
 PD 168368

 75 79  0  0  0  0  0  0  0  0999 V2000
    2.3528   -1.0496   -0.1399 C   0  0  0  0  0
    3.7391   -0.4717    0.1892 C   0  0  0  0  0
    4.5160   -1.3775    1.1981 C   0  0  0  0  0
    3.8758   -1.5901    2.5421 C   0  0  0  0  0
    4.0207   -0.7816    3.6539 C   0  0  0  0  0
    3.3144   -1.3339    4.6871 N   0  0  0  0  0
    2.7338   -2.5136    4.2879 C   0  0  0  0  0
    1.9541   -3.4226    5.0144 C   0  0  0  0  0
    1.5041   -4.5662    4.3505 C   0  0  0  0  0
    1.8236   -4.7909    3.0141 C   0  0  0  0  0
    2.6052   -3.8712    2.3019 C   0  0  0  0  0
    3.0687   -2.7051    2.9469 C   0  0  0  0  0
    4.6363   -0.4456   -1.0964 C   0  0  0  0  0
    5.1089    0.5843   -1.5712 O   0  0  0  0  0
    4.8409   -1.6572   -1.7018 N   0  0  0  0  0
    5.5106   -1.8161   -2.9820 C   0  0  0  0  0
    6.0710   -3.2635   -3.1928 C   0  0  0  0  0
    6.7898   -3.2931   -4.5759 C   0  0  0  0  0
    8.0758   -2.4645   -4.6291 C   0  0  0  0  0
    9.0368   -2.8457   -3.5081 C   0  0  0  0  0
    8.3718   -2.7627   -2.1380 C   0  0  0  0  0
    7.1005   -3.6080   -2.0775 C   0  0  0  0  0
    4.9169   -4.2977   -3.1168 C   0  0  0  0  0
    5.0227   -5.5733   -3.6735 C   0  0  0  0  0
    3.9645   -6.4730   -3.5454 C   0  0  0  0  0
    2.8195   -6.1004   -2.8499 C   0  0  0  0  0
    2.7914   -4.8359   -2.3014 C   0  0  0  0  0
    3.8053   -3.9454   -2.4080 N   0  0  0  0  0
    3.5828    0.8910    0.7653 N   0  0  0  0  0
    3.0679    2.0469    0.2654 C   0  0  0  0  0
    2.7446    2.9106    1.0786 O   0  0  0  0  0
    2.9521    2.1421   -1.0870 N   0  0  0  0  0
    2.6739    3.2938   -1.8488 C   0  0  0  0  0
    2.6872    4.5904   -1.3231 C   0  0  0  0  0
    2.4568    5.6935   -2.1501 C   0  0  0  0  0
    2.1787    5.4848   -3.5029 C   0  0  0  0  0
    2.1581    4.1980   -4.0485 C   0  0  0  0  0
    2.4272    3.1080   -3.2183 C   0  0  0  0  0
    1.9004    6.6280   -4.3628 N   0  0  0  0  0
    1.0445    6.4809   -5.2463 O   0  0  0  0  0
    2.5397    7.6698   -4.1541 O   0  0  0  0  0
    1.8827   -0.5088   -0.9692 H   0  0  0  0  0
    1.6754   -0.9796    0.7171 H   0  0  0  0  0
    2.4041   -2.1029   -0.4339 H   0  0  0  0  0
    5.5131   -0.9441    1.3651 H   0  0  0  0  0
    4.7031   -2.3661    0.7594 H   0  0  0  0  0
    4.5751    0.1366    3.8021 H   0  0  0  0  0
    3.2482   -0.9493    5.6197 H   0  0  0  0  0
    1.7107   -3.2537    6.0583 H   0  0  0  0  0
    0.8999   -5.2933    4.8892 H   0  0  0  0  0
    1.4685   -5.6917    2.5196 H   0  0  0  0  0
    2.8560   -4.0676    1.2651 H   0  0  0  0  0
    4.2153   -2.4341   -1.4891 H   0  0  0  0  0
    6.2930   -1.0548   -3.0505 H   0  0  0  0  0
    4.7695   -1.5771   -3.7548 H   0  0  0  0  0
    6.1048   -2.9560   -5.3645 H   0  0  0  0  0
    7.0780   -4.3152   -4.8436 H   0  0  0  0  0
    8.5685   -2.6244   -5.5957 H   0  0  0  0  0
    7.8470   -1.3939   -4.5765 H   0  0  0  0  0
    9.3989   -3.8683   -3.6728 H   0  0  0  0  0
    9.9149   -2.1906   -3.5346 H   0  0  0  0  0
    9.0755   -3.1110   -1.3729 H   0  0  0  0  0
    8.1480   -1.7185   -1.8981 H   0  0  0  0  0
    7.3891   -4.6651   -2.1599 H   0  0  0  0  0
    6.6463   -3.5022   -1.0840 H   0  0  0  0  0
    5.9149   -5.9003   -4.1951 H   0  0  0  0  0
    4.0373   -7.4648   -3.9825 H   0  0  0  0  0
    1.9860   -6.7786   -2.7373 H   0  0  0  0  0
    1.9255   -4.4934   -1.7416 H   0  0  0  0  0
    3.5077    0.9202    1.7751 H   0  0  0  0  0
    3.2610    1.3499   -1.6199 H   0  0  0  0  0
    2.9203    4.7709   -0.2777 H   0  0  0  0  0
    2.4966    6.6942   -1.7286 H   0  0  0  0  0
    1.9451    4.0355   -5.1018 H   0  0  0  0  0
    2.4233    2.1077   -3.6464 H   0  0  0  0  0
  1  2  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  2 29  1  0  0  0
  2 13  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 45  1  0  0  0
  3 46  1  0  0  0
  4 12  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 47  1  0  0  0
  6  7  1  0  0  0
  6 48  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 49  1  0  0  0
  9 10  2  0  0  0
  9 50  1  0  0  0
 10 11  1  0  0  0
 10 51  1  0  0  0
 11 12  2  0  0  0
 11 52  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 53  1  0  0  0
 16 17  1  0  0  0
 16 54  1  0  0  0
 16 55  1  0  0  0
 17 22  1  0  0  0
 17 18  1  0  0  0
 17 23  1  0  0  0
 18 19  1  0  0  0
 18 56  1  0  0  0
 18 57  1  0  0  0
 19 20  1  0  0  0
 19 58  1  0  0  0
 19 59  1  0  0  0
 20 21  1  0  0  0
 20 60  1  0  0  0
 20 61  1  0  0  0
 21 22  1  0  0  0
 21 62  1  0  0  0
 21 63  1  0  0  0
 22 64  1  0  0  0
 22 65  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 66  1  0  0  0
 25 26  2  0  0  0
 25 67  1  0  0  0
 26 27  1  0  0  0
 26 68  1  0  0  0
 27 28  2  0  0  0
 27 69  1  0  0  0
 29 30  1  0  0  0
 29 70  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 33  1  0  0  0
 32 71  1  0  0  0
 33 34  2  0  0  0
 33 38  1  0  0  0
 34 35  1  0  0  0
 34 72  1  0  0  0
 35 36  2  0  0  0
 35 73  1  0  0  0
 36 37  1  0  0  0
 36 39  1  0  0  0
 37 38  2  0  0  0
 37 74  1  0  0  0
 38 75  1  0  0  0
 39 41  1  0  0  0
 39 40  2  0  0  0
M  CHG  2  39   1  41  -1
M  END

