
 Talnetant

 51 54  0  0  0  0  0  0  0  0999 V2000
    2.5910    4.0381   -1.2464 C   0  0  0  0  0
    2.4198    2.5421   -1.0154 C   0  0  0  0  0
    3.3216    2.0070    0.1127 C   0  0  0  0  0
    2.9522    0.5647    0.4267 C   0  0  0  0  0
    3.3776   -0.5031   -0.3804 C   0  0  0  0  0
    2.9891   -1.8131   -0.0921 C   0  0  0  0  0
    2.1637   -2.0731    0.9995 C   0  0  0  0  0
    1.7286   -1.0246    1.8066 C   0  0  0  0  0
    2.1200    0.2853    1.5228 C   0  0  0  0  0
    4.7274    2.1242   -0.2406 N   0  0  0  0  0
    5.7074    2.4536    0.6692 C   0  0  0  0  0
    5.4684    2.6988    1.8461 O   0  0  0  0  0
    7.1083    2.5158    0.1384 C   0  0  0  0  0
    7.3528    3.0571   -1.1348 C   0  0  0  0  0
    8.6688    3.1391   -1.5923 C   0  0  0  0  0
    9.7120    2.7700   -0.8134 N   0  0  0  0  0
    9.4891    2.2653    0.4070 C   0  0  0  0  0
   10.6023    1.9024    1.1526 C   0  0  0  0  0
   10.4920    1.3421    2.4246 C   0  0  0  0  0
    9.2364    1.1258    2.9634 C   0  0  0  0  0
    8.1028    1.4891    2.2340 C   0  0  0  0  0
    8.1995    2.0860    0.9467 C   0  0  0  0  0
    9.0619    3.6220   -2.9354 C   0  0  0  0  0
    8.3577    3.2602   -4.0993 C   0  0  0  0  0
    8.7443    3.7307   -5.3581 C   0  0  0  0  0
    9.8583    4.5554   -5.4830 C   0  0  0  0  0
   10.5880    4.9071   -4.3521 C   0  0  0  0  0
   10.1927    4.4444   -3.0938 C   0  0  0  0  0
    6.3042    3.5284   -1.8879 O   0  0  0  0  0
    1.8938    4.3808   -2.0175 H   0  0  0  0  0
    3.6037    4.2782   -1.5821 H   0  0  0  0  0
    2.3875    4.6022   -0.3308 H   0  0  0  0  0
    2.6230    2.0130   -1.9554 H   0  0  0  0  0
    1.3670    2.3526   -0.7692 H   0  0  0  0  0
    3.1531    2.6125    1.0124 H   0  0  0  0  0
    4.0169   -0.3217   -1.2404 H   0  0  0  0  0
    3.3305   -2.6309   -0.7208 H   0  0  0  0  0
    1.8603   -3.0926    1.2224 H   0  0  0  0  0
    1.0842   -1.2252    2.6590 H   0  0  0  0  0
    1.7708    1.0909    2.1651 H   0  0  0  0  0
    4.9921    2.0281   -1.2127 H   0  0  0  0  0
   11.5921    2.0606    0.7284 H   0  0  0  0  0
   11.3851    1.0723    2.9815 H   0  0  0  0  0
    9.1278    0.6804    3.9496 H   0  0  0  0  0
    7.1315    1.3009    2.6887 H   0  0  0  0  0
    7.5053    2.5851   -4.0420 H   0  0  0  0  0
    8.1835    3.4393   -6.2435 H   0  0  0  0  0
   10.1674    4.9115   -6.4625 H   0  0  0  0  0
   11.4713    5.5340   -4.4448 H   0  0  0  0  0
   10.7852    4.7230   -2.2221 H   0  0  0  0  0
    6.6340    4.2599   -2.4444 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3 10  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  6  7  2  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  8  9  2  0  0  0
  8 39  1  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  2  0  0  0
 13 22  1  0  0  0
 14 15  1  0  0  0
 14 29  1  0  0  0
 15 16  2  0  0  0
 15 23  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 42  1  0  0  0
 19 20  2  0  0  0
 19 43  1  0  0  0
 20 21  1  0  0  0
 20 44  1  0  0  0
 21 22  2  0  0  0
 21 45  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 46  1  0  0  0
 25 26  2  0  0  0
 25 47  1  0  0  0
 26 27  1  0  0  0
 26 48  1  0  0  0
 27 28  2  0  0  0
 27 49  1  0  0  0
 28 50  1  0  0  0
 29 51  1  0  0  0
M  END

>  <Chemical Name>
Talnetant

>  <PubChem CID>
5311424

>  <Formula>
C25H22N2O2

>  <Molecular Weight>
382.463000

>  <IUPAC Name>
3-hydroxy-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCC(C1=CC=CC=C1)NC(=O)C2=C(C(=NC3=CC=CC=C32)C4=CC=CC=C4)O

>  <Isomeric SMILES>
CC[C@@H](C1=CC=CC=C1)NC(=O)C2=C(C(=NC3=CC=CC=C32)C4=CC=CC=C4)O

>  <InChI Std. ID>
InChI=1S/C25H22N2O2/c1-2-20(17-11-5-3-6-12-17)27-25(29)22-19-15-9-10-16-21(19)26-23(24(22)28)18-13-7-4-8-14-18/h3-16,20,28H,2H2,1H3,(H,27,29)/t20-/m0/s1

>  <InChI Key>
BIAVGWDGIJKWRM-FQEVSTJZSA-N

