
 CHEMBL2431131

 55 59  0  0  0  0  0  0  0  0999 V2000
    4.5505   -1.3080    1.1841 C   0  0  0  0  0
    3.8398   -0.3755    0.3839 O   0  0  0  0  0
    4.0867    0.9602    0.5501 C   0  0  0  0  0
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    3.2452    1.7625   -0.2319 C   0  0  0  0  0
    2.5382    4.0580   -0.9843 C   0  0  0  0  0
    2.7218    5.3913   -0.9409 N   0  0  0  0  0
    3.6603    5.8800   -0.1094 C   0  0  0  0  0
    4.4235    5.1042    0.6792 N   0  0  0  0  0
    3.8710    7.3761   -0.0677 C   0  0  0  0  0
    5.1722    7.9676    0.4337 C   0  0  0  0  0
    4.8452    8.0211   -1.0288 C   0  0  0  0  0
    1.5793    3.5383   -1.8716 N   0  0  0  0  0
    0.3067    3.1302   -1.2205 C   0  0  0  0  0
   -0.7333    4.2748   -1.1275 C   0  0  0  0  0
   -0.9346    4.8827   -2.4640 N   0  0  0  0  0
    0.3280    5.4424   -2.9913 C   0  0  0  0  0
    1.3821    4.3192   -3.1166 C   0  0  0  0  0
   -2.1091    5.6398   -2.5912 C   0  0  0  0  0
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    5.8907    0.8187    2.1157 O   0  0  0  0  0
    7.2073    1.3331    2.3000 C   0  0  0  0  0
    4.1608   -2.3047    0.9538 H   0  0  0  0  0
    4.3792   -1.1338    2.2511 H   0  0  0  0  0
    5.6156   -1.3132    0.9325 H   0  0  0  0  0
    5.8154    3.4963    2.0209 H   0  0  0  0  0
    2.5229    1.2762   -0.8857 H   0  0  0  0  0
    2.9750    7.9455    0.1613 H   0  0  0  0  0
    5.9622    7.2958    0.7524 H   0  0  0  0  0
    5.1201    8.8858    1.0064 H   0  0  0  0  0
    4.5780    8.9810   -1.4546 H   0  0  0  0  0
    5.4130    7.3812   -1.6960 H   0  0  0  0  0
    0.4756    2.7124   -0.2209 H   0  0  0  0  0
   -0.1206    2.3207   -1.8262 H   0  0  0  0  0
   -1.6645    3.8614   -0.7240 H   0  0  0  0  0
   -0.3861    5.0405   -0.4223 H   0  0  0  0  0
    0.1656    5.8717   -3.9876 H   0  0  0  0  0
    0.6962    6.2396   -2.3355 H   0  0  0  0  0
    1.0403    3.6130   -3.8843 H   0  0  0  0  0
    2.3317    4.7273   -3.4848 H   0  0  0  0  0
   -1.1589    7.5838   -2.4316 H   0  0  0  0  0
   -3.2114    8.8833   -2.7222 H   0  0  0  0  0
   -5.3934    7.7448   -3.0398 H   0  0  0  0  0
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    7.8373    0.5139    2.6595 H   0  0  0  0  0
    7.2157    2.1158    3.0647 H   0  0  0  0  0
    7.6358    1.6964    1.3593 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  5  6  2  0  0  0
  5 34  1  0  0  0
  6 12  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 35  1  0  0  0
  9 10  2  0  0  0
  9 16  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2431131

>  <PubChem CID>
56593272

>  <Formula>
C23H25ClN4O2

>  <Molecular Weight>
424.929000

>  <IUPAC Name>
4-[4-(2-chlorophenyl)piperazin-1-yl]-2-cyclopropyl-6,7-dimethoxyquinazoline

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)C3CC3)N4CCN(CC4)C5=CC=CC=C5Cl)OC

>  <Isomeric SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)C3CC3)N4CCN(CC4)C5=CC=CC=C5Cl)OC

>  <InChI Std. ID>
InChI=1S/C23H25ClN4O2/c1-29-20-13-16-18(14-21(20)30-2)25-22(15-7-8-15)26-23(16)28-11-9-27(10-12-28)19-6-4-3-5-17(19)24/h3-6,13-15H,7-12H2,1-2H3

>  <InChI Key>
KMQHCXSTAQSUDR-UHFFFAOYSA-N

