
 CHEMBL226876

 62 65  0  0  0  0  0  0  0  0999 V2000
    0.1930   -0.1004   -4.0158 C   0  0  0  0  0
    1.3722   -0.7403   -4.7542 C   0  0  0  0  0
    2.0047    0.2324   -5.7590 C   0  0  0  0  0
    2.8927    1.2849   -5.0871 C   0  0  0  0  0
    3.9251    0.7237   -4.1998 N   0  0  0  0  0
    3.2987   -0.1439   -3.1886 C   0  0  0  0  0
    2.4322   -1.2635   -3.7751 C   0  0  0  0  0
    5.0056    0.0687   -4.9568 C   0  0  0  0  0
    6.2486   -0.2869   -4.1225 C   0  0  0  0  0
    6.8348    0.8853   -3.3350 C   0  0  0  0  0
    7.2917    1.9556   -4.2018 N   0  0  0  0  0
    8.6185    2.1281   -4.5302 C   0  0  0  0  0
    9.5230    1.4256   -4.0912 O   0  0  0  0  0
    8.9313    3.2118   -5.5076 C   0  0  0  0  0
    8.0724    4.2979   -5.7248 C   0  0  0  0  0
    8.3974    5.2553   -6.6890 C   0  0  0  0  0
    9.5760    5.1614   -7.4137 C   0  0  0  0  0
   10.4540    4.0981   -7.1832 C   0  0  0  0  0
   10.1305    3.1266   -6.2313 C   0  0  0  0  0
    9.8708    6.1974   -8.4220 C   0  0  0  0  0
   10.9019    6.0891   -9.0825 O   0  0  0  0  0
    8.9351    7.2338   -8.5773 N   0  0  0  0  0
    7.7274    7.2739   -7.8835 C   0  0  0  0  0
    6.4694    8.3687   -8.0698 S   0  0  0  0  0
    7.5173    6.3014   -6.9443 N   0  0  0  0  0
    9.3118    8.2779   -9.5430 C   0  0  0  0  0
   10.1105    9.3991   -8.9008 C   0  0  0  0  0
   11.5021    9.2864   -8.7518 C   0  0  0  0  0
   12.2396   10.3032   -8.1390 C   0  0  0  0  0
   11.5908   11.4400   -7.6653 C   0  0  0  0  0
   10.2126   11.5720   -7.8071 C   0  0  0  0  0
    9.4772   10.5581   -8.4266 C   0  0  0  0  0
   12.4952   12.6887   -6.9023 Cl  0  0  0  0  0
   -0.2732   -0.8236   -3.3379 H   0  0  0  0  0
   -0.5736    0.2269   -4.7264 H   0  0  0  0  0
    0.4937    0.7685   -3.4235 H   0  0  0  0  0
    0.9697   -1.5953   -5.3126 H   0  0  0  0  0
    1.2237    0.7340   -6.3433 H   0  0  0  0  0
    2.6027   -0.3395   -6.4793 H   0  0  0  0  0
    3.3581    1.9167   -5.8539 H   0  0  0  0  0
    2.2656    1.9681   -4.5001 H   0  0  0  0  0
    4.0529   -0.5753   -2.5218 H   0  0  0  0  0
    2.6810    0.4843   -2.5340 H   0  0  0  0  0
    3.0728   -1.9858   -4.2958 H   0  0  0  0  0
    1.9524   -1.8181   -2.9596 H   0  0  0  0  0
    5.3348    0.7445   -5.7569 H   0  0  0  0  0
    4.6535   -0.8389   -5.4605 H   0  0  0  0  0
    7.0133   -0.6822   -4.8034 H   0  0  0  0  0
    6.0099   -1.0995   -3.4270 H   0  0  0  0  0
    7.6715    0.5278   -2.7252 H   0  0  0  0  0
    6.0941    1.3154   -2.6539 H   0  0  0  0  0
    6.5676    2.4751   -4.6755 H   0  0  0  0  0
    7.1640    4.4131   -5.1428 H   0  0  0  0  0
   11.3832    4.0168   -7.7438 H   0  0  0  0  0
   10.8142    2.2957   -6.0599 H   0  0  0  0  0
    6.6424    6.3608   -6.4341 H   0  0  0  0  0
    8.4257    8.6912  -10.0358 H   0  0  0  0  0
    9.9061    7.8393  -10.3550 H   0  0  0  0  0
   12.0249    8.4021   -9.1140 H   0  0  0  0  0
   13.3160   10.1983   -8.0338 H   0  0  0  0  0
    9.7026   12.4583   -7.4390 H   0  0  0  0  0
    8.4032   10.6892   -8.5349 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  6 43  1  0  0  0
  7 44  1  0  0  0
  7 45  1  0  0  0
  8  9  1  0  0  0
  8 46  1  0  0  0
  8 47  1  0  0  0
  9 10  1  0  0  0
  9 48  1  0  0  0
  9 49  1  0  0  0
 10 11  1  0  0  0
 10 50  1  0  0  0
 10 51  1  0  0  0
 11 12  1  0  0  0
 11 52  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
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 15 53  1  0  0  0
 16 17  2  0  0  0
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 17 20  1  0  0  0
 17 18  1  0  0  0
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 19 55  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22 26  1  0  0  0
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 23 24  2  0  0  0
 25 56  1  0  0  0
 26 27  1  0  0  0
 26 57  1  0  0  0
 26 58  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 59  1  0  0  0
 29 30  2  0  0  0
 29 60  1  0  0  0
 30 31  1  0  0  0
 30 33  1  0  0  0
 31 32  2  0  0  0
 31 61  1  0  0  0
 32 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL226876

>  <PubChem CID>
6616154

>  <Formula>
C25H29ClN4O2S

>  <Molecular Weight>
485.043000

>  <IUPAC Name>
3-[(4-chlorophenyl)methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1CCN(CC1)CCCNC(=O)C2=CC3=C(C=C2)C(=O)N(C(=S)N3)CC4=CC=C(C=C4)Cl

>  <Isomeric SMILES>
CC1CCN(CC1)CCCNC(=O)C2=CC3=C(C=C2)C(=O)N(C(=S)N3)CC4=CC=C(C=C4)Cl

>  <InChI Std. ID>
InChI=1S/C25H29ClN4O2S/c1-17-9-13-29(14-10-17)12-2-11-27-23(31)19-5-8-21-22(15-19)28-25(33)30(24(21)32)16-18-3-6-20(26)7-4-18/h3-8,15,17H,2,9-14,16H2,1H3,(H,27,31)(H,28,33)

>  <InChI Key>
DBDVPOWGJBLQMN-UHFFFAOYSA-N

