
 CHEMBL3736432

 71 72  0  0  0  0  0  0  0  0999 V2000
   10.5025  -11.5036    3.6772 C   0  0  0  0  0
   10.4104  -10.0510    3.3146 C   0  0  0  0  0
   11.0316   -9.0754    4.0990 C   0  0  0  0  0
   10.9804   -7.7284    3.7223 C   0  0  0  0  0
   10.3294   -7.3326    2.5480 C   0  0  0  0  0
    9.7072   -8.3075    1.7685 C   0  0  0  0  0
    9.7491   -9.6554    2.1474 C   0  0  0  0  0
   10.3571   -5.9595    2.2266 N   0  0  0  0  0
    9.9207   -5.3538    1.0653 C   0  0  0  0  0
    9.3971   -5.8993    0.1020 O   0  0  0  0  0
   10.1232   -3.9852    1.1166 N   0  0  0  0  0
    9.9360   -3.1448   -0.0722 C   0  0  0  0  0
    9.3736   -1.7850    0.3799 C   0  0  0  0  0
    9.0282   -0.7705   -0.7297 C   0  0  0  0  0
    8.0355   -1.3194   -1.7531 C   0  0  0  0  0
    8.4621    0.5045   -0.0938 C   0  0  0  0  0
   11.2554   -3.0389   -0.8004 C   0  0  0  0  0
   12.0159   -1.9864   -1.0628 N   0  0  0  0  0
   13.0688   -2.5075   -1.8125 C   0  0  0  0  0
   12.9162   -3.8749   -1.9130 C   0  0  0  0  0
   11.7625   -4.2199   -1.2775 O   0  0  0  0  0
   13.6901   -4.9600   -2.5406 C   0  0  0  0  0
   14.1500   -1.7238   -2.4066 C   0  0  0  0  0
   15.0558   -2.2241   -3.0644 O   0  0  0  0  0
   14.0599   -0.3743   -2.1686 N   0  0  0  0  0
   15.0747    0.5797   -2.6275 C   0  0  0  0  0
   14.7705    1.0206   -4.0682 C   0  0  0  0  0
   15.9035    1.8206   -4.7217 C   0  0  0  0  0
   15.5947    2.1441   -6.1841 C   0  0  0  0  0
   16.6651    2.9647   -6.7420 N   0  0  0  0  0
   17.6605    2.4261   -7.3306 C   0  0  0  0  0
   17.9532    1.1280   -7.5572 N   0  0  0  0  0
   18.6467    3.2072   -7.8224 N   0  0  0  0  0
   15.1312    1.7720   -1.6641 C   0  0  0  0  0
   15.9374    2.6880   -1.6777 O   0  0  0  0  0
   14.1487    1.7697   -0.7311 O   0  0  0  0  0
   10.7422  -11.6332    4.7384 H   0  0  0  0  0
   11.2841  -11.9874    3.0834 H   0  0  0  0  0
    9.5492  -12.0091    3.4937 H   0  0  0  0  0
   11.5648   -9.3559    5.0038 H   0  0  0  0  0
   11.4783   -6.9982    4.3571 H   0  0  0  0  0
    9.1754   -8.0526    0.8564 H   0  0  0  0  0
    9.2629  -10.3952    1.5145 H   0  0  0  0  0
   10.8039   -5.3609    2.9012 H   0  0  0  0  0
   10.7614   -3.6331    1.8116 H   0  0  0  0  0
    9.2148   -3.6362   -0.7339 H   0  0  0  0  0
   10.0842   -1.3147    1.0752 H   0  0  0  0  0
    8.4652   -1.9734    0.9713 H   0  0  0  0  0
    9.9428   -0.4876   -1.2620 H   0  0  0  0  0
    7.1124   -1.6574   -1.2714 H   0  0  0  0  0
    8.4604   -2.1600   -2.3101 H   0  0  0  0  0
    7.7707   -0.5488   -2.4860 H   0  0  0  0  0
    7.5189    0.3043    0.4259 H   0  0  0  0  0
    8.2735    1.2684   -0.8551 H   0  0  0  0  0
    9.1666    0.9240    0.6318 H   0  0  0  0  0
   13.1906   -5.9262   -2.4194 H   0  0  0  0  0
   14.6827   -5.0337   -2.0848 H   0  0  0  0  0
   13.8138   -4.7753   -3.6119 H   0  0  0  0  0
   13.3155   -0.0427   -1.5589 H   0  0  0  0  0
