
 CHEMBL404372

 23 24  0  0  0  0  0  0  0  0999 V2000
    0.9680    0.1583   -0.1601 C   0  0  0  0  0
    2.4905    0.0413   -0.0032 C   0  0  0  0  0
    3.0077   -1.2681   -0.5780 C   0  0  0  0  0
    3.7448   -1.2165   -1.7738 C   0  0  0  0  0
    4.2145   -2.3931   -2.3686 C   0  0  0  0  0
    3.9401   -3.6316   -1.7944 C   0  0  0  0  0
    3.2232   -3.6946   -0.6027 C   0  0  0  0  0
    2.7679   -2.5217    0.0096 C   0  0  0  0  0
    1.9494   -2.6940    1.5225 Cl  0  0  0  0  0
    4.1254    0.0306   -2.2766 N   0  0  0  0  0
    3.7540    1.1689   -1.6465 C   0  0  0  0  0
    3.0435    1.2876   -0.5842 N   0  0  0  0  0
    4.2422    2.2811   -2.2494 N   0  0  0  0  0
    0.6092    1.1003    0.2697 H   0  0  0  0  0
    0.4282   -0.6536    0.3330 H   0  0  0  0  0
    0.6804    0.1505   -1.2181 H   0  0  0  0  0
    2.7477    0.0664    1.0626 H   0  0  0  0  0
    4.8120   -2.3506   -3.2757 H   0  0  0  0  0
    4.3041   -4.5437   -2.2605 H   0  0  0  0  0
    3.0304   -4.6623   -0.1454 H   0  0  0  0  0
    4.3836    0.0890   -3.2491 H   0  0  0  0  0
    4.0357    3.0919   -1.6717 H   0  0  0  0  0
    5.2377    2.2267   -2.4292 H   0  0  0  0  0
  1  2  1  0  0  0
  1 14  1  0  0  0
  1 15  1  0  0  0
  1 16  1  0  0  0
  2 12  1  0  0  0
  2  3  1  0  0  0
  2 17  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 10  1  0  0  0
  5  6  2  0  0  0
  5 18  1  0  0  0
  6  7  1  0  0  0
  6 19  1  0  0  0
  7  8  2  0  0  0
  7 20  1  0  0  0
  8  9  1  0  0  0
 10 11  1  0  0  0
 10 21  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 13 22  1  0  0  0
 13 23  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL404372

>  <PubChem CID>
44456033

>  <Formula>
C9H10ClN3

>  <Molecular Weight>
195.650000

>  <IUPAC Name>
(4S)-5-chloro-4-methyl-1,4-dihydroquinazolin-2-amine

>  <XlogP>
1.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
1

>  <Canonical SMILES>
CC1C2=C(C=CC=C2Cl)NC(=N1)N

>  <Isomeric SMILES>
C[C@H]1C2=C(C=CC=C2Cl)NC(=N1)N

>  <InChI Std. ID>
InChI=1S/C9H10ClN3/c1-5-8-6(10)3-2-4-7(8)13-9(11)12-5/h2-5H,1H3,(H3,11,12,13)/t5-/m0/s1

>  <InChI Key>
XFMPGBXLGWZMQP-YFKPBYRVSA-N

