
 CHEMBL486840

 63 67  0  0  0  0  0  0  0  0999 V2000
    4.2383   -1.3085    1.3159 C   0  0  0  0  0
    3.3952   -0.1693    1.3801 O   0  0  0  0  0
    3.8880    1.0406    0.9717 C   0  0  0  0  0
    5.1149    1.3324    0.3657 C   0  0  0  0  0
    5.4172    2.6682    0.0564 C   0  0  0  0  0
    4.5378    3.7163    0.3103 C   0  0  0  0  0
    3.2983    3.4243    0.8634 C   0  0  0  0  0
    2.9929    2.0886    1.2151 C   0  0  0  0  0
    2.4422    4.5248    1.0170 C   0  0  0  0  0
    2.8203    5.7743    0.6909 N   0  0  0  0  0
    4.0473    5.9670    0.1883 C   0  0  0  0  0
    4.9091    4.9579   -0.0071 N   0  0  0  0  0
    4.4466    7.2747   -0.1322 N   0  0  0  0  0
    3.4037    7.9955   -0.8721 C   0  0  0  0  0
    3.8170    9.4546   -1.0815 C   0  0  0  0  0
    5.1934    9.5878   -1.7639 C   0  0  0  0  0
    6.2008    8.8102   -0.8963 C   0  0  0  0  0
    5.7866    7.3494   -0.7225 C   0  0  0  0  0
    5.2001    9.1313   -3.1712 N   0  0  0  0  0
    4.2412    9.8299   -4.0327 C   0  0  0  0  0
    4.6925    9.4155   -5.4200 C   0  0  0  0  0
    6.2067    9.4207   -5.3211 C   0  0  0  0  0
    6.5059    9.2906   -3.8313 C   0  0  0  0  0
    1.1116    4.2879    1.4666 N   0  0  0  0  0
    0.1943    5.2432    1.9499 C   0  0  0  0  0
    0.5935    6.2908    2.7897 C   0  0  0  0  0
   -0.3415    7.1898    3.3109 C   0  0  0  0  0
   -1.6888    7.0449    2.9955 C   0  0  0  0  0
   -2.1107    5.9996    2.1790 C   0  0  0  0  0
   -1.1732    5.0951    1.6729 C   0  0  0  0  0
   -2.8415    8.1570    3.6241 Cl  0  0  0  0  0
    5.9493    0.2986    0.0332 O   0  0  0  0  0
    7.3363    0.5879   -0.0648 C   0  0  0  0  0
    3.7097   -2.1376    1.7984 H   0  0  0  0  0
    5.1697   -1.1565    1.8696 H   0  0  0  0  0
    4.4189   -1.6023    0.2771 H   0  0  0  0  0
    6.3524    2.9307   -0.4302 H   0  0  0  0  0
    2.0451    1.8559    1.6979 H   0  0  0  0  0
    2.4556    8.0037   -0.3189 H   0  0  0  0  0
    3.2180    7.5148   -1.8414 H   0  0  0  0  0
    3.0393    9.9869   -1.6398 H   0  0  0  0  0
    3.8676    9.9488   -0.1012 H   0  0  0  0  0
    5.4744   10.6494   -1.7400 H   0  0  0  0  0
    7.2145    8.8622   -1.3092 H   0  0  0  0  0
    6.2564    9.2865    0.0918 H   0  0  0  0  0
    5.8217    6.8283   -1.6882 H   0  0  0  0  0
    6.5244    6.8802   -0.0581 H   0  0  0  0  0
    4.3109   10.9190   -3.9179 H   0  0  0  0  0
    3.2087    9.5145   -3.8561 H   0  0  0  0  0
    4.3383    8.4029   -5.6504 H   0  0  0  0  0
    4.3248   10.0887   -6.2002 H   0  0  0  0  0
    6.6444    8.6049   -5.9051 H   0  0  0  0  0
    6.6090   10.3655   -5.7038 H   0  0  0  0  0
    7.1466    8.4231   -3.6426 H   0  0  0  0  0
    7.0343   10.1902   -3.4914 H   0  0  0  0  0
    0.6757    3.6287    0.8302 H   0  0  0  0  0
    1.6432    6.4071    3.0544 H   0  0  0  0  0
   -0.0069    7.9933    3.9623 H   0  0  0  0  0
   -3.1622    5.8790    1.9362 H   0  0  0  0  0
   -1.5226    4.2781    1.0451 H   0  0  0  0  0
    7.7024    1.0868    0.8408 H   0  0  0  0  0
    7.5595    1.1767   -0.9610 H   0  0  0  0  0
    7.8671   -0.3641   -0.1598 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  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  5  6  2  0  0  0
  5 37  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 38  1  0  0  0
  9 10  2  0  0  0
  9 24  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 14 40  1  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 15 42  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 16 43  1  0  0  0
 17 18  1  0  0  0
 17 44  1  0  0  0
 17 45  1  0  0  0
 18 46  1  0  0  0
 18 47  1  0  0  0
 19 23  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 48  1  0  0  0
 20 49  1  0  0  0
 21 22  1  0  0  0
 21 50  1  0  0  0
 21 51  1  0  0  0
 22 23  1  0  0  0
 22 52  1  0  0  0
 22 53  1  0  0  0
 23 54  1  0  0  0
 23 55  1  0  0  0
 24 25  1  0  0  0
 24 56  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 57  1  0  0  0
 27 28  2  0  0  0
 27 58  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  2  0  0  0
 29 59  1  0  0  0
 30 60  1  0  0  0
 32 33  1  0  0  0
 33 61  1  0  0  0
 33 62  1  0  0  0
 33 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL486840

>  <PubChem CID>
25141301

>  <Formula>
C25H30ClN5O2

>  <Molecular Weight>
467.998000

>  <IUPAC Name>
N-(4-chlorophenyl)-6,7-dimethoxy-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-4-amine

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCC(CC3)N4CCCC4)NC5=CC=C(C=C5)Cl)OC

>  <Isomeric SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCC(CC3)N4CCCC4)NC5=CC=C(C=C5)Cl)OC

>  <InChI Std. ID>
InChI=1S/C25H30ClN5O2/c1-32-22-15-20-21(16-23(22)33-2)28-25(29-24(20)27-18-7-5-17(26)6-8-18)31-13-9-19(10-14-31)30-11-3-4-12-30/h5-8,15-16,19H,3-4,9-14H2,1-2H3,(H,27,28,29)

>  <InChI Key>
HGXZQFOHAJZQST-UHFFFAOYSA-N

