
 CHEMBL3593635

 77 82  0  0  0  0  0  0  0  0999 V2000
    2.6251    1.5364    4.3577 C   0  0  0  0  0
    3.2971    0.4792    3.5206 C   0  0  0  0  0
    3.9386   -0.4238    4.0617 O   0  0  0  0  0
    3.1396    0.5531    2.1457 N   0  0  0  0  0
    3.8254   -0.4498    1.3326 C   0  0  0  0  0
    3.7865   -0.1375   -0.1713 C   0  0  0  0  0
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    1.5696    1.0148    0.2915 C   0  0  0  0  0
    2.4254    1.6155    1.4190 C   0  0  0  0  0
    3.3985    2.7141    0.9207 C   0  0  0  0  0
    4.4961    2.3094   -0.0497 C   0  0  0  0  0
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    5.9407    5.6448   -1.2435 C   0  0  0  0  0
    7.2581    5.2465   -1.5153 C   0  0  0  0  0
    7.6811    4.0001   -1.2093 N   0  0  0  0  0
    6.7838    3.1104   -0.7188 C   0  0  0  0  0
    8.1812    6.1257   -2.1276 N   0  0  0  0  0
    9.4809    5.5075   -2.3889 C   0  0  0  0  0
   10.3493    6.4806   -3.1501 C   0  0  0  0  0
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   11.1556    7.3750   -5.2123 C   0  0  0  0  0
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    5.4196    7.0292   -1.4534 C   0  0  0  0  0
    4.2091    7.2309   -1.4816 O   0  0  0  0  0
    6.3464    8.0371   -1.5801 N   0  0  0  0  0
    5.9834    9.4120   -1.8183 C   0  0  0  0  0
    6.1709    9.7852   -3.2660 C   0  0  0  0  0
    7.4095   10.2430   -3.7337 C   0  0  0  0  0
    7.5693   10.6113   -5.0745 C   0  0  0  0  0
    6.4938   10.5338   -5.9724 C   0  0  0  0  0
    5.2707   10.0337   -5.5154 C   0  0  0  0  0
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    6.7235   10.9248   -7.2665 O   0  0  0  0  0
    5.5866   11.3397   -8.0149 C   0  0  0  0  0
    9.1210   11.1917   -5.5745 Cl  0  0  0  0  0
    1.5400    1.4129    4.3099 H   0  0  0  0  0
    2.9147    2.5362    4.0264 H   0  0  0  0  0
    2.9400    1.4262    5.4000 H   0  0  0  0  0
    4.8611   -0.5431    1.6825 H   0  0  0  0  0
    3.3315   -1.4105    1.5256 H   0  0  0  0  0
    4.1990   -1.0010   -0.7096 H   0  0  0  0  0
    1.8292   -0.8852   -0.6797 H   0  0  0  0  0
    2.3262    0.4747   -1.6640 H   0  0  0  0  0
    1.0912    1.8111   -0.2910 H   0  0  0  0  0
    0.7518    0.4380    0.7440 H   0  0  0  0  0
    1.7284    2.1058    2.1073 H   0  0  0  0  0
    2.7814    3.4947    0.4597 H   0  0  0  0  0
    3.8798    3.1650    1.7991 H   0  0  0  0  0
    5.4204    0.8311   -1.2582 H   0  0  0  0  0
    4.0019    4.9882   -0.5816 H   0  0  0  0  0
    7.2138    2.1352   -0.5020 H   0  0  0  0  0
    7.7694    6.4411   -3.0082 H   0  0  0  0  0
    9.3793    4.5926   -2.9884 H   0  0  0  0  0
    9.9813    5.2368   -1.4502 H   0  0  0  0  0
    9.6686    5.8404   -5.1190 H   0  0  0  0  0
   12.2915   10.0746   -5.5589 H   0  0  0  0  0
   13.8038    9.1419   -5.3189 H   0  0  0  0  0
   12.2855    8.9316   -7.6453 H   0  0  0  0  0
   13.2523    7.5861   -7.0154 H   0  0  0  0  0
   12.6736    8.9487   -2.6136 H   0  0  0  0  0
   11.2099    7.3747   -1.3701 H   0  0  0  0  0
    7.3350    7.7940   -1.5506 H   0  0  0  0  0
    6.6233   10.0356   -1.1840 H   0  0  0  0  0
    4.9489    9.5974   -1.5082 H   0  0  0  0  0
    8.2534   10.3231   -3.0520 H   0  0  0  0  0
    4.4227    9.9104   -6.1817 H   0  0  0  0  0
    4.1518    9.2697   -3.8399 H   0  0  0  0  0
    5.9475   11.8280   -8.9258 H   0  0  0  0  0
    4.9845   12.0693   -7.4617 H   0  0  0  0  0
    4.9823   10.4788   -8.3167 H   0  0  0  0  0
  1  2  1  0  0  0
  1 43  1  0  0  0
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  2  3  2  0  0  0
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  6 12  1  0  0  0
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  9 10  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3593635

>  <PubChem CID>
122182046

>  <Formula>
C33H35ClN4O4

>  <Molecular Weight>
587.117000

>  <IUPAC Name>
5-[(1R,5S)-7-acetyl-7-azabicyclo[3.2.2]non-3-en-3-yl]-N-[(3-chloro-4-methoxyphenyl)methyl]-2-(2,3-dihydro-1-benzofuran-6-ylmethylamino)pyridine-3-carboxamide

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(=O)N1CC2CCC1CC(=C2)C3=CC(=C(N=C3)NCC4=CC5=C(CCO5)C=C4)C(=O)NCC6=CC(=C(C=C6)OC)Cl

>  <Isomeric SMILES>
CC(=O)N1C[C@H]2CC[C@@H]1CC(=C2)C3=CC(=C(N=C3)NCC4=CC5=C(CCO5)C=C4)C(=O)NCC6=CC(=C(C=C6)OC)Cl

>  <InChI Std. ID>
InChI=1S/C33H35ClN4O4/c1-20(39)38-19-23-4-7-27(38)14-25(11-23)26-15-28(33(40)37-17-21-5-8-30(41-2)29(34)12-21)32(36-18-26)35-16-22-3-6-24-9-10-42-31(24)13-22/h3,5-6,8,11-13,15,18,23,27H,4,7,9-10,14,16-17,19H2,1-2H3,(H,35,36)(H,37,40)/t23-,27+/m0/s1

>  <InChI Key>
CDFLQKRRMHGIEK-WNCULLNHSA-N

