11719003
  -OEChem-12181711393D

 51 53  0     1  0  0  0  0  0999 V2000
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    4.1894    3.8332    2.0935 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1234   -1.4753    0.8896 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6110   -2.9409   -1.3585 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6433   -0.9568   -0.2015 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2744   -3.0266   -1.1901 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3241    1.4163   -0.9726 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2242    0.2313    1.0916 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0827   -0.8247   -0.2150 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4875    0.6329   -0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6148   -1.5687   -0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5286   -2.0457   -0.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7048   -1.5677    0.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8398   -0.9713    0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9523   -2.0375   -0.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2825   -1.1240   -0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5610    2.0877   -0.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5855   -2.7448   -0.9075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6858    0.5207   -0.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4921   -0.0695   -0.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1827    1.4521    0.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1542    1.1142   -1.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3785   -1.2725    1.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2690    3.2529    0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2390    2.5604   -1.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5566    2.7953    0.7708 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5280    2.4573   -1.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5620   -0.6500    1.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2292    3.2979   -0.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4526   -1.3099   -1.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1152   -0.2472    0.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4300   -2.6281    0.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3815   -1.1612    1.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2476    1.3896   -0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0305   -0.2249    0.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3707   -3.4101   -1.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0483   -3.8346   -1.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0863    0.1783   -1.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7607    1.8259   -1.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535    1.0662    1.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3929    0.4708   -2.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5724    3.9654   -0.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1899    3.7921    0.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8225    2.9146    1.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4840   -1.9633    1.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB13930

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N([C@H](CO)C1=CC(Cl)=CC=C1)C(=O)C1=CC(=CN1[H])C1=CC(=NC=C1Cl)N([H])C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C21H22Cl2N4O2/c1-12(2)26-20-8-16(17(23)10-25-20)14-7-18(24-9-14)21(29)27-19(11-28)13-4-3-5-15(22)6-13/h3-10,12,19,24,28H,11H2,1-2H3,(H,25,26)(H,27,29)/t19-/m1/s1

> <INCHI_KEY>
KSERXGMCDHOLSS-LJQANCHMSA-N

> <FORMULA>
C21H22Cl2N4O2

> <MOLECULAR_WEIGHT>
433.33

> <EXACT_MASS>
432.1119814

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
44.392440086741615

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{5-chloro-2-[(propan-2-yl)amino]pyridin-4-yl}-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide

> <ALOGPS_LOGP>
4.09

> <JCHEM_LOGP>
3.6198465120000005

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.958948211521072

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.776840772849848

> <JCHEM_PKA_STRONGEST_BASIC>
4.649450134916051

> <JCHEM_POLAR_SURFACE_AREA>
90.04

> <JCHEM_REFRACTIVITY>
117.50810000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[5-chloro-2-(isopropylamino)pyridin-4-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$