
 CHEMBL574175

 64 70  0  0  0  0  0  0  0  0999 V2000
    3.0812   -1.7880   -4.3008 C   0  0  0  0  0
    4.2989   -0.9244   -4.1386 C   0  0  0  0  0
    2.9597   -0.4390   -3.6357 C   0  0  0  0  0
    2.6974   -0.3505   -2.1614 C   0  0  0  0  0
    2.6992    1.0278   -1.6521 N   0  0  0  0  0
    3.8471    1.8158   -2.0851 C   0  0  0  0  0
    4.1281    3.1082   -1.3074 C   0  0  0  0  0
    3.6443    3.1049    0.1747 C   0  0  0  0  0
    4.4300    4.0476    1.0916 C   0  0  0  0  0
    5.8442    3.4621    1.1148 C   0  0  0  0  0
    6.8536    4.1334    0.9131 O   0  0  0  0  0
    5.9224    1.9762    1.5061 C   0  0  0  0  0
    4.8812    1.0680    0.7974 C   0  0  0  0  0
    3.4528    1.6929    0.7576 C   0  0  0  0  0
    2.3580    1.0705   -0.2100 C   0  0  0  0  0
    0.9784    1.8728   -0.1176 C   0  0  0  0  0
    1.1227    3.3728    0.0087 C   0  0  0  0  0
    2.3883    3.8826    0.2020 C   0  0  0  0  0
    2.6874    5.2056    0.4704 C   0  0  0  0  0
    1.6749    6.1281    0.4876 C   0  0  0  0  0
    0.3660    5.6784    0.2678 C   0  0  0  0  0
    0.0868    4.3042    0.0429 C   0  0  0  0  0
    1.9088    7.4420    0.7395 O   0  0  0  0  0
    4.0393    5.3864    0.7215 O   0  0  0  0  0
    2.9936    1.7543    2.1767 N   0  0  0  0  0
    2.6029    0.4944    2.8040 C   0  0  0  0  0
    2.2878    0.7644    4.2126 C   0  0  0  0  0
    2.0377    1.0269    5.3560 C   0  0  0  0  0
    1.7496    1.3891    6.7101 C   0  0  0  0  0
    2.6777    1.1212    7.7197 C   0  0  0  0  0
    2.4074    1.5023    9.0369 C   0  0  0  0  0
    1.2096    2.1494    9.3384 C   0  0  0  0  0
    0.2782    2.4155    8.3357 C   0  0  0  0  0
    0.5490    2.0342    7.0189 C   0  0  0  0  0
    0.8809    2.6275   10.9580 Cl  0  0  0  0  0
    2.6723   -1.8988   -5.2993 H   0  0  0  0  0
    2.9989   -2.6787   -3.6888 H   0  0  0  0  0
    4.7120   -0.4502   -5.0213 H   0  0  0  0  0
    5.0463   -1.2414   -3.4193 H   0  0  0  0  0
    2.4296    0.3213   -4.1995 H   0  0  0  0  0
    3.4242   -0.9592   -1.6079 H   0  0  0  0  0
    1.7064   -0.7879   -1.9848 H   0  0  0  0  0
    3.7039    2.1025   -3.1351 H   0  0  0  0  0
    4.7571    1.2057   -2.0885 H   0  0  0  0  0
    5.2104    3.2796   -1.3577 H   0  0  0  0  0
    3.6860    3.9448   -1.8674 H   0  0  0  0  0
    4.1281    3.9733    2.1498 H   0  0  0  0  0
    5.7958    1.9187    2.5929 H   0  0  0  0  0
    6.9290    1.6117    1.2719 H   0  0  0  0  0
    5.2651    0.8605   -0.2006 H   0  0  0  0  0
    4.8765    0.0848    1.2802 H   0  0  0  0  0
    2.1453    0.0489    0.1301 H   0  0  0  0  0
    0.3439    1.6363   -0.9811 H   0  0  0  0  0
    0.4408    1.5183    0.7711 H   0  0  0  0  0
   -0.4523    6.3945    0.2890 H   0  0  0  0  0
   -0.9446    3.9881   -0.0950 H   0  0  0  0  0
    2.8745    7.5277    0.8540 H   0  0  0  0  0
    2.2037    2.3987    2.2681 H   0  0  0  0  0
    3.4040   -0.2481    2.7620 H   0  0  0  0  0
    1.7199    0.0668    2.3198 H   0  0  0  0  0
    3.6163    0.6236    7.4873 H   0  0  0  0  0
    3.1346    1.2971    9.8180 H   0  0  0  0  0
   -0.6542    2.9222    8.5696 H   0  0  0  0  0
   -0.1766    2.2506    6.2383 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3  4  1  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  4 42  1  0  0  0
  5 15  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 43  1  0  0  0
  6 44  1  0  0  0
  7  8  1  0  0  0
  7 45  1  0  0  0
  7 46  1  0  0  0
  8 14  1  0  0  0
  8  9  1  0  0  0
  8 18  1  0  0  0
  9 24  1  0  0  0
  9 10  1  0  0  0
  9 47  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
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 14 25  1  0  0  0
 15 16  1  0  0  0
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 19 20  2  0  0  0
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 20 23  1  0  0  0
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 21 55  1  0  0  0
 22 56  1  0  0  0
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 25 26  1  0  0  0
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 26 27  1  0  0  0
 26 59  1  0  0  0
 26 60  1  0  0  0
 27 28  3  0  0  0
 28 29  1  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 61  1  0  0  0
 31 32  2  0  0  0
 31 62  1  0  0  0
 32 33  1  0  0  0
 32 35  1  0  0  0
 33 34  2  0  0  0
 33 63  1  0  0  0
 34 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL574175

>  <PubChem CID>
44541248

>  <Formula>
C29H29ClN2O3

>  <Molecular Weight>
489.012000

>  <IUPAC Name>
(4R,4aS,7aR,12bR)-4a-[3-(4-chlorophenyl)prop-2-ynylamino]-3-(cyclopropylmethyl)-9-hydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one

>  <XlogP>
4.700

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CC1CN2CCC34C5C(=O)CCC3(C2CC6=C4C(=C(C=C6)O)O5)NCC#CC7=CC=C(C=C7)Cl

>  <Isomeric SMILES>
C1CC1CN2CC[C@]34[C@@H]5C(=O)CC[C@]3([C@H]2CC6=C4C(=C(C=C6)O)O5)NCC#CC7=CC=C(C=C7)Cl

>  <InChI Std. ID>
InChI=1S/C29H29ClN2O3/c30-21-8-5-18(6-9-21)2-1-14-31-29-12-11-23(34)27-28(29)13-15-32(17-19-3-4-19)24(29)16-20-7-10-22(33)26(35-27)25(20)28/h5-10,19,24,27,31,33H,3-4,11-17H2/t24-,27+,28+,29-/m1/s1

>  <InChI Key>
AJQMWPWKTSOHEA-ZLPBPMGLSA-N

