
 CHEMBL2031733

 59 63  0  0  0  0  0  0  0  0999 V2000
    1.3604    0.2962    0.6623 C   0  0  0  0  0
    2.7010    0.0561    0.0040 C   0  0  0  0  0
    3.4673    1.1273   -0.5262 C   0  0  0  0  0
    4.6852    0.8373   -1.1440 C   0  0  0  0  0
    5.1502   -0.4714   -1.2355 C   0  0  0  0  0
    4.4027   -1.5233   -0.7068 C   0  0  0  0  0
    4.8915   -2.8352   -0.7626 C   0  0  0  0  0
    4.1584   -3.8828   -0.2109 C   0  0  0  0  0
    2.9342   -3.5578    0.3461 C   0  0  0  0  0
    2.4304   -2.3022    0.4057 N   0  0  0  0  0
    3.1568   -1.2777   -0.0937 C   0  0  0  0  0
    4.6883   -5.2921   -0.1860 C   0  0  0  0  0
    5.9047   -5.4248    0.6230 N   0  0  0  0  0
    5.6869   -5.1629    2.0486 C   0  0  0  0  0
    6.9326   -5.7407    2.7024 C   0  0  0  0  0
    7.4311   -6.8091    1.7367 C   0  0  0  0  0
    6.4540   -6.7806    0.5708 C   0  0  0  0  0
    2.9992    2.4635   -0.3922 N   0  0  0  0  0
    3.6531    3.6252   -0.7701 C   0  0  0  0  0
    4.6966    3.6989   -1.4124 O   0  0  0  0  0
    3.0146    4.9123   -0.3537 C   0  0  0  0  0
    2.1949    5.0313    0.7725 C   0  0  0  0  0
    1.6807    6.2852    1.1408 C   0  0  0  0  0
    1.9868    7.4543    0.4183 C   0  0  0  0  0
    2.8195    7.3113   -0.7046 C   0  0  0  0  0
    3.3232    6.0632   -1.0873 C   0  0  0  0  0
    1.4829    8.7857    0.8335 C   0  0  0  0  0
    1.3551    9.1335    2.1911 C   0  0  0  0  0
    0.8995   10.3974    2.5829 C   0  0  0  0  0
    0.5701   11.3492    1.6235 C   0  0  0  0  0
    0.6882   11.0348    0.2740 C   0  0  0  0  0
    1.1330    9.7664   -0.1142 C   0  0  0  0  0
    1.3766    1.1890    1.2953 H   0  0  0  0  0
    1.0712   -0.5206    1.3317 H   0  0  0  0  0
    0.5854    0.4043   -0.1036 H   0  0  0  0  0
    5.3156    1.6097   -1.5717 H   0  0  0  0  0
    6.1084   -0.6540   -1.7163 H   0  0  0  0  0
    5.8631   -3.0438   -1.2061 H   0  0  0  0  0
    2.2994   -4.3167    0.7961 H   0  0  0  0  0
    4.9082   -5.5761   -1.2237 H   0  0  0  0  0
    3.9088   -5.9833    0.1615 H   0  0  0  0  0
    4.7962   -5.6827    2.4242 H   0  0  0  0  0
    5.5883   -4.0952    2.2697 H   0  0  0  0  0
    7.7000   -4.9678    2.8285 H   0  0  0  0  0
    6.7107   -6.1569    3.6903 H   0  0  0  0  0
    8.4459   -6.5634    1.4029 H   0  0  0  0  0
    7.4629   -7.7966    2.2085 H   0  0  0  0  0
    6.9572   -6.9850   -0.3794 H   0  0  0  0  0
    5.6757   -7.5393    0.7239 H   0  0  0  0  0
    2.0852    2.5753    0.0181 H   0  0  0  0  0
    1.9721    4.1791    1.4070 H   0  0  0  0  0
    1.0389    6.3384    2.0185 H   0  0  0  0  0
    3.1174    8.1807   -1.2876 H   0  0  0  0  0
    3.9802    5.9997   -1.9535 H   0  0  0  0  0
    1.6306    8.4265    2.9704 H   0  0  0  0  0
    0.8122   10.6383    3.6392 H   0  0  0  0  0
    0.2249   12.3340    1.9265 H   0  0  0  0  0
    0.4353   11.7745   -0.4811 H   0  0  0  0  0
    1.1981    9.5525   -1.1790 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  2  0  0  0
  2 11  1  0  0  0
  3  4  1  0  0  0
  3 18  1  0  0  0
  4  5  2  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  8  9  2  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
 12 41  1  0  0  0
 13 17  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 42  1  0  0  0
 14 43  1  0  0  0
 15 16  1  0  0  0
 15 44  1  0  0  0
 15 45  1  0  0  0
 16 17  1  0  0  0
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 16 47  1  0  0  0
 17 48  1  0  0  0
 17 49  1  0  0  0
 18 19  1  0  0  0
 18 50  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 51  1  0  0  0
 23 24  2  0  0  0
 23 52  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 53  1  0  0  0
 26 54  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 55  1  0  0  0
 29 30  2  0  0  0
 29 56  1  0  0  0
 30 31  1  0  0  0
 30 57  1  0  0  0
 31 32  2  0  0  0
 31 58  1  0  0  0
 32 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2031733

>  <PubChem CID>
23022422

>  <Formula>
C28H27N3O

>  <Molecular Weight>
421.544000

>  <IUPAC Name>
N-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]-4-phenylbenzamide

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=C(C=CC2=CC(=CN=C12)CN3CCCC3)NC(=O)C4=CC=C(C=C4)C5=CC=CC=C5

>  <Isomeric SMILES>
CC1=C(C=CC2=CC(=CN=C12)CN3CCCC3)NC(=O)C4=CC=C(C=C4)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C28H27N3O/c1-20-26(14-13-25-17-21(18-29-27(20)25)19-31-15-5-6-16-31)30-28(32)24-11-9-23(10-12-24)22-7-3-2-4-8-22/h2-4,7-14,17-18H,5-6,15-16,19H2,1H3,(H,30,32)

>  <InChI Key>
AGEXLZJKWUQKHA-UHFFFAOYSA-N

