
 CHEMBL1593216

 45 47  0  0  0  0  0  0  0  0999 V2000
    5.5198    1.0472   -8.0020 C   0  0  0  0  0
    6.1695    1.3190   -6.6749 C   0  0  0  0  0
    7.3821    0.7197   -6.3044 C   0  0  0  0  0
    7.9451    0.9527   -5.0431 C   0  0  0  0  0
    7.3122    1.7960   -4.1311 C   0  0  0  0  0
    6.1206    2.4230   -4.5102 C   0  0  0  0  0
    5.5505    2.1837   -5.7643 C   0  0  0  0  0
    7.7954    2.0612   -2.8328 N   0  0  0  0  0
    8.8487    1.4385   -2.1783 C   0  0  0  0  0
    9.5459    0.5417   -2.6446 O   0  0  0  0  0
    9.0893    1.9911   -0.7649 C   0  0  0  0  0
    9.5618    0.8815    0.1697 C   0  0  0  0  0
   10.3775    3.2903   -0.8377 S   0  0  0  0  0
    9.5455    4.4770   -1.7867 C   0  0  0  0  0
    8.2775    4.6879   -1.6650 N   0  0  0  0  0
    7.7362    5.6595   -2.4765 C   0  0  0  0  0
    8.4357    6.3477   -3.3971 C   0  0  0  0  0
    7.8456    7.3687   -4.3235 C   0  0  0  0  0
    6.3160    7.3338   -4.3432 C   0  0  0  0  0
    5.7546    7.1960   -2.9330 C   0  0  0  0  0
    6.2625    5.9192   -2.2618 C   0  0  0  0  0
    9.8875    6.0730   -3.5056 C   0  0  0  0  0
   10.6085    6.6581   -4.3042 O   0  0  0  0  0
   10.3615    5.1294   -2.6481 N   0  0  0  0  0
    8.2292   -0.3315   -7.3853 Cl  0  0  0  0  0
    5.2993   -0.0207   -8.1039 H   0  0  0  0  0
    6.1693    1.3686   -8.8220 H   0  0  0  0  0
    4.5710    1.5854   -8.1017 H   0  0  0  0  0
    8.8866    0.4688   -4.8043 H   0  0  0  0  0
    5.5967    3.0822   -3.8245 H   0  0  0  0  0
    4.6100    2.6688   -6.0182 H   0  0  0  0  0
    7.3236    2.8047   -2.3223 H   0  0  0  0  0
    8.1622    2.4063   -0.3549 H   0  0  0  0  0
   10.4993    0.4239   -0.1665 H   0  0  0  0  0
    8.8127    0.0821    0.2133 H   0  0  0  0  0
    9.7050    1.2535    1.1902 H   0  0  0  0  0
    8.1821    8.3641   -4.0085 H   0  0  0  0  0
    8.2083    7.2120   -5.3463 H   0  0  0  0  0
    5.9318    8.2450   -4.8149 H   0  0  0  0  0
    5.9745    6.4890   -4.9555 H   0  0  0  0  0
    4.6592    7.1844   -2.9627 H   0  0  0  0  0
    6.0489    8.0677   -2.3351 H   0  0  0  0  0
    5.6996    5.0623   -2.6483 H   0  0  0  0  0
    6.0482    5.9788   -1.1877 H   0  0  0  0  0
   11.3420    4.8992   -2.6887 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  4  5  2  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 30  1  0  0  0
  7 31  1  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 13  1  0  0  0
 11 12  1  0  0  0
 11 33  1  0  0  0
 12 34  1  0  0  0
 12 35  1  0  0  0
 12 36  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 24  1  0  0  0
 15 16  1  0  0  0
 16 21  1  0  0  0
 16 17  2  0  0  0
 17 22  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 37  1  0  0  0
 18 38  1  0  0  0
 19 20  1  0  0  0
 19 39  1  0  0  0
 19 40  1  0  0  0
 20 21  1  0  0  0
 20 41  1  0  0  0
 20 42  1  0  0  0
 21 43  1  0  0  0
 21 44  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1593216

>  <PubChem CID>
135546866

>  <Formula>
C18H20ClN3O2S

>  <Molecular Weight>
377.887000

>  <IUPAC Name>
N-(3-chloro-4-methylphenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanamide

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=C(C=C(C=C1)NC(=O)C(C)SC2=NC3=C(CCCC3)C(=O)N2)Cl

>  <Isomeric SMILES>
CC1=C(C=C(C=C1)NC(=O)C(C)SC2=NC3=C(CCCC3)C(=O)N2)Cl

>  <InChI Std. ID>
InChI=1S/C18H20ClN3O2S/c1-10-7-8-12(9-14(10)19)20-16(23)11(2)25-18-21-15-6-4-3-5-13(15)17(24)22-18/h7-9,11H,3-6H2,1-2H3,(H,20,23)(H,21,22,24)

>  <InChI Key>
AGTATSZFZZNXDZ-UHFFFAOYSA-N

