
 CHEMBL130540

 52 56  0  0  0  0  0  0  0  0999 V2000
    2.9850   -0.1249   -3.0110 C   0  0  0  0  0
    4.0368    0.3842   -3.9854 C   0  0  0  0  0
    4.5628    1.7503   -3.6248 C   0  0  0  0  0
    4.3324    2.7441   -4.5096 N   0  0  0  0  0
    4.7809    3.9968   -4.2546 C   0  0  0  0  0
    5.5126    4.2850   -3.0829 C   0  0  0  0  0
    5.9786    5.6014   -2.8539 C   0  0  0  0  0
    5.7200    6.6299   -3.7551 C   0  0  0  0  0
    4.9905    6.3585   -4.9023 C   0  0  0  0  0
    4.5343    5.0563   -5.1420 C   0  0  0  0  0
    3.6328    4.7960   -6.6030 Cl  0  0  0  0  0
    5.7543    3.2280   -2.1779 C   0  0  0  0  0
    5.2555    1.9581   -2.4435 C   0  0  0  0  0
    6.4072    3.5396   -1.0107 O   0  0  0  0  0
    7.2953    2.5680   -0.4572 C   0  0  0  0  0
    8.7181    3.0288   -0.6426 C   0  0  0  0  0
    9.3349    3.8491    0.3070 C   0  0  0  0  0
   10.6413    4.3047    0.1065 C   0  0  0  0  0
   11.3674    3.9545   -1.0449 C   0  0  0  0  0
   10.7454    3.1135   -1.9806 C   0  0  0  0  0
    9.4322    2.6713   -1.7921 C   0  0  0  0  0
   12.7443    4.4574   -1.2457 C   0  0  0  0  0
   13.7013    4.1981   -0.2378 C   0  0  0  0  0
   15.0235    4.6334   -0.3457 C   0  0  0  0  0
   15.4302    5.3325   -1.4732 C   0  0  0  0  0
   14.5129    5.5941   -2.4897 C   0  0  0  0  0
   13.1690    5.1742   -2.3923 C   0  0  0  0  0
   12.2744    5.5235   -3.4907 C   0  0  0  0  0
   12.6320    5.4848   -4.7906 N   0  0  0  0  0
   11.4878    5.8870   -5.3589 N   0  0  0  0  0
   10.4876    6.1900   -4.5279 N   0  0  0  0  0
   10.9840    5.9672   -3.3174 N   0  0  0  0  0
    2.5997   -1.0940   -3.3457 H   0  0  0  0  0
    2.1433    0.5714   -2.9372 H   0  0  0  0  0
    3.3987   -0.2615   -2.0067 H   0  0  0  0  0
    3.6007    0.4185   -4.9910 H   0  0  0  0  0
    4.8768   -0.3186   -4.0312 H   0  0  0  0  0
    6.5602    5.8263   -1.9603 H   0  0  0  0  0
    6.0899    7.6333   -3.5607 H   0  0  0  0  0
    4.7800    7.1549   -5.6109 H   0  0  0  0  0
    5.3690    1.1386   -1.7458 H   0  0  0  0  0
    7.1897    1.5570   -0.8630 H   0  0  0  0  0
    7.0684    2.4898    0.6134 H   0  0  0  0  0
    8.7979    4.1534    1.2037 H   0  0  0  0  0
   11.0862    4.9566    0.8548 H   0  0  0  0  0
   11.2722    2.8100   -2.8828 H   0  0  0  0  0
    8.9669    2.0545   -2.5587 H   0  0  0  0  0
   13.4141    3.6351    0.6498 H   0  0  0  0  0
   15.7325    4.4205    0.4503 H   0  0  0  0  0
   16.4570    5.6749   -1.5653 H   0  0  0  0  0
   14.8471    6.1455   -3.3678 H   0  0  0  0  0
   11.3824    5.9638   -6.3688 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3 13  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6 12  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  9 10  2  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 13 41  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 42  1  0  0  0
 15 43  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 44  1  0  0  0
 18 19  2  0  0  0
 18 45  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 46  1  0  0  0
 21 47  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 48  1  0  0  0
 24 25  2  0  0  0
 24 49  1  0  0  0
 25 26  1  0  0  0
 25 50  1  0  0  0
 26 27  2  0  0  0
 26 51  1  0  0  0
 27 28  1  0  0  0
 28 29  2  0  0  0
 28 32  1  0  0  0
 29 30  1  0  0  0
 30 31  1  0  0  0
 30 52  1  0  0  0
 31 32  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL130540

>  <PubChem CID>
10412769

>  <Formula>
C25H20ClN5O

>  <Molecular Weight>
441.919000

>  <IUPAC Name>
8-chloro-2-ethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]quinoline

>  <XlogP>
6.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCC1=NC2=C(C=CC=C2Cl)C(=C1)OCC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5

>  <Isomeric SMILES>
CCC1=NC2=C(C=CC=C2Cl)C(=C1)OCC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5

>  <InChI Std. ID>
InChI=1S/C25H20ClN5O/c1-2-18-14-23(21-8-5-9-22(26)24(21)27-18)32-15-16-10-12-17(13-11-16)19-6-3-4-7-20(19)25-28-30-31-29-25/h3-14H,2,15H2,1H3,(H,28,29,30,31)

>  <InChI Key>
NPGVOFMRLSPTIT-UHFFFAOYSA-N

