
 AC1LQ8SV

 45 47  0  0  0  0  0  0  0  0999 V2000
    6.0548    3.3578    2.0955 C   0  0  0  0  0
    5.7921    2.4478    3.0914 C   0  0  0  0  0
    5.7545    1.1843    2.5891 O   0  0  0  0  0
    5.9687    1.2861    1.2381 C   0  0  0  0  0
    6.1600    2.6113    0.8988 C   0  0  0  0  0
    5.9689    0.0904    0.4161 C   0  0  0  0  0
    5.9550    0.1559   -0.8101 O   0  0  0  0  0
    6.0343   -1.0769    1.1510 N   0  0  0  0  0
    6.0923   -2.3985    0.6663 C   0  0  0  0  0
    5.9188   -2.7559   -0.6692 C   0  0  0  0  0
    5.9869   -4.0989   -1.0647 C   0  0  0  0  0
    6.2012   -5.1123   -0.1266 C   0  0  0  0  0
    6.4146   -4.7479    1.2021 C   0  0  0  0  0
    6.3486   -3.4088    1.5991 C   0  0  0  0  0
    6.2184   -6.4437   -0.5973 N   0  0  0  0  0
    5.9402   -7.6209    0.0549 C   0  0  0  0  0
    5.3331   -7.8688    1.5955 S   0  0  0  0  0
    6.1377   -8.7727   -0.6829 N   0  0  0  0  0
    6.4873   -8.9261   -2.0129 C   0  0  0  0  0
    6.7323   -8.0150   -2.7902 O   0  0  0  0  0
    6.4466  -10.3565   -2.4129 C   0  0  0  0  0
    6.0458  -10.6876   -3.6491 C   0  0  0  0  0
    5.8076  -12.0604   -4.1339 C   0  0  0  0  0
    5.3630  -12.2298   -5.4548 C   0  0  0  0  0
    5.0627  -13.5007   -5.9576 C   0  0  0  0  0
    5.2052  -14.6187   -5.1423 C   0  0  0  0  0
    5.6483  -14.4757   -3.8316 C   0  0  0  0  0
    5.9477  -13.2034   -3.3309 C   0  0  0  0  0
    4.8266  -16.1812   -5.7522 Cl  0  0  0  0  0
    6.1544    4.4283    2.2151 H   0  0  0  0  0
    5.6192    2.5346    4.1553 H   0  0  0  0  0
    6.3602    2.9781   -0.0990 H   0  0  0  0  0
    6.1033   -0.9453    2.1518 H   0  0  0  0  0
    5.7057   -2.0156   -1.4353 H   0  0  0  0  0
    5.8286   -4.3383   -2.1141 H   0  0  0  0  0
    6.6785   -5.4806    1.9568 H   0  0  0  0  0
    6.5203   -3.1705    2.6456 H   0  0  0  0  0
    6.3205   -6.5441   -1.6088 H   0  0  0  0  0
    5.8770   -9.6015   -0.1653 H   0  0  0  0  0
    6.6828  -11.0862   -1.6511 H   0  0  0  0  0
    5.8181   -9.8905   -4.3574 H   0  0  0  0  0
    5.2328  -11.3700   -6.1099 H   0  0  0  0  0
    4.7128  -13.6063   -6.9810 H   0  0  0  0  0
    5.7571  -15.3462   -3.1896 H   0  0  0  0  0
    6.2800  -13.1369   -2.2994 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  2  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  6  1  0  0  0
  5 32  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 33  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 34  1  0  0  0
 11 12  2  0  0  0
 11 35  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 36  1  0  0  0
 14 37  1  0  0  0
 15 16  1  0  0  0
 15 38  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 39  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  2  0  0  0
 21 40  1  0  0  0
 22 23  1  0  0  0
 22 41  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 42  1  0  0  0
 25 26  2  0  0  0
 25 43  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 44  1  0  0  0
 28 45  1  0  0  0
M  END

>  <Chemical Name>
AC1LQ8SV

>  <PubChem CID>
1345011

>  <Formula>
C21H16ClN3O3S

>  <Molecular Weight>
425.887000

>  <IUPAC Name>
N-[4-[3-(4-chlorophenyl)prop-2-enoylcarbamothioylamino]phenyl]furan-2-carboxamide

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=COC(=C1)C(=O)NC2=CC=C(C=C2)NC(=S)NC(=O)C=CC3=CC=C(C=C3)Cl

>  <Isomeric SMILES>
C1=COC(=C1)C(=O)NC2=CC=C(C=C2)NC(=S)NC(=O)C=CC3=CC=C(C=C3)Cl

>  <InChI Std. ID>
InChI=1S/C21H16ClN3O3S/c22-15-6-3-14(4-7-15)5-12-19(26)25-21(29)24-17-10-8-16(9-11-17)23-20(27)18-2-1-13-28-18/h1-13H,(H,23,27)(H2,24,25,26,29)

>  <InChI Key>
AQWYIXYGJTWAGV-UHFFFAOYSA-N

