
 CHEMBL2112374

 67 74  0  0  0  0  0  0  0  0999 V2000
   -0.4533   -3.4174    1.4787 C   0  0  0  0  0
   -0.0517   -2.7840    2.7796 C   0  0  0  0  0
    1.0028   -3.1346    1.7565 C   0  0  0  0  0
    1.7150   -2.0568    0.9940 C   0  0  0  0  0
    3.1036   -1.8787    1.4296 N   0  0  0  0  0
    3.7763   -0.8729    0.5970 C   0  0  0  0  0
    5.2517   -0.6558    0.9628 C   0  0  0  0  0
    5.4740   -0.5163    2.4831 C   0  0  0  0  0
    6.9421   -0.1452    2.8085 C   0  0  0  0  0
    7.3617   -0.6913    4.1381 C   0  0  0  0  0
    6.5918   -1.4372    5.0098 C   0  0  0  0  0
    5.1487   -1.7564    4.7498 C   0  0  0  0  0
    4.8533   -1.7287    3.2192 C   0  0  0  0  0
    3.3062   -1.6621    2.8945 C   0  0  0  0  0
    2.6378   -0.3478    3.4393 C   0  0  0  0  0
    3.5149    0.8772    3.3763 C   0  0  0  0  0
    4.8346    0.7328    2.9843 C   0  0  0  0  0
    5.7684    1.7359    3.1169 C   0  0  0  0  0
    5.3833    2.9887    3.5358 C   0  0  0  0  0
    4.0446    3.2045    3.8642 C   0  0  0  0  0
    3.1144    2.1453    3.8063 C   0  0  0  0  0
    6.2813    4.0018    3.6660 O   0  0  0  0  0
    7.0531    1.3152    2.8694 O   0  0  0  0  0
    5.3904   -2.9618    2.6739 O   0  0  0  0  0
    7.4249   -1.8079    6.1017 C   0  0  0  0  0
    8.6763   -1.2295    5.8777 C   0  0  0  0  0
    8.6056   -0.5419    4.6851 N   0  0  0  0  0
    9.7446   -1.3779    6.7693 C   0  0  0  0  0
    9.5325   -2.1495    7.9182 C   0  0  0  0  0
    8.2996   -2.7630    8.1698 C   0  0  0  0  0
    7.2393   -2.5849    7.2618 C   0  0  0  0  0
    8.0874   -3.6043    9.4076 C   0  0  0  0  0
    7.6936   -4.9800    9.1043 N   0  0  0  0  0
    8.5951   -5.8624    8.9056 C   0  0  0  0  0
    9.9424   -5.7548    8.8975 N   0  0  0  0  0
    8.2396   -7.1420    8.6566 N   0  0  0  0  0
   -0.7791   -4.4516    1.4991 H   0  0  0  0  0
   -0.9701   -2.8053    0.7486 H   0  0  0  0  0
   -0.1036   -3.3869    3.6787 H   0  0  0  0  0
   -0.3148   -1.7431    2.9299 H   0  0  0  0  0
    1.6312   -4.0033    1.9253 H   0  0  0  0  0
    1.1547   -1.1151    1.0342 H   0  0  0  0  0
    1.7211   -2.3677   -0.0587 H   0  0  0  0  0
    3.2443    0.0857    0.6441 H   0  0  0  0  0
    3.7414   -1.1878   -0.4539 H   0  0  0  0  0
    5.6169    0.2306    0.4272 H   0  0  0  0  0
    5.8395   -1.5032    0.5860 H   0  0  0  0  0
    7.6329   -0.5061    2.0368 H   0  0  0  0  0
    4.9180   -2.7510    5.1505 H   0  0  0  0  0
    4.5409   -1.0312    5.3002 H   0  0  0  0  0
    2.8485   -2.5137    3.4125 H   0  0  0  0  0
    1.6911   -0.1391    2.9320 H   0  0  0  0  0
    2.3868   -0.5171    4.4947 H   0  0  0  0  0
