
 AC1LAJEP

 93 98  0  0  0  0  0  0  0  0999 V2000
    3.1119    0.3772   -1.6753 C   0  0  0  0  0
    2.2875    0.5452   -0.3536 C   0  0  0  0  0
    3.3167    0.1884    0.7742 C   0  0  0  0  0
    2.8954    0.2724    2.2528 C   0  0  0  0  0
    3.9639   -0.3052    3.0859 N   0  0  0  0  0
    5.0977    0.6032    3.3032 C   0  0  0  0  0
    4.8556    1.7258    4.3154 C   0  0  0  0  0
    4.1059    1.3214    5.5938 C   0  0  0  0  0
    3.0862    0.1932    5.3875 C   0  0  0  0  0
    3.4980   -0.8543    4.3609 C   0  0  0  0  0
    4.9584    1.1683    6.8041 N   0  0  0  0  0
    4.6486    2.0080    7.9564 C   0  0  0  0  0
    3.4958    1.4192    8.7147 C   0  0  0  0  0
    3.6275    0.6826    9.8264 C   0  0  0  0  0
    6.0032    0.2683    6.9680 C   0  0  0  0  0
    6.6273    0.1316    8.0167 O   0  0  0  0  0
    6.2889   -0.4259    5.8450 O   0  0  0  0  0
    7.4222   -1.3025    5.9051 C   0  0  0  0  0
    8.6539   -0.6070    5.3772 C   0  0  0  0  0
    9.4730    0.1376    6.2387 C   0  0  0  0  0
   10.6085    0.7892    5.7539 C   0  0  0  0  0
   10.9359    0.7078    4.4020 C   0  0  0  0  0
   10.1251   -0.0207    3.5335 C   0  0  0  0  0
    8.9874   -0.6713    4.0169 C   0  0  0  0  0
    1.8915    2.0699   -0.2964 C   0  0  0  0  0
    0.9069    2.4721    0.6991 N   0  0  0  0  0
   -0.4388    2.5776    0.4472 C   0  0  0  0  0
   -0.9906    2.3376   -0.6178 O   0  0  0  0  0
   -1.1384    3.1103    1.7022 C   0  0  0  0  0
    0.0248    3.5206    2.4515 N   0  0  0  0  0
    1.1970    3.2157    1.8032 C   0  0  0  0  0
    2.2871    3.6193    2.1716 O   0  0  0  0  0
   -2.0870    4.2679    1.4026 C   0  0  0  0  0
   -3.4353    3.8111    0.9375 C   0  0  0  0  0
   -3.8284    3.6474   -0.3763 C   0  0  0  0  0
   -5.1148    3.1858   -0.3902 N   0  0  0  0  0
   -5.5875    3.0614    0.8943 C   0  0  0  0  0
   -6.8387    2.6343    1.3538 C   0  0  0  0  0
   -7.0464    2.6074    2.7352 C   0  0  0  0  0
   -6.0402    2.9903    3.6185 C   0  0  0  0  0
   -4.7925    3.4110    3.1419 C   0  0  0  0  0
   -4.5573    3.4502    1.7519 C   0  0  0  0  0
    1.0955   -0.4257   -0.4991 C   0  0  0  0  0
    0.9633   -1.6031    0.2575 C   0  0  0  0  0
   -0.1294   -2.4618    0.0828 C   0  0  0  0  0
   -1.1028   -2.1913   -0.8708 C   0  0  0  0  0
   -0.9729   -1.0608   -1.6663 C   0  0  0  0  0
    0.1160   -0.2011   -1.4877 C   0  0  0  0  0
   -0.2676   -3.8740    1.0589 Cl  0  0  0  0  0
    2.5365    0.6604   -2.5641 H   0  0  0  0  0
    3.4342   -0.6623   -1.8143 H   0  0  0  0  0
    4.0107    1.0053   -1.6650 H   0  0  0  0  0
    4.1855    0.8456    0.6365 H   0  0  0  0  0
    3.6954   -0.8274    0.5853 H   0  0  0  0  0
    1.9637   -0.2790    2.4039 H   0  0  0  0  0
    2.6951    1.2945    2.5588 H   0  0  0  0  0
    5.4249    1.0540    2.3597 H   0  0  0  0  0
    5.9567    0.0004    3.6032 H   0  0  0  0  0
    5.8065    2.2131    4.5622 H   0  0  0  0  0
    4.2539    2.4937    3.8112 H   0  0  0  0  0
    3.4920    2.2030    5.8299 H   0  0  0  0  0
    2.8506   -0.3000    6.3378 H   0  0  0  0  0
    2.1459    0.6460    5.0431 H   0  0  0  0  0
    4.2846   -1.4909    4.7809 H   0  0  0  0  0
    2.6575   -1.5382    4.1855 H   0  0  0  0  0
    4.4078    3.0216    7.6172 H   0  0  0  0  0
    5.5245    2.1096    8.6082 H   0  0  0  0  0
    2.4996    1.6346    8.3389 H   0  0  0  0  0
    4.6080    0.4408   10.2297 H   0  0  0  0  0
    2.7600    0.2881   10.3450 H   0  0  0  0  0
    7.1913   -2.1688    5.2742 H   0  0  0  0  0
    7.5931   -1.7061    6.9106 H   0  0  0  0  0
    9.2271    0.2145    7.2965 H   0  0  0  0  0
   11.2358    1.3612    6.4326 H   0  0  0  0  0
   11.8206    1.2148    4.0258 H   0  0  0  0  0
   10.3785   -0.0813    2.4784 H   0  0  0  0  0
    8.3617   -1.2305    3.3246 H   0  0  0  0  0
    1.4971    2.3814   -1.2725 H   0  0  0  0  0
    2.7999    2.6654   -0.1391 H   0  0  0  0  0
   -1.6162    2.2847    2.2395 H   0  0  0  0  0
    0.0245    4.0773    3.2969 H   0  0  0  0  0
   -1.6491    4.9387    0.6514 H   0  0  0  0  0
   -2.2194    4.8770    2.3065 H   0  0  0  0  0
   -3.2873    3.7940   -1.3026 H   0  0  0  0  0
   -5.6436    2.9613   -1.2215 H   0  0  0  0  0
   -7.6236    2.3346    0.6671 H   0  0  0  0  0
   -8.0089    2.2828    3.1240 H   0  0  0  0  0
   -6.2249    2.9631    4.6896 H   0  0  0  0  0
   -4.0192    3.7074    3.8433 H   0  0  0  0  0
    1.7122   -1.8944    0.9875 H   0  0  0  0  0
   -1.9509   -2.8557   -1.0054 H   0  0  0  0  0
   -1.7180   -0.8360   -2.4254 H   0  0  0  0  0
    0.1747    0.6686   -2.1408 H   0  0  0  0  0
  1  2  1  0  0  0
  1 50  1  0  0  0
  1 51  1  0  0  0
  1 52  1  0  0  0
  2 43  1  0  0  0
  2 25  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 53  1  0  0  0
  3 54  1  0  0  0
  4  5  1  0  0  0
  4 55  1  0  0  0
  4 56  1  0  0  0
  5 10  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 57  1  0  0  0
  6 58  1  0  0  0
  7  8  1  0  0  0
  7 59  1  0  0  0
  7 60  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  8 61  1  0  0  0
  9 10  1  0  0  0
  9 62  1  0  0  0
  9 63  1  0  0  0
 10 64  1  0  0  0
 10 65  1  0  0  0
 11 15  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 66  1  0  0  0
 12 67  1  0  0  0
 13 14  2  0  0  0
 13 68  1  0  0  0
 14 69  1  0  0  0
 14 70  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 71  1  0  0  0
 18 72  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 73  1  0  0  0
 21 22  2  0  0  0
 21 74  1  0  0  0
 22 23  1  0  0  0
 22 75  1  0  0  0
 23 24  2  0  0  0
 23 76  1  0  0  0
 24 77  1  0  0  0
 25 26  1  0  0  0
 25 78  1  0  0  0
 25 79  1  0  0  0
 26 31  1  0  0  0
 26 27  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 30  1  0  0  0
 29 33  1  0  0  0
 29 80  1  0  0  0
 30 31  1  0  0  0
 30 81  1  0  0  0
 31 32  2  0  0  0
 33 34  1  0  0  0
 33 82  1  0  0  0
 33 83  1  0  0  0
 34 42  1  0  0  0
 34 35  2  0  0  0
 35 36  1  0  0  0
 35 84  1  0  0  0
 36 37  1  0  0  0
 36 85  1  0  0  0
 37 42  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 38 86  1  0  0  0
 39 40  2  0  0  0
 39 87  1  0  0  0
 40 41  1  0  0  0
 40 88  1  0  0  0
 41 42  2  0  0  0
 41 89  1  0  0  0
 43 44  2  0  0  0
 43 48  1  0  0  0
 44 45  1  0  0  0
 44 90  1  0  0  0
 45 46  2  0  0  0
 45 49  1  0  0  0
 46 47  1  0  0  0
 46 91  1  0  0  0
 47 48  2  0  0  0
 47 92  1  0  0  0
 48 93  1  0  0  0
M  END

