
 CHEMBL513228

 66 68  0  0  0  0  0  0  0  0999 V2000
    2.4218    0.7587   -1.2099 C   0  0  0  0  0
    1.7476    2.1249   -1.1822 C   0  0  0  0  0
    2.5549    3.1385   -0.4982 N   0  0  0  0  0
    1.9212    4.4590   -0.5588 C   0  0  0  0  0
    2.7146    5.2608    0.4571 C   0  0  0  0  0
    3.0878    4.2481    1.5415 C   0  0  0  0  0
    2.7305    2.8767    0.9406 C   0  0  0  0  0
    4.4977    4.3501    1.8846 N   0  0  0  0  0
    4.9703    4.1468    3.1589 C   0  0  0  0  0
    4.2293    3.9483    4.1237 O   0  0  0  0  0
    6.5042    4.2550    3.3228 C   0  0  0  0  0
    6.9783    5.7176    3.2760 C   0  0  0  0  0
    6.7634    6.4507    1.9744 C   0  0  0  0  0
    7.3829    6.0269    0.7901 C   0  0  0  0  0
    7.1583    6.7096   -0.4086 C   0  0  0  0  0
    6.3266    7.8249   -0.4183 C   0  0  0  0  0
    5.7185    8.2688    0.7477 C   0  0  0  0  0
    5.9358    7.5837    1.9423 C   0  0  0  0  0
    6.0802    8.5208   -1.5639 O   0  0  0  0  0
    6.8144    3.7145    4.6536 N   0  0  0  0  0
    7.3004    2.4360    4.8349 C   0  0  0  0  0
    7.5943    1.6915    3.9103 O   0  0  0  0  0
    7.4398    2.1954    6.1849 N   0  0  0  0  0
    7.8747    1.0313    6.8379 C   0  0  0  0  0
    8.1494   -0.1758    6.1940 C   0  0  0  0  0
    8.5926   -1.2846    6.9301 C   0  0  0  0  0
    8.7560   -1.1892    8.3172 C   0  0  0  0  0
    8.4582    0.0119    8.9660 C   0  0  0  0  0
    8.0255    1.1145    8.2287 C   0  0  0  0  0
    9.2637   -2.3086    9.1464 C   0  0  0  0  0
    9.0772   -2.3909   10.3499 O   0  0  0  0  0
   10.0490   -3.1202    8.3964 O   0  0  0  0  0
   10.8048   -4.0898    9.1369 C   0  0  0  0  0
   12.0681   -3.4479    9.6851 C   0  0  0  0  0
    1.8162    0.0567   -1.7927 H   0  0  0  0  0
    2.5341    0.3412   -0.2045 H   0  0  0  0  0
    3.4114    0.8154   -1.6751 H   0  0  0  0  0
    0.7548    2.0309   -0.7243 H   0  0  0  0  0
    1.5918    2.4386   -2.2220 H   0  0  0  0  0
    0.8653    4.4177   -0.2619 H   0  0  0  0  0
    1.9872    4.9020   -1.5577 H   0  0  0  0  0
    3.6049    5.6927   -0.0166 H   0  0  0  0  0
    2.1246    6.0881    0.8652 H   0  0  0  0  0
    2.4853    4.4206    2.4408 H   0  0  0  0  0
    3.5095    2.1280    1.1198 H   0  0  0  0  0
    1.7947    2.5218    1.3911 H   0  0  0  0  0
    5.1537    4.3896    1.1130 H   0  0  0  0  0
    6.9884    3.6468    2.5512 H   0  0  0  0  0
    8.0523    5.7573    3.5051 H   0  0  0  0  0
    6.4910    6.2751    4.0883 H   0  0  0  0  0
    8.0456    5.1636    0.7905 H   0  0  0  0  0
    7.6407    6.3619   -1.3167 H   0  0  0  0  0
    5.0777    9.1458    0.7285 H   0  0  0  0  0
    5.4497    7.9417    2.8476 H   0  0  0  0  0
    6.5794    8.1117   -2.2894 H   0  0  0  0  0
    6.1094    3.9639    5.3390 H   0  0  0  0  0
    7.3059    3.0088    6.7668 H   0  0  0  0  0
    8.0301   -0.2822    5.1192 H   0  0  0  0  0
    8.8068   -2.2144    6.4085 H   0  0  0  0  0
    8.5785    0.0990   10.0442 H   0  0  0  0  0
    7.8164    2.0404    8.7588 H   0  0  0  0  0
   11.0713   -4.8914    8.4407 H   0  0  0  0  0
   10.2027   -4.5394    9.9349 H   0  0  0  0  0
   12.6531   -3.0003    8.8748 H   0  0  0  0  0
   12.6871   -4.1843   10.2045 H   0  0  0  0  0
   11.8288   -2.6398   10.3842 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3  7  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  5 43  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  6 44  1  0  0  0
  7 45  1  0  0  0
  7 46  1  0  0  0
  8  9  1  0  0  0
  8 47  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 20  1  0  0  0
 11 12  1  0  0  0
 11 48  1  0  0  0
 12 13  1  0  0  0
 12 49  1  0  0  0
 12 50  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 51  1  0  0  0
 15 16  2  0  0  0
 15 52  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 53  1  0  0  0
 18 54  1  0  0  0
 19 55  1  0  0  0
 20 21  1  0  0  0
 20 56  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 57  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 58  1  0  0  0
 26 27  2  0  0  0
 26 59  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 60  1  0  0  0
 29 61  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 33  1  0  0  0
 33 34  1  0  0  0
 33 62  1  0  0  0
 33 63  1  0  0  0
 34 64  1  0  0  0
 34 65  1  0  0  0
 34 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL513228

>  <PubChem CID>
44590166

>  <Formula>
C25H32N4O5

>  <Molecular Weight>
468.554000

>  <IUPAC Name>
ethyl 4-[[(2S)-1-[(1-ethylpyrrolidin-3-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCN1CCC(C1)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)NC3=CC=C(C=C3)C(=O)OCC

>  <Isomeric SMILES>
CCN1CCC(C1)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)NC3=CC=C(C=C3)C(=O)OCC

>  <InChI Std. ID>
InChI=1S/C25H32N4O5/c1-3-29-14-13-20(16-29)26-23(31)22(15-17-5-11-21(30)12-6-17)28-25(33)27-19-9-7-18(8-10-19)24(32)34-4-2/h5-12,20,22,30H,3-4,13-16H2,1-2H3,(H,26,31)(H2,27,28,33)/t20?,22-/m0/s1

>  <InChI Key>
AMISGKITNKHXTK-IAXKEJLGSA-N

