
 CHEMBL401270

 50 53  0  0  0  0  0  0  0  0999 V2000
    1.1392    0.4867    0.0896 C   0  0  0  0  0
    2.6537    0.2229   -0.0097 C   0  0  0  0  0
    3.4050    1.3680    0.6978 C   0  0  0  0  0
    4.8682    1.0886    0.9103 C   0  0  0  0  0
    5.3589   -0.2045    0.9881 C   0  0  0  0  0
    6.7194   -0.3874    1.2268 C   0  0  0  0  0
    7.5483    0.7275    1.4018 C   0  0  0  0  0
    6.9915    2.0120    1.3211 C   0  0  0  0  0
    5.6639    2.1757    1.0790 N   0  0  0  0  0
    7.7774    3.1675    1.5188 N   0  0  0  0  0
    6.9849    4.3088    2.0101 C   0  0  0  0  0
    7.9309    5.4279    2.4606 C   0  0  0  0  0
    8.9806    5.7353    1.4171 C   0  0  0  0  0
    9.2466    4.8263    0.4572 C   0  0  0  0  0
    8.5599    3.4927    0.3136 C   0  0  0  0  0
    9.6877    7.0367    1.4972 C   0  0  0  0  0
    9.9454    7.6411    2.7376 C   0  0  0  0  0
   10.5785    8.8858    2.8181 C   0  0  0  0  0
   10.9652    9.5490    1.6574 C   0  0  0  0  0
   10.7162    8.9697    0.4170 C   0  0  0  0  0
   10.0787    7.7273    0.3383 C   0  0  0  0  0
    8.9318    0.5136    1.7029 C   0  0  0  0  0
   10.0510    0.2920    1.9199 N   0  0  0  0  0
    4.4588   -1.3672    0.8366 C   0  0  0  0  0
    4.9160   -2.5047    0.8984 O   0  0  0  0  0
    2.9746   -1.1098    0.6882 C   0  0  0  0  0
    3.0287    0.1569   -1.5041 C   0  0  0  0  0
    0.8129    0.5442    1.1343 H   0  0  0  0  0
    0.5655   -0.3123   -0.3933 H   0  0  0  0  0
    0.8701    1.4324   -0.3945 H   0  0  0  0  0
    2.9664    1.5475    1.6883 H   0  0  0  0  0
    3.2929    2.2990    0.1274 H   0  0  0  0  0
    7.1291   -1.3944    1.2979 H   0  0  0  0  0
    6.3723    4.0151    2.8726 H   0  0  0  0  0
    6.3115    4.6877    1.2284 H   0  0  0  0  0
    8.4306    5.1234    3.3892 H   0  0  0  0  0
    7.3289    6.3176    2.6812 H   0  0  0  0  0
   10.0165    5.0161   -0.2857 H   0  0  0  0  0
    7.9201    3.5270   -0.5781 H   0  0  0  0  0
    9.3333    2.7355    0.1450 H   0  0  0  0  0
    9.6676    7.1470    3.6653 H   0  0  0  0  0
   10.7695    9.3341    3.7897 H   0  0  0  0  0
   11.4576   10.5157    1.7195 H   0  0  0  0  0
   11.0116    9.4853   -0.4930 H   0  0  0  0  0
    9.8771    7.3161   -0.6475 H   0  0  0  0  0
    2.5404   -1.9426    0.1215 H   0  0  0  0  0
    2.5440   -1.1347    1.6972 H   0  0  0  0  0
    4.0958   -0.0311   -1.6586 H   0  0  0  0  0
    2.7836    1.0968   -2.0117 H   0  0  0  0  0
    2.4784   -0.6446   -2.0103 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5 24  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 33  1  0  0  0
  7  8  1  0  0  0
  7 22  1  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
 10 11  1  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 34  1  0  0  0
 11 35  1  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 12 37  1  0  0  0
 13 14  2  0  0  0
 13 16  1  0  0  0
 14 15  1  0  0  0
 14 38  1  0  0  0
 15 39  1  0  0  0
 15 40  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 41  1  0  0  0
 18 19  2  0  0  0
 18 42  1  0  0  0
 19 20  1  0  0  0
 19 43  1  0  0  0
 20 21  2  0  0  0
 20 44  1  0  0  0
 21 45  1  0  0  0
 22 23  3  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 46  1  0  0  0
 26 47  1  0  0  0
 27 48  1  0  0  0
 27 49  1  0  0  0
 27 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL401270

>  <PubChem CID>
24777936

>  <Formula>
C23H23N3O

>  <Molecular Weight>
357.457000

>  <IUPAC Name>
7,7-dimethyl-5-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-6,8-dihydroquinoline-3-carbonitrile

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1(CC2=C(C=C(C(=N2)N3CCC(=CC3)C4=CC=CC=C4)C#N)C(=O)C1)C

>  <Isomeric SMILES>
CC1(CC2=C(C=C(C(=N2)N3CCC(=CC3)C4=CC=CC=C4)C#N)C(=O)C1)C

>  <InChI Std. ID>
InChI=1S/C23H23N3O/c1-23(2)13-20-19(21(27)14-23)12-18(15-24)22(25-20)26-10-8-17(9-11-26)16-6-4-3-5-7-16/h3-8,12H,9-11,13-14H2,1-2H3

>  <InChI Key>
AIYWZWORQFMZPU-UHFFFAOYSA-N

