
 CHEMBL1164673

 49 52  0  0  0  0  0  0  0  0999 V2000
   -0.3103   -2.3157    0.1925 C   0  0  0  0  0
   -0.4404   -3.4515   -0.5992 C   0  0  0  0  0
    0.6296   -3.8730   -1.3846 C   0  0  0  0  0
    1.8363   -3.1620   -1.3635 C   0  0  0  0  0
    2.0127   -2.0274   -0.5454 C   0  0  0  0  0
    0.8982   -1.6136    0.2137 C   0  0  0  0  0
    3.2735   -1.2596   -0.4632 C   0  0  0  0  0
    3.1410    0.0713   -0.2803 N   0  0  0  0  0
    4.2334    0.8546   -0.2277 C   0  0  0  0  0
    5.5265    0.3393   -0.3972 C   0  0  0  0  0
    5.7043   -1.0586   -0.5115 C   0  0  0  0  0
    4.5330   -1.8409   -0.5277 C   0  0  0  0  0
    7.0224   -1.7513   -0.6108 C   0  0  0  0  0
    8.1479   -1.3612    0.1417 C   0  0  0  0  0
    9.3873   -2.0201    0.0303 C   0  0  0  0  0
    9.4859   -3.1448   -0.7941 C   0  0  0  0  0
    8.3857   -3.5750   -1.5250 C   0  0  0  0  0
    7.1800   -2.8729   -1.4507 C   0  0  0  0  0
   10.6035   -1.5028    0.7576 C   0  0  0  0  0
   11.0954   -2.4577    1.7410 N   0  0  0  0  0
    6.6285    1.2488   -0.4292 C   0  0  0  0  0
    7.4799    2.0414   -0.4175 N   0  0  0  0  0
    4.0342    2.2365   -0.0121 N   0  0  0  0  0
    2.8893    2.7922    0.5342 C   0  0  0  0  0
    1.9597    2.1511    1.0219 O   0  0  0  0  0
    2.9013    4.2534    0.5994 C   0  0  0  0  0
    2.1444    5.0472    1.4449 C   0  0  0  0  0
    2.3659    6.4387    1.2363 C   0  0  0  0  0
    3.2703    6.6673    0.2243 C   0  0  0  0  0
    3.8726    5.2099   -0.4396 S   0  0  0  0  0
    2.8497   -3.5816   -2.1881 O   0  0  0  0  0
   -1.1454   -1.9678    0.7948 H   0  0  0  0  0
   -1.3779   -4.0008   -0.6116 H   0  0  0  0  0
    0.5072   -4.7545   -2.0063 H   0  0  0  0  0
    0.9728   -0.7205    0.8360 H   0  0  0  0  0
    4.6019   -2.9245   -0.5835 H   0  0  0  0  0
    8.0817   -0.5303    0.8406 H   0  0  0  0  0
   10.4281   -3.6861   -0.8648 H   0  0  0  0  0
    8.4659   -4.4524   -2.1616 H   0  0  0  0  0
    6.3525   -3.2269   -2.0641 H   0  0  0  0  0
   10.3782   -0.5530    1.2568 H   0  0  0  0  0
   11.3895   -1.2926    0.0231 H   0  0  0  0  0
   10.3681   -2.6162    2.4371 H   0  0  0  0  0
   11.8828   -2.0438    2.2373 H   0  0  0  0  0
    4.8054    2.8749   -0.1564 H   0  0  0  0  0
    1.4642    4.6361    2.1822 H   0  0  0  0  0
    1.8768    7.2293    1.7924 H   0  0  0  0  0
    3.6094    7.6206   -0.1563 H   0  0  0  0  0
    2.4985   -4.2572   -2.7920 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  3  4  2  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 35  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 21  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 12 36  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 15 16  2  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 16 38  1  0  0  0
 17 18  2  0  0  0
 17 39  1  0  0  0
 18 40  1  0  0  0
 19 20  1  0  0  0
 19 41  1  0  0  0
 19 42  1  0  0  0
 20 43  1  0  0  0
 20 44  1  0  0  0
 21 22  3  0  0  0
 23 24  1  0  0  0
 23 45  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  2  0  0  0
 26 30  1  0  0  0
 27 28  1  0  0  0
 27 46  1  0  0  0
 28 29  2  0  0  0
 28 47  1  0  0  0
 29 30  1  0  0  0
 29 48  1  0  0  0
 31 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1164673

>  <PubChem CID>
136016443

>  <Formula>
C24H18N4O2S

>  <Molecular Weight>
426.494000

>  <IUPAC Name>
N-[4-[3-(aminomethyl)phenyl]-3-cyano-6-(2-hydroxyphenyl)pyridin-2-yl]thiophene-2-carboxamide

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC=C(C(=C1)C2=NC(=C(C(=C2)C3=CC(=CC=C3)CN)C#N)NC(=O)C4=CC=CS4)O

>  <Isomeric SMILES>
C1=CC=C(C(=C1)C2=NC(=C(C(=C2)C3=CC(=CC=C3)CN)C#N)NC(=O)C4=CC=CS4)O

>  <InChI Std. ID>
InChI=1S/C24H18N4O2S/c25-13-15-5-3-6-16(11-15)18-12-20(17-7-1-2-8-21(17)29)27-23(19(18)14-26)28-24(30)22-9-4-10-31-22/h1-12,29H,13,25H2,(H,27,28,30)

>  <InChI Key>
FYLPUWQBUILPLZ-UHFFFAOYSA-N

