
 BAS 06848191

 36 38  0  0  0  0  0  0  0  0999 V2000
   -1.8141    3.0676    0.6976 C   0  0  0  0  0
   -2.8324    2.4755   -0.2801 C   0  0  0  0  0
   -2.7648    0.9446   -0.2865 C   0  0  0  0  0
   -1.3407    0.4835   -0.3523 C   0  0  0  0  0
   -0.2225    1.2449   -0.0582 C   0  0  0  0  0
   -0.3696    2.6975    0.3184 C   0  0  0  0  0
    1.0008    0.4826   -0.2692 C   0  0  0  0  0
    0.7067   -0.8089   -0.7053 C   0  0  0  0  0
   -0.9599   -1.0993   -0.8082 S   0  0  0  0  0
    1.6285   -1.7991   -1.0261 N   0  0  0  0  0
    1.3722   -3.0958   -1.4341 C   0  0  0  0  0
    0.2683   -3.6020   -1.6046 O   0  0  0  0  0
    2.5801   -3.8778   -1.6525 C   0  0  0  0  0
    2.7302   -5.1882   -2.0813 C   0  0  0  0  0
    4.1183   -5.4663   -2.1019 C   0  0  0  0  0
    4.7253   -4.3074   -1.6822 C   0  0  0  0  0
    3.8168   -3.3306   -1.4066 O   0  0  0  0  0
    6.1029   -3.9805   -1.4867 N   0  0  0  0  0
    6.3740   -2.8520   -1.0591 O   0  0  0  0  0
    6.9206   -4.8706   -1.7574 O   0  0  0  0  0
    2.3917    0.9177   -0.1243 C   0  0  0  0  0
    3.3235    0.3799   -0.7173 O   0  0  0  0  0
    2.6472    1.9074    0.7779 N   0  0  0  0  0
   -2.0323    2.6972    1.7080 H   0  0  0  0  0
   -1.9150    4.1583    0.7305 H   0  0  0  0  0
   -2.6314    2.8609   -1.2879 H   0  0  0  0  0
   -3.8448    2.7960   -0.0097 H   0  0  0  0  0
   -3.3442    0.5616   -1.1346 H   0  0  0  0  0
   -3.2227    0.5540    0.6307 H   0  0  0  0  0
    0.2635    2.9557    1.1696 H   0  0  0  0  0
   -0.0492    3.3103   -0.5330 H   0  0  0  0  0
    2.6091   -1.5188   -0.9747 H   0  0  0  0  0
    1.9156   -5.8537   -2.3394 H   0  0  0  0  0
    4.6097   -6.3895   -2.3787 H   0  0  0  0  0
    2.0056    2.0825    1.5352 H   0  0  0  0  0
    3.6273    2.0837    0.9575 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  2 27  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  7  1  0  0  0
  5  6  1  0  0  0
  6 30  1  0  0  0
  6 31  1  0  0  0
  7  8  2  0  0  0
  7 21  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
 10 11  1  0  0  0
 10 32  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 14 33  1  0  0  0
 15 16  2  0  0  0
 15 34  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 35  1  0  0  0
 23 36  1  0  0  0
M  CHG  2  18   1  20  -1
M  END

>  <Chemical Name>
BAS 06848191

>  <PubChem CID>
3154704

>  <Formula>
C14H13N3O5S

>  <Molecular Weight>
335.334000

>  <IUPAC Name>
N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-nitrofuran-2-carboxamide

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CCC2=C(C1)C(=C(S2)NC(=O)C3=CC=C(O3)[N+](=O)[O-])C(=O)N

>  <Isomeric SMILES>
C1CCC2=C(C1)C(=C(S2)NC(=O)C3=CC=C(O3)[N+](=O)[O-])C(=O)N

>  <InChI Std. ID>
InChI=1S/C14H13N3O5S/c15-12(18)11-7-3-1-2-4-9(7)23-14(11)16-13(19)8-5-6-10(22-8)17(20)21/h5-6H,1-4H2,(H2,15,18)(H,16,19)

>  <InChI Key>
CMXOFXZKZSVSRM-UHFFFAOYSA-N

