
 CHEMBL3215908

 76 81  0  0  0  0  0  0  0  0999 V2000
    4.2635    2.2209   -3.0650 C   0  0  0  0  0
    5.4907    3.0132   -2.6262 C   0  0  0  0  0
    4.8642    1.9908   -1.6880 C   0  0  0  0  0
    5.4986    0.5915   -1.6068 C   0  0  0  0  0
    6.1194    0.3431   -0.2865 N   0  0  0  0  0
    6.6231   -1.0415   -0.2221 C   0  0  0  0  0
    7.0750   -1.3548    1.1942 C   0  0  0  0  0
    8.0737   -0.2914    1.7368 C   0  0  0  0  0
    8.5401   -0.6968    3.1675 C   0  0  0  0  0
    8.2605    0.5401    4.1021 C   0  0  0  0  0
    9.0587    1.7613    3.5755 C   0  0  0  0  0
    8.5434    2.1936    2.1794 C   0  0  0  0  0
    7.5124    1.1403    1.6471 C   0  0  0  0  0
    7.1636    1.3351    0.1132 C   0  0  0  0  0
    8.4699    1.2160   -0.7954 C   0  0  0  0  0
    9.5559    0.3067   -0.2193 C   0  0  0  0  0
    9.3347   -0.2947    1.0101 C   0  0  0  0  0
   10.3180   -0.8068    1.7675 C   0  0  0  0  0
   11.6175   -0.9290    1.2606 C   0  0  0  0  0
   11.8708   -0.4460   -0.0453 C   0  0  0  0  0
   10.8451    0.2070   -0.7737 C   0  0  0  0  0
   12.6145   -1.4596    1.9961 O   0  0  0  0  0
    9.8878   -1.0606    3.0163 O   0  0  0  0  0
    6.3446    1.1837    2.5561 N   0  0  0  0  0
    6.7319    0.9487    3.9881 C   0  0  0  0  0
    5.7703   -0.0806    4.6186 C   0  0  0  0  0
    4.3264    0.3441    4.4950 C   0  0  0  0  0
    3.9622    1.3833    5.0274 O   0  0  0  0  0
    3.4384   -0.4361    3.8124 N   0  0  0  0  0
    2.0202   -0.1243    3.7156 C   0  0  0  0  0
    1.5266    0.0273    2.2917 C   0  0  0  0  0
    2.3845   -0.0275    1.1724 C   0  0  0  0  0
    1.8615    0.1136   -0.1191 C   0  0  0  0  0
    0.4919    0.3081   -0.3082 C   0  0  0  0  0
   -0.3627    0.3656    0.7928 C   0  0  0  0  0
    0.1503    0.2284    2.0852 C   0  0  0  0  0
    8.6529    0.2878    5.4295 O   0  0  0  0  0
    4.9517    4.6597    1.1579 Cl  0  0  0  0  0
    0.7939    4.2635   -4.2804 Cl  0  0  0  0  0
    3.4733    2.9901   -3.1918 H   0  0  0  0  0
    4.6118    1.6383   -3.9449 H   0  0  0  0  0
    5.3689    3.9855   -2.1046 H   0  0  0  0  0
    6.5034    2.6449   -2.8976 H   0  0  0  0  0
    4.0755    2.2755   -0.9590 H   0  0  0  0  0
    4.6791   -0.1438   -1.7535 H   0  0  0  0  0
    6.2185    0.4118   -2.4333 H   0  0  0  0  0
    7.4591   -1.1954   -0.9355 H   0  0  0  0  0
    5.8283   -1.7696   -0.4995 H   0  0  0  0  0
    6.1742   -1.3752    1.8434 H   0  0  0  0  0
    6.1742   -1.3752    1.8434 H   0  0  0  0  0
    7.9880   -1.5850    3.5416 H   0  0  0  0  0
   10.1341    1.4830    3.5225 H   0  0  0  0  0
    8.9898    2.6295    4.2673 H   0  0  0  0  0
    8.0193    3.1723    2.2463 H   0  0  0  0  0
    9.4240    2.3613    1.5264 H   0  0  0  0  0
    6.7400    2.3523   -0.0154 H   0  0  0  0  0
    8.9411    2.2223   -0.7925 H   0  0  0  0  0
    8.2445    0.9938   -1.8550 H   0  0  0  0  0
   12.8673   -0.5101   -0.4627 H   0  0  0  0  0
