
 CHEMBL30430

 79 83  0  0  0  0  0  0  0  0999 V2000
    6.3998    2.1564    0.0547 C   0  0  0  0  0
    5.4221    1.0958   -0.1457 N   0  0  0  0  0
    4.1102    1.2376    0.4156 C   0  0  0  0  0
    3.9249    2.0699    1.5367 C   0  0  0  0  0
    2.6753    2.2053    2.1522 C   0  0  0  0  0
    1.5781    1.5089    1.6648 C   0  0  0  0  0
    1.7242    0.7014    0.5415 C   0  0  0  0  0
    2.9713    0.5894   -0.1051 C   0  0  0  0  0
    2.9950   -0.1809   -1.3869 C   0  0  0  0  0
    3.8673   -1.0919   -1.6692 N   0  0  0  0  0
    4.9314   -1.3072   -0.6976 C   0  0  0  0  0
    5.8755   -0.0728   -0.7807 C   0  0  0  0  0
    6.9635   -0.1266   -1.3656 O   0  0  0  0  0
    5.6042   -2.5116   -1.1116 N   0  0  0  0  0
    6.4890   -3.1146   -0.2456 C   0  0  0  0  0
    6.7132   -2.6837    0.8786 O   0  0  0  0  0
    6.9942   -4.2686   -0.8036 N   0  0  0  0  0
    7.9681   -5.1233   -0.2541 C   0  0  0  0  0
    8.8451   -4.7324    0.7576 C   0  0  0  0  0
    9.7876   -5.6318    1.2554 C   0  0  0  0  0
    9.8591   -6.9297    0.7491 C   0  0  0  0  0
    9.0001   -7.3424   -0.2796 C   0  0  0  0  0
    8.0572   -6.4245   -0.7714 C   0  0  0  0  0
    9.0397   -8.7844   -0.7366 C   0  0  0  0  0
    8.6194   -9.0224   -2.1772 C   0  0  0  0  0
    7.4651   -9.3048   -2.4824 O   0  0  0  0  0
    9.6394   -8.8962   -3.0969 N   0  0  0  0  0
    9.4138   -9.0266   -4.5291 C   0  0  0  0  0
   10.1920  -10.2047   -5.1173 C   0  0  0  0  0
    9.9624  -10.2786   -6.9224 S   0  0  0  0  0
   10.9167  -11.7929   -7.2681 C   0  0  0  0  0
   10.7910  -12.1758   -8.7075 C   0  0  0  0  0
   11.5004  -11.6422   -9.7658 C   0  0  0  0  0
   11.0004  -12.3583  -11.2343 S   0  0  0  0  0
    9.8644  -13.3452  -10.3776 C   0  0  0  0  0
    9.8890  -13.1719   -9.0665 N   0  0  0  0  0
    9.0953  -14.1926  -11.1074 N   0  0  0  0  0
    8.1622  -14.8558  -10.5117 C   0  0  0  0  0
    7.7697  -14.8495   -9.2137 N   0  0  0  0  0
    7.3746  -15.7121  -11.2107 N   0  0  0  0  0
    1.9422    0.1094   -2.4180 C   0  0  0  0  0
    1.5084   -0.9223   -3.2593 C   0  0  0  0  0
    0.5293   -0.6766   -4.2242 C   0  0  0  0  0
   -0.0134    0.6005   -4.3587 C   0  0  0  0  0
    0.4281    1.6372   -3.5375 C   0  0  0  0  0
    1.4104    1.3967   -2.5743 C   0  0  0  0  0
    5.9298    3.1345   -0.0887 H   0  0  0  0  0
    7.2304    2.0808   -0.6528 H   0  0  0  0  0
    6.8120    2.0743    1.0657 H   0  0  0  0  0
    4.7570    2.6040    1.9870 H   0  0  0  0  0
    2.5690    2.8431    3.0270 H   0  0  0  0  0
    0.6099    1.5994    2.1514 H   0  0  0  0  0
    0.8525    0.1689    0.1632 H   0  0  0  0  0
    4.5679   -1.4592    0.3256 H   0  0  0  0  0
    5.8874   -2.4941   -2.0785 H   0  0  0  0  0
    6.4414   -4.6324   -1.5667 H   0  0  0  0  0
    8.8173   -3.7267    1.1697 H   0  0  0  0  0
   10.4592   -5.3192    2.0526 H   0  0  0  0  0
   10.5827   -7.6206    1.1773 H   0  0  0  0  0
    7.3552   -6.7372   -1.5430 H   0  0  0  0  0
    8.3807   -9.3778   -0.0910 H   0  0  0  0  0
   10.0517   -9.1889   -0.6094 H   0  0  0  0  0
   10.5196   -8.5020   -2.7853 H   0  0  0  0  0
