
 CHEMBL380594

 70 73  0  0  0  0  0  0  0  0999 V2000
    4.7392    2.2357    4.3141 C   0  0  0  0  0
    4.6799    1.3628    3.0731 C   0  0  0  0  0
    4.7937    2.1198    1.8374 N   0  0  0  0  0
    6.0200    2.5741    1.4146 C   0  0  0  0  0
    7.0312    2.4462    2.0992 O   0  0  0  0  0
    6.0253    3.1903    0.1663 N   0  0  0  0  0
    7.2922    3.7480   -0.2954 C   0  0  0  0  0
    7.3982    5.2532   -0.0508 C   0  0  0  0  0
    6.6449    6.0724   -1.0967 C   0  0  0  0  0
    5.1692    6.1277   -0.9489 N   0  0  0  0  0
    4.4751    5.1207   -0.1183 C   0  0  0  0  0
    4.8286    3.6819   -0.5312 C   0  0  0  0  0
    4.6826    7.4599   -0.8324 C   0  0  0  0  0
    4.6857    8.3141   -1.9705 C   0  0  0  0  0
    4.2944    9.6520   -1.8611 C   0  0  0  0  0
    3.8822   10.1660   -0.6267 C   0  0  0  0  0
    3.8202    9.3231    0.4853 C   0  0  0  0  0
    4.2236    7.9872    0.3844 C   0  0  0  0  0
    3.4741   11.5910   -0.4690 C   0  0  0  0  0
    2.6850   11.9162    0.4102 O   0  0  0  0  0
    4.0636   12.4885   -1.3311 N   0  0  0  0  0
    3.7643   13.9073   -1.3032 C   0  0  0  0  0
    4.4872   14.6775   -0.1902 C   0  0  0  0  0
    5.9866   14.4622   -0.1343 C   0  0  0  0  0
    6.8759   14.9447   -1.1095 C   0  0  0  0  0
    8.2474   14.6876   -1.0157 C   0  0  0  0  0
    8.7440   13.9646    0.0648 C   0  0  0  0  0
    7.8857   13.4974    1.0542 C   0  0  0  0  0
    6.5151   13.7413    0.9528 C   0  0  0  0  0
   10.4317   13.6500    0.1799 Cl  0  0  0  0  0
    6.3403   15.8926   -2.4502 Cl  0  0  0  0  0
    5.0452    7.7168   -3.1984 N   0  0  0  0  0
    5.3088    8.3256   -4.4058 C   0  0  0  0  0
    5.3239    9.5375   -4.5966 O   0  0  0  0  0
    5.6475    7.3867   -5.4847 C   0  0  0  0  0
    6.2826    7.8119   -6.6413 C   0  0  0  0  0
    6.6018    6.5455   -7.7427 S   0  0  0  0  0
    5.8658    5.3982   -6.7157 C   0  0  0  0  0
    5.3946    5.9708   -5.5542 C   0  0  0  0  0
    4.5935    1.6245    5.2105 H   0  0  0  0  0
    3.9581    3.0019    4.2915 H   0  0  0  0  0
    5.7043    2.7430    4.4045 H   0  0  0  0  0
    3.7157    0.8443    3.0392 H   0  0  0  0  0
    5.4699    0.6037    3.0999 H   0  0  0  0  0
    4.2065    1.7772    1.0971 H   0  0  0  0  0
    7.3991    3.5087   -1.3601 H   0  0  0  0  0
    8.1254    3.2500    0.2131 H   0  0  0  0  0
    7.0857    5.5200    0.9649 H   0  0  0  0  0
    8.4594    5.5202   -0.1366 H   0  0  0  0  0
    7.0739    7.0836   -1.0868 H   0  0  0  0  0
    6.8642    5.6692   -2.0935 H   0  0  0  0  0
    4.6815    5.2668    0.9484 H   0  0  0  0  0
    3.3948    5.2429   -0.2694 H   0  0  0  0  0
    3.9740    3.0384   -0.3131 H   0  0  0  0  0
    5.0062    3.6067   -1.6107 H   0  0  0  0  0
    4.2570   10.2877   -2.7385 H   0  0  0  0  0
    3.4712    9.7091    1.4421 H   0  0  0  0  0
    4.1977    7.3833    1.2867 H   0  0  0  0  0
    4.8384   12.1901   -1.9107 H   0  0  0  0  0
    2.6824   14.0310   -1.1785 H   0  0  0  0  0
    4.0217   14.2964   -2.2919 H   0  0  0  0  0
    4.0464   14.3935    0.7744 H   0  0  0  0  0
    4.2834   15.7508   -0.2929 H   0  0  0  0  0
    8.9262   15.0557   -1.7802 H   0  0  0  0  0
    8.2730   12.9423    1.9051 H   0  0  0  0  0
    5.8546   13.3622    1.7323 H   0  0  0  0  0
    5.1768    6.7177   -3.1185 H   0  0  0  0  0
    6.5883    8.8222   -6.8840 H   0  0  0  0  0
    5.8067    4.3606   -7.0158 H   0  0  0  0  0
    4.8785    5.3911   -4.7990 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
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 12  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 46  1  0  0  0
  7 47  1  0  0  0
  8  9  1  0  0  0
  8 48  1  0  0  0
  8 49  1  0  0  0
  9 10  1  0  0  0
  9 50  1  0  0  0
  9 51  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  1  0  0  0
 11 52  1  0  0  0
 11 53  1  0  0  0
 12 54  1  0  0  0
 12 55  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 32  1  0  0  0
 15 16  2  0  0  0
 15 56  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 57  1  0  0  0
 18 58  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 59  1  0  0  0
 22 23  1  0  0  0
 22 60  1  0  0  0
 22 61  1  0  0  0
 23 24  1  0  0  0
 23 62  1  0  0  0
 23 63  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 31  1  0  0  0
 26 27  2  0  0  0
 26 64  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 65  1  0  0  0
 29 66  1  0  0  0
 32 33  1  0  0  0
 32 67  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 36  2  0  0  0
 35 39  1  0  0  0
 36 37  1  0  0  0
 36 68  1  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 38 69  1  0  0  0
 39 70  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL380594

>  <PubChem CID>
15605012

>  <Formula>
C28H31Cl2N5O3S

>  <Molecular Weight>
588.548000

>  <IUPAC Name>
4-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-2-(thiophene-3-carbonylamino)phenyl]-N-ethyl-1,4-diazepane-1-carboxamide

>  <XlogP>
4.900

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCNC(=O)N1CCCN(CC1)C2=C(C=C(C=C2)C(=O)NCCC3=C(C=C(C=C3)Cl)Cl)NC(=O)C4=CSC=C4

>  <Isomeric SMILES>
CCNC(=O)N1CCCN(CC1)C2=C(C=C(C=C2)C(=O)NCCC3=C(C=C(C=C3)Cl)Cl)NC(=O)C4=CSC=C4

>  <InChI Std. ID>
InChI=1S/C28H31Cl2N5O3S/c1-2-31-28(38)35-12-3-11-34(13-14-35)25-7-5-20(16-24(25)33-27(37)21-9-15-39-18-21)26(36)32-10-8-19-4-6-22(29)17-23(19)30/h4-7,9,15-18H,2-3,8,10-14H2,1H3,(H,31,38)(H,32,36)(H,33,37)

>  <InChI Key>
BKEMKOBEOIMXHN-UHFFFAOYSA-N

