
 CHEMBL3736195

 71 72  0  0  0  0  0  0  0  0999 V2000
    2.9158   -1.7829    1.4146 C   0  0  0  0  0
    2.4067   -0.7633    0.4033 C   0  0  0  0  0
    3.0373    0.6461    0.5060 C   0  0  0  0  0
    2.6659    1.2944    1.8503 C   0  0  0  0  0
    4.5720    0.6611    0.2735 C   0  0  0  0  0
    4.9406    0.1482   -1.0951 C   0  0  0  0  0
    4.8900    0.7594   -2.2717 N   0  0  0  0  0
    5.4193   -0.1814   -3.1498 C   0  0  0  0  0
    5.7327   -1.3248   -2.4515 C   0  0  0  0  0
    5.4277   -1.1306   -1.1432 O   0  0  0  0  0
    5.6101   -0.0030   -4.5846 C   0  0  0  0  0
    6.2382   -0.8046   -5.2691 O   0  0  0  0  0
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    5.2277    1.5370   -6.4925 C   0  0  0  0  0
    3.9439    2.1515   -7.0600 C   0  0  0  0  0
    4.0489    2.5068   -8.5499 C   0  0  0  0  0
    2.7348    3.0306   -9.1335 C   0  0  0  0  0
    2.3480    4.2309   -8.4032 N   0  0  0  0  0
    1.6938    5.1567   -8.9885 C   0  0  0  0  0
    1.2408    5.2451  -10.2570 N   0  0  0  0  0
    1.3621    6.2709   -8.3016 N   0  0  0  0  0
    6.3852    2.5347   -6.5267 C   0  0  0  0  0
    6.6876    3.3276   -5.6470 O   0  0  0  0  0
    7.0720    2.5138   -7.6867 O   0  0  0  0  0
    5.0934    2.0216    0.3724 N   0  0  0  0  0
    6.0186    2.3878    1.3214 C   0  0  0  0  0
    6.4643    1.6295    2.1731 O   0  0  0  0  0
    6.4902    3.8018    1.2508 C   0  0  0  0  0
    7.7843    4.1088    1.6547 C   0  0  0  0  0
    8.2486    5.4305    1.5808 C   0  0  0  0  0
    7.4442    6.4850    1.1080 C   0  0  0  0  0
    6.1247    6.1432    0.7596 C   0  0  0  0  0
    5.6495    4.8260    0.8219 C   0  0  0  0  0
    7.9191    7.8037    1.0451 N   0  0  0  0  0
    7.0482    8.8404    0.4908 C   0  0  0  0  0
    9.3460    7.9971    0.7763 C   0  0  0  0  0
    2.3878   -2.7329    1.2807 H   0  0  0  0  0
    2.7424   -1.4542    2.4433 H   0  0  0  0  0
    3.9837   -1.9802    1.2881 H   0  0  0  0  0
    1.3199   -0.6715    0.5271 H   0  0  0  0  0
    2.5576   -1.1634   -0.6060 H   0  0  0  0  0
    2.5651    1.2573   -0.2769 H   0  0  0  0  0
    3.1908    0.8215    2.6865 H   0  0  0  0  0
    1.5890    1.2183    2.0358 H   0  0  0  0  0
    2.9177    2.3599    1.8585 H   0  0  0  0  0
    5.0637    0.0415    1.0316 H   0  0  0  0  0
    6.1445   -2.2865   -2.7204 H   0  0  0  0  0
    4.7075    1.8167   -4.4251 H   0  0  0  0  0
    5.5182    0.6551   -7.0754 H   0  0  0  0  0
    3.6834    3.0473   -6.4824 H   0  0  0  0  0
    3.1188    1.4404   -6.9231 H   0  0  0  0  0
    4.3600    1.6220   -9.1180 H   0  0  0  0  0
    4.8177    3.2742   -8.6960 H   0  0  0  0  0
    1.9520    2.2700   -9.0383 H   0  0  0  0  0
    2.8952    3.2227  -10.2004 H   0  0  0  0  0
    1.2079    4.3639  -10.7527 H   0  0  0  0  0
    0.3512    5.7270  -10.3149 H   0  0  0  0  0
    1.8265    6.2626   -7.3981 H   0  0  0  0  0
    1.5897    7.1173   -8.8082 H   0  0  0  0  0
    7.7483    3.2153   -7.5810 H   0  0  0  0  0
    4.9386    2.6195   -0.4318 H   0  0  0  0  0
    8.4433    3.3274    2.0305 H   0  0  0  0  0
    9.2608    5.6141    1.9281 H   0  0  0  0  0
    5.4215    6.8976    0.4214 H   0  0  0  0  0
    4.6146    4.6302    0.5568 H   0  0  0  0  0
    6.1153    8.9197    1.0597 H   0  0  0  0  0
    6.8230    8.6457   -0.5639 H   0  0  0  0  0
    7.5237    9.8258    0.5520 H   0  0  0  0  0
    9.9758    7.5635    1.5587 H   0  0  0  0  0
    9.5965    9.0642    0.7549 H   0  0  0  0  0
    9.6215    7.5720   -0.1953 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  2 41  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  3 42  1  0  0  0
  4 43  1  0  0  0
  4 44  1  0  0  0
  4 45  1  0  0  0
  5 25  1  0  0  0
  5  6  1  0  0  0
  5 46  1  0  0  0
  6  7  2  0  0  0
  6 10  1  0  0  0
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  8  9  2  0  0  0
  8 11  1  0  0  0
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  9 47  1  0  0  0
 11 13  1  0  0  0
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 22 23  2  0  0  0
 24 60  1  0  0  0
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 26 28  1  0  0  0
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 30 31  2  0  0  0
 30 63  1  0  0  0
 31 32  1  0  0  0
 31 34  1  0  0  0
 32 33  2  0  0  0
 32 64  1  0  0  0
 33 65  1  0  0  0
 34 36  1  0  0  0
 34 35  1  0  0  0
 35 66  1  0  0  0
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 36 69  1  0  0  0
 36 70  1  0  0  0
 36 71  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3736195

>  <PubChem CID>
71565508

>  <Formula>
C24H35N7O5

>  <Molecular Weight>
501.588000

>  <IUPAC Name>
(2S)-5-(diaminomethylideneamino)-2-[[2-[(1S,2S)-1-[[4-(dimethylamino)benzoyl]amino]-2-methylbutyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid

>  <XlogP>
1.4

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCC(C)C(C1=NC(=CO1)C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C2=CC=C(C=C2)N(C)C

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C1=NC(=CO1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)C2=CC=C(C=C2)N(C)C

>  <InChI Std. ID>
InChI=1S/C24H35N7O5/c1-5-14(2)19(30-20(32)15-8-10-16(11-9-15)31(3)4)22-29-18(13-36-22)21(33)28-17(23(34)35)7-6-12-27-24(25)26/h8-11,13-14,17,19H,5-7,12H2,1-4H3,(H,28,33)(H,30,32)(H,34,35)(H4,25,26,27)/t14-,17-,19-/m0/s1

>  <InChI Key>
NVDLCGIHQBXLOP-FNHZYXHNSA-N

