
 paxilline

 65 70  0  0  0  0  0  0  0  0999 V2000
    1.4666   -0.9517    0.1547 C   0  0  0  0  0
    2.8710   -0.2605    0.0459 C   0  0  0  0  0
    3.7882   -1.2391   -0.7397 C   0  0  0  0  0
    3.2859   -1.5364   -2.1556 C   0  0  0  0  0
    2.9634   -0.2842   -2.9818 C   0  0  0  0  0
    2.1392    0.7416   -2.2157 C   0  0  0  0  0
    1.0856    1.3717   -2.7600 C   0  0  0  0  0
    0.7598    1.1581   -4.1864 C   0  0  0  0  0
   -0.1623    1.7986   -4.6838 O   0  0  0  0  0
    1.6343    0.1895   -4.9740 C   0  0  0  0  0
    2.3169   -0.7676   -4.1611 O   0  0  0  0  0
    2.5848    0.8744   -5.9974 C   0  0  0  0  0
    1.7998    1.4817   -7.1670 C   0  0  0  0  0
    3.5119    1.9466   -5.4174 C   0  0  0  0  0
    3.4364   -0.1409   -6.5689 O   0  0  0  0  0
    2.6993    1.0609   -0.8298 C   0  0  0  0  0
    1.9603    2.1692   -0.0049 C   0  0  0  0  0
    2.6112    2.5179    1.3607 C   0  0  0  0  0
    3.8039    1.6274    1.6144 C   0  0  0  0  0
    3.4377    0.0731    1.5123 C   0  0  0  0  0
    4.7949   -0.4044    1.9663 C   0  0  0  0  0
    5.4764    0.5142    2.7381 C   0  0  0  0  0
    4.7107    1.7886    2.8743 C   0  0  0  0  0
    6.7303   -0.0221    3.0644 C   0  0  0  0  0
    7.8648    0.4477    3.7491 C   0  0  0  0  0
    8.9910   -0.3764    3.8506 C   0  0  0  0  0
    8.9944   -1.6506    3.2864 C   0  0  0  0  0
    7.8756   -2.1448    2.6074 C   0  0  0  0  0
    6.7543   -1.3115    2.5053 C   0  0  0  0  0
    5.5332   -1.5365    1.8818 N   0  0  0  0  0
    2.4554   -0.3170    2.6623 C   0  0  0  0  0
    3.9919    1.5827   -1.1892 O   0  0  0  0  0
    1.0112   -1.1628   -0.8172 H   0  0  0  0  0
    0.7361   -0.3298    0.6795 H   0  0  0  0  0
    1.5393   -1.9158    0.6702 H   0  0  0  0  0
    3.8581   -2.1957   -0.2091 H   0  0  0  0  0
    4.8043   -0.8333   -0.8136 H   0  0  0  0  0
    2.4092   -2.1959   -2.1156 H   0  0  0  0  0
    4.0421   -2.1296   -2.6868 H   0  0  0  0  0
    3.9178    0.1605   -3.2730 H   0  0  0  0  0
    0.4888    2.1200   -2.2541 H   0  0  0  0  0
    0.9324   -0.4332   -5.5445 H   0  0  0  0  0
    1.1429    0.7349   -7.6268 H   0  0  0  0  0
    2.4800    1.8158   -7.9595 H   0  0  0  0  0
    1.1939    2.3376   -6.8566 H   0  0  0  0  0
    4.2693    1.5242   -4.7548 H   0  0  0  0  0
    2.9609    2.7263   -4.8843 H   0  0  0  0  0
    4.0824    2.4314   -6.2192 H   0  0  0  0  0
    3.5763   -0.8114   -5.8716 H   0  0  0  0  0
    1.9264    3.1001   -0.5871 H   0  0  0  0  0
    0.9164    1.8828    0.1703 H   0  0  0  0  0
    2.9273    3.5679    1.3554 H   0  0  0  0  0
    1.8682    2.4295    2.1606 H   0  0  0  0  0
    4.5311    1.8730    0.8298 H   0  0  0  0  0
    4.1332    1.8229    3.8021 H   0  0  0  0  0
    5.3499    2.6729    2.8012 H   0  0  0  0  0
    7.8726    1.4430    4.1825 H   0  0  0  0  0
    9.8739   -0.0137    4.3704 H   0  0  0  0  0
    9.8831   -2.2711    3.3712 H   0  0  0  0  0
    7.8873   -3.1353    2.1648 H   0  0  0  0  0
    5.2842   -2.3951    1.4120 H   0  0  0  0  0
    2.8408   -0.0596    3.6558 H   0  0  0  0  0
    2.2930   -1.4006    2.6868 H   0  0  0  0  0
    1.4883    0.1848    2.5773 H   0  0  0  0  0
    3.8799    2.5012   -1.4893 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2 16  1  0  0  0
  2  3  1  0  0  0
  2 20  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  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
  5 11  1  0  0  0
  5 40  1  0  0  0
  6  7  2  0  0  0
  6 16  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 10 42  1  0  0  0
 12 15  1  0  0  0
 12 14  1  0  0  0
 12 13  1  0  0  0
 13 43  1  0  0  0
 13 44  1  0  0  0
 13 45  1  0  0  0
 14 46  1  0  0  0
 14 47  1  0  0  0
 14 48  1  0  0  0
 15 49  1  0  0  0
 16 32  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 50  1  0  0  0
 17 51  1  0  0  0
 18 19  1  0  0  0
 18 52  1  0  0  0
 18 53  1  0  0  0
 19 20  1  0  0  0
 19 23  1  0  0  0
 19 54  1  0  0  0
 20 21  1  0  0  0
 20 31  1  0  0  0
 21 30  1  0  0  0
 21 22  2  0  0  0
 22 24  1  0  0  0
 22 23  1  0  0  0
 23 55  1  0  0  0
 23 56  1  0  0  0
 24 29  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 25 57  1  0  0  0
 26 27  2  0  0  0
 26 58  1  0  0  0
 27 28  1  0  0  0
 27 59  1  0  0  0
 28 29  2  0  0  0
 28 60  1  0  0  0
 29 30  1  0  0  0
 30 61  1  0  0  0
 31 62  1  0  0  0
 31 63  1  0  0  0
 31 64  1  0  0  0
 32 65  1  0  0  0
M  END

>  <Chemical Name>
paxilline

>  <PubChem CID>
105008

>  <Formula>
C27H33NO4

>  <Molecular Weight>
435.564000

>  <IUPAC Name>


>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC12CCC3C(=CC(=O)C(O3)C(C)(C)O)C1(CCC4C2(C5=C(C4)C6=CC=CC=C6N5)C)O

>  <Isomeric SMILES>
C[C@]12CC[C@H]3C(=CC(=O)[C@H](O3)C(C)(C)O)[C@@]1(CC[C@@H]4[C@@]2(C5=C(C4)C6=CC=CC=C6N5)C)O

>  <InChI Std. ID>
InChI=1S/C27H33NO4/c1-24(2,30)23-20(29)14-18-21(32-23)10-11-25(3)26(4)15(9-12-27(18,25)31)13-17-16-7-5-6-8-19(16)28-22(17)26/h5-8,14-15,21,23,28,30-31H,9-13H2,1-4H3/t15-,21-,23-,25+,26+,27+/m0/s1

>  <InChI Key>
ACNHBCIZLNNLRS-UBGQALKQSA-N