   11.0673    0.6665   -1.7283 H   0  0  0  0  0
   12.4637   -1.7872    2.8941 H   0  0  0  0  0
    5.8287    2.0895    2.4649 H   0  0  0  0  0
    6.6017    1.8976    4.5598 H   0  0  0  0  0
    6.0023   -0.2008    5.6979 H   0  0  0  0  0
    5.9008   -1.0693    4.1429 H   0  0  0  0  0
    3.7708   -1.3086    3.3738 H   0  0  0  0  0
    1.7629    0.8045    4.2685 H   0  0  0  0  0
    1.4626   -0.9618    4.1871 H   0  0  0  0  0
    3.4500   -0.1752    1.2888 H   0  0  0  0  0
    2.5151    0.0714   -0.9771 H   0  0  0  0  0
    0.0928    0.4144   -1.3090 H   0  0  0  0  0
   -1.4246    0.5153    0.6456 H   0  0  0  0  0
   -0.5257    0.2727    2.9304 H   0  0  0  0  0
    8.3047   -0.6038    5.6891 H   0  0  0  0  0
    6.2275    4.7935    0.6615 H   0  0  0  0  0
    1.7231    3.7522   -5.1566 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  1  0  0  0
  2 42  1  0  0  0
  2 43  1  0  0  0
  3  4  1  0  0  0
  3 44  1  0  0  0
  4  5  1  0  0  0
  4 45  1  0  0  0
  4 46  1  0  0  0
  5  6  1  0  0  0
  5 14  1  0  0  0
  6  7  1  0  0  0
  6 47  1  0  0  0
  6 48  1  0  0  0
  7  8  1  0  0  0
  7 49  1  0  0  0
  7 50  1  0  0  0
  8 13  1  0  0  0
  8 17  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 23  1  0  0  0
  9 51  1  0  0  0
 10 25  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 11 12  1  0  0  0
 11 52  1  0  0  0
 11 53  1  0  0  0
 12 13  1  0  0  0
 12 54  1  0  0  0
 12 55  1  0  0  0
 13 24  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 56  1  0  0  0
 15 16  1  0  0  0
 15 57  1  0  0  0
 15 58  1  0  0  0
 16 21  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 59  1  0  0  0
 21 60  1  0  0  0
 22 61  1  0  0  0
 24 25  1  0  0  0
 24 62  1  0  0  0
 25 26  1  0  0  0
 25 63  1  0  0  0
 26 27  1  0  0  0
 26 64  1  0  0  0
 26 65  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 30  1  0  0  0
 29 66  1  0  0  0
 30 31  1  0  0  0
 30 67  1  0  0  0
 30 68  1  0  0  0
 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 69  1  0  0  0
 33 34  2  0  0  0
 33 70  1  0  0  0
 34 35  1  0  0  0
 34 71  1  0  0  0
 35 36  2  0  0  0
 35 72  1  0  0  0
 36 73  1  0  0  0
 37 74  1  0  0  0
 38 75  1  0  0  0
 39 76  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3215908

>  <PubChem CID>
90664476

>  <Formula>
C30H37Cl2N3O4

>  <Molecular Weight>
574.543000

>  <IUPAC Name>


>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CC1CN2CCC34C5C6(CCC3(C2CC7=C4C(=C(C=C7)O)O5)NC6CC(=O)NCC8=CC=CC=C8)O.Cl.Cl

>  <Isomeric SMILES>
C1CC1CN2CC[C@@]34[C@@H]5[C@]6(CC[C@]3([C@H]2CC7=C4C(=C(C=C7)O)O5)N[C@H]6CC(=O)NCC8=CC=CC=C8)O.Cl.Cl

>  <InChI Std. ID>
InChI=1S/C30H35N3O4.2ClH/c34-21-9-8-20-14-23-30-11-10-29(36,22(32-30)15-24(35)31-16-18-4-2-1-3-5-18)27-28(30,25(20)26(21)37-27)12-13-33(23)17-19-6-7-19;;/h1-5,8-9,19,22-23,27,32,34,36H,6-7,10-17H2,(H,31,35);2*1H/t22-,23+,27+,28+,29+,30+;;/m0../s1

>  <InChI Key>
CUTWWQXZKYKZEW-QOHWINSXSA-N