    3.7271    4.1855    4.2077 H   0  0  0  0  0
    2.0897    2.3202    4.1262 H   0  0  0  0  0
    7.1469    3.6192    3.4312 H   0  0  0  0  0
    6.2686   -3.1103    3.0670 H   0  0  0  0  0
    9.3659   -0.0136    4.2792 H   0  0  0  0  0
   10.7066   -0.9115    6.5839 H   0  0  0  0  0
   10.3522   -2.2637    8.6243 H   0  0  0  0  0
    6.2801   -3.0599    7.4535 H   0  0  0  0  0
    7.2841   -3.1429    9.9957 H   0  0  0  0  0
    8.9678   -3.5733   10.0619 H   0  0  0  0  0
   10.2692   -4.8066    8.7624 H   0  0  0  0  0
   10.3607   -6.3679    8.2069 H   0  0  0  0  0
    7.2399   -7.2536    8.7966 H   0  0  0  0  0
    8.7552   -7.8041    9.2229 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  2 40  1  0  0  0
  3  4  1  0  0  0
  3 41  1  0  0  0
  4  5  1  0  0  0
  4 42  1  0  0  0
  4 43  1  0  0  0
  5  6  1  0  0  0
  5 14  1  0  0  0
  6  7  1  0  0  0
  6 44  1  0  0  0
  6 45  1  0  0  0
  7  8  1  0  0  0
  7 46  1  0  0  0
  7 47  1  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  8 17  1  0  0  0
  9 10  1  0  0  0
  9 23  1  0  0  0
  9 48  1  0  0  0
 10 11  2  0  0  0
 10 27  1  0  0  0
 11 12  1  0  0  0
 11 25  1  0  0  0
 12 13  1  0  0  0
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 12 50  1  0  0  0
 13 24  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 51  1  0  0  0
 15 16  1  0  0  0
 15 52  1  0  0  0
 15 53  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 23 18  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 54  1  0  0  0
 21 55  1  0  0  0
 22 56  1  0  0  0
 24 57  1  0  0  0
 25 26  2  0  0  0
 25 31  1  0  0  0
 26 27  1  0  0  0
 26 28  1  0  0  0
 27 58  1  0  0  0
 28 29  2  0  0  0
 28 59  1  0  0  0
 29 30  1  0  0  0
 29 60  1  0  0  0
 30 31  2  0  0  0
 30 32  1  0  0  0
 31 61  1  0  0  0
 32 33  1  0  0  0
 32 62  1  0  0  0
 32 63  1  0  0  0
 33 34  2  0  0  0
 34 36  1  0  0  0
 34 35  1  0  0  0
 35 64  1  0  0  0
 35 65  1  0  0  0
 36 66  1  0  0  0
 36 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2112374

>  <PubChem CID>
9940052

>  <Formula>
C28H31N5O3

>  <Molecular Weight>
485.588000

>  <IUPAC Name>


>  <XlogP>
1.7

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CC1CN2CCC34C5C6=C(CC3(C2CC7=C4C(=C(C=C7)O)O5)O)C8=C(N6)C=CC(=C8)CN=C(N)N

>  <Isomeric SMILES>
C1CC1CN2CC[C@]34[C@@H]5C6=C(C[C@]3([C@H]2CC7=C4C(=C(C=C7)O)O5)O)C8=C(N6)C=CC(=C8)CN=C(N)N

>  <InChI Std. ID>
InChI=1S/C28H31N5O3/c29-26(30)31-12-15-3-5-19-17(9-15)18-11-28(35)21-10-16-4-6-20(34)24-22(16)27(28,25(36-24)23(18)32-19)7-8-33(21)13-14-1-2-14/h3-6,9,14,21,25,32,34-35H,1-2,7-8,10-13H2,(H4,29,30,31)/t21-,25+,27+,28-/m1/s1

>  <InChI Key>
FKUYTFLABOWAOR-NZHOUOPXSA-N

