11854534
  -OEChem-02142316063D

 60 63  0     0  0  0  0  0  0999 V2000
    6.4125   -2.4033   -1.7291 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7107   -1.5522    0.7090 S   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7115   -1.2593    0.6882 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8676    2.8928    0.6347 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6538   -2.1270    0.8213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1452   -0.7322   -0.0798 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4233    0.1339   -0.0933 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9370    1.8971   -0.6234 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5611    1.5600   -0.4022 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7272   -0.5406    0.3466 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1445    0.7629   -0.2923 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3648   -0.0962   -0.0611 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7061    0.3495    0.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0578   -1.7012   -0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4964    1.0835    0.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8256   -1.0358   -0.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3340   -1.3906    0.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1187    0.6283   -0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5820   -0.5756    0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0862   -0.2235    0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8158    0.3017    0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6517    2.2921   -0.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4105    3.6891   -1.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6141   -0.3308    0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0129   -0.5489    0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7730   -0.2591   -0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5720    0.6212    0.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5198    0.6361   -0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3574   -0.9943    0.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3609   -1.2886   -0.8104 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9589    0.4721    0.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9728    1.7344    1.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7478   -1.4378   -0.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5467   -0.5574   -0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4472   -0.0461    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3786   -2.5068   -0.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7857   -2.1630    0.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1522    1.8179    0.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7865    1.6314   -0.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0433   -0.7198   -1.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0256   -1.7827   -0.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2468   -1.5959    1.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4762   -2.3731   -0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7236   -0.4563   -0.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5517    0.4146    0.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2563   -1.2351    0.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4946   -0.7237    0.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0139   -1.4227    0.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9774    4.3928   -0.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3503    3.9527   -1.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7290    3.7970   -2.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1074    1.4581   -0.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0772    0.8785   -0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5945    1.1517    1.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9874    1.4810    1.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2220   -2.2347   -1.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6267   -0.6731   -0.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4884    3.5977    1.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET03626

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(CO)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C22H26ClN7O3S/c1-14-25-18(11-19(26-14)30-7-5-29(6-8-30)9-10-31)27-22-24-12-17(34-22)21(33)28-20-15(13-32)3-2-4-16(20)23/h2-4,11-12,31-32H,5-10,13H2,1H3,(H,28,33)(H,24,25,26,27)

> <INCHI_KEY>
KZNOWBHQESWSTD-UHFFFAOYSA-N

> <FORMULA>
C22H26ClN7O3S

> <MOLECULAR_WEIGHT>
504.01

> <EXACT_MASS>
503.1506366

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.6181900901470828

> <JCHEM_AVERAGE_POLARIZABILITY>
52.39640597524335

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[2-chloro-6-(hydroxymethyl)phenyl]-2-({6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}amino)-1,3-thiazole-5-carboxamide

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
2.7533875276666664

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.856829900890547

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.991449559157047

> <JCHEM_PKA_STRONGEST_BASIC>
7.191464271900174

> <JCHEM_POLAR_SURFACE_AREA>
126.74000000000001

> <JCHEM_REFRACTIVITY>
134.85090000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

> <JCHEM_VEBER_RULE>
0

$$$$