    9.7422   -8.0815   -4.9769 H   0  0  0  0  0
    8.3423   -9.1398   -4.7287 H   0  0  0  0  0
    9.8506  -11.1427   -4.6661 H   0  0  0  0  0
   11.2605  -10.0936   -4.9020 H   0  0  0  0  0
   10.5452  -12.6069   -6.6370 H   0  0  0  0  0
   11.9684  -11.6178   -7.0182 H   0  0  0  0  0
   12.2562  -10.8705   -9.7479 H   0  0  0  0  0
    8.4233  -14.3159   -8.6371 H   0  0  0  0  0
    7.6506  -15.7847   -8.8437 H   0  0  0  0  0
    7.4954  -15.5759  -12.2087 H   0  0  0  0  0
    6.4005  -15.6298  -10.9443 H   0  0  0  0  0
    1.9295   -1.9210   -3.1657 H   0  0  0  0  0
    0.1947   -1.4816   -4.8738 H   0  0  0  0  0
   -0.7755    0.7903   -5.1111 H   0  0  0  0  0
    0.0136    2.6356   -3.6535 H   0  0  0  0  0
    1.7570    2.2269   -1.9649 H   0  0  0  0  0
  1  2  1  0  0  0
  1 47  1  0  0  0
  1 48  1  0  0  0
  1 49  1  0  0  0
  2  3  1  0  0  0
  2 12  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 50  1  0  0  0
  5  6  2  0  0  0
  5 51  1  0  0  0
  6  7  1  0  0  0
  6 52  1  0  0  0
  7  8  2  0  0  0
  7 53  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 41  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 11 54  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 55  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 56  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 57  1  0  0  0
 20 21  2  0  0  0
 20 58  1  0  0  0
 21 22  1  0  0  0
 21 59  1  0  0  0
 22 23  2  0  0  0
 22 24  1  0  0  0
 23 60  1  0  0  0
 24 25  1  0  0  0
 24 61  1  0  0  0
 24 62  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 28  1  0  0  0
 27 63  1  0  0  0
 28 29  1  0  0  0
 28 64  1  0  0  0
 28 65  1  0  0  0
 29 30  1  0  0  0
 29 66  1  0  0  0
 29 67  1  0  0  0
 30 31  1  0  0  0
 31 32  1  0  0  0
 31 68  1  0  0  0
 31 69  1  0  0  0
 32 33  2  0  0  0
 32 36  1  0  0  0
 33 34  1  0  0  0
 33 70  1  0  0  0
 34 35  1  0  0  0
 35 36  2  0  0  0
 35 37  1  0  0  0
 37 38  2  0  0  0
 38 40  1  0  0  0
 38 39  1  0  0  0
 39 71  1  0  0  0
 39 72  1  0  0  0
 40 73  1  0  0  0
 40 74  1  0  0  0
 41 42  2  0  0  0
 41 46  1  0  0  0
 42 43  1  0  0  0
 42 75  1  0  0  0
 43 44  2  0  0  0
 43 76  1  0  0  0
 44 45  1  0  0  0
 44 77  1  0  0  0
 45 46  2  0  0  0
 45 78  1  0  0  0
 46 79  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL30430

>  <PubChem CID>
44280180

>  <Formula>
C32H33N9O3S2

>  <Molecular Weight>
655.796000

>  <IUPAC Name>
N-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-[3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]acetamide

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CN1C2=CC=CC=C2C(=NC(C1=O)NC(=O)NC3=CC=CC(=C3)CC(=O)NCCSCC4=CSC(=N4)N=C(N)N)C5=CC=CC=C5

>  <Isomeric SMILES>
CN1C2=CC=CC=C2C(=N[C@H](C1=O)NC(=O)NC3=CC=CC(=C3)CC(=O)NCCSCC4=CSC(=N4)N=C(N)N)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C32H33N9O3S2/c1-41-25-13-6-5-12-24(25)27(21-9-3-2-4-10-21)38-28(29(41)43)39-31(44)36-22-11-7-8-20(16-22)17-26(42)35-14-15-45-18-23-19-46-32(37-23)40-30(33)34/h2-13,16,19,28H,14-15,17-18H2,1H3,(H,35,42)(H2,36,39,44)(H4,33,34,37,40)/t28-/m0/s1

>  <InChI Key>
IXKLVQSHOHLDCH-NDEPHWFRSA-N