>  <Chemical Name>
AC1LAJEP

>  <PubChem CID>
489344

>  <Formula>
C39H44ClN5O4

>  <Molecular Weight>
682.262000

>  <IUPAC Name>
benzyl N-[1-[3-(3-chlorophenyl)-4-[(4R)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]-3-methylbutyl]piperidin-4-yl]-N-prop-2-enylcarbamate

>  <XlogP>
7.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(CCN1CCC(CC1)N(CC=C)C(=O)OCC2=CC=CC=C2)(CN3C(=O)C(NC3=O)CC4=CNC5=CC=CC=C54)C6=CC(=CC=C6)Cl

>  <Isomeric SMILES>
CC(CCN1CCC(CC1)N(CC=C)C(=O)OCC2=CC=CC=C2)(CN3C(=O)[C@H](NC3=O)CC4=CNC5=CC=CC=C54)C6=CC(=CC=C6)Cl

>  <InChI Std. ID>
InChI=1S/C39H44ClN5O4/c1-3-19-44(38(48)49-26-28-10-5-4-6-11-28)32-16-20-43(21-17-32)22-18-39(2,30-12-9-13-31(40)24-30)27-45-36(46)35(42-37(45)47)23-29-25-41-34-15-8-7-14-33(29)34/h3-15,24-25,32,35,41H,1,16-23,26-27H2,2H3,(H,42,47)/t35-,39?/m1/s1

>  <InChI Key>
DAVRJXPJVSQXKU-QQKHLPPFSA-N

