
 CHEMBL3715864

 75 78  0  0  0  0  0  0  0  0999 V2000
    8.4042    3.1640    6.1202 C   0  0  0  0  0
    9.0737    2.9513    4.7732 C   0  0  0  0  0
    8.0693    2.5396    3.6958 C   0  0  0  0  0
    8.7811    2.2802    2.3708 C   0  0  0  0  0
    7.8552    1.9108    1.3121 N   0  0  0  0  0
    7.0597    2.6971    0.5159 C   0  0  0  0  0
    6.1187    2.1786   -0.0844 O   0  0  0  0  0
    7.2936    4.1533    0.3714 C   0  0  0  0  0
    8.5809    4.6814    0.2232 C   0  0  0  0  0
    8.7297    6.0716    0.1242 C   0  0  0  0  0
    7.6068    6.8883    0.0468 C   0  0  0  0  0
    6.3061    6.3768    0.1234 C   0  0  0  0  0
    6.1740    4.9942    0.3060 C   0  0  0  0  0
    8.1292    8.1512   -0.1492 N   0  0  0  0  0
    9.4978    8.0772    0.0821 C   0  0  0  0  0
    9.8795    6.8133    0.1015 N   0  0  0  0  0
   10.4041    9.2166    0.2585 C   0  0  0  0  0
   11.6727    9.2038   -0.3328 C   0  0  0  0  0
   12.5476   10.2740   -0.1366 C   0  0  0  0  0
   12.1417   11.3968    0.5905 C   0  0  0  0  0
   10.9005   11.4000    1.2186 C   0  0  0  0  0
   10.0505   10.3028    1.0760 C   0  0  0  0  0
   13.7981   10.1843   -0.7062 O   0  0  0  0  0
   14.8819   10.4861    0.0932 C   0  0  0  0  0
   15.9649   11.1043   -0.5330 C   0  0  0  0  0
   17.0968   11.4485    0.2084 C   0  0  0  0  0
   17.1502   11.1666    1.5737 C   0  0  0  0  0
   16.0818   10.5216    2.1954 C   0  0  0  0  0
   14.9542   10.1662    1.4537 C   0  0  0  0  0
    7.4304    9.3195   -0.6969 C   0  0  0  0  0
    6.6614    9.0055   -1.9958 C   0  0  0  0  0
    6.4287   10.2652   -2.8367 C   0  0  0  0  0
    5.7245    9.9408   -4.1525 C   0  0  0  0  0
    5.5411   11.1685   -4.9183 N   0  0  0  0  0
    6.4412   11.5628   -5.7337 C   0  0  0  0  0
    7.6430   11.0295   -6.0435 N   0  0  0  0  0
    6.2566   12.7043   -6.4306 N   0  0  0  0  0
    6.5270    9.9779    0.3402 C   0  0  0  0  0
    5.6090    9.4132    0.9259 O   0  0  0  0  0
    6.7742   11.2998    0.5937 N   0  0  0  0  0
    9.1446    3.4736    6.8647 H   0  0  0  0  0
    7.9338    2.2411    6.4736 H   0  0  0  0  0
    7.6370    3.9421    6.0597 H   0  0  0  0  0
    9.8478    2.1816    4.8757 H   0  0  0  0  0
    9.5780    3.8777    4.4732 H   0  0  0  0  0
    7.3155    3.3263    3.5706 H   0  0  0  0  0
    7.5341    1.6344    4.0081 H   0  0  0  0  0
    9.4775    1.4412    2.4777 H   0  0  0  0  0
    9.3674    3.1537    2.0915 H   0  0  0  0  0
    7.5293    0.9511    1.3174 H   0  0  0  0  0
    9.4617    4.0530    0.1921 H   0  0  0  0  0
    5.4272    7.0121    0.0778 H   0  0  0  0  0
    5.1748    4.5671    0.3887 H   0  0  0  0  0
   11.9924    8.3459   -0.9210 H   0  0  0  0  0
   12.8071   12.2483    0.7069 H   0  0  0  0  0
   10.6073   12.2424    1.8392 H   0  0  0  0  0
    9.1171   10.2917    1.6328 H   0  0  0  0  0
   15.9249   11.3242   -1.5961 H   0  0  0  0  0
   17.9371   11.9363   -0.2785 H   0  0  0  0  0
   18.0289   11.4408    2.1521 H   0  0  0  0  0
   16.1267   10.2909    3.2567 H   0  0  0  0  0
   14.1388    9.6455    1.9487 H   0  0  0  0  0
    8.2167   10.0329   -0.9695 H   0  0  0  0  0
    5.6930    8.5426   -1.7732 H   0  0  0  0  0
    7.2312    8.2857   -2.5979 H   0  0  0  0  0
    7.3906   10.7496   -3.0449 H   0  0  0  0  0
    5.8279   10.9890   -2.2730 H   0  0  0  0  0
    4.7340    9.5203   -3.9432 H   0  0  0  0  0
    6.2630    9.1707   -4.7156 H   0  0  0  0  0
    7.7657   10.0653   -5.7651 H   0  0  0  0  0
    7.8719   11.1504   -7.0240 H   0  0  0  0  0
    5.4305   13.1867   -6.0894 H   0  0  0  0  0
    7.0654   13.3124   -6.4044 H   0  0  0  0  0
    7.4373   11.8608    0.0750 H   0  0  0  0  0
    6.1566   11.7696    1.2451 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  2  3  1  0  0  0
  2 44  1  0  0  0
  2 45  1  0  0  0
  3  4  1  0  0  0
  3 46  1  0  0  0
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  4  5  1  0  0  0
  4 48  1  0  0  0
  4 49  1  0  0  0
  5  6  1  0  0  0
  5 50  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
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  8  9  2  0  0  0
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  9 51  1  0  0  0
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 15 16  2  0  0  0
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 19 20  2  0  0  0
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 24 25  2  0  0  0
 24 29  1  0  0  0
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 30 38  1  0  0  0
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 31 32  1  0  0  0
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 33 34  1  0  0  0
 33 68  1  0  0  0
 33 69  1  0  0  0
 34 35  2  0  0  0
 35 37  1  0  0  0
 35 36  1  0  0  0
 36 70  1  0  0  0
 36 71  1  0  0  0
 37 72  1  0  0  0
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 38 40  1  0  0  0
 38 39  2  0  0  0
 40 74  1  0  0  0
 40 75  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3715864

>  <PubChem CID>
25026048

>  <Formula>
C30H35N7O3

>  <Molecular Weight>
541.656000

>  <IUPAC Name>
1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-butyl-2-(3-phenoxyphenyl)benzimidazole-5-carboxamide

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCNC(=O)C1=CC2=C(C=C1)N(C(=N2)C3=CC(=CC=C3)OC4=CC=CC=C4)C(CCCN=C(N)N)C(=O)N

>  <Isomeric SMILES>
CCCCNC(=O)C1=CC2=C(C=C1)N(C(=N2)C3=CC(=CC=C3)OC4=CC=CC=C4)[C@@H](CCCN=C(N)N)C(=O)N

>  <InChI Std. ID>
InChI=1S/C30H35N7O3/c1-2-3-16-34-29(39)21-14-15-25-24(19-21)36-28(37(25)26(27(31)38)13-8-17-35-30(32)33)20-9-7-12-23(18-20)40-22-10-5-4-6-11-22/h4-7,9-12,14-15,18-19,26H,2-3,8,13,16-17H2,1H3,(H2,31,38)(H,34,39)(H4,32,33,35)/t26-/m0/s1

>  <InChI Key>
TZWMNSNPDWLTGZ-SANMLTNESA-N