>  <Chemical Name>
PD 168368

>  <PubChem CID>
9937534

>  <Formula>
C31H34N6O4

>  <Molecular Weight>
554.651000

>  <IUPAC Name>
(2S)-3-(1H-indol-3-yl)-2-methyl-2-[(4-nitrophenyl)carbamoylamino]-N-[(1-pyridin-2-ylcyclohexyl)methyl]propanamide

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(CC1=CNC2=CC=CC=C21)(C(=O)NCC3(CCCCC3)C4=CC=CC=N4)NC(=O)NC5=CC=C(C=C5)[N+](=O)[O-]

>  <Isomeric SMILES>
C[C@](CC1=CNC2=CC=CC=C21)(C(=O)NCC3(CCCCC3)C4=CC=CC=N4)NC(=O)NC5=CC=C(C=C5)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C31H34N6O4/c1-30(19-22-20-33-26-10-4-3-9-25(22)26,36-29(39)35-23-12-14-24(15-13-23)37(40)41)28(38)34-21-31(16-6-2-7-17-31)27-11-5-8-18-32-27/h3-5,8-15,18,20,33H,2,6-7,16-17,19,21H2,1H3,(H,34,38)(H2,35,36,39)/t30-/m0/s1

>  <InChI Key>
AFDXUTWMFMAQJO-PMERELPUSA-N

