
 SMR000218862

 44 47  0  0  0  0  0  0  0  0999 V2000
    3.1120    1.6926    0.8799 C   0  0  0  0  0
    2.0727    2.2605    1.6078 C   0  0  0  0  0
    0.7852    1.7221    1.5187 C   0  0  0  0  0
    0.5064    0.6240    0.7159 C   0  0  0  0  0
    1.5616    0.0569   -0.0222 C   0  0  0  0  0
    2.8593    0.5921    0.0641 C   0  0  0  0  0
    1.2695   -1.0417   -0.8341 C   0  0  0  0  0
   -0.0305   -1.5407   -0.8853 C   0  0  0  0  0
   -1.0196   -0.9402   -0.1145 C   0  0  0  0  0
   -0.7486    0.1407    0.6667 N   0  0  0  0  0
   -2.4314   -1.4011   -0.1092 C   0  0  0  0  0
   -3.4062   -0.5066    0.1427 C   0  0  0  0  0
   -4.8080   -0.8860    0.1520 C   0  0  0  0  0
   -5.1438   -2.2052   -0.1181 C   0  0  0  0  0
   -6.4679   -2.6322   -0.1567 C   0  0  0  0  0
   -7.4790   -1.7039    0.0881 C   0  0  0  0  0
   -7.1688   -0.3709    0.3583 C   0  0  0  0  0
   -5.8291    0.0348    0.3978 C   0  0  0  0  0
   -8.7961   -2.1983   -0.0444 O   0  0  0  0  0
   -9.9235   -1.5964    0.5211 C   0  0  0  0  0
   -9.9364   -0.6350    1.2756 O   0  0  0  0  0
  -11.1482   -2.3605    0.0715 C   0  0  0  0  0
  -12.3618   -1.4363   -0.0312 C   0  0  0  0  0
  -13.5855   -2.1165   -0.6322 C   0  0  0  0  0
  -14.1904   -3.4285    0.4033 Cl  0  0  0  0  0
   -4.1437   -3.1566   -0.3716 O   0  0  0  0  0
   -2.7890   -2.8295   -0.3507 C   0  0  0  0  0
   -1.9487   -3.7054   -0.5315 O   0  0  0  0  0
    4.1158    2.1044    0.9472 H   0  0  0  0  0
    2.2575    3.1198    2.2474 H   0  0  0  0  0
   -0.0216    2.1705    2.0932 H   0  0  0  0  0
    3.6769    0.1528   -0.5026 H   0  0  0  0  0
    2.0448   -1.5173   -1.4294 H   0  0  0  0  0
   -0.2404   -2.3870   -1.5316 H   0  0  0  0  0
   -3.1761    0.5384    0.3345 H   0  0  0  0  0
   -6.7052   -3.6668   -0.3823 H   0  0  0  0  0
   -7.9419    0.3722    0.5293 H   0  0  0  0  0
   -5.5985    1.0762    0.6112 H   0  0  0  0  0
  -11.3156   -3.1716    0.7867 H   0  0  0  0  0
  -10.9497   -2.7997   -0.9132 H   0  0  0  0  0
  -12.1024   -0.5748   -0.6603 H   0  0  0  0  0
  -12.6080   -1.0294    0.9577 H   0  0  0  0  0
  -13.3579   -2.5419   -1.6145 H   0  0  0  0  0
  -14.3981   -1.3941   -0.7530 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  3  4  2  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4 10  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 32  1  0  0  0
  7  8  2  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
 11 27  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 35  1  0  0  0
 13 18  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 15 16  2  0  0  0
 15 36  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 37  1  0  0  0
 18 38  1  0  0  0
 19 20  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22 39  1  0  0  0
 22 40  1  0  0  0
 23 24  1  0  0  0
 23 41  1  0  0  0
 23 42  1  0  0  0
 24 25  1  0  0  0
 24 43  1  0  0  0
 24 44  1  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
M  END

>  <Chemical Name>
SMR000218862

>  <PubChem CID>
1835281

>  <Formula>
C22H16ClNO4

>  <Molecular Weight>
393.823000

>  <IUPAC Name>
(2-oxo-3-quinolin-2-ylchromen-7-yl) 4-chlorobutanoate

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=CC=C2C(=C1)C=CC(=N2)C3=CC4=C(C=C(C=C4)OC(=O)CCCCl)OC3=O

>  <Isomeric SMILES>
C1=CC=C2C(=C1)C=CC(=N2)C3=CC4=C(C=C(C=C4)OC(=O)CCCCl)OC3=O

>  <InChI Std. ID>
InChI=1S/C22H16ClNO4/c23-11-3-6-21(25)27-16-9-7-15-12-17(22(26)28-20(15)13-16)19-10-8-14-4-1-2-5-18(14)24-19/h1-2,4-5,7-10,12-13H,3,6,11H2

>  <InChI Key>
IJAVBJVEKJZMOK-UHFFFAOYSA-N