   16.0472    0.0750   -2.5763 H   0  0  0  0  0
   13.8471    1.6146   -4.0874 H   0  0  0  0  0
   14.5784    0.1306   -4.6832 H   0  0  0  0  0
   16.8416    1.2555   -4.6577 H   0  0  0  0  0
   16.0634    2.7613   -4.1835 H   0  0  0  0  0
   14.6656    2.7233   -6.2412 H   0  0  0  0  0
   15.4135    1.2326   -6.7648 H   0  0  0  0  0
   17.1838    0.4866   -7.4241 H   0  0  0  0  0
   18.3940    0.9860   -8.4592 H   0  0  0  0  0
   18.5117    4.1626   -7.5068 H   0  0  0  0  0
   19.5658    2.8729   -7.5537 H   0  0  0  0  0
   14.3350    2.5793   -0.2080 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  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 40  1  0  0  0
  4  5  2  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 42  1  0  0  0
  7 43  1  0  0  0
  8  9  1  0  0  0
  8 44  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 45  1  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
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 13 14  1  0  0  0
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 14 16  1  0  0  0
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 14 49  1  0  0  0
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 15 52  1  0  0  0
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 16 54  1  0  0  0
 16 55  1  0  0  0
 17 21  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 23  1  0  0  0
 20 21  1  0  0  0
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 22 56  1  0  0  0
 22 57  1  0  0  0
 22 58  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 26  1  0  0  0
 25 59  1  0  0  0
 26 34  1  0  0  0
 26 27  1  0  0  0
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 27 28  1  0  0  0
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 27 62  1  0  0  0
 28 29  1  0  0  0
 28 63  1  0  0  0
 28 64  1  0  0  0
 29 30  1  0  0  0
 29 65  1  0  0  0
 29 66  1  0  0  0
 30 31  2  0  0  0
 31 33  1  0  0  0
 31 32  1  0  0  0
 32 67  1  0  0  0
 32 68  1  0  0  0
 33 69  1  0  0  0
 33 70  1  0  0  0
 34 36  1  0  0  0
 34 35  2  0  0  0
 36 71  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3736432

>  <PubChem CID>
117634966

>  <Formula>
C24H35N7O5

>  <Molecular Weight>
501.588000

>  <IUPAC Name>
(2S)-5-(diaminomethylideneamino)-2-[[5-methyl-2-[(1S)-3-methyl-1-[(4-methylphenyl)carbamoylamino]butyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid

>  <XlogP>
1.8

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=CC=C(C=C1)NC(=O)NC(CC(C)C)C2=NC(=C(O2)C)C(=O)NC(CCCN=C(N)N)C(=O)O

>  <Isomeric SMILES>
CC1=CC=C(C=C1)NC(=O)N[C@@H](CC(C)C)C2=NC(=C(O2)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O

>  <InChI Std. ID>
InChI=1S/C24H35N7O5/c1-13(2)12-18(30-24(35)28-16-9-7-14(3)8-10-16)21-31-19(15(4)36-21)20(32)29-17(22(33)34)6-5-11-27-23(25)26/h7-10,13,17-18H,5-6,11-12H2,1-4H3,(H,29,32)(H,33,34)(H4,25,26,27)(H2,28,30,35)/t17-,18-/m0/s1

>  <InChI Key>
NHUGXMGRMIMXFG-ROUUACIJSA-N

