
 CHEMBL422756

 60 64  0  0  0  0  0  0  0  0999 V2000
    1.8902    1.5900   -4.0811 C   0  0  0  0  0
    3.0162    1.1950   -3.1375 C   0  0  0  0  0
    3.5503    2.4056   -2.3770 C   0  0  0  0  0
    4.7482    2.0465   -1.4948 C   0  0  0  0  0
    5.2374    3.3066   -0.7944 C   0  0  0  0  0
    6.1277    3.9952   -1.4383 N   0  0  0  0  0
    6.5748    5.1990   -0.8882 C   0  0  0  0  0
    5.9980    5.7513    0.2477 C   0  0  0  0  0
    6.4437    6.9727    0.7692 C   0  0  0  0  0
    7.4988    7.6526    0.1509 C   0  0  0  0  0
    8.0742    7.1047   -1.0022 C   0  0  0  0  0
    7.6155    5.8867   -1.5131 C   0  0  0  0  0
    7.9651    8.9729    0.6874 C   0  0  0  0  0
    4.9200    4.9912    0.8966 C   0  0  0  0  0
    4.2990    5.5091    1.8235 O   0  0  0  0  0
    4.6679    3.7131    0.3934 N   0  0  0  0  0
    3.8424    2.8489    1.2460 C   0  0  0  0  0
    4.6867    2.2245    2.3446 C   0  0  0  0  0
    4.8702    2.9081    3.5544 C   0  0  0  0  0
    5.7846    2.4488    4.5047 C   0  0  0  0  0
    6.5354    1.2854    4.2828 C   0  0  0  0  0
    6.2938    0.5625    3.1047 C   0  0  0  0  0
    5.3908    1.0313    2.1412 C   0  0  0  0  0
    7.5619    0.8687    5.2593 C   0  0  0  0  0
    7.1436    0.5683    6.5751 C   0  0  0  0  0
    8.0502    0.1883    7.5657 C   0  0  0  0  0
    9.4010    0.0891    7.2643 C   0  0  0  0  0
    9.8421    0.3711    5.9724 C   0  0  0  0  0
    8.9436    0.7698    4.9596 C   0  0  0  0  0
    9.5039    1.0884    3.6477 C   0  0  0  0  0
   10.5799    0.4704    3.1208 N   0  0  0  0  0
   10.6846    1.1266    1.9563 N   0  0  0  0  0
    9.7844    2.0885    1.7406 N   0  0  0  0  0
    9.0256    2.0844    2.8265 N   0  0  0  0  0
    1.5049    0.7094   -4.6039 H   0  0  0  0  0
    2.2422    2.3037   -4.8332 H   0  0  0  0  0
    1.0612    2.0512   -3.5334 H   0  0  0  0  0
    3.8221    0.7303   -3.7176 H   0  0  0  0  0
    2.6491    0.4441   -2.4288 H   0  0  0  0  0
    2.7497    2.8400   -1.7646 H   0  0  0  0  0
    3.8480    3.1840   -3.0921 H   0  0  0  0  0
    5.5634    1.6577   -2.1175 H   0  0  0  0  0
    4.4937    1.2537   -0.7922 H   0  0  0  0  0
    5.9733    7.3814    1.6610 H   0  0  0  0  0
    8.8857    7.6202   -1.5112 H   0  0  0  0  0
    8.0708    5.4667   -2.4062 H   0  0  0  0  0
    9.0024    9.1712    0.3982 H   0  0  0  0  0
    7.9255    8.9820    1.7818 H   0  0  0  0  0
    7.3322    9.7779    0.3014 H   0  0  0  0  0
    3.3418    2.0666    0.6706 H   0  0  0  0  0
    3.0357    3.4394    1.6986 H   0  0  0  0  0
    4.3427    3.8411    3.7462 H   0  0  0  0  0
    5.9406    3.0386    5.4059 H   0  0  0  0  0
    6.8465   -0.3534    2.9045 H   0  0  0  0  0
    5.2804    0.4693    1.2184 H   0  0  0  0  0
    6.0872    0.6320    6.8340 H   0  0  0  0  0
    7.6974   -0.0279    8.5714 H   0  0  0  0  0
   10.1143   -0.2027    8.0314 H   0  0  0  0  0
   10.9074    0.2950    5.7560 H   0  0  0  0  0
   11.4064    0.9113    1.2764 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3  4  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  4  5  1  0  0  0
  4 42  1  0  0  0
  4 43  1  0  0  0
  5 16  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 14  1  0  0  0
  9 10  2  0  0  0
  9 44  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 45  1  0  0  0
 12 46  1  0  0  0
 13 47  1  0  0  0
 13 48  1  0  0  0
 13 49  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 50  1  0  0  0
 17 51  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 52  1  0  0  0
 20 21  2  0  0  0
 20 53  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 54  1  0  0  0
 23 55  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 56  1  0  0  0
 26 27  2  0  0  0
 26 57  1  0  0  0
 27 28  1  0  0  0
 27 58  1  0  0  0
 28 29  2  0  0  0
 28 59  1  0  0  0
 29 30  1  0  0  0
 30 31  2  0  0  0
 30 34  1  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 32 60  1  0  0  0
 33 34  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL422756

>  <PubChem CID>
9955424

>  <Formula>
C27H26N6O

>  <Molecular Weight>
450.546000

>  <IUPAC Name>
2-butyl-6-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCC1=NC2=C(C=C(C=C2)C)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5

>  <Isomeric SMILES>
CCCCC1=NC2=C(C=C(C=C2)C)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5

>  <InChI Std. ID>
InChI=1S/C27H26N6O/c1-3-4-9-25-28-24-15-10-18(2)16-23(24)27(34)33(25)17-19-11-13-20(14-12-19)21-7-5-6-8-22(21)26-29-31-32-30-26/h5-8,10-16H,3-4,9,17H2,1-2H3,(H,29,30,31,32)

>  <InChI Key>
COMHISAZXMNVHW-UHFFFAOYSA-N

