
 2,4-Dinitro-benzoic acid 3-(morpholine-4-carbothioyl)-phenyl ester

 44 46  0  0  0  0  0  0  0  0999 V2000
    3.2424    0.6208    0.2581 C   0  0  0  0  0
    1.7763    0.6516    0.7045 C   0  0  0  0  0
    1.2272   -0.6771    0.7440 O   0  0  0  0  0
    1.9656   -1.5029    1.6576 C   0  0  0  0  0
    3.4471   -1.5939    1.2685 C   0  0  0  0  0
    4.0360   -0.2437    1.1576 N   0  0  0  0  0
    5.3013    0.0944    1.6735 C   0  0  0  0  0
    6.3966   -1.0439    2.2849 S   0  0  0  0  0
    5.6661    1.5501    1.7321 C   0  0  0  0  0
    4.7669    2.4605    2.3075 C   0  0  0  0  0
    5.0769    3.8205    2.3073 C   0  0  0  0  0
    6.3192    4.2690    1.8589 C   0  0  0  0  0
    7.2381    3.3594    1.3416 C   0  0  0  0  0
    6.9061    2.0032    1.2574 C   0  0  0  0  0
    4.1866    4.8078    2.7688 O   0  0  0  0  0
    2.8879    4.7670    2.2955 C   0  0  0  0  0
    2.3139    3.8490    1.7314 O   0  0  0  0  0
    2.1955    6.0309    2.6376 C   0  0  0  0  0
    2.7515    7.3030    2.4535 C   0  0  0  0  0
    2.0385    8.4755    2.7445 C   0  0  0  0  0
    0.7236    8.3519    3.2046 C   0  0  0  0  0
    0.1347    7.0944    3.3880 C   0  0  0  0  0
    0.8724    5.9369    3.1062 C   0  0  0  0  0
   -0.0597    9.5610    3.4611 N   0  0  0  0  0
   -1.2744    9.5065    3.2259 O   0  0  0  0  0
    0.5490   10.5478    3.8828 O   0  0  0  0  0
    4.0582    7.4569    1.8504 N   0  0  0  0  0
    4.9092    8.0665    2.5084 O   0  0  0  0  0
    4.2077    6.9939    0.7146 O   0  0  0  0  0
    3.3093    0.1631   -0.7371 H   0  0  0  0  0
    3.6467    1.6289    0.1660 H   0  0  0  0  0
    1.1780    1.2359   -0.0011 H   0  0  0  0  0
    1.6702    1.1056    1.6966 H   0  0  0  0  0
    1.8535   -1.0973    2.6706 H   0  0  0  0  0
    1.5146   -2.5000    1.6450 H   0  0  0  0  0
    3.9647   -2.2146    2.0016 H   0  0  0  0  0
    3.5498   -2.0640    0.2833 H   0  0  0  0  0
    3.8270    2.1076    2.7156 H   0  0  0  0  0
    6.5719    5.3273    1.8973 H   0  0  0  0  0
    8.2086    3.7020    0.9920 H   0  0  0  0  0
    7.6251    1.3109    0.8277 H   0  0  0  0  0
    2.4849    9.4549    2.5798 H   0  0  0  0  0
   -0.8941    7.0030    3.7370 H   0  0  0  0  0
    0.4051    4.9613    3.2381 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 38  1  0  0  0
 11 12  2  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 12 39  1  0  0  0
 13 14  2  0  0  0
 13 40  1  0  0  0
 14 41  1  0  0  0
 15 16  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 27  1  0  0  0
 20 21  2  0  0  0
 20 42  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 43  1  0  0  0
 23 44  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
M  CHG  4  24   1  26  -1  27   1  29  -1
M  END

>  <Chemical Name>
2,4-Dinitro-benzoic acid 3-(morpholine-4-carbothioyl)-phenyl ester

>  <PubChem CID>
3112747

>  <Formula>
C18H15N3O7S

>  <Molecular Weight>
417.392000

>  <IUPAC Name>
[3-(morpholine-4-carbothioyl)phenyl] 2,4-dinitrobenzoate

>  <XlogP>
2.700

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1COCCN1C(=S)C2=CC(=CC=C2)OC(=O)C3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]

>  <Isomeric SMILES>
C1COCCN1C(=S)C2=CC(=CC=C2)OC(=O)C3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C18H15N3O7S/c22-18(15-5-4-13(20(23)24)11-16(15)21(25)26)28-14-3-1-2-12(10-14)17(29)19-6-8-27-9-7-19/h1-5,10-11H,6-9H2

>  <InChI Key>
AMIVWHGPYKDMKY-UHFFFAOYSA-N

