
 CHEMBL330135

 78 82  0  0  0  0  0  0  0  0999 V2000
    0.8424    1.4694   -2.5770 C   0  0  0  0  0
    1.7859    1.1740   -1.4221 C   0  0  0  0  0
    2.7213    2.3520   -1.1585 C   0  0  0  0  0
    3.6817    2.0674    0.0011 C   0  0  0  0  0
    4.5538    3.2701    0.2617 C   0  0  0  0  0
    4.1225    4.2802    1.1274 C   0  0  0  0  0
    4.8821    5.4290    1.2920 C   0  0  0  0  0
    6.0656    5.5967    0.5697 C   0  0  0  0  0
    6.5323    4.6042   -0.3182 C   0  0  0  0  0
    5.7714    3.4238   -0.4198 C   0  0  0  0  0
    7.9028    4.7597   -1.0437 C   0  0  0  0  0
    8.2469    6.2678   -1.3421 C   0  0  0  0  0
    9.3626    6.8903   -0.7273 C   0  0  0  0  0
    9.6736    8.2382   -0.9157 C   0  0  0  0  0
    8.8894    9.0178   -1.7402 C   0  0  0  0  0
    7.7959    8.4471   -2.3806 C   0  0  0  0  0
    7.4496    7.0867   -2.2016 C   0  0  0  0  0
    6.3666    6.5266   -2.9830 N   0  0  0  0  0
    6.8513    5.5793   -3.8929 C   0  0  0  0  0
    7.1712    5.8371   -5.0527 O   0  0  0  0  0
    6.9219    4.1852   -3.3220 C   0  0  0  0  0
    7.9919    4.0252   -2.3468 N   0  0  0  0  0
    5.3716    7.4492   -3.5549 C   0  0  0  0  0
    3.9509    6.9166   -3.5457 C   0  0  0  0  0
    3.1318    7.2308   -2.4496 C   0  0  0  0  0
    1.7828    6.8814   -2.3979 C   0  0  0  0  0
    1.2129    6.1777   -3.4544 C   0  0  0  0  0
    2.0064    5.8283   -4.5459 C   0  0  0  0  0
    3.3607    6.1987   -4.5970 C   0  0  0  0  0
    4.2105    5.7721   -6.0338 Cl  0  0  0  0  0
    3.6305    7.9451   -1.4286 F   0  0  0  0  0
    8.9764    3.9953   -0.1137 C   0  0  0  0  0
    8.8300    4.2992    1.3823 C   0  0  0  0  0
    9.0422    5.3774    1.9231 O   0  0  0  0  0
    8.4595    3.2527    2.1506 O   0  0  0  0  0
    8.8802    2.5584   -0.2614 O   0  0  0  0  0
    9.8603    1.9834   -1.0336 C   0  0  0  0  0
    9.5587    0.7683   -1.5118 N   0  0  0  0  0
   10.4966    0.1683   -2.2702 C   0  0  0  0  0
   11.7231    0.7506   -2.5310 C   0  0  0  0  0
   11.9485    1.9932   -1.9741 C   0  0  0  0  0
   11.0260    2.6238   -1.2228 N   0  0  0  0  0
   13.2532    2.6978   -2.1988 C   0  0  0  0  0
   10.1648   -1.1776   -2.8383 C   0  0  0  0  0
    0.1782    0.6175   -2.7517 H   0  0  0  0  0
    1.3993    1.6616   -3.4997 H   0  0  0  0  0
    0.2216    2.3455   -2.3627 H   0  0  0  0  0
    2.3715    0.2770   -1.6532 H   0  0  0  0  0
    1.1982    0.9572   -0.5225 H   0  0  0  0  0
    2.1242    3.2463   -0.9378 H   0  0  0  0  0
    3.2941    2.5760   -2.0681 H   0  0  0  0  0
    4.3073    1.1952   -0.2254 H   0  0  0  0  0
    3.1206    1.8157    0.9096 H   0  0  0  0  0
    3.1900    4.1714    1.6761 H   0  0  0  0  0
    4.5573    6.2049    1.9802 H   0  0  0  0  0
    6.6351    6.5090    0.7387 H   0  0  0  0  0
    6.1246    2.6080   -1.0511 H   0  0  0  0  0
   10.0340    6.3588   -0.0618 H   0  0  0  0  0
   10.5369    8.6703   -0.4150 H   0  0  0  0  0
    9.1374   10.0624   -1.9102 H   0  0  0  0  0
    7.2636    9.0850   -3.0791 H   0  0  0  0  0
    7.1254    3.5023   -4.1561 H   0  0  0  0  0
    5.9328    3.9025   -2.9554 H   0  0  0  0  0
    8.8892    4.2347   -2.7847 H   0  0  0  0  0
    5.6612    7.7489   -4.5679 H   0  0  0  0  0
    5.3370    8.3715   -2.9651 H   0  0  0  0  0
    1.1833    7.1787   -1.5463 H   0  0  0  0  0
    0.1609    5.9133   -3.4358 H   0  0  0  0  0
    1.5578    5.2812   -5.3737 H   0  0  0  0  0
    9.9848    4.3331   -0.3657 H   0  0  0  0  0
    8.3778    3.6225    3.0512 H   0  0  0  0  0
   12.4682    0.2552   -3.1404 H   0  0  0  0  0
   13.2841    3.6443   -1.6492 H   0  0  0  0  0
   13.3857    2.9161   -3.2628 H   0  0  0  0  0
   14.0852    2.0771   -1.8520 H   0  0  0  0  0
   10.2168   -1.1500   -3.9312 H   0  0  0  0  0
    9.1529   -1.4827   -2.5533 H   0  0  0  0  0
   10.8666   -1.9294   -2.4637 H   0  0  0  0  0
  1  2  1  0  0  0
  1 45  1  0  0  0
  1 46  1  0  0  0
  1 47  1  0  0  0
  2  3  1  0  0  0
  2 48  1  0  0  0
  2 49  1  0  0  0
  3  4  1  0  0  0
  3 50  1  0  0  0
  3 51  1  0  0  0
  4  5  1  0  0  0
  4 52  1  0  0  0
  4 53  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 54  1  0  0  0
  7  8  2  0  0  0
  7 55  1  0  0  0
  8  9  1  0  0  0
  8 56  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
 10 57  1  0  0  0
 11 12  1  0  0  0
 11 22  1  0  0  0
 11 32  1  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
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 14 15  2  0  0  0
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 15 16  1  0  0  0
 15 60  1  0  0  0
 16 17  2  0  0  0
 16 61  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 23  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 62  1  0  0  0
 21 63  1  0  0  0
 22 64  1  0  0  0
 23 24  1  0  0  0
 23 65  1  0  0  0
 23 66  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 67  1  0  0  0
 27 28  1  0  0  0
 27 68  1  0  0  0
 28 29  2  0  0  0
 28 69  1  0  0  0
 29 30  1  0  0  0
 32 36  1  0  0  0
 32 33  1  0  0  0
 32 70  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 71  1  0  0  0
 36 37  1  0  0  0
 37 42  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 39 44  1  0  0  0
 40 41  1  0  0  0
 40 72  1  0  0  0
 41 42  2  0  0  0
 41 43  1  0  0  0
 43 73  1  0  0  0
 43 74  1  0  0  0
 43 75  1  0  0  0
 44 76  1  0  0  0
 44 77  1  0  0  0
 44 78  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL330135

