
 CHEMBL3899312

 77 83  0  0  0  0  0  0  0  0999 V2000
    6.3042    0.2873   -6.0962 C   0  0  0  0  0
    5.8311    1.5581   -5.4478 C   0  0  0  0  0
    5.3555    2.4926   -6.0862 O   0  0  0  0  0
    5.9353    1.5832   -4.0860 N   0  0  0  0  0
    5.6347    2.7740   -3.2897 C   0  0  0  0  0
    4.1385    2.9025   -2.9847 C   0  0  0  0  0
    3.3963    3.3328   -4.1267 O   0  0  0  0  0
    6.4446    2.6686   -1.9917 C   0  0  0  0  0
    6.8965    1.5937   -1.5987 O   0  0  0  0  0
    6.6190    3.8574   -1.3194 N   0  0  0  0  0
    7.4782    3.9618   -0.1497 C   0  0  0  0  0
    8.9686    4.1001   -0.5287 C   0  0  0  0  0
    9.2673    5.3257   -1.4786 C   0  0  0  0  0
   10.1376    6.3994   -0.7476 C   0  0  0  0  0
    9.3428    6.6476    0.5790 C   0  0  0  0  0
    9.5023    5.4116    1.5222 C   0  0  0  0  0
    9.9667    4.1612    0.7287 C   0  0  0  0  0
   11.3522    4.3607    0.0287 C   0  0  0  0  0
   11.4805    5.8378   -0.3119 C   0  0  0  0  0
   12.1965    6.8434    0.6387 C   0  0  0  0  0
   12.3430    8.2306   -0.0341 C   0  0  0  0  0
   11.2355    8.6825   -0.8924 N   0  0  0  0  0
   10.5288    7.6205   -1.6422 C   0  0  0  0  0
   11.4799    7.1967   -2.8747 C   0  0  0  0  0
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   12.4844    5.5542   -1.3458 C   0  0  0  0  0
   13.2781    4.4945   -0.8923 C   0  0  0  0  0
   14.3364    4.0984   -1.6620 C   0  0  0  0  0
   14.5241    4.7622   -2.8934 C   0  0  0  0  0
   13.6385    5.7900   -3.3445 C   0  0  0  0  0
   15.1374    3.0771   -1.2657 O   0  0  0  0  0
   12.7101    3.9337    0.2782 O   0  0  0  0  0
   10.4391    9.7590   -0.3127 C   0  0  0  0  0
    9.6038   10.4616   -1.3436 C   0  0  0  0  0
    8.1157   10.2206   -1.4401 C   0  0  0  0  0
    8.6280   11.5270   -0.9060 C   0  0  0  0  0
    9.8412    2.9453    1.4508 O   0  0  0  0  0
   10.6410    2.8557    2.6217 C   0  0  0  0  0
    6.7678   -0.3875   -5.3710 H   0  0  0  0  0
    7.0451    0.5305   -6.8624 H   0  0  0  0  0
    5.4500   -0.2195   -6.5525 H   0  0  0  0  0
    6.3320    0.7954   -3.5792 H   0  0  0  0  0
    5.9808    3.6474   -3.8563 H   0  0  0  0  0
    3.9601    3.6438   -2.1989 H   0  0  0  0  0
    3.7193    1.9509   -2.6404 H   0  0  0  0  0
    3.8266    2.9603   -4.9257 H   0  0  0  0  0
    6.2785    4.7139   -1.7382 H   0  0  0  0  0
    7.3297    3.0708    0.4698 H   0  0  0  0  0
    7.1113    4.8250    0.4097 H   0  0  0  0  0
    9.1957    3.1849   -1.0971 H   0  0  0  0  0
    9.7819    4.9544   -2.3731 H   0  0  0  0  0
    8.3393    5.7868   -1.8352 H   0  0  0  0  0
    9.6649    7.5256    1.1370 H   0  0  0  0  0
    8.2838    6.8265    0.3560 H   0  0  0  0  0
   10.2238    5.6296    2.3173 H   0  0  0  0  0
    8.5644    5.2229    2.0575 H   0  0  0  0  0
   11.1641    3.7244   -0.8609 H   0  0  0  0  0
   11.6721    6.9715    1.5875 H   0  0  0  0  0
   13.1980    6.4997    0.9317 H   0  0  0  0  0
   12.5736    8.9693    0.7442 H   0  0  0  0  0
   13.2456    8.2151   -0.6585 H   0  0  0  0  0
    9.6213    8.0237   -2.1030 H   0  0  0  0  0
   11.9226    8.0972   -3.3187 H   0  0  0  0  0
   10.8426    6.7418   -3.6438 H   0  0  0  0  0
   15.3438    4.4735   -3.5474 H   0  0  0  0  0
   13.8012    6.2410   -4.3207 H   0  0  0  0  0
   15.8229    2.9386   -1.9377 H   0  0  0  0  0
   11.1153   10.5207    0.0961 H   0  0  0  0  0
    9.8196    9.4246    0.5218 H   0  0  0  0  0
   10.1588   10.6632   -2.2538 H   0  0  0  0  0
    7.6512    9.5360   -0.7398 H   0  0  0  0  0
    7.6670   10.2173   -2.4270 H   0  0  0  0  0
    8.5272   12.4070   -1.5316 H   0  0  0  0  0
    8.5122   11.7239    0.1538 H   0  0  0  0  0
   10.2809    3.5493    3.3867 H   0  0  0  0  0
   11.6957    3.0437    2.4115 H   0  0  0  0  0
   10.5475    1.8409    3.0185 H   0  0  0  0  0
  1  2  1  0  0  0
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  2  3  2  0  0  0
  4  5  1  0  0  0
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 38 77  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3899312

>  <PubChem CID>
134134270

>  <Formula>
C29H39N3O6

>  <Molecular Weight>
525.646000

>  <IUPAC Name>


>  <XlogP>
1.700

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(=O)NC(CO)C(=O)NCC1CC23CCC1(C4C25CCN(C3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC

>  <Isomeric SMILES>
CC(=O)N[C@H](CO)C(=O)NC[C@@H]1C[C@]23CC[C@]1([C@@H]4[C@]25CCN([C@H]3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC

>  <InChI Std. ID>
InChI=1S/C29H39N3O6/c1-16(34)31-20(15-33)25(36)30-13-19-12-27-7-8-29(19,37-2)26-28(27)9-10-32(14-17-3-4-17)22(27)11-18-5-6-21(35)24(38-26)23(18)28/h5-6,17,19-20,22,26,33,35H,3-4,7-15H2,1-2H3,(H,30,36)(H,31,34)/t19-,20+,22-,26-,27-,28+,29-/m0/s1

>  <InChI Key>
ABXSDMRQPSIMCL-WCVNPTRVSA-N

