
 CHEMBL403103

 43 45  0  0  0  0  0  0  0  0999 V2000
    2.1087   -1.6773    0.3837 C   0  0  0  0  0
    3.1589   -0.7313   -0.2022 C   0  0  0  0  0
    3.4859   -1.1003   -1.6258 C   0  0  0  0  0
    4.3090   -2.1940   -1.9333 C   0  0  0  0  0
    4.5392   -2.5445   -3.2626 C   0  0  0  0  0
    3.9407   -1.8141   -4.2877 C   0  0  0  0  0
    3.1192   -0.7265   -3.9845 C   0  0  0  0  0
    2.9035   -0.3521   -2.6557 C   0  0  0  0  0
    2.0809    0.7280   -2.3265 N   0  0  0  0  0
    2.0647    1.3223   -1.0999 C   0  0  0  0  0
    1.5283    2.4915   -1.0100 N   0  0  0  0  0
    1.3988    3.2083    0.2781 C   0  0  0  0  0
    0.4962    2.4382    1.2497 C   0  0  0  0  0
   -0.2694    3.3419    2.2155 C   0  0  0  0  0
    0.6120    4.1673    3.1520 C   0  0  0  0  0
    1.5168    5.1560    2.4217 C   0  0  0  0  0
    2.7381    4.5328    1.9211 N   0  0  0  0  0
    2.7577    3.5608    0.9214 C   0  0  0  0  0
    3.8032    2.9744    0.6251 O   0  0  0  0  0
    3.9759    4.8720    2.6050 C   0  0  0  0  0
    2.6619    0.6279   -0.0879 N   0  0  0  0  0
    1.8760   -1.4051    1.4190 H   0  0  0  0  0
    2.4580   -2.7152    0.3781 H   0  0  0  0  0
    1.1713   -1.6386   -0.1843 H   0  0  0  0  0
    4.0740   -0.8057    0.3981 H   0  0  0  0  0
    4.7649   -2.7794   -1.1389 H   0  0  0  0  0
    5.1776   -3.3918   -3.4998 H   0  0  0  0  0
    4.1133   -2.0909   -5.3245 H   0  0  0  0  0
    2.6586   -0.1671   -4.7941 H   0  0  0  0  0
    1.7707    1.3268   -3.0782 H   0  0  0  0  0
    0.9150    4.1521    0.0022 H   0  0  0  0  0
    1.0826    1.7176    1.8329 H   0  0  0  0  0
   -0.2437    1.8564    0.6852 H   0  0  0  0  0
   -0.9262    4.0115    1.6463 H   0  0  0  0  0
   -0.9276    2.7130    2.8278 H   0  0  0  0  0
   -0.0534    4.7343    3.8146 H   0  0  0  0  0
    1.2054    3.5024    3.7914 H   0  0  0  0  0
    0.9916    5.6358    1.5892 H   0  0  0  0  0
    1.8018    5.9574    3.1140 H   0  0  0  0  0
    4.8502    4.4146    2.1355 H   0  0  0  0  0
    3.9085    4.5269    3.6409 H   0  0  0  0  0
    4.1021    5.9588    2.5882 H   0  0  0  0  0
    3.2923    1.2358    0.4382 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2 21  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 26  1  0  0  0
  5  6  2  0  0  0
  5 27  1  0  0  0
  6  7  1  0  0  0
  6 28  1  0  0  0
  7  8  2  0  0  0
  7 29  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 30  1  0  0  0
 10 21  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 18  1  0  0  0
 12 13  1  0  0  0
 12 31  1  0  0  0
 13 14  1  0  0  0
 13 32  1  0  0  0
 13 33  1  0  0  0
 14 15  1  0  0  0
 14 34  1  0  0  0
 14 35  1  0  0  0
 15 16  1  0  0  0
 15 36  1  0  0  0
 15 37  1  0  0  0
 16 17  1  0  0  0
 16 38  1  0  0  0
 16 39  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 20 40  1  0  0  0
 20 41  1  0  0  0
 20 42  1  0  0  0
 21 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL403103

>  <PubChem CID>
136152969

>  <Formula>
C16H22N4O

>  <Molecular Weight>
286.379000

>  <IUPAC Name>
1-methyl-3-[(4-methyl-3,4-dihydro-1H-quinazolin-2-ylidene)amino]azepan-2-one

>  <XlogP>
1.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC1C2=CC=CC=C2NC(=NC3CCCCN(C3=O)C)N1

>  <Isomeric SMILES>
CC1C2=CC=CC=C2NC(=NC3CCCCN(C3=O)C)N1

>  <InChI Std. ID>
InChI=1S/C16H22N4O/c1-11-12-7-3-4-8-13(12)18-16(17-11)19-14-9-5-6-10-20(2)15(14)21/h3-4,7-8,11,14H,5-6,9-10H2,1-2H3,(H2,17,18,19)

>  <InChI Key>
CJPGCACCPJLCFS-UHFFFAOYSA-N

