
 CHEMBL215586

 47 49  0  0  0  0  0  0  0  0999 V2000
    2.5504    0.1025   -1.9204 C   0  0  0  0  0
    2.2592    1.4838   -1.3474 C   0  0  0  0  0
    2.8140    1.6874    0.0658 C   0  0  0  0  0
    4.3195    1.6605    0.1138 C   0  0  0  0  0
    4.8965    0.4608    0.3389 N   0  0  0  0  0
    6.2304    0.3629    0.2606 C   0  0  0  0  0
    7.0699    1.4678    0.0122 C   0  0  0  0  0
    8.4647    1.2436   -0.1150 C   0  0  0  0  0
    9.0214   -0.0361    0.0055 C   0  0  0  0  0
    8.1766   -1.1034    0.2793 C   0  0  0  0  0
    6.7994   -0.8922    0.4040 C   0  0  0  0  0
   10.4170   -0.1548   -0.1642 N   0  0  0  0  0
   11.1648   -1.3145   -0.1539 C   0  0  0  0  0
   10.7553   -2.4602   -0.0152 O   0  0  0  0  0
   12.6173   -1.0336   -0.3392 C   0  0  0  0  0
   13.5019   -2.0430   -0.3599 C   0  0  0  0  0
   14.9523   -1.8655   -0.5205 C   0  0  0  0  0
   15.6342   -0.7508   -0.0117 C   0  0  0  0  0
   17.0189   -0.6366   -0.1580 C   0  0  0  0  0
   17.7292   -1.6425   -0.7993 C   0  0  0  0  0
   17.0782   -2.7654   -1.2963 C   0  0  0  0  0
   15.6916   -2.8766   -1.1512 C   0  0  0  0  0
   19.0787   -1.4912   -0.9148 O   0  0  0  0  0
    6.4529    2.7379   -0.1077 C   0  0  0  0  0
    5.0596    2.8083   -0.1275 C   0  0  0  0  0
    7.1843    3.9027   -0.4326 N   0  0  0  0  0
    2.0377   -0.0228   -2.8793 H   0  0  0  0  0
    2.2039   -0.6859   -1.2446 H   0  0  0  0  0
    3.6205   -0.0403   -2.0992 H   0  0  0  0  0
    1.1719    1.6215   -1.3151 H   0  0  0  0  0
    2.6571    2.2464   -2.0274 H   0  0  0  0  0
    2.4176    0.9150    0.7367 H   0  0  0  0  0
    2.4580    2.6467    0.4619 H   0  0  0  0  0
    9.1151    2.0826   -0.3419 H   0  0  0  0  0
    8.5448   -2.1179    0.3942 H   0  0  0  0  0
    6.1503   -1.7429    0.6009 H   0  0  0  0  0
   10.9085    0.7113   -0.3362 H   0  0  0  0  0
   12.9279   -0.0044   -0.4545 H   0  0  0  0  0
   13.1557   -3.0717   -0.2665 H   0  0  0  0  0
   15.1055    0.0359    0.5192 H   0  0  0  0  0
   17.5411    0.2301    0.2369 H   0  0  0  0  0
   17.6250   -3.5611   -1.7921 H   0  0  0  0  0
   15.1918   -3.7613   -1.5408 H   0  0  0  0  0
   19.4405   -2.2720   -1.3650 H   0  0  0  0  0
    4.5544    3.7471   -0.3270 H   0  0  0  0  0
    6.6781    4.7610   -0.2322 H   0  0  0  0  0
    8.1087    3.9242   -0.0158 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4 25  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  6 11  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 24  1  0  0  0
  8  9  2  0  0  0
  8 34  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 35  1  0  0  0
 11 36  1  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  2  0  0  0
 15 38  1  0  0  0
 16 17  1  0  0  0
 16 39  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 40  1  0  0  0
 19 20  2  0  0  0
 19 41  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 42  1  0  0  0
 22 43  1  0  0  0
 23 44  1  0  0  0
 24 25  2  0  0  0
 24 26  1  0  0  0
 25 45  1  0  0  0
 26 46  1  0  0  0
 26 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL215586

>  <PubChem CID>
44417827

>  <Formula>
C21H21N3O2

>  <Molecular Weight>
347.418000

>  <IUPAC Name>
(E)-N-(4-amino-2-propylquinolin-6-yl)-3-(4-hydroxyphenyl)prop-2-enamide

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCC1=NC2=C(C=C(C=C2)NC(=O)C=CC3=CC=C(C=C3)O)C(=C1)N

>  <Isomeric SMILES>
CCCC1=NC2=C(C=C(C=C2)NC(=O)/C=C/C3=CC=C(C=C3)O)C(=C1)N

>  <InChI Std. ID>
InChI=1S/C21H21N3O2/c1-2-3-15-13-19(22)18-12-16(7-10-20(18)23-15)24-21(26)11-6-14-4-8-17(25)9-5-14/h4-13,25H,2-3H2,1H3,(H2,22,23)(H,24,26)/b11-6+

>  <InChI Key>
CQQUNWIOKPWYDC-IZZDOVSWSA-N

