
 CHEMBL509961

 51 55  0  0  0  0  0  0  0  0999 V2000
    1.0221    0.8841   -0.2847 C   0  0  0  0  0
    0.4269    0.4178   -1.5331 N   0  0  0  0  0
    0.8868    1.2172   -2.6902 C   0  0  0  0  0
    2.3435    0.9605   -3.1447 C   0  0  0  0  0
    2.5596   -0.4733   -3.3560 N   0  0  0  0  0
    2.1702   -1.3360   -2.2369 C   0  0  0  0  0
    0.7243   -1.0116   -1.7846 C   0  0  0  0  0
    3.7231   -0.8350   -4.0197 C   0  0  0  0  0
    4.0086   -2.1372   -4.1425 N   0  0  0  0  0
    5.0541   -2.4967   -4.8901 C   0  0  0  0  0
    5.8799   -1.5714   -5.5325 C   0  0  0  0  0
    6.9742   -2.0269   -6.3127 C   0  0  0  0  0
    7.2136   -3.3896   -6.4603 C   0  0  0  0  0
    6.3889   -4.3085   -5.8287 C   0  0  0  0  0
    5.3235   -3.8512   -5.0463 C   0  0  0  0  0
    8.5244   -3.9335   -7.4291 Cl  0  0  0  0  0
    5.5297   -0.2295   -5.3338 C   0  0  0  0  0
    4.4714    0.1220   -4.5838 N   0  0  0  0  0
    6.3179    0.7905   -5.9111 N   0  0  0  0  0
    5.8333    2.1444   -5.6520 C   0  0  0  0  0
    6.6996    3.1969   -6.2862 C   0  0  0  0  0
    7.8102    3.8182   -5.7551 C   0  0  0  0  0
    8.3859    4.7948   -6.6340 C   0  0  0  0  0
    9.5036    5.6456   -6.4595 C   0  0  0  0  0
    9.8818    6.5339   -7.4707 C   0  0  0  0  0
    9.1658    6.5889   -8.6584 C   0  0  0  0  0
    8.0599    5.7598   -8.8599 C   0  0  0  0  0
    7.6812    4.8681   -7.8375 C   0  0  0  0  0
    6.3623    3.7612   -7.8615 S   0  0  0  0  0
    0.6241    0.3130    0.5615 H   0  0  0  0  0
    0.7518    1.9307   -0.1050 H   0  0  0  0  0
    2.1132    0.8053   -0.2674 H   0  0  0  0  0
    0.7475    2.2862   -2.4891 H   0  0  0  0  0
    0.2207    0.9874   -3.5329 H   0  0  0  0  0
    2.4964    1.5257   -4.0729 H   0  0  0  0  0
    3.0476    1.3454   -2.3963 H   0  0  0  0  0
    2.1933   -2.3967   -2.5135 H   0  0  0  0  0
    2.8637   -1.1952   -1.3982 H   0  0  0  0  0
    0.0381   -1.3535   -2.5713 H   0  0  0  0  0
    0.4748   -1.6086   -0.8983 H   0  0  0  0  0
    7.6333   -1.3137   -6.8000 H   0  0  0  0  0
    6.5611   -5.3768   -5.9354 H   0  0  0  0  0
    4.6784   -4.5757   -4.5523 H   0  0  0  0  0
    6.3975    0.6278   -6.9110 H   0  0  0  0  0
    5.8185    2.3338   -4.5697 H   0  0  0  0  0
    4.8028    2.2596   -6.0158 H   0  0  0  0  0
    8.1969    3.5895   -4.7690 H   0  0  0  0  0
   10.0719    5.6114   -5.5332 H   0  0  0  0  0
   10.7412    7.1837   -7.3236 H   0  0  0  0  0
    9.4662    7.2823   -9.4405 H   0  0  0  0  0
    7.5012    5.8044   -9.7904 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  6 38  1  0  0  0
  7 39  1  0  0  0
  7 40  1  0  0  0
  8 18  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 17  1  0  0  0
 12 13  2  0  0  0
 12 41  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 42  1  0  0  0
 15 43  1  0  0  0
 17 18  2  0  0  0
 17 19  1  0  0  0
 19 20  1  0  0  0
 19 44  1  0  0  0
 20 21  1  0  0  0
 20 45  1  0  0  0
 20 46  1  0  0  0
 21 29  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 22 47  1  0  0  0
 23 28  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 24 48  1  0  0  0
 25 26  2  0  0  0
 25 49  1  0  0  0
 26 27  1  0  0  0
 26 50  1  0  0  0
 27 28  2  0  0  0
 27 51  1  0  0  0
 28 29  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL509961

>  <PubChem CID>
25178556

>  <Formula>
C22H22ClN5S

>  <Molecular Weight>
423.963000

>  <IUPAC Name>
N-(1-benzothiophen-2-ylmethyl)-6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-amine

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN1CCN(CC1)C2=NC3=C(C=C(C=C3)Cl)C(=N2)NCC4=CC5=CC=CC=C5S4

>  <Isomeric SMILES>
CN1CCN(CC1)C2=NC3=C(C=C(C=C3)Cl)C(=N2)NCC4=CC5=CC=CC=C5S4

>  <InChI Std. ID>
InChI=1S/C22H22ClN5S/c1-27-8-10-28(11-9-27)22-25-19-7-6-16(23)13-18(19)21(26-22)24-14-17-12-15-4-2-3-5-20(15)29-17/h2-7,12-13H,8-11,14H2,1H3,(H,24,25,26)

>  <InChI Key>
BBGGFNJGPUEVOH-UHFFFAOYSA-N

