
 SR-01000300690

 51 54  0  0  0  0  0  0  0  0999 V2000
    1.0541    0.9760    0.8795 C   0  0  0  0  0
    2.3995    0.5773    0.3480 C   0  0  0  0  0
    3.4328    1.5150    0.2448 C   0  0  0  0  0
    4.7057    1.1702   -0.2626 C   0  0  0  0  0
    4.9443   -0.1778   -0.6175 C   0  0  0  0  0
    3.9062   -1.1166   -0.4953 C   0  0  0  0  0
    2.6486   -0.7434   -0.0209 C   0  0  0  0  0
    6.2767   -0.6485   -1.1355 C   0  0  0  0  0
    5.8011    2.2363   -0.3734 C   0  0  0  0  0
    5.3141    3.5934   -0.8364 C   0  0  0  0  0
    5.1240    4.5954    0.0542 C   0  0  0  0  0
    5.4945    4.3660    1.3683 N   0  0  0  0  0
    6.1782    3.2802    1.8240 C   0  0  0  0  0
    6.5335    3.1827    2.9928 O   0  0  0  0  0
    6.4890    2.3439    0.8972 N   0  0  0  0  0
    4.5112    5.9605   -0.2052 C   0  0  0  0  0
    3.0816    5.9522    0.0693 N   0  0  0  0  0
    2.1146    5.6071   -0.8359 C   0  0  0  0  0
    0.9173    5.6199   -0.2973 N   0  0  0  0  0
    1.1113    6.0201    1.0013 C   0  0  0  0  0
    0.1687    6.2100    2.0226 C   0  0  0  0  0
    0.6120    6.6333    3.2807 C   0  0  0  0  0
    1.9672    6.8685    3.5162 C   0  0  0  0  0
    2.9233    6.6871    2.5095 C   0  0  0  0  0
    2.4618    6.2530    1.2601 C   0  0  0  0  0
    5.0178    3.7441   -2.2874 C   0  0  0  0  0
    4.8353    4.8177   -2.8414 O   0  0  0  0  0
    4.9990    2.5400   -2.9039 O   0  0  0  0  0
    4.6642    2.5380   -4.2952 C   0  0  0  0  0
    0.9519    2.0652    0.9349 H   0  0  0  0  0
    0.9102    0.5659    1.8837 H   0  0  0  0  0
    0.2609    0.6060    0.2214 H   0  0  0  0  0
    3.2284    2.5338    0.5693 H   0  0  0  0  0
    4.0702   -2.1572   -0.7685 H   0  0  0  0  0
    1.8651   -1.4932    0.0645 H   0  0  0  0  0
    6.2941   -1.7350   -1.2747 H   0  0  0  0  0
    7.0724   -0.4026   -0.4250 H   0  0  0  0  0
    6.4913   -0.1883   -2.1051 H   0  0  0  0  0
    6.5782    1.9079   -1.0724 H   0  0  0  0  0
    5.3137    5.0584    2.0854 H   0  0  0  0  0
    6.9137    1.5124    1.2837 H   0  0  0  0  0
    4.6533    6.3391   -1.2180 H   0  0  0  0  0
    4.9704    6.7155    0.4449 H   0  0  0  0  0
    2.3365    5.3488   -1.8639 H   0  0  0  0  0
   -0.8831    6.0313    1.8292 H   0  0  0  0  0
   -0.1102    6.7833    4.0799 H   0  0  0  0  0
    2.2867    7.2014    4.5022 H   0  0  0  0  0
    3.9702    6.8858    2.7058 H   0  0  0  0  0
    5.5843    2.4413   -4.8779 H   0  0  0  0  0
    4.1136    3.4301   -4.6094 H   0  0  0  0  0
    4.0345    1.6645   -4.4878 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 34  1  0  0  0
  7 35  1  0  0  0
  8 36  1  0  0  0
  8 37  1  0  0  0
  8 38  1  0  0  0
  9 15  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
 10 11  2  0  0  0
 10 26  1  0  0  0
 11 12  1  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 41  1  0  0  0
 16 17  1  0  0  0
 16 42  1  0  0  0
 16 43  1  0  0  0
 17 25  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 44  1  0  0  0
 19 20  1  0  0  0
 20 25  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 21 45  1  0  0  0
 22 23  2  0  0  0
 22 46  1  0  0  0
 23 24  1  0  0  0
 23 47  1  0  0  0
 24 25  2  0  0  0
 24 48  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 29  1  0  0  0
 29 49  1  0  0  0
 29 50  1  0  0  0
 29 51  1  0  0  0
M  END

>  <Chemical Name>
SR-01000300690

>  <PubChem CID>
2983279

>  <Formula>
C22H22N4O3

>  <Molecular Weight>
390.443000

>  <IUPAC Name>
methyl 6-(benzimidazol-1-ylmethyl)-4-(2,5-dimethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC(=C(C=C1)C)C2C(=C(NC(=O)N2)CN3C=NC4=CC=CC=C43)C(=O)OC

>  <Isomeric SMILES>
CC1=CC(=C(C=C1)C)C2C(=C(NC(=O)N2)CN3C=NC4=CC=CC=C43)C(=O)OC

>  <InChI Std. ID>
InChI=1S/C22H22N4O3/c1-13-8-9-14(2)15(10-13)20-19(21(27)29-3)17(24-22(28)25-20)11-26-12-23-16-6-4-5-7-18(16)26/h4-10,12,20H,11H2,1-3H3,(H2,24,25,28)

>  <InChI Key>
ABZOSAGKSZSRQP-UHFFFAOYSA-N

