
 CHEMBL2059419

 63 67  0  0  0  0  0  0  0  0999 V2000
    1.0154    0.0865    0.0544 C   0  0  0  0  0
    2.5014    0.0408   -0.2292 C   0  0  0  0  0
    3.2670    1.1883   -0.5619 C   0  0  0  0  0
    4.6239    1.0262   -0.8516 C   0  0  0  0  0
    5.2284   -0.2262   -0.7824 C   0  0  0  0  0
    4.4788   -1.3536   -0.4451 C   0  0  0  0  0
    5.0892   -2.6116   -0.3354 C   0  0  0  0  0
    4.3395   -3.7474   -0.0196 C   0  0  0  0  0
    2.9756   -3.5504    0.1252 C   0  0  0  0  0
    2.3616   -2.3420    0.0634 N   0  0  0  0  0
    3.0970   -1.2409   -0.2003 C   0  0  0  0  0
    5.0136   -5.1007    0.1559 C   0  0  0  0  0
    4.3933   -5.8628    1.3457 C   0  0  0  0  0
    4.9943   -5.9091   -1.0824 N   0  0  0  0  0
    5.7431   -5.2904   -2.1857 C   0  0  0  0  0
    5.9527   -6.4258   -3.1757 C   0  0  0  0  0
    5.8693   -7.6976   -2.3468 C   0  0  0  0  0
    5.6206   -7.2282   -0.9224 C   0  0  0  0  0
    2.6643    2.4739   -0.5620 N   0  0  0  0  0
    3.2226    3.6773   -0.9646 C   0  0  0  0  0
    4.3355    3.8377   -1.4531 O   0  0  0  0  0
    2.3742    4.8924   -0.7517 C   0  0  0  0  0
    3.0252    6.1277   -0.5984 C   0  0  0  0  0
    2.2901    7.2967   -0.3898 C   0  0  0  0  0
    0.9024    7.2300   -0.3207 C   0  0  0  0  0
    0.2384    6.0198   -0.5096 C   0  0  0  0  0
    0.9721    4.8493   -0.7263 C   0  0  0  0  0
    0.1901    8.3857   -0.1626 O   0  0  0  0  0
   -0.2412    8.5306    1.1967 C   0  0  0  0  0
   -1.0276    9.7995    1.3743 C   0  0  0  0  0
   -0.9099   10.9708    0.4288 C   0  0  0  0  0
   -2.1653   10.1407    0.4445 C   0  0  0  0  0
    0.6234    1.0865    0.2411 H   0  0  0  0  0
    0.7823   -0.4910    0.9565 H   0  0  0  0  0
    0.4644   -0.3347   -0.7930 H   0  0  0  0  0
    5.2619    1.8654   -1.1087 H   0  0  0  0  0
    6.2926   -0.3055   -0.9933 H   0  0  0  0  0
    6.1615   -2.7056   -0.4928 H   0  0  0  0  0
    2.2995   -4.3781    0.3203 H   0  0  0  0  0
    6.0581   -4.9096    0.4431 H   0  0  0  0  0
    3.3971   -6.2532    1.1075 H   0  0  0  0  0
    4.2981   -5.2138    2.2242 H   0  0  0  0  0
    5.0175   -6.7119    1.6442 H   0  0  0  0  0
    6.7202   -4.9188   -1.8501 H   0  0  0  0  0
    5.1966   -4.4666   -2.6549 H   0  0  0  0  0
    5.1678   -6.4274   -3.9405 H   0  0  0  0  0
    6.9178   -6.3381   -3.6857 H   0  0  0  0  0
    5.0404   -8.3201   -2.7030 H   0  0  0  0  0
    6.7877   -8.2895   -2.4181 H   0  0  0  0  0
    4.9750   -7.9354   -0.3923 H   0  0  0  0  0
    6.5769   -7.1565   -0.3880 H   0  0  0  0  0
    1.7403    2.5224   -0.1686 H   0  0  0  0  0
    4.1115    6.1830   -0.6488 H   0  0  0  0  0
    2.7994    8.2510   -0.2884 H   0  0  0  0  0
   -0.8478    5.9913   -0.5105 H   0  0  0  0  0
    0.4252    3.9300   -0.9103 H   0  0  0  0  0
    0.6317    8.5632    1.8607 H   0  0  0  0  0
   -0.8777    7.6862    1.4893 H   0  0  0  0  0
   -1.1719   10.0193    2.4270 H   0  0  0  0  0
   -0.2632   10.8884   -0.4378 H   0  0  0  0  0
   -0.9562   11.9695    0.8477 H   0  0  0  0  0
   -3.0583   10.5804    0.8740 H   0  0  0  0  0
   -2.3536    9.4954   -0.4063 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 19  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 14  1  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
 13 41  1  0  0  0
 13 42  1  0  0  0
 13 43  1  0  0  0
 14 18  1  0  0  0
 14 15  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
 16 46  1  0  0  0
 16 47  1  0  0  0
 17 18  1  0  0  0
 17 48  1  0  0  0
 17 49  1  0  0  0
 18 50  1  0  0  0
 18 51  1  0  0  0
 19 20  1  0  0  0
 19 52  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 53  1  0  0  0
 24 25  2  0  0  0
 24 54  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 55  1  0  0  0
 27 56  1  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 29 57  1  0  0  0
 29 58  1  0  0  0
 30 32  1  0  0  0
 30 31  1  0  0  0
 30 59  1  0  0  0
 31 32  1  0  0  0
 31 60  1  0  0  0
 31 61  1  0  0  0
 32 62  1  0  0  0
 32 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2059419

>  <PubChem CID>
57522945

>  <Formula>
C27H31N3O2

>  <Molecular Weight>
429.564000

>  <IUPAC Name>
4-(cyclopropylmethoxy)-N-[8-methyl-3-[(1S)-1-pyrrolidin-1-ylethyl]quinolin-7-yl]benzamide

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=C(C=CC2=CC(=CN=C12)C(C)N3CCCC3)NC(=O)C4=CC=C(C=C4)OCC5CC5

>  <Isomeric SMILES>
CC1=C(C=CC2=CC(=CN=C12)[C@H](C)N3CCCC3)NC(=O)C4=CC=C(C=C4)OCC5CC5

>  <InChI Std. ID>
InChI=1S/C27H31N3O2/c1-18-25(29-27(31)21-7-10-24(11-8-21)32-17-20-5-6-20)12-9-22-15-23(16-28-26(18)22)19(2)30-13-3-4-14-30/h7-12,15-16,19-20H,3-6,13-14,17H2,1-2H3,(H,29,31)/t19-/m0/s1

>  <InChI Key>
DFWKNBVJNXPUBW-IBGZPJMESA-N

