
 CHEMBL315307

 44 47  0  0  0  0  0  0  0  0999 V2000
    1.7007   -3.7610    2.1703 C   0  0  0  0  0
    2.9677   -3.0231    1.8579 C   0  0  0  0  0
    3.9298   -3.7051    1.1931 N   0  0  0  0  0
    5.0946   -3.0873    0.9276 C   0  0  0  0  0
    5.3512   -1.7592    1.3159 C   0  0  0  0  0
    4.3408   -1.0736    2.0016 C   0  0  0  0  0
    3.1374   -1.7123    2.2815 C   0  0  0  0  0
    6.5926   -1.1596    1.0220 C   0  0  0  0  0
    7.5941   -1.8676    0.3473 C   0  0  0  0  0
    7.3305   -3.1782   -0.0401 C   0  0  0  0  0
    6.0932   -3.7697    0.2515 C   0  0  0  0  0
    8.8133   -1.1963    0.1088 N   0  0  0  0  0
    9.9512   -1.7006   -0.5083 C   0  0  0  0  0
   10.0620   -2.8385   -0.9439 O   0  0  0  0  0
   10.9453   -0.7315   -0.5631 N   0  0  0  0  0
   12.2370   -0.8541   -1.1201 C   0  0  0  0  0
   13.0570    0.2802   -1.0961 C   0  0  0  0  0
   14.3518    0.2525   -1.6523 C   0  0  0  0  0
   14.8474   -0.9265   -2.2395 C   0  0  0  0  0
   14.0280   -2.0439   -2.2413 C   0  0  0  0  0
   12.7381   -2.0198   -1.6922 C   0  0  0  0  0
   16.0701   -0.9982   -2.7949 N   0  0  0  0  0
   16.8534    0.1060   -2.7890 C   0  0  0  0  0
   16.4463    1.3089   -2.2290 C   0  0  0  0  0
   15.1830    1.3797   -1.6517 C   0  0  0  0  0
   18.1952   -0.0037   -3.4486 C   0  0  0  0  0
    0.8273   -3.1416    1.9435 H   0  0  0  0  0
    1.6810   -4.0359    3.2293 H   0  0  0  0  0
    1.6279   -4.6763    1.5740 H   0  0  0  0  0
    4.4852   -0.0467    2.3261 H   0  0  0  0  0
    2.3516   -1.1943    2.8211 H   0  0  0  0  0
    6.7672   -0.1332    1.3346 H   0  0  0  0  0
    8.0599   -3.7817   -0.5708 H   0  0  0  0  0
    5.9105   -4.7965   -0.0575 H   0  0  0  0  0
    8.8656   -0.2500    0.4487 H   0  0  0  0  0
   10.7138    0.1745   -0.1899 H   0  0  0  0  0
   12.6958    1.2043   -0.6521 H   0  0  0  0  0
   14.3968   -2.9646   -2.6879 H   0  0  0  0  0
   12.1587   -2.9365   -1.7375 H   0  0  0  0  0
   17.0951    2.1783   -2.2430 H   0  0  0  0  0
   14.8519    2.3161   -1.2111 H   0  0  0  0  0
   18.9847    0.3275   -2.7669 H   0  0  0  0  0
   18.2191    0.6117   -4.3533 H   0  0  0  0  0
   18.4057   -1.0397   -3.7333 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4 11  1  0  0  0
  4  5  2  0  0  0
  5  8  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 30  1  0  0  0
  7 31  1  0  0  0
  8  9  2  0  0  0
  8 32  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 33  1  0  0  0
 11 34  1  0  0  0
 12 13  1  0  0  0
 12 35  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 36  1  0  0  0
 16 21  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 37  1  0  0  0
 18 25  1  0  0  0
 18 19  2  0  0  0
 19 22  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 38  1  0  0  0
 21 39  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 24 40  1  0  0  0
 25 41  1  0  0  0
 26 42  1  0  0  0
 26 43  1  0  0  0
 26 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL315307

>  <PubChem CID>
15133397

>  <Formula>
C21H18N4O

>  <Molecular Weight>
342.402000

>  <IUPAC Name>
1,3-bis(2-methylquinolin-6-yl)urea

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=NC2=C(C=C1)C=C(C=C2)NC(=O)NC3=CC4=C(C=C3)N=C(C=C4)C

>  <Isomeric SMILES>
CC1=NC2=C(C=C1)C=C(C=C2)NC(=O)NC3=CC4=C(C=C3)N=C(C=C4)C

>  <InChI Std. ID>
InChI=1S/C21H18N4O/c1-13-3-5-15-11-17(7-9-19(15)22-13)24-21(26)25-18-8-10-20-16(12-18)6-4-14(2)23-20/h3-12H,1-2H3,(H2,24,25,26)

>  <InChI Key>
CHWABNHLFWOHNX-UHFFFAOYSA-N

