
 AC1NKK02

 62 66  0  0  0  0  0  0  0  0999 V2000
    0.0814    0.9745   -0.0373 C   0  0  0  0  0
    1.5845    0.9629   -0.1104 C   0  0  0  0  0
    2.3078   -0.2361   -0.1519 C   0  0  0  0  0
    1.5813   -1.5596   -0.1013 C   0  0  0  0  0
    2.4006   -2.7055   -0.3282 O   0  0  0  0  0
    3.6613   -2.6765    0.3528 C   0  0  0  0  0
    4.4927   -1.4929   -0.1831 C   0  0  0  0  0
    3.7239   -0.1906   -0.1802 C   0  0  0  0  0
    4.3453    1.0880   -0.2349 C   0  0  0  0  0
    5.7005    1.5549   -0.3292 C   0  0  0  0  0
    5.8041    2.9126   -0.2776 C   0  0  0  0  0
    7.0470    3.6143   -0.2993 C   0  0  0  0  0
    7.1165    4.8447   -0.3161 O   0  0  0  0  0
    8.1598    2.7543   -0.3381 N   0  0  0  0  0
    8.0055    1.3488   -0.4320 C   0  0  0  0  0
    6.8367    0.7454   -0.4437 N   0  0  0  0  0
    9.1359    0.5587   -0.4670 N   0  0  0  0  0
    9.0826   -0.8959   -0.4990 C   0  0  0  0  0
   10.4892   -1.5018   -0.2903 C   0  0  0  0  0
   11.1824   -1.0685    0.9477 N   0  0  0  0  0
   10.4167   -1.4127    2.1502 C   0  0  0  0  0
   12.5013   -1.7145    1.0153 C   0  0  0  0  0
    9.4468    3.3899   -0.3941 C   0  0  0  0  0
   10.3540    3.1103   -1.4235 C   0  0  0  0  0
   11.5484    3.8302   -1.5120 C   0  0  0  0  0
   11.8652    4.8120   -0.5727 C   0  0  0  0  0
   10.9779    5.0824    0.4648 C   0  0  0  0  0
    9.7753    4.3793    0.5488 C   0  0  0  0  0
   12.6333    3.5253   -2.8146 Cl  0  0  0  0  0
    4.3058    3.6867   -0.1957 S   0  0  0  0  0
    3.4930    2.1893   -0.1849 C   0  0  0  0  0
    2.1515    2.1808   -0.1178 N   0  0  0  0  0
    3.4792   -2.6364    1.8801 C   0  0  0  0  0
    4.3545   -3.9968   -0.0112 C   0  0  0  0  0
   -0.2638    0.4395    0.8525 H   0  0  0  0  0
   -0.3490    0.5180   -0.9333 H   0  0  0  0  0
   -0.2959    2.0010    0.0272 H   0  0  0  0  0
    1.0839   -1.6764    0.8684 H   0  0  0  0  0
    0.8085   -1.5842   -0.8768 H   0  0  0  0  0
    4.7763   -1.6825   -1.2267 H   0  0  0  0  0
    5.4122   -1.3957    0.4046 H   0  0  0  0  0
    9.9506    0.9040    0.0421 H   0  0  0  0  0
    8.6987   -1.2212   -1.4725 H   0  0  0  0  0
    8.3982   -1.2751    0.2673 H   0  0  0  0  0
   11.1072   -1.2005   -1.1458 H   0  0  0  0  0
   10.4061   -2.5964   -0.3226 H   0  0  0  0  0
    9.4983   -0.8202    2.2121 H   0  0  0  0  0
   10.9875   -1.1755    3.0554 H   0  0  0  0  0
   10.1522   -2.4758    2.1814 H   0  0  0  0  0
   13.1126   -1.4410    0.1494 H   0  0  0  0  0
   12.4227   -2.8078    1.0528 H   0  0  0  0  0
   13.0495   -1.3813    1.9048 H   0  0  0  0  0
   10.1107    2.3833   -2.1938 H   0  0  0  0  0
   12.7881    5.3786   -0.6539 H   0  0  0  0  0
   11.2080    5.8532    1.1968 H   0  0  0  0  0
    9.0874    4.6228    1.3569 H   0  0  0  0  0
    3.0445   -1.6930    2.2253 H   0  0  0  0  0
    4.4349   -2.7665    2.3986 H   0  0  0  0  0
    2.7956   -3.4288    2.2069 H   0  0  0  0  0
    4.4550   -4.1003   -1.0977 H   0  0  0  0  0
    3.7563   -4.8531    0.3231 H   0  0  0  0  0
    5.3489   -4.0710    0.4399 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  2  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  6 33  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  7 41  1  0  0  0
  8  9  2  0  0  0
  9 31  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 16  1  0  0  0
 11 30  1  0  0  0
 11 12  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 23  1  0  0  0
 15 16  2  0  0  0
 15 17  1  0  0  0
 17 18  1  0  0  0
 17 42  1  0  0  0
 18 19  1  0  0  0
 18 43  1  0  0  0
 18 44  1  0  0  0
 19 20  1  0  0  0
 19 45  1  0  0  0
 19 46  1  0  0  0
 20 22  1  0  0  0
 20 21  1  0  0  0
 21 47  1  0  0  0
 21 48  1  0  0  0
 21 49  1  0  0  0
 22 50  1  0  0  0
 22 51  1  0  0  0
 22 52  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 53  1  0  0  0
 25 26  2  0  0  0
 25 29  1  0  0  0
 26 27  1  0  0  0
 26 54  1  0  0  0
 27 28  2  0  0  0
 27 55  1  0  0  0
 28 56  1  0  0  0
 30 31  1  0  0  0
 31 32  2  0  0  0
 33 57  1  0  0  0
 33 58  1  0  0  0
 33 59  1  0  0  0
 34 60  1  0  0  0
 34 61  1  0  0  0
 34 62  1  0  0  0
M  END

>  <Chemical Name>
AC1NKK02

>  <PubChem CID>
4889414

>  <Formula>
C25H28ClN5O2S

>  <Molecular Weight>
498.042000

>  <IUPAC Name>


>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C2COC(CC2=C3C4=C(C(=O)N(C(=N4)NCCN(C)C)C5=CC(=CC=C5)Cl)SC3=N1)(C)C

>  <Isomeric SMILES>
CC1=C2COC(CC2=C3C4=C(C(=O)N(C(=N4)NCCN(C)C)C5=CC(=CC=C5)Cl)SC3=N1)(C)C

>  <InChI Std. ID>
InChI=1S/C25H28ClN5O2S/c1-14-18-13-33-25(2,3)12-17(18)19-20-21(34-22(19)28-14)23(32)31(16-8-6-7-15(26)11-16)24(29-20)27-9-10-30(4)5/h6-8,11H,9-10,12-13H2,1-5H3,(H,27,29)

>  <InChI Key>
ADXARCXDEYSJEG-UHFFFAOYSA-N

