
 CHEMBL2208312

 64 66  0  0  0  0  0  0  0  0999 V2000
   -1.4526   -0.3565    0.8086 C   0  0  0  0  0
   -0.4324   -0.4541    1.7533 C   0  0  0  0  0
    0.8954   -0.5863    1.3411 C   0  0  0  0  0
    1.2144   -0.6384   -0.0236 C   0  0  0  0  0
    0.1806   -0.5280   -0.9644 C   0  0  0  0  0
   -1.1454   -0.3875   -0.5499 C   0  0  0  0  0
    2.6494   -0.8032   -0.4791 C   0  0  0  0  0
    3.3029   -2.1381   -0.0723 C   0  0  0  0  0
    2.6166   -3.3219   -0.7744 C   0  0  0  0  0
    3.0241   -3.8005   -1.8322 O   0  0  0  0  0
    1.5111   -3.8334   -0.1620 N   0  0  0  0  0
    4.7145   -2.2040   -0.4557 N   0  0  0  0  0
    5.7001   -1.5250    0.2272 C   0  0  0  0  0
    5.4209   -0.7072    1.1017 O   0  0  0  0  0
    7.1251   -1.7244   -0.3505 C   0  0  0  0  0
    8.1583   -0.8900    0.4287 C   0  0  0  0  0
    9.5823   -0.9714   -0.1350 C   0  0  0  0  0
   10.5139    0.0540    0.5196 C   0  0  0  0  0
   10.7090   -0.2928    1.9200 N   0  0  0  0  0
   10.9237    0.6119    2.7938 C   0  0  0  0  0
   11.0193    1.9535    2.6736 N   0  0  0  0  0
   11.1108    0.2604    4.0849 N   0  0  0  0  0
    7.4455   -3.1415   -0.5440 N   0  0  0  0  0
    7.9668   -3.9600    0.4369 C   0  0  0  0  0
    8.2027   -3.6133    1.5856 O   0  0  0  0  0
    8.2801   -5.3558   -0.0013 C   0  0  0  0  0
    7.5246   -5.8669   -1.0123 N   0  0  0  0  0
    7.7492   -7.1498   -1.3543 C   0  0  0  0  0
    6.9463   -7.7542   -2.3142 C   0  0  0  0  0
    7.1240   -9.0899   -2.6909 C   0  0  0  0  0
    8.1359   -9.8470   -2.1111 C   0  0  0  0  0
    8.9607   -9.2695   -1.1496 C   0  0  0  0  0
    8.7665   -7.9336   -0.7600 C   0  0  0  0  0
    9.5585   -7.3474    0.2359 C   0  0  0  0  0
    9.3008   -6.0438    0.6370 C   0  0  0  0  0
   -2.4842   -0.2441    1.1305 H   0  0  0  0  0
   -0.6708   -0.4153    2.8136 H   0  0  0  0  0
    1.6807   -0.6387    2.0934 H   0  0  0  0  0
    0.3993   -0.5466   -2.0306 H   0  0  0  0  0
   -1.9383   -0.2963   -1.2882 H   0  0  0  0  0
    3.2199    0.0426   -0.0748 H   0  0  0  0  0
    2.7018   -0.6918   -1.5707 H   0  0  0  0  0
    3.2518   -2.2883    1.0126 H   0  0  0  0  0
    1.0510   -3.3626    0.6078 H   0  0  0  0  0
    1.0112   -4.5747   -0.6335 H   0  0  0  0  0
    4.9710   -2.8809   -1.1686 H   0  0  0  0  0
    7.0805   -1.3130   -1.3687 H   0  0  0  0  0
    8.1576   -1.1694    1.4885 H   0  0  0  0  0
    7.8344    0.1596    0.4046 H   0  0  0  0  0
    9.5573   -0.7797   -1.2142 H   0  0  0  0  0
    9.9897   -1.9787    0.0066 H   0  0  0  0  0
   10.0930    1.0536    0.3730 H   0  0  0  0  0
   11.4853    0.0240    0.0110 H   0  0  0  0  0
   10.6350    2.3248    1.8152 H   0  0  0  0  0
   10.6182    2.4245    3.4735 H   0  0  0  0  0
   11.1652   -0.7517    4.1530 H   0  0  0  0  0
   11.9346    0.6909    4.4847 H   0  0  0  0  0
    7.2146   -3.5972   -1.4215 H   0  0  0  0  0
    6.1473   -7.1752   -2.7716 H   0  0  0  0  0
    6.4674   -9.5352   -3.4345 H   0  0  0  0  0
    8.2777  -10.8846   -2.4015 H   0  0  0  0  0
    9.7451   -9.8710   -0.6947 H   0  0  0  0  0
   10.3574   -7.9064    0.7166 H   0  0  0  0  0
    9.8834   -5.5730    1.4230 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  3  4  2  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 39  1  0  0  0
  6 40  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  7 42  1  0  0  0
  8 12  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 44  1  0  0  0
 11 45  1  0  0  0
 12 13  1  0  0  0
 12 46  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 23  1  0  0  0
 15 16  1  0  0  0
 15 47  1  0  0  0
 16 17  1  0  0  0
 16 48  1  0  0  0
 16 49  1  0  0  0
 17 18  1  0  0  0
 17 50  1  0  0  0
 17 51  1  0  0  0
 18 19  1  0  0  0
 18 52  1  0  0  0
 18 53  1  0  0  0
 19 20  2  0  0  0
 20 22  1  0  0  0
 20 21  1  0  0  0
 21 54  1  0  0  0
 21 55  1  0  0  0
 22 56  1  0  0  0
 22 57  1  0  0  0
 23 24  1  0  0  0
 23 58  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 35  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 28 33  1  0  0  0
 28 29  2  0  0  0
 29 30  1  0  0  0
 29 59  1  0  0  0
 30 31  2  0  0  0
 30 60  1  0  0  0
 31 32  1  0  0  0
 31 61  1  0  0  0
 32 33  2  0  0  0
 32 62  1  0  0  0
 33 34  1  0  0  0
 34 35  2  0  0  0
 34 63  1  0  0  0
 35 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2208312

>  <PubChem CID>
71456103

>  <Formula>
C25H29N7O3

>  <Molecular Weight>
475.553000

>  <IUPAC Name>
N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]quinoline-2-carboxamide

>  <XlogP>
1.3

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=CC=C(C=C1)CC(C(=O)N)NC(=O)C(CCCN=C(N)N)NC(=O)C2=NC3=CC=CC=C3C=C2

>  <Isomeric SMILES>
C1=CC=C(C=C1)C[C@@H](C(=O)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C2=NC3=CC=CC=C3C=C2

>  <InChI Std. ID>
InChI=1S/C25H29N7O3/c26-22(33)21(15-16-7-2-1-3-8-16)32-23(34)19(11-6-14-29-25(27)28)31-24(35)20-13-12-17-9-4-5-10-18(17)30-20/h1-5,7-10,12-13,19,21H,6,11,14-15H2,(H2,26,33)(H,31,35)(H,32,34)(H4,27,28,29)/t19-,21-/m0/s1

>  <InChI Key>
HLJNSDSPIPNDAP-FPOVZHCZSA-N

