
 CHEMBL3085393

 38 40  0  0  0  0  0  0  0  0999 V2000
    4.4418    7.5201   -0.8833 C   0  0  0  0  0
    5.1351    6.2405   -0.8294 N   0  0  0  0  0
    4.4299    5.2667    0.0114 C   0  0  0  0  0
    5.1917    3.9399    0.0552 C   0  0  0  0  0
    4.5807    3.2160    1.2560 C   0  0  0  0  0
    4.1404    4.2888    2.1382 N   0  0  0  0  0
    4.3020    5.5966    1.5161 C   0  0  0  0  0
    4.3351    4.1960    3.4962 C   0  0  0  0  0
    4.6667    3.0106    4.0239 N   0  0  0  0  0
    4.8924    2.9411    5.3360 C   0  0  0  0  0
    4.7608    4.0404    6.1873 C   0  0  0  0  0
    5.0472    3.8977    7.5695 C   0  0  0  0  0
    5.4460    2.6683    8.0824 C   0  0  0  0  0
    5.5641    1.5728    7.2396 C   0  0  0  0  0
    5.2862    1.7220    5.8774 C   0  0  0  0  0
    5.7957    2.5066    9.7573 Cl  0  0  0  0  0
    4.3524    5.2281    5.5642 C   0  0  0  0  0
    4.1684    5.3007    4.2360 N   0  0  0  0  0
    4.1607    6.3913    6.3481 N   0  0  0  0  0
    3.6994    7.5507    5.5988 C   0  0  0  0  0
    4.9752    8.1912   -1.5638 H   0  0  0  0  0
    4.4045    8.0042    0.0975 H   0  0  0  0  0
    3.4232    7.4045   -1.2666 H   0  0  0  0  0
    6.0785    6.3859   -0.4694 H   0  0  0  0  0
    3.4313    5.0759   -0.4056 H   0  0  0  0  0
    6.2610    4.1082    0.2387 H   0  0  0  0  0
    5.0949    3.3613   -0.8689 H   0  0  0  0  0
    3.7110    2.6254    0.9465 H   0  0  0  0  0
    5.3224    2.5387    1.6931 H   0  0  0  0  0
    3.4440    6.2505    1.7066 H   0  0  0  0  0
    5.2162    6.0908    1.8716 H   0  0  0  0  0
    4.9758    4.7560    8.2331 H   0  0  0  0  0
    5.8761    0.6059    7.6235 H   0  0  0  0  0
    5.3880    0.8632    5.2162 H   0  0  0  0  0
    3.5208    6.1664    7.1054 H   0  0  0  0  0
    4.4268    7.8532    4.8373 H   0  0  0  0  0
    3.5803    8.3928    6.2880 H   0  0  0  0  0
    2.7262    7.3676    5.1300 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  3  7  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  4  5  1  0  0  0
  4 26  1  0  0  0
  4 27  1  0  0  0
  5  6  1  0  0  0
  5 28  1  0  0  0
  5 29  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  7 30  1  0  0  0
  7 31  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 32  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 33  1  0  0  0
 15 34  1  0  0  0
 17 18  2  0  0  0
 17 19  1  0  0  0
 19 20  1  0  0  0
 19 35  1  0  0  0
 20 36  1  0  0  0
 20 37  1  0  0  0
 20 38  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3085393

>  <PubChem CID>
76313483

>  <Formula>
C14H18ClN5

>  <Molecular Weight>
291.783000

>  <IUPAC Name>
6-chloro-N-methyl-2-[(3S)-3-(methylamino)pyrrolidin-1-yl]quinazolin-4-amine

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CNC1CCN(C1)C2=NC3=C(C=C(C=C3)Cl)C(=N2)NC

>  <Isomeric SMILES>
CN[C@H]1CCN(C1)C2=NC3=C(C=C(C=C3)Cl)C(=N2)NC

>  <InChI Std. ID>
InChI=1S/C14H18ClN5/c1-16-10-5-6-20(8-10)14-18-12-4-3-9(15)7-11(12)13(17-2)19-14/h3-4,7,10,16H,5-6,8H2,1-2H3,(H,17,18,19)/t10-/m0/s1

>  <InChI Key>
AHBHRWUKLFIOIQ-JTQLQIEISA-N

