71535003
  -OEChem-05201910263D

 52 55  0     1  0  0  0  0  0999 V2000
    2.6163    4.1778   -0.1454 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6828    3.7552   -0.3010 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6807    1.5117   -0.4690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1253   -0.7488   -0.7154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5891    0.8388   -0.0259 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7406   -0.5370   -0.1115 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2115    1.3983    0.6179 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0986   -0.7352    0.4617 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7402   -2.6251    0.2336 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3255   -4.3135   -0.4118 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4242   -5.4043   -0.1783 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6306    1.7194   -1.0361 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0062    2.5904    0.1670 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9334    0.9686   -1.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9780    1.7266    0.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4909    0.7555   -0.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6488   -0.0279    0.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7661    4.7851   -0.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8224    0.8128   -0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2311   -0.0790    1.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0415    1.4374    0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1152    0.6075    0.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2568   -0.9013    1.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5237    2.7704    0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8684   -1.2179    0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8631    2.7160    0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6503   -3.4871    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3616   -3.1399   -0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6301   -4.8931    0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7238   -4.4613   -0.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3466    2.3138   -1.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1580    2.8823    0.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5976    1.5608   -1.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7913   -0.0124   -1.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4575    1.0956    1.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7511    2.3155    1.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3307    0.0908   -1.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7364    0.1476    0.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3363    5.6363   -1.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0656    4.4657   -1.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2160    5.1138    0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8349    0.5236    2.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6903   -0.9540    2.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6975   -1.5364    0.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1344    1.0619    0.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6010    3.4945    0.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6318   -3.0575    0.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1316   -2.1944   -0.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4423   -5.5690    0.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1714   -3.4750   -0.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2174   -4.9756    0.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8026   -5.0474   -1.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB14768

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CO[C@H]1CN(C[C@@H]1COC1=C2C(Cl)=CNC2=NC(NC2=CN(C)N=C2)=N1)C(=O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C19H22ClN7O3/c1-4-15(28)27-7-11(14(9-27)29-3)10-30-18-16-13(20)6-21-17(16)24-19(25-18)23-12-5-22-26(2)8-12/h4-6,8,11,14H,1,7,9-10H2,2-3H3,(H2,21,23,24,25)/t11-,14+/m1/s1

> <INCHI_KEY>
ODMXWZROLKITMS-RISCZKNCSA-N

> <FORMULA>
C19H22ClN7O3

> <MOLECULAR_WEIGHT>
431.88

> <EXACT_MASS>
431.1472653

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
44.335145430912036

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(3R,4R)-3-[({5-chloro-2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-methoxypyrrolidin-1-yl]prop-2-en-1-one

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
2.000246629666667

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.787433383509896

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.262416382442268

> <JCHEM_PKA_STRONGEST_BASIC>
3.6320642721733427

> <JCHEM_POLAR_SURFACE_AREA>
110.19

> <JCHEM_REFRACTIVITY>
122.91859999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.77e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[8-({4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl}amino)imidazo[1,2-a]pyrazin-6-yl]pyrazin-2-amine

> <JCHEM_VEBER_RULE>
0

$$$$