
 CHEMBL2431132

 58 62  0  0  0  0  0  0  0  0999 V2000
    2.7311   -0.5530   -1.8294 C   0  0  0  0  0
    3.4482   -0.3417   -0.6209 O   0  0  0  0  0
    3.7342    0.9570   -0.2902 C   0  0  0  0  0
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    5.1282    2.4800    0.9697 C   0  0  0  0  0
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    3.0199    2.0569   -0.7547 C   0  0  0  0  0
    2.6172    4.5351   -0.7038 C   0  0  0  0  0
    3.0600    5.7646   -0.3876 N   0  0  0  0  0
    4.1716    5.8672    0.3655 C   0  0  0  0  0
    4.8421    4.8013    0.8465 N   0  0  0  0  0
    4.7443    7.2341    0.6646 C   0  0  0  0  0
    3.8869    8.4772    0.6686 C   0  0  0  0  0
    4.3931    7.9197    1.9656 C   0  0  0  0  0
    1.4425    4.4147   -1.4597 N   0  0  0  0  0
    0.9917    5.6103   -2.1928 C   0  0  0  0  0
   -0.0059    5.1672   -3.2843 C   0  0  0  0  0
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    0.3057    3.8037   -0.7431 C   0  0  0  0  0
   -2.6217    4.9459   -2.5279 S   0  0  0  0  0
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    5.4551    0.0591    1.0510 O   0  0  0  0  0
    6.0198    0.1509    2.3532 C   0  0  0  0  0
    2.7085   -1.6308   -2.0219 H   0  0  0  0  0
    3.2311   -0.0712   -2.6771 H   0  0  0  0  0
    1.6935   -0.2152   -1.7396 H   0  0  0  0  0
    5.9814    2.6690    1.6116 H   0  0  0  0  0
    2.2046    1.9229   -1.4572 H   0  0  0  0  0
    5.7650    7.3673    0.3177 H   0  0  0  0  0
    2.8298    8.3788    0.4477 H   0  0  0  0  0
    4.3317    9.3936    0.2982 H   0  0  0  0  0
    5.1838    8.4526    2.4811 H   0  0  0  0  0
    3.6772    7.4406    2.6248 H   0  0  0  0  0
    1.8333    6.1160   -2.6840 H   0  0  0  0  0
    0.5145    6.3279   -1.5117 H   0  0  0  0  0
   -0.4184    6.0503   -3.7821 H   0  0  0  0  0
    0.5340    4.6066   -4.0574 H   0  0  0  0  0
   -1.4996    2.7553   -1.3055 H   0  0  0  0  0
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    0.6059    2.9950   -0.0690 H   0  0  0  0  0
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    5.2917    0.5241    3.0814 H   0  0  0  0  0
    6.9222    0.7703    2.3459 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  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 31  1  0  0  0
  5  6  2  0  0  0
  5 36  1  0  0  0
  6 12  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
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  8 37  1  0  0  0
  9 10  2  0  0  0
  9 16  1  0  0  0
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 32 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2431132

>  <PubChem CID>
56593283

>  <Formula>
C23H26N4O4S

>  <Molecular Weight>
454.545000

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

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

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

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

>  <InChI Std. ID>
InChI=1S/C23H26N4O4S/c1-30-20-14-18-19(15-21(20)31-2)24-22(16-8-9-16)25-23(18)26-10-12-27(13-11-26)32(28,29)17-6-4-3-5-7-17/h3-7,14-16H,8-13H2,1-2H3

>  <InChI Key>
MHFYXZJTMQZPBR-UHFFFAOYSA-N

