447622
  -OEChem-10051719563D

 62 65  0     0  0  0  0  0  0999 V2000
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    6.0548    0.5305   -0.3139 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7938    4.8898    0.9430 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5542   -3.6746    0.0454 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0326   -1.8544   -0.0217 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8454   -4.1151   -0.2109 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3777    1.3586   -1.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0778    1.3506    0.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7551   -0.1170   -0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7320    2.0327   -1.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4387    2.0259    1.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4622   -1.0632    0.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1332   -1.7551    0.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8406    4.2730    0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7016    2.7891    0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0774   -2.9675   -0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9890   -1.1676    1.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2133    4.6793    0.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7298    5.0184   -1.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7596    2.0386    1.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5135    2.1518   -1.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6890   -3.0276    0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8479   -3.6075   -0.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7596   -1.8076    0.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4414    0.0133   -0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6295    0.6507    1.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3834    0.7639   -1.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3072   -1.4262   -0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8727   -3.1926   -0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3890   -2.2696   -0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0950   -3.6175   -0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4198    0.7409   -2.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6068    2.1262   -1.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9529    0.6275   -0.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7563   -0.6985   -1.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9469    2.6962   -2.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5447    1.2985   -1.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4373    2.6853    1.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2425    1.2925    1.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2583   -1.8141    0.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4251   -0.5453    1.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3362    4.3210    1.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0376    4.2629    0.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3386    5.7688    0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7568    4.8478   -1.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9741   -3.4260   -0.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0345   -0.2210    1.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
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 32 62  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02491

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)(N)C1=CC=C(C=C1)C1=NC(NC2=CC=C(CCN3CCOCC3)C=C2)=NC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C25H30ClN5O/c1-25(2,27)20-7-5-19(6-8-20)23-22(26)17-28-24(30-23)29-21-9-3-18(4-10-21)11-12-31-13-15-32-16-14-31/h3-10,17H,11-16,27H2,1-2H3,(H,28,29,30)

> <INCHI_KEY>
CJSSYVIHFXDFFC-UHFFFAOYSA-N

> <FORMULA>
C25H30ClN5O

> <MOLECULAR_WEIGHT>
451.992

> <EXACT_MASS>
451.213888314

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.702670200706975

> <JCHEM_AVERAGE_POLARIZABILITY>
50.037556281487895

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[4-(2-aminopropan-2-yl)phenyl]-5-chloro-N-{4-[2-(morpholin-4-yl)ethyl]phenyl}pyrimidin-2-amine

> <ALOGPS_LOGP>
4.45

> <JCHEM_LOGP>
4.640045266666666

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.605808456299954

> <JCHEM_PKA_STRONGEST_BASIC>
9.670248655924766

> <JCHEM_POLAR_SURFACE_AREA>
76.3

> <JCHEM_REFRACTIVITY>
130.62609999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$