
 SMR000160396

 45 48  0  0  0  0  0  0  0  0999 V2000
    1.0601   -0.4733   -0.2304 C   0  0  0  0  0
    2.5066   -0.2558   -0.1702 N   0  0  0  0  0
    3.1457   -1.2796    0.6629 C   0  0  0  0  0
    4.6585   -1.1525    0.5309 C   0  0  0  0  0
    5.1304    0.2511    0.7964 C   0  0  0  0  0
    4.2603    1.3408    0.6865 C   0  0  0  0  0
    2.7986    1.0915    0.3595 C   0  0  0  0  0
    4.7819    2.6323    0.9545 C   0  0  0  0  0
    6.1491    2.7570    1.2921 C   0  0  0  0  0
    6.9372    1.6081    1.3317 C   0  0  0  0  0
    6.4442    0.3730    1.0945 N   0  0  0  0  0
    8.6929    1.6425    1.6645 S   0  0  0  0  0
    8.7151    0.6204    3.1704 C   0  0  0  0  0
    7.8661    1.1880    4.2851 C   0  0  0  0  0
    6.7519    0.4761    4.7553 C   0  0  0  0  0
    5.9486    1.0047    5.7679 C   0  0  0  0  0
    6.2516    2.2502    6.3135 C   0  0  0  0  0
    7.3550    2.9686    5.8605 C   0  0  0  0  0
    8.1642    2.4363    4.8548 C   0  0  0  0  0
    5.2539    2.9047    7.5526 Cl  0  0  0  0  0
    6.7252    4.0268    1.6327 C   0  0  0  0  0
    7.1877    5.0560    1.9076 N   0  0  0  0  0
    3.9449    3.8501    0.8483 C   0  0  0  0  0
    4.1480    4.9643    0.0494 C   0  0  0  0  0
    3.1525    5.9678    0.2352 C   0  0  0  0  0
    2.2064    5.5861    1.1578 C   0  0  0  0  0
    2.5735    4.0717    1.8595 S   0  0  0  0  0
    0.8375   -1.4540   -0.6659 H   0  0  0  0  0
    0.5844    0.2734   -0.8752 H   0  0  0  0  0
    0.5918   -0.4253    0.7598 H   0  0  0  0  0
    2.8565   -2.2844    0.3312 H   0  0  0  0  0
    2.8397   -1.1827    1.7136 H   0  0  0  0  0
    4.9723   -1.4336   -0.4823 H   0  0  0  0  0
    5.1438   -1.8427    1.2310 H   0  0  0  0  0
    2.2223    1.2462    1.2798 H   0  0  0  0  0
    2.4739    1.8186   -0.3939 H   0  0  0  0  0
    9.7509    0.5460    3.5201 H   0  0  0  0  0
    8.4008   -0.3982    2.9161 H   0  0  0  0  0
    6.4977   -0.4925    4.3281 H   0  0  0  0  0
    5.0890    0.4432    6.1233 H   0  0  0  0  0
    7.5896    3.9438    6.2795 H   0  0  0  0  0
    9.0199    3.0124    4.5055 H   0  0  0  0  0
    4.9846    5.0718   -0.6327 H   0  0  0  0  0
    3.1331    6.9189   -0.2843 H   0  0  0  0  0
    1.3334    6.1398    1.4770 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5 11  1  0  0  0
  5  6  2  0  0  0
  6  8  1  0  0  0
  6  7  1  0  0  0
  7 35  1  0  0  0
  7 36  1  0  0  0
  8  9  2  0  0  0
  8 23  1  0  0  0
  9 10  1  0  0  0
  9 21  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 37  1  0  0  0
 13 38  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 39  1  0  0  0
 16 17  2  0  0  0
 16 40  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 41  1  0  0  0
 19 42  1  0  0  0
 21 22  3  0  0  0
 23 24  2  0  0  0
 23 27  1  0  0  0
 24 25  1  0  0  0
 24 43  1  0  0  0
 25 26  2  0  0  0
 25 44  1  0  0  0
 26 27  1  0  0  0
 26 45  1  0  0  0
M  END

>  <Chemical Name>
SMR000160396

>  <PubChem CID>
1201889

>  <Formula>
C21H18ClN3S2

>  <Molecular Weight>
411.966000

>  <IUPAC Name>
2-[(4-chlorophenyl)methylsulfanyl]-6-methyl-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN1CCC2=C(C1)C(=C(C(=N2)SCC3=CC=C(C=C3)Cl)C#N)C4=CC=CS4

>  <Isomeric SMILES>
CN1CCC2=C(C1)C(=C(C(=N2)SCC3=CC=C(C=C3)Cl)C#N)C4=CC=CS4

>  <InChI Std. ID>
InChI=1S/C21H18ClN3S2/c1-25-9-8-18-17(12-25)20(19-3-2-10-26-19)16(11-23)21(24-18)27-13-14-4-6-15(22)7-5-14/h2-7,10H,8-9,12-13H2,1H3

>  <InChI Key>
DARZRPCNHBRTOT-UHFFFAOYSA-N

