12-30)14-2-3-15(22)16(23)10-14/h2-11,18,30H,12H2,1H3,(H,24,26,27)/t18-/m1/s1

> <INCHI_KEY>
RZUOCXOYPYGSKL-GOSISDBHSA-N

> <FORMULA>
C21H18ClFN6O2

> <MOLECULAR_WEIGHT>
440.86

> <EXACT_MASS>
440.1163797

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
43.59114191340116

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-{2-[(1-methyl-1H-pyrazol-5-yl)amino]pyrimidin-4-yl}-1,2-dihydropyridin-2-one

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
2.695524162000001

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.9564608456162

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.198344424533863

> <JCHEM_PKA_STRONGEST_BASIC>
3.0501084768346547

> <JCHEM_POLAR_SURFACE_AREA>
96.17

> <JCHEM_REFRACTIVITY>
125.79649999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

$$$$