
 CHEMBL197317

 74 76  0  0  0  0  0  0  0  0999 V2000
    0.5020    3.2031    1.0767 C   0  0  0  0  0
    1.9820    2.9250    1.2821 C   0  0  0  0  0
    2.5634    2.1239    0.1169 C   0  0  0  0  0
    4.0008    1.9289    0.2257 N   0  0  0  0  0
    4.6751    0.7906    0.6515 C   0  0  0  0  0
    6.0188    1.1126    0.4175 C   0  0  0  0  0
    7.0392    0.1760    0.6659 C   0  0  0  0  0
    6.7130   -1.0954    1.1366 C   0  0  0  0  0
    5.3869   -1.3798    1.4412 C   0  0  0  0  0
    4.3311   -0.4743    1.1840 C   0  0  0  0  0
    2.9543   -0.8990    1.5539 C   0  0  0  0  0
    2.1478   -0.0942    1.9983 O   0  0  0  0  0
    2.6767   -2.2449    1.4051 N   0  0  0  0  0
    1.4681   -2.8552    1.9306 C   0  0  0  0  0
    0.4054   -3.0673    0.8462 C   0  0  0  0  0
   -0.7569   -3.7973    1.3538 N   0  0  0  0  0
    7.7527   -2.0449    1.2502 N   0  0  0  0  0
    7.6018   -3.4178    1.3587 C   0  0  0  0  0
    6.5417   -4.0196    1.4517 O   0  0  0  0  0
    8.8300   -4.0426    1.2605 N   0  0  0  0  0
    9.0338   -5.5033    1.2783 C   0  0  0  0  0
    8.0521   -6.2525    0.3587 C   0  0  0  0  0
   10.4582   -5.7705    0.7571 C   0  0  0  0  0
    8.9146   -6.0376    2.7116 C   0  0  0  0  0
    6.1658    2.3780   -0.0832 N   0  0  0  0  0
    4.9482    2.8454   -0.1907 C   0  0  0  0  0
    4.5526    4.4184   -0.8184 S   0  0  0  0  0
    6.2038    5.0924   -1.1651 C   0  0  0  0  0
    6.1246    6.5021   -1.7199 C   0  0  0  0  0
    6.2206    7.6316   -0.8823 C   0  0  0  0  0
    6.1143    8.9203   -1.4221 C   0  0  0  0  0
    5.9330    9.1041   -2.7949 C   0  0  0  0  0
    5.8474    7.9893   -3.6336 C   0  0  0  0  0
    5.9385    6.6924   -3.1039 C   0  0  0  0  0
    5.6549    8.1790   -5.0753 N   0  0  0  0  0
    5.6565    7.1722   -5.7922 O   0  0  0  0  0
    5.5084    9.3380   -5.4902 O   0  0  0  0  0
    6.3608    7.3908    0.4588 O   0  0  0  0  0
    7.1046    8.3595    1.1907 C   0  0  0  0  0
    0.0996    3.7604    1.9285 H   0  0  0  0  0
   -0.0646    2.2721    0.9786 H   0  0  0  0  0
    0.3398    3.8026    0.1747 H   0  0  0  0  0
    2.1277    2.3913    2.2269 H   0  0  0  0  0
    2.5059    3.8811    1.3934 H   0  0  0  0  0
    2.3714    2.6381   -0.8328 H   0  0  0  0  0
    2.0841    1.1496    0.0009 H   0  0  0  0  0
    8.0622    0.4598    0.4451 H   0  0  0  0  0
    5.1497   -2.3249    1.9223 H   0  0  0  0  0
    3.3573   -2.8603    0.9753 H   0  0  0  0  0
    1.0674   -2.2401    2.7438 H   0  0  0  0  0
    1.7699   -3.8180    2.3573 H   0  0  0  0  0
    0.8372   -3.6277    0.0086 H   0  0  0  0  0
    0.0803   -2.0987    0.4521 H   0  0  0  0  0
   -0.4775   -4.7324    1.6487 H   0  0  0  0  0
   -1.4306   -3.9235    0.5999 H   0  0  0  0  0
    8.6725   -1.7333    0.9763 H   0  0  0  0  0
    9.5944   -3.5027    1.6385 H   0  0  0  0  0
    7.0376   -6.2742    0.7695 H   0  0  0  0  0
    8.3549   -7.2977    0.2260 H   0  0  0  0  0