>  <PubChem CID>
11204331

>  <Formula>
C34H34ClFN4O4

>  <Molecular Weight>
617.118000

>  <IUPAC Name>
(2S)-2-[(5S)-5-(3-butylphenyl)-1-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(4,6-dimethylpyrimidin-2-yl)oxyacetic acid

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCCCC1=CC=CC(=C1)C2(C3=CC=CC=C3N(C(=O)CN2)CC4=C(C=CC=C4Cl)F)C(C(=O)O)OC5=NC(=CC(=N5)C)C

>  <Isomeric SMILES>
CCCCC1=CC=CC(=C1)[C@]2(C3=CC=CC=C3N(C(=O)CN2)CC4=C(C=CC=C4Cl)F)[C@@H](C(=O)O)OC5=NC(=CC(=N5)C)C

>  <InChI Std. ID>
InChI=1S/C34H34ClFN4O4/c1-4-5-10-23-11-8-12-24(18-23)34(31(32(42)43)44-33-38-21(2)17-22(3)39-33)26-13-6-7-16-29(26)40(30(41)19-37-34)20-25-27(35)14-9-15-28(25)36/h6-9,11-18,31,37H,4-5,10,19-20H2,1-3H3,(H,42,43)/t31-,34+/m1/s1

>  <InChI Key>
AUSMSARLDRBCDW-FJQKOURKSA-N

