
 VIBEGRON

 61 65  0  0  0  0  0  0  0  0999 V2000
    4.2654   -3.3236    1.6144 C   0  0  0  0  0
    5.6549   -3.6294    2.1288 C   0  0  0  0  0
    6.5816   -3.1475    1.0129 C   0  0  0  0  0
    5.7542   -3.0698   -0.2125 N   0  0  0  0  0
    4.3961   -3.5477    0.1135 C   0  0  0  0  0
    3.3484   -2.7998   -0.7262 C   0  0  0  0  0
    1.9199   -3.1688   -0.3992 C   0  0  0  0  0
    1.2851   -4.2491   -1.0190 C   0  0  0  0  0
   -0.0404   -4.5703   -0.6977 C   0  0  0  0  0
   -0.7516   -3.8254    0.2506 C   0  0  0  0  0
   -0.1145   -2.7517    0.8706 C   0  0  0  0  0
    1.2062   -2.4250    0.5472 C   0  0  0  0  0
   -2.0834   -4.2095    0.5158 N   0  0  0  0  0
   -2.9765   -3.6099    1.3937 C   0  0  0  0  0
   -2.7152   -2.6787    2.1516 O   0  0  0  0  0
   -4.3559   -4.2992    1.4341 C   0  0  0  0  0
   -5.3629   -3.5352    2.2998 C   0  0  0  0  0
   -5.9964   -2.5335    1.3321 C   0  0  0  0  0
   -5.9404   -3.2887    0.0406 C   0  0  0  0  0
   -6.6594   -3.0561   -1.0052 N   0  0  0  0  0
   -6.4442   -3.8992   -2.0678 C   0  0  0  0  0
   -5.5581   -4.9029   -2.0953 C   0  0  0  0  0
   -4.7226   -5.1269   -0.9012 C   0  0  0  0  0
   -3.8336   -5.9722   -0.8835 O   0  0  0  0  0
   -4.9942   -4.2865    0.1359 N   0  0  0  0  0
    7.3389   -1.8217    1.3291 C   0  0  0  0  0
    6.4829   -0.5734    1.4734 C   0  0  0  0  0
    5.9275   -0.1875    2.7039 C   0  0  0  0  0
    5.1387    0.9614    2.8020 C   0  0  0  0  0
    4.8949    1.7408    1.6738 C   0  0  0  0  0
    5.4353    1.3712    0.4449 C   0  0  0  0  0
    6.2215    0.2218    0.3456 C   0  0  0  0  0
    8.1618   -2.0004    2.4897 O   0  0  0  0  0
    3.5180   -3.9801    2.0704 H   0  0  0  0  0
    3.9970   -2.2874    1.8453 H   0  0  0  0  0
    5.7605   -4.7159    2.2462 H   0  0  0  0  0
    5.8435   -3.1757    3.1049 H   0  0  0  0  0
    7.3474   -3.9229    0.8755 H   0  0  0  0  0
    6.1584   -3.6482   -0.9478 H   0  0  0  0  0
    4.3429   -4.6256   -0.0922 H   0  0  0  0  0
    3.5263   -2.9919   -1.7929 H   0  0  0  0  0
    3.4702   -1.7145   -0.6040 H   0  0  0  0  0
    1.8116   -4.8433   -1.7621 H   0  0  0  0  0
   -0.5094   -5.4109   -1.2064 H   0  0  0  0  0
   -0.6111   -2.1376    1.6138 H   0  0  0  0  0
    1.6742   -1.5784    1.0475 H   0  0  0  0  0
   -2.4266   -5.0134   -0.0116 H   0  0  0  0  0
   -4.2144   -5.3276    1.7860 H   0  0  0  0  0
   -4.9340   -3.0491    3.1803 H   0  0  0  0  0
   -6.1384   -4.2295    2.6505 H   0  0  0  0  0
   -5.3995   -1.6216    1.2387 H   0  0  0  0  0
   -7.0217   -2.2789    1.6064 H   0  0  0  0  0
   -7.0635   -3.7081   -2.9411 H   0  0  0  0  0
   -5.4142   -5.5468   -2.9501 H   0  0  0  0  0
    8.0469   -1.6423    0.5085 H   0  0  0  0  0
    6.0963   -0.7880    3.5956 H   0  0  0  0  0
    4.7100    1.2443    3.7599 H   0  0  0  0  0
    4.2789    2.6325    1.7504 H   0  0  0  0  0
    5.2405    1.9722   -0.4387 H   0  0  0  0  0
    6.6212   -0.0623   -0.6262 H   0  0  0  0  0
    8.4490   -1.1117    2.7621 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  6 42  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  9 10  2  0  0  0
  9 44  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 45  1  0  0  0
 12 46  1  0  0  0
 13 14  1  0  0  0
 13 47  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 25  1  0  0  0
 16 17  1  0  0  0
 16 48  1  0  0  0
 17 18  1  0  0  0
 17 49  1  0  0  0
 17 50  1  0  0  0
 18 19  1  0  0  0
 18 51  1  0  0  0
 18 52  1  0  0  0
 19 25  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 53  1  0  0  0
 22 23  1  0  0  0
 22 54  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 26 33  1  0  0  0
 26 27  1  0  0  0
 26 55  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 56  1  0  0  0
 29 30  2  0  0  0
 29 57  1  0  0  0
 30 31  1  0  0  0
 30 58  1  0  0  0
 31 32  2  0  0  0
 31 59  1  0  0  0
 32 60  1  0  0  0
 33 61  1  0  0  0
M  END

>  <Chemical Name>
VIBEGRON

>  <PubChem CID>
44472635

>  <Formula>
C26H28N4O3

>  <Molecular Weight>
444.535000

>  <IUPAC Name>
(6S)-N-[4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide

>  <XlogP>
1.8

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CC(NC1CC2=CC=C(C=C2)NC(=O)C3CCC4=NC=CC(=O)N34)C(C5=CC=CC=C5)O

>  <Isomeric SMILES>
C1C[C@@H](N[C@@H]1CC2=CC=C(C=C2)NC(=O)[C@@H]3CCC4=NC=CC(=O)N34)[C@@H](C5=CC=CC=C5)O

>  <InChI Std. ID>
InChI=1S/C26H28N4O3/c31-24-14-15-27-23-13-12-22(30(23)24)26(33)29-19-8-6-17(7-9-19)16-20-10-11-21(28-20)25(32)18-4-2-1-3-5-18/h1-9,14-15,20-22,25,28,32H,10-13,16H2,(H,29,33)/t20-,21+,22-,25+/m0/s1

>  <InChI Key>
DJXRIQMCROIRCZ-XOEOCAAJSA-N

