
 CHEMBL1165103

 60 63  0  0  0  0  0  0  0  0999 V2000
    9.3969   10.0297   -1.1496 C   0  0  0  0  0
    8.0047    9.7645   -1.2578 O   0  0  0  0  0
    7.5775    8.5259   -0.8616 C   0  0  0  0  0
    6.2005    8.3077   -1.0281 C   0  0  0  0  0
    5.5641    7.0963   -0.6712 C   0  0  0  0  0
    6.4128    6.0978   -0.1520 C   0  0  0  0  0
    7.7849    6.3048    0.0236 C   0  0  0  0  0
    8.3695    7.5187   -0.3282 C   0  0  0  0  0
    5.9808    4.8520    0.2212 O   0  0  0  0  0
    4.0958    6.9110   -0.8365 C   0  0  0  0  0
    3.6128    5.6794   -0.5486 N   0  0  0  0  0
    2.2900    5.4207   -0.6610 C   0  0  0  0  0
    1.3706    6.3868   -1.0910 C   0  0  0  0  0
    1.8443    7.6613   -1.4421 C   0  0  0  0  0
    3.2238    7.9061   -1.2635 C   0  0  0  0  0
    1.0223    8.7481   -2.0425 C   0  0  0  0  0
    1.5349    9.4735   -3.1433 C   0  0  0  0  0
    0.8669   10.5645   -3.7022 C   0  0  0  0  0
   -0.3961   10.8940   -3.2105 C   0  0  0  0  0
   -0.9440   10.1779   -2.1440 C   0  0  0  0  0
   -0.2311    9.1320   -1.5490 C   0  0  0  0  0
    1.4123   11.3818   -4.7181 N   0  0  0  0  0
    2.6924   11.3067   -5.2588 C   0  0  0  0  0
    3.5510   10.4811   -4.9742 O   0  0  0  0  0
    2.9493   12.4246   -6.2547 C   0  0  0  0  0
    4.2590   12.2059   -7.0054 C   0  0  0  0  0
    4.4845   13.2791   -7.9750 N   0  0  0  0  0
   -0.0120    6.0327   -1.2083 C   0  0  0  0  0
   -1.1195    5.6921   -1.2415 N   0  0  0  0  0
    1.8537    4.1271   -0.3062 N   0  0  0  0  0
    2.6809    3.0230   -0.1984 C   0  0  0  0  0
    3.8636    3.0204   -0.5247 O   0  0  0  0  0
    2.0157    1.8086    0.2549 C   0  0  0  0  0
    2.4013    0.5067   -0.0061 C   0  0  0  0  0
    1.5560   -0.4527    0.6196 C   0  0  0  0  0
    0.5629    0.1475    1.3601 C   0  0  0  0  0
    0.6280    1.8525    1.2611 S   0  0  0  0  0
    9.5731   11.0436   -1.5227 H   0  0  0  0  0
    9.9804    9.3411   -1.7693 H   0  0  0  0  0
    9.7241    9.9980   -0.1053 H   0  0  0  0  0
    5.6411    9.1324   -1.4604 H   0  0  0  0  0
    8.3965    5.5047    0.4330 H   0  0  0  0  0
    9.4359    7.6378   -0.1771 H   0  0  0  0  0
    5.0592    4.7264   -0.1042 H   0  0  0  0  0
    3.6023    8.9002   -1.4848 H   0  0  0  0  0
    2.4933    9.1662   -3.5532 H   0  0  0  0  0
   -0.9640   11.7200   -3.6309 H   0  0  0  0  0
   -1.9255   10.4490   -1.7586 H   0  0  0  0  0
   -0.6760    8.6392   -0.6878 H   0  0  0  0  0
    0.8317   12.1497   -5.0308 H   0  0  0  0  0
    2.9862   13.3702   -5.6996 H   0  0  0  0  0
    2.1106   12.4715   -6.9612 H   0  0  0  0  0
    4.2448   11.2431   -7.5283 H   0  0  0  0  0
    5.0997   12.1824   -6.3031 H   0  0  0  0  0
    3.7827   13.2281   -8.7139 H   0  0  0  0  0
    5.3816   13.1209   -8.4356 H   0  0  0  0  0
    0.8624    3.9489   -0.2002 H   0  0  0  0  0
    3.2597    0.2611   -0.6261 H   0  0  0  0  0
    1.6799   -1.5257    0.5421 H   0  0  0  0  0
   -0.2032   -0.3359    1.9543 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8 43  1  0  0  0
  9 44  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 30  1  0  0  0
 13 14  1  0  0  0
 13 28  1  0  0  0
 14 15  2  0  0  0
 14 16  1  0  0  0
 15 45  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
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 18 19  2  0  0  0
 18 22  1  0  0  0
 19 20  1  0  0  0
 19 47  1  0  0  0
 20 21  2  0  0  0
 20 48  1  0  0  0
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 22 23  1  0  0  0
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 23 24  2  0  0  0
 25 26  1  0  0  0
 25 51  1  0  0  0
 25 52  1  0  0  0
 26 27  1  0  0  0
 26 53  1  0  0  0
 26 54  1  0  0  0
 27 55  1  0  0  0
 27 56  1  0  0  0
 28 29  3  0  0  0
 30 31  1  0  0  0
 30 57  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 34  2  0  0  0
 33 37  1  0  0  0
 34 35  1  0  0  0
 34 58  1  0  0  0
 35 36  2  0  0  0
 35 59  1  0  0  0
 36 37  1  0  0  0
 36 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1165103

>  <PubChem CID>
136016379

>  <Formula>
C27H23N5O4S

>  <Molecular Weight>
513.572000

>  <IUPAC Name>
N-[4-[3-(3-aminopropanoylamino)phenyl]-3-cyano-6-(2-hydroxy-5-methoxyphenyl)pyridin-2-yl]thiophene-2-carboxamide

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
COC1=CC(=C(C=C1)O)C2=NC(=C(C(=C2)C3=CC(=CC=C3)NC(=O)CCN)C#N)NC(=O)C4=CC=CS4

>  <Isomeric SMILES>
COC1=CC(=C(C=C1)O)C2=NC(=C(C(=C2)C3=CC(=CC=C3)NC(=O)CCN)C#N)NC(=O)C4=CC=CS4

>  <InChI Std. ID>
InChI=1S/C27H23N5O4S/c1-36-18-7-8-23(33)20(13-18)22-14-19(16-4-2-5-17(12-16)30-25(34)9-10-28)21(15-29)26(31-22)32-27(35)24-6-3-11-37-24/h2-8,11-14,33H,9-10,28H2,1H3,(H,30,34)(H,31,32,35)

>  <InChI Key>
CGZSJAAFOJXVJP-UHFFFAOYSA-N

