
 CHEMBL166737

 56 59  0  0  0  0  0  0  0  0999 V2000
    3.9466    2.9310   -5.8802 C   0  0  0  0  0
    3.1818    1.6639   -5.5001 C   0  0  0  0  0
    2.6847    0.9676   -6.7664 C   0  0  0  0  0
    4.0393    0.7284   -4.8343 O   0  0  0  0  0
    4.4736    1.0218   -3.5730 C   0  0  0  0  0
    3.8425    1.8714   -2.6642 C   0  0  0  0  0
    4.4050    2.0979   -1.4031 C   0  0  0  0  0
    5.5915    1.4635   -1.0379 C   0  0  0  0  0
    6.2079    0.5909   -1.9358 C   0  0  0  0  0
    5.6507    0.3712   -3.1997 C   0  0  0  0  0
    7.4009   -0.0814   -1.5731 N   0  0  0  0  0
    7.3573   -1.2965   -0.8990 C   0  0  0  0  0
    8.4179   -2.0058   -0.6499 N   0  0  0  0  0
    9.6661   -1.5174   -1.0492 C   0  0  0  0  0
   10.8065   -2.2742   -0.7645 C   0  0  0  0  0
   12.0742   -1.8260   -1.1471 C   0  0  0  0  0
   12.2127   -0.6111   -1.8173 C   0  0  0  0  0
   11.0840    0.1522   -2.1073 C   0  0  0  0  0
    9.8154   -0.3091   -1.7236 C   0  0  0  0  0
    8.6025    0.4662   -2.0271 C   0  0  0  0  0
    8.7097    1.5213   -2.6502 O   0  0  0  0  0
    5.9785   -1.8342   -0.4703 C   0  0  0  0  0
    6.0854   -3.0857    0.2736 N   0  0  0  0  0
    5.8068   -3.3175    1.5879 C   0  0  0  0  0
    5.0806   -2.2328    2.6319 S   0  0  0  0  0
    6.0242   -4.5893    2.0455 N   0  0  0  0  0
    6.8847   -5.5977    1.5725 C   0  0  0  0  0
    8.0524   -5.3268    0.8536 C   0  0  0  0  0
    8.8693   -6.3688    0.4067 C   0  0  0  0  0
    8.5242   -7.6866    0.6933 C   0  0  0  0  0
    7.3851   -7.9686    1.4437 C   0  0  0  0  0
    6.5763   -6.9223    1.8978 C   0  0  0  0  0
    9.6158   -9.0984    0.0724 Br  0  0  0  0  0
    4.2697    3.4829   -4.9922 H   0  0  0  0  0
    3.3276    3.6009   -6.4848 H   0  0  0  0  0
    4.8541    2.6848   -6.4428 H   0  0  0  0  0
    2.3032    1.8982   -4.8895 H   0  0  0  0  0
    3.5233    0.6726   -7.4075 H   0  0  0  0  0
    2.0153    1.6154   -7.3408 H   0  0  0  0  0
    2.1462    0.0485   -6.5111 H   0  0  0  0  0
    2.9131    2.3761   -2.9054 H   0  0  0  0  0
    3.9164    2.7752   -0.7066 H   0  0  0  0  0
    6.0276    1.6563   -0.0608 H   0  0  0  0  0
    6.1369   -0.2952   -3.9076 H   0  0  0  0  0
   10.7066   -3.2204   -0.2394 H   0  0  0  0  0
   12.9531   -2.4253   -0.9197 H   0  0  0  0  0
   13.1981   -0.2601   -2.1145 H   0  0  0  0  0
   11.1871    1.0994   -2.6319 H   0  0  0  0  0
    5.3991   -2.0619   -1.3709 H   0  0  0  0  0
    5.4494   -1.0787    0.1109 H   0  0  0  0  0
    6.4718   -3.8542   -0.2547 H   0  0  0  0  0
    5.4878   -4.8116    2.8773 H   0  0  0  0  0
    8.3734   -4.3047    0.6715 H   0  0  0  0  0
    9.7725   -6.1379   -0.1516 H   0  0  0  0  0
    7.1144   -8.9952    1.6766 H   0  0  0  0  0
    5.6847   -7.1584    2.4732 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  4  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
 10 44  1  0  0  0
 11 12  1  0  0  0
 11 20  1  0  0  0
 12 13  2  0  0  0
 12 22  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 45  1  0  0  0
 16 17  2  0  0  0
 16 46  1  0  0  0
 17 18  1  0  0  0
 17 47  1  0  0  0
 18 19  2  0  0  0
 18 48  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22 49  1  0  0  0
 22 50  1  0  0  0
 23 24  1  0  0  0
 23 51  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  1  0  0  0
 26 52  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 53  1  0  0  0
 29 30  2  0  0  0
 29 54  1  0  0  0
 30 31  1  0  0  0
 30 33  1  0  0  0
 31 32  2  0  0  0
 31 55  1  0  0  0
 32 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL166737

>  <PubChem CID>
44379640

>  <Formula>
C25H23BrN4O2S

>  <Molecular Weight>
523.449000

>  <IUPAC Name>
1-(4-bromophenyl)-3-[[4-oxo-3-(3-propan-2-yloxyphenyl)quinazolin-2-yl]methyl]thiourea

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)OC1=CC=CC(=C1)N2C(=NC3=CC=CC=C3C2=O)CNC(=S)NC4=CC=C(C=C4)Br

>  <Isomeric SMILES>
CC(C)OC1=CC=CC(=C1)N2C(=NC3=CC=CC=C3C2=O)CNC(=S)NC4=CC=C(C=C4)Br

>  <InChI Std. ID>
InChI=1S/C25H23BrN4O2S/c1-16(2)32-20-7-5-6-19(14-20)30-23(29-22-9-4-3-8-21(22)24(30)31)15-27-25(33)28-18-12-10-17(26)11-13-18/h3-14,16H,15H2,1-2H3,(H2,27,28,33)

>  <InChI Key>
DFLAXXYUMGWHNF-UHFFFAOYSA-N

