
 AC1MK6ZI

 45 46  0  0  0  0  0  0  0  0999 V2000
    2.6473   -1.3967   -0.9162 C   0  0  0  0  0
    2.0974   -0.0922   -1.0410 O   0  0  0  0  0
    2.9731    0.9581   -0.9278 C   0  0  0  0  0
    2.4132    2.2086   -0.6105 C   0  0  0  0  0
    3.2433    3.3272   -0.4740 C   0  0  0  0  0
    4.6200    3.2296   -0.7043 C   0  0  0  0  0
    5.1659    1.9857   -1.0346 C   0  0  0  0  0
    4.3493    0.8574   -1.1491 C   0  0  0  0  0
    5.5130    4.3813   -0.5540 C   0  0  0  0  0
    5.1952    5.6278   -0.9364 C   0  0  0  0  0
    6.2138    6.6849   -0.7572 C   0  0  0  0  0
    7.0175    6.6622    0.1677 O   0  0  0  0  0
    6.1421    7.6695   -1.7225 N   0  0  0  0  0
    7.1334    8.5728   -2.0695 C   0  0  0  0  0
    6.8194    9.5242   -3.4054 S   0  0  0  0  0
    8.2436    8.5454   -1.2677 N   0  0  0  0  0
    9.5642    9.0224   -1.4041 C   0  0  0  0  0
   10.3835    8.8927   -0.2652 C   0  0  0  0  0
   11.7263    9.2598   -0.2756 C   0  0  0  0  0
   12.2833    9.7617   -1.4512 C   0  0  0  0  0
   11.4816    9.8858   -2.5960 C   0  0  0  0  0
   10.1278    9.5205   -2.5791 C   0  0  0  0  0
   12.0798   10.3808   -3.8431 N   0  0  0  0  0
   11.3555   10.4665   -4.8429 O   0  0  0  0  0
   13.2826   10.6793   -3.8229 O   0  0  0  0  0
    9.8213    8.3771    0.8749 O   0  0  0  0  0
    1.0565    2.2424   -0.3981 O   0  0  0  0  0
    0.4202    3.4975   -0.6077 C   0  0  0  0  0
    1.8151   -2.1050   -0.8587 H   0  0  0  0  0
    3.2349   -1.4962    0.0023 H   0  0  0  0  0
    3.2428   -1.6581   -1.7969 H   0  0  0  0  0
    2.8280    4.2788   -0.1573 H   0  0  0  0  0
    6.2346    1.8815   -1.2144 H   0  0  0  0  0
    4.8144   -0.0828   -1.4256 H   0  0  0  0  0
    6.4970    4.1690   -0.1352 H   0  0  0  0  0
    4.2487    5.8858   -1.3925 H   0  0  0  0  0
    5.3925    7.6286   -2.3995 H   0  0  0  0  0
    8.1040    8.0738   -0.3657 H   0  0  0  0  0
   12.3476    9.1562    0.6088 H   0  0  0  0  0
   13.3349   10.0379   -1.4637 H   0  0  0  0  0
    9.5487    9.5925   -3.4916 H   0  0  0  0  0
   10.5029    8.2789    1.5594 H   0  0  0  0  0
   -0.6591    3.3238   -0.6449 H   0  0  0  0  0
    0.7195    3.9466   -1.5612 H   0  0  0  0  0
    0.6181    4.1786    0.2260 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  5  6  2  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 33  1  0  0  0
  8 34  1  0  0  0
  9 10  2  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 37  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 38  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 26  1  0  0  0
 19 20  2  0  0  0
 19 39  1  0  0  0
 20 21  1  0  0  0
 20 40  1  0  0  0
 21 22  2  0  0  0
 21 23  1  0  0  0
 22 41  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 26 42  1  0  0  0
 27 28  1  0  0  0
 28 43  1  0  0  0
 28 44  1  0  0  0
 28 45  1  0  0  0
M  CHG  2  23   1  25  -1
M  END

>  <Chemical Name>
AC1MK6ZI

>  <PubChem CID>
3152090

>  <Formula>
C18H17N3O6S

>  <Molecular Weight>
403.409000

>  <IUPAC Name>
3-(3,4-dimethoxyphenyl)-N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]prop-2-enamide

>  <XlogP>
3.200

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=C(C=C(C=C1)C=CC(=O)NC(=S)NC2=C(C=CC(=C2)[N+](=O)[O-])O)OC

>  <Isomeric SMILES>
COC1=C(C=C(C=C1)C=CC(=O)NC(=S)NC2=C(C=CC(=C2)[N+](=O)[O-])O)OC

>  <InChI Std. ID>
InChI=1S/C18H17N3O6S/c1-26-15-7-3-11(9-16(15)27-2)4-8-17(23)20-18(28)19-13-10-12(21(24)25)5-6-14(13)22/h3-10,22H,1-2H3,(H2,19,20,23,28)

>  <InChI Key>
CCNCWUDUWLWPSO-UHFFFAOYSA-N

