
 PSB 36

 58 62  0  0  0  0  0  0  0  0999 V2000
    3.3527   -0.6427   -3.1445 C   0  0  0  0  0
    3.6325   -0.1510   -1.7342 C   0  0  0  0  0
    4.2865    1.2310   -1.7365 C   0  0  0  0  0
    4.5581    1.7116   -0.3083 C   0  0  0  0  0
    5.1721    3.0342   -0.2846 N   0  0  0  0  0
    6.5703    3.0905   -0.2919 C   0  0  0  0  0
    7.3118    2.1143   -0.3535 O   0  0  0  0  0
    7.0650    4.4143   -0.2021 C   0  0  0  0  0
    6.2723    5.5152   -0.1750 C   0  0  0  0  0
    7.0020    6.6551   -0.0482 N   0  0  0  0  0
    8.2620    6.2558    0.0162 C   0  0  0  0  0
    8.3404    4.8816   -0.0961 N   0  0  0  0  0
    9.4539    7.1143    0.2653 C   0  0  0  0  0
   10.7374    6.6639   -0.4631 C   0  0  0  0  0
   11.5342    7.9704   -0.4910 C   0  0  0  0  0
   11.8456    8.4323    0.9621 C   0  0  0  0  0
   10.5514    8.5345    1.8182 C   0  0  0  0  0
    9.7964    7.2058    1.7684 C   0  0  0  0  0
    9.5286    9.4251    1.1092 C   0  0  0  0  0
    9.2803    8.6218   -0.1778 C   0  0  0  0  0
   10.4768    8.8874   -1.1065 C   0  0  0  0  0
    4.9041    5.4180   -0.2417 N   0  0  0  0  0
    4.3112    4.1522   -0.2794 C   0  0  0  0  0
    3.0835    4.0197   -0.2974 O   0  0  0  0  0
    4.0690    6.6129   -0.1694 C   0  0  0  0  0
    3.7597    6.9968    1.2756 C   0  0  0  0  0
    2.8514    8.2141    1.3407 C   0  0  0  0  0
    2.6005    8.5614    2.6970 O   0  0  0  0  0
    2.8840   -1.6314   -3.1140 H   0  0  0  0  0
    4.2781   -0.7232   -3.7231 H   0  0  0  0  0
    2.6753    0.0377   -3.6702 H   0  0  0  0  0
    4.2853   -0.8703   -1.2256 H   0  0  0  0  0
    2.6911   -0.1154   -1.1730 H   0  0  0  0  0
    3.6358    1.9472   -2.2529 H   0  0  0  0  0
    5.2261    1.1960   -2.3010 H   0  0  0  0  0
    5.2150    0.9971    0.2021 H   0  0  0  0  0
    3.6209    1.7369    0.2599 H   0  0  0  0  0
    9.1802    4.3179   -0.0636 H   0  0  0  0  0
   10.5264    6.3156   -1.4824 H   0  0  0  0  0
   11.2716    5.8606    0.0567 H   0  0  0  0  0
   12.4410    7.9007   -1.0974 H   0  0  0  0  0
   12.5373    7.7221    1.4302 H   0  0  0  0  0
   12.3427    9.4094    0.9354 H   0  0  0  0  0
   10.7641    8.8629    2.8392 H   0  0  0  0  0
   10.4006    6.3643    2.1259 H   0  0  0  0  0
    8.8926    7.2483    2.3903 H   0  0  0  0  0
    9.9035   10.4371    0.9248 H   0  0  0  0  0
    8.6055    9.5078    1.6957 H   0  0  0  0  0
    8.3296    8.8800   -0.6513 H   0  0  0  0  0
   10.7861    9.9374   -1.1283 H   0  0  0  0  0
   10.2424    8.5827   -2.1338 H   0  0  0  0  0
    3.1332    6.4246   -0.7098 H   0  0  0  0  0
    4.5732    7.4352   -0.6918 H   0  0  0  0  0
    4.6867    7.2021    1.8251 H   0  0  0  0  0
    3.2887    6.1577    1.8023 H   0  0  0  0  0
    1.8911    8.0219    0.8510 H   0  0  0  0  0
    3.3178    9.0764    0.8540 H   0  0  0  0  0
    2.1835    7.7937    3.1243 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
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5 23  1  0  0  0
  5  6  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  2  0  0  0
  8 12  1  0  0  0
  9 22  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
 12 38  1  0  0  0
 13 18  1  0  0  0
 13 20  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 14 40  1  0  0  0
 15 21  1  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 16 17  1  0  0  0
 16 42  1  0  0  0
 16 43  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 17 44  1  0  0  0
 18 45  1  0  0  0
 18 46  1  0  0  0
 19 20  1  0  0  0
 19 47  1  0  0  0
 19 48  1  0  0  0
 20 21  1  0  0  0
 20 49  1  0  0  0
 21 50  1  0  0  0
 21 51  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 25 26  1  0  0  0
 25 52  1  0  0  0
 25 53  1  0  0  0
 26 27  1  0  0  0
 26 54  1  0  0  0
 26 55  1  0  0  0
 27 28  1  0  0  0
 27 56  1  0  0  0
 27 57  1  0  0  0
 28 58  1  0  0  0
M  END

>  <Chemical Name>
PSB 36

>  <PubChem CID>
11689583

>  <Formula>
C21H30N4O3

>  <Molecular Weight>
386.496000

>  <IUPAC Name>


>  <XlogP>
4.000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCN1C(=O)C2=C(N=C(N2)C34CC5CC(C3)CC4C5)N(C1=O)CCCO

>  <Isomeric SMILES>
CCCCN1C(=O)C2=C(N=C(N2)C34CC5CC(C3)CC4C5)N(C1=O)CCCO

>  <InChI Std. ID>
InChI=1S/C21H30N4O3/c1-2-3-5-25-18(27)16-17(24(20(25)28)6-4-7-26)23-19(22-16)21-11-13-8-14(12-21)10-15(21)9-13/h13-15,26H,2-12H2,1H3,(H,22,23)

>  <InChI Key>
CIBIXJYFYPFMTN-UHFFFAOYSA-N

