
 CHEMBL601208

 42 45  0  0  0  0  0  0  0  0999 V2000
    3.6688    0.5180   -0.1698 C   0  0  0  0  0
    3.5623   -0.9378    0.2644 C   0  0  0  0  0
    2.2677   -1.5538   -0.2603 C   0  0  0  0  0
    1.0468   -0.6941   -0.0304 C   0  0  0  0  0
    1.1765    0.6710    0.2418 C   0  0  0  0  0
    2.5188    1.3304    0.4196 C   0  0  0  0  0
    0.0114    1.4290    0.4120 C   0  0  0  0  0
   -1.2439    0.8010    0.2728 C   0  0  0  0  0
   -2.5923    1.2770    0.3656 C   0  0  0  0  0
   -3.5406    0.2905    0.1501 C   0  0  0  0  0
   -2.7845   -1.2177   -0.1727 S   0  0  0  0  0
   -1.2256   -0.5553   -0.0157 C   0  0  0  0  0
   -0.1370   -1.3336   -0.1744 N   0  0  0  0  0
   -4.9971    0.4278    0.1931 C   0  0  0  0  0
   -5.5298    1.4668    0.5801 O   0  0  0  0  0
   -5.7058   -0.6787   -0.2541 N   0  0  0  0  0
   -7.1043   -0.8545   -0.2964 C   0  0  0  0  0
   -8.0222    0.0427    0.2588 C   0  0  0  0  0
   -9.3991   -0.2009    0.1820 C   0  0  0  0  0
   -9.8640   -1.3529   -0.4591 C   0  0  0  0  0
   -8.9585   -2.2632   -1.0164 C   0  0  0  0  0
   -7.5843   -2.0119   -0.9265 C   0  0  0  0  0
  -11.3063   -1.6071   -0.5473 N   0  0  0  0  0
  -11.6746   -2.6161   -1.1658 O   0  0  0  0  0
  -12.0712   -0.8019    0.0041 O   0  0  0  0  0
   -2.9081    2.5649    0.6281 N   0  0  0  0  0
    3.6455    0.5778   -1.2654 H   0  0  0  0  0
    4.6252    0.9426    0.1551 H   0  0  0  0  0
    3.5888   -0.9977    1.3598 H   0  0  0  0  0
    4.4199   -1.5077   -0.1101 H   0  0  0  0  0
    2.1193   -2.5334    0.2092 H   0  0  0  0  0
    2.3581   -1.7199   -1.3410 H   0  0  0  0  0
    2.5126    2.3226   -0.0473 H   0  0  0  0  0
    2.6885    1.4721    1.4945 H   0  0  0  0  0
    0.0682    2.4884    0.6427 H   0  0  0  0  0
   -5.1408   -1.4339   -0.6230 H   0  0  0  0  0
   -7.7025    0.9434    0.7747 H   0  0  0  0  0
  -10.0854    0.5169    0.6275 H   0  0  0  0  0
   -9.3015   -3.1648   -1.5201 H   0  0  0  0  0
   -6.8965   -2.7305   -1.3676 H   0  0  0  0  0
   -3.8821    2.8411    0.7807 H   0  0  0  0  0
   -2.2301    3.2675    0.9012 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4 13  1  0  0  0
  4  5  2  0  0  0
  5  7  1  0  0  0
  5  6  1  0  0  0
  6 33  1  0  0  0
  6 34  1  0  0  0
  7  8  2  0  0  0
  7 35  1  0  0  0
  8 12  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 26  1  0  0  0
 10 11  1  0  0  0
 10 14  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 36  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 37  1  0  0  0
 19 20  2  0  0  0
 19 38  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 39  1  0  0  0
 22 40  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 26 41  1  0  0  0
 26 42  1  0  0  0
M  CHG  2  23   1  25  -1
M  END

>  <Chemical Name>
CHEMBL601208

>  <PubChem CID>
2942088

>  <Formula>
C18H16N4O3S

>  <Molecular Weight>
368.411000

>  <IUPAC Name>
3-amino-N-(4-nitrophenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CCC2=C(C1)C=C3C(=C(SC3=N2)C(=O)NC4=CC=C(C=C4)[N+](=O)[O-])N

>  <Isomeric SMILES>
C1CCC2=C(C1)C=C3C(=C(SC3=N2)C(=O)NC4=CC=C(C=C4)[N+](=O)[O-])N

>  <InChI Std. ID>
InChI=1S/C18H16N4O3S/c19-15-13-9-10-3-1-2-4-14(10)21-18(13)26-16(15)17(23)20-11-5-7-12(8-6-11)22(24)25/h5-9H,1-4,19H2,(H,20,23)

>  <InChI Key>
AAEYTMMNWWKSKZ-UHFFFAOYSA-N

