11854012
  -OEChem-02142316013D

 58 61  0     0  0  0  0  0  0999 V2000
    6.8342   -0.8658   -2.7274 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1048   -1.3910    0.6505 S   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4931   -3.1489    0.2530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7611   -1.6538   -1.4368 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0228   -2.0894    0.5960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7478   -0.2332    0.1505 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0028    0.5567    0.1234 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4404    2.2976   -0.3952 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0730    1.8906   -0.2041 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2911   -0.2450    0.5010 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6134    1.0593   -0.0104 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7977    0.0137   -0.0239 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2697    0.8205    1.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6898   -1.2290   -0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0456    1.5302    0.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4455   -0.5879   -0.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9492   -0.8672    0.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6860    1.0162    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6423    0.1416    0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4280   -1.9046   -0.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3589    0.6329    0.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1455    2.6578   -0.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8696    4.0552   -0.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0542   -0.0704    0.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4362   -0.3816    0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1970   -0.2002   -0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9818    0.8795   -0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9679    0.0030    1.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7638   -0.8950    0.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7696   -0.6048   -1.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3458   -0.2037    0.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3669    0.4394    2.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1475   -0.8115   -1.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9357   -0.6110   -0.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0576    1.5674    1.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0172    0.4024    2.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0062   -2.0214   -0.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4180   -1.7108    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6734    2.2427    1.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3285    2.1009   -0.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6652   -1.3540   -0.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6628   -0.2497   -1.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7596   -1.3331    1.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7619   -0.1437    0.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8334   -0.8728    0.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6019   -1.1570    0.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8277    4.3319   -0.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0650    4.1505   -1.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5122    4.7577   -0.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8232   -3.8099   -0.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5922    1.7255   -0.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5331    0.9591   -0.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9750   -0.0530    1.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8006    1.3677    2.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7033   -0.3376    2.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1323    0.6336    3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6232   -1.1289   -2.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0086   -0.7722   -0.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET03624

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H24ClN7O3S/c1-13-4-3-5-15(23)20(13)28-21(33)16-11-24-22(34-16)27-17-10-18(26-14(2)25-17)30-8-6-29(7-9-30)12-19(31)32/h3-5,10-11H,6-9,12H2,1-2H3,(H,28,33)(H,31,32)(H,24,25,26,27)

> <INCHI_KEY>
VMCDXJFWSYUNPO-UHFFFAOYSA-N

> <FORMULA>
C22H24ClN7O3S

> <MOLECULAR_WEIGHT>
501.99

> <EXACT_MASS>
501.1349865

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.8153100818519018

> <JCHEM_AVERAGE_POLARIZABILITY>
50.270165080482265

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{4-[6-({5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl}amino)-2-methylpyrimidin-4-yl]piperazin-1-yl}acetic acid

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
1.424093635753134

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.992680600677744

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.16320923691624392

> <JCHEM_PKA_STRONGEST_BASIC>
6.334808034254212

> <JCHEM_POLAR_SURFACE_AREA>
123.58000000000001

> <JCHEM_REFRACTIVITY>
132.8685

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e-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

$$$$