11854533
  -OEChem-02142316043D

 60 63  0     0  0  0  0  0  0999 V2000
    6.6811    0.1326    2.7305 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6193   -1.5615    0.2774 S   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7550   -1.4641    0.5706 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5710   -2.0973    0.2009 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7713   -0.3794   -0.2234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2607   -0.7821   -0.3830 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5631    0.1227   -0.1298 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0814    2.0040   -0.2098 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7027    1.6758   -0.0088 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8291   -0.5216    0.2693 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0173    0.9476    0.1200 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2503    0.1225    0.0643 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1440   -1.6637   -0.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8705    0.0849    0.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9164   -0.8524   -1.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6680    0.9550    0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4431   -1.5686   -0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2701    0.6562   -0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6270   -0.6591    0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1909   -0.2142    0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9325    0.3513    0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8059    2.4329   -0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5922    3.9029   -0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5088   -0.2578    0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9058   -0.4330    0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6609   -0.0053    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2660   -0.1220   -1.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3943    0.8457    0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2570   -0.8830    0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4079   -0.0115    1.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6532   -0.2480   -1.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4757   -0.1158   -2.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4176   -0.2559   -0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7951   -0.1378    1.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4314   -2.3090   -1.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8791   -2.3191    0.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6594    0.7901    1.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6329   -0.5112    1.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1184   -0.3221   -2.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0944   -1.5507   -1.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3588    1.5151    1.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9508    1.6838   -0.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2553   -2.2241    0.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7146   -2.2325   -0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8808   -0.0472   -0.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4846    0.0001    1.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3371   -1.2838    0.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5346   -1.9811    1.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1003   -1.4951    0.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2733    4.4450    0.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7809    4.2156   -1.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5666    4.1793   -0.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9668    1.7600    0.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9439    1.0899    0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1493   -0.3414   -2.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8284   -0.9974   -2.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8619    0.7887   -2.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1226   -0.1320   -3.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3944   -0.1445    2.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1392   -0.3660    0.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 19  1  0  0  0  0
  3 48  1  0  0  0  0
  4 29  2  0  0  0  0
  5 33  1  0  0  0  0
  5 60  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 17  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  0  0  0  0
  8 18  2  0  0  0  0
  8 22  1  0  0  0  0
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 34 59  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03625

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H26ClN7O3S/c1-13-9-15(32)10-16(23)20(13)28-21(33)17-12-24-22(34-17)27-18-11-19(26-14(2)25-18)30-5-3-29(4-6-30)7-8-31/h9-12,31-32H,3-8H2,1-2H3,(H,28,33)(H,24,25,26,27)

> <INCHI_KEY>
YYTXGSVGHHVHNZ-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>
0.601691475136484

> <JCHEM_AVERAGE_POLARIZABILITY>
51.33058508818857

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
3.622093225097464

> <ALOGPS_LOGS>
-4.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.997268099522751

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.921574051780299

> <JCHEM_PKA_STRONGEST_BASIC>
7.183443290799556

> <JCHEM_POLAR_SURFACE_AREA>
126.74000000000001

> <JCHEM_REFRACTIVITY>
135.05710000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[6-(4-aminobenzenesulfonamido)pyridin-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$