
 US9227973, 5 isomer B

 62 68  0  0  0  0  0  0  0  0999 V2000
   -0.7683    0.6010   -0.0999 C   0  0  0  0  0
    0.5831    0.6982    0.6313 C   0  0  0  0  0
    1.4346    1.8151    0.0014 C   0  0  0  0  0
    0.6702    3.0858   -0.2669 C   0  0  0  0  0
   -0.7278    3.1276   -0.3010 C   0  0  0  0  0
   -1.5652    1.9073    0.0514 C   0  0  0  0  0
   -2.0811    2.0550    1.4095 N   0  0  0  0  0
   -3.2008    1.3909    1.8517 C   0  0  0  0  0
   -3.8552    0.6327    1.1480 O   0  0  0  0  0
   -3.5638    1.5866    3.2785 C   0  0  0  0  0
   -3.1084    2.6605    4.0520 C   0  0  0  0  0
   -3.4354    2.6740    5.3969 C   0  0  0  0  0
   -4.2062    1.6498    5.9253 C   0  0  0  0  0
   -4.3670    1.7822    7.4130 C   0  0  0  0  0
   -3.8569    3.2148    7.6638 C   0  0  0  0  0
   -3.0087    3.6475    6.4462 C   0  0  0  0  0
   -4.9580    4.1893    7.9982 C   0  0  0  0  0
   -4.7463    4.7084    9.2665 C   0  0  0  0  0
   -3.6006    4.1645    9.8101 N   0  0  0  0  0
   -3.0019    3.2684    8.9449 C   0  0  0  0  0
   -1.9733    2.6494    9.1638 O   0  0  0  0  0
   -5.5226    5.5987    9.8842 N   0  0  0  0  0
   -6.6017    5.9920    9.1672 C   0  0  0  0  0
   -6.9084    5.5296    7.8852 C   0  0  0  0  0
   -6.0640    4.6010    7.2790 C   0  0  0  0  0
   -4.7020    0.6267    5.2128 N   0  0  0  0  0
   -4.3680    0.6221    3.8935 C   0  0  0  0  0
   -1.4154    4.2723   -0.5596 N   0  0  0  0  0
   -0.7063    5.3870   -0.8314 C   0  0  0  0  0
    0.6740    5.4335   -0.8366 C   0  0  0  0  0
    1.3694    4.2647   -0.5504 C   0  0  0  0  0
    1.3768   -0.5986    0.6843 C   0  0  0  0  0
    2.2167   -0.8388    1.7855 C   0  0  0  0  0
    2.9810   -2.0048    1.8644 C   0  0  0  0  0
    2.9205   -2.9476    0.8425 C   0  0  0  0  0
    2.0995   -2.7219   -0.2594 C   0  0  0  0  0
    1.3366   -1.5539   -0.3412 C   0  0  0  0  0
   -1.3476   -0.2484    0.2829 H   0  0  0  0  0
   -0.6027    0.4171   -1.1697 H   0  0  0  0  0
    0.3634    0.9767    1.6724 H   0  0  0  0  0
    1.8585    1.4736   -0.9524 H   0  0  0  0  0
    2.2793    2.0382    0.6669 H   0  0  0  0  0
   -2.4248    1.8648   -0.6296 H   0  0  0  0  0
   -1.5391    2.6343    2.0317 H   0  0  0  0  0
   -2.5131    3.4644    3.6358 H   0  0  0  0  0
   -3.7490    1.0234    7.9053 H   0  0  0  0  0
   -5.4126    1.6353    7.7027 H   0  0  0  0  0
   -1.9333    3.5365    6.6247 H   0  0  0  0  0
   -3.2129    4.6758    6.1288 H   0  0  0  0  0
   -3.2598    4.4005   10.7273 H   0  0  0  0  0
   -7.2442    6.7151    9.6630 H   0  0  0  0  0
   -7.7958    5.8895    7.3732 H   0  0  0  0  0
   -6.2778    4.2185    6.2859 H   0  0  0  0  0
   -4.7586   -0.2232    3.3304 H   0  0  0  0  0
   -1.2991    6.2702   -1.0521 H   0  0  0  0  0
    1.1962    6.3562   -1.0622 H   0  0  0  0  0
    2.4570    4.2746   -0.5530 H   0  0  0  0  0
    2.2819   -0.1161    2.5962 H   0  0  0  0  0
    3.6226   -2.1771    2.7247 H   0  0  0  0  0
    3.5120   -3.8572    0.9037 H   0  0  0  0  0
    2.0516   -3.4567   -1.0591 H   0  0  0  0  0
    0.7147   -1.4097   -1.2205 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 40  1  0  0  0
  3  4  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  4 31  1  0  0  0
  4  5  2  0  0  0
  5 28  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 43  1  0  0  0
  7  8  1  0  0  0
  7 44  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 27  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 45  1  0  0  0
 12 13  2  0  0  0
 12 16  1  0  0  0
 13 26  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 46  1  0  0  0
 14 47  1  0  0  0
 15 20  1  0  0  0
 15 17  1  0  0  0
 15 16  1  0  0  0
 16 48  1  0  0  0
 16 49  1  0  0  0
 17 18  2  0  0  0
 17 25  1  0  0  0
 18 19  1  0  0  0
 18 22  1  0  0  0
 19 20  1  0  0  0
 19 50  1  0  0  0
 20 21  2  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 23 51  1  0  0  0
 24 25  2  0  0  0
 24 52  1  0  0  0
 25 53  1  0  0  0
 26 27  2  0  0  0
 27 54  1  0  0  0
 28 29  2  0  0  0
 29 30  1  0  0  0
 29 55  1  0  0  0
 30 31  2  0  0  0
 30 56  1  0  0  0
 31 57  1  0  0  0
 32 33  2  0  0  0
 32 37  1  0  0  0
 33 34  1  0  0  0
 33 58  1  0  0  0
 34 35  2  0  0  0
 34 59  1  0  0  0
 35 36  1  0  0  0
 35 60  1  0  0  0
 36 37  2  0  0  0
 36 61  1  0  0  0
 37 62  1  0  0  0
M  END

>  <Chemical Name>
US9227973, 5 isomer B

>  <PubChem CID>
122238743

>  <Formula>
C30H25N5O2

>  <Molecular Weight>
487.563000

>  <IUPAC Name>
(3R)-2-oxo-N-(6-phenyl-5,6,7,8-tetrahydroquinolin-8-yl)spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1C(CC2=C(C1NC(=O)C3=CC4=C(CC5(C4)C6=C(NC5=O)N=CC=C6)N=C3)N=CC=C2)C7=CC=CC=C7

>  <Isomeric SMILES>
C1C(CC2=C(C1NC(=O)C3=CC4=C(C[C@]5(C4)C6=C(NC5=O)N=CC=C6)N=C3)N=CC=C2)C7=CC=CC=C7

>  <InChI Std. ID>
InChI=1S/C30H25N5O2/c36-28(34-24-14-20(18-6-2-1-3-7-18)12-19-8-4-10-31-26(19)24)22-13-21-15-30(16-25(21)33-17-22)23-9-5-11-32-27(23)35-29(30)37/h1-11,13,17,20,24H,12,14-16H2,(H,34,36)(H,32,35,37)/t20?,24?,30-/m1/s1

>  <InChI Key>
AWNPJVVXALCZPP-WPHICUJTSA-N