    8.0021   -5.7875   -0.6321 H   0  0  0  0  0
   11.2106   -5.2738    1.3803 H   0  0  0  0  0
   10.5782   -5.3871   -0.2635 H   0  0  0  0  0
   10.6874   -6.8418    0.7431 H   0  0  0  0  0
    9.6588   -5.5718    3.3682 H   0  0  0  0  0
    9.0722   -7.1218    2.7443 H   0  0  0  0  0
    7.9279   -5.8286    3.1383 H   0  0  0  0  0
    6.7104    4.4510   -1.8961 H   0  0  0  0  0
    6.8182    5.0721   -0.2581 H   0  0  0  0  0
    6.1429    9.8034   -0.7903 H   0  0  0  0  0
    5.8499   10.1153   -3.1877 H   0  0  0  0  0
    5.8594    5.8230   -3.7554 H   0  0  0  0  0
    7.2675    7.9624    2.1970 H   0  0  0  0  0
    6.5505    9.2970    1.2953 H   0  0  0  0  0
    8.0854    8.5304    0.7330 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2  3  1  0  0  0
  2 43  1  0  0  0
  2 44  1  0  0  0
  3  4  1  0  0  0
  3 45  1  0  0  0
  3 46  1  0  0  0
  4  5  1  0  0  0
  4 26  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6 25  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 47  1  0  0  0
  8  9  1  0  0  0
  8 17  1  0  0  0
  9 10  2  0  0  0
  9 48  1  0  0  0
 10 11  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 49  1  0  0  0
 14 15  1  0  0  0
 14 50  1  0  0  0
 14 51  1  0  0  0
 15 16  1  0  0  0
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 15 53  1  0  0  0
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 16 55  1  0  0  0
 17 18  1  0  0  0
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 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 57  1  0  0  0
 21 24  1  0  0  0
 21 23  1  0  0  0
 21 22  1  0  0  0
 22 58  1  0  0  0
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 24 64  1  0  0  0
 24 65  1  0  0  0
 24 66  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 67  1  0  0  0
 28 68  1  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 38  1  0  0  0
 31 32  2  0  0  0
 31 69  1  0  0  0
 32 33  1  0  0  0
 32 70  1  0  0  0
 33 34  2  0  0  0
 33 35  1  0  0  0
 34 71  1  0  0  0
 35 37  1  0  0  0
 35 36  2  0  0  0
 38 39  1  0  0  0
 39 72  1  0  0  0
 39 73  1  0  0  0
 39 74  1  0  0  0
M  CHG  2  35   1  37  -1
M  END

>  <Chemical Name>
CHEMBL197317

>  <PubChem CID>
44402670

>  <Formula>
C26H35N7O5S

>  <Molecular Weight>
557.670000

>  <IUPAC Name>
N-(2-aminoethyl)-6-(tert-butylcarbamoylamino)-2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-3-propylbenzimidazole-4-carboxamide

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCCN1C2=C(C=C(C=C2C(=O)NCCN)NC(=O)NC(C)(C)C)N=C1SCC3=C(C=CC(=C3)[N+](=O)[O-])OC

>  <Isomeric SMILES>
CCCN1C2=C(C=C(C=C2C(=O)NCCN)NC(=O)NC(C)(C)C)N=C1SCC3=C(C=CC(=C3)[N+](=O)[O-])OC

>  <InChI Std. ID>
InChI=1S/C26H35N7O5S/c1-6-11-32-22-19(23(34)28-10-9-27)13-17(29-24(35)31-26(2,3)4)14-20(22)30-25(32)39-15-16-12-18(33(36)37)7-8-21(16)38-5/h7-8,12-14H,6,9-11,15,27H2,1-5H3,(H,28,34)(H2,29,31,35)

>  <InChI Key>
BPVKPCFMTJPXLE-UHFFFAOYSA-N

