
 SNAP-7941

 81 84  0  0  0  0  0  0  0  0999 V2000
    5.6218   -7.0241   -2.9599 C   0  0  0  0  0
    6.6203   -5.9182   -3.1875 C   0  0  0  0  0
    7.8232   -6.1509   -3.1843 O   0  0  0  0  0
    6.0020   -4.6937   -3.3754 N   0  0  0  0  0
    6.6245   -3.4473   -3.5992 C   0  0  0  0  0
    8.0041   -3.2781   -3.6747 C   0  0  0  0  0
    8.5451   -2.0094   -3.8691 C   0  0  0  0  0
    7.7123   -0.8980   -3.9979 C   0  0  0  0  0
    6.3193   -1.0300   -3.9574 C   0  0  0  0  0
    5.7946   -2.3225   -3.7415 C   0  0  0  0  0
    5.3565    0.1543   -4.0665 C   0  0  0  0  0
    5.9956    1.5572   -4.0554 C   0  0  0  0  0
    6.5567    1.9618   -5.4216 C   0  0  0  0  0
    5.5694    1.9005   -6.5033 N   0  0  0  0  0
    5.0065    0.5412   -6.5822 C   0  0  0  0  0
    4.3931    0.0403   -5.2681 C   0  0  0  0  0
    4.5219    2.9308   -6.4441 C   0  0  0  0  0
    5.0192    4.3797   -6.3635 C   0  0  0  0  0
    5.9177    4.7787   -7.5261 C   0  0  0  0  0
    6.3307    6.1626   -7.3963 N   0  0  0  0  0
    6.7814    6.8961   -8.4582 C   0  0  0  0  0
    6.7435    6.4449   -9.6036 O   0  0  0  0  0
    7.2820    8.1646   -8.1644 N   0  0  0  0  0
    7.6489    9.0114   -9.3057 C   0  0  0  0  0
    8.9556    9.7154   -9.0321 C   0  0  0  0  0
    9.2695   10.0704   -7.7738 C   0  0  0  0  0
    8.4307    9.6424   -6.7661 N   0  0  0  0  0
    7.5010    8.6396   -6.8774 C   0  0  0  0  0
    6.9655    8.1928   -5.8634 O   0  0  0  0  0
   10.4311   10.9345   -7.3273 C   0  0  0  0  0
   10.0375   11.6046   -6.1186 O   0  0  0  0  0
   11.0694   12.4478   -5.6235 C   0  0  0  0  0
    9.8524    9.9921  -10.1756 C   0  0  0  0  0
   11.0343   10.2833  -10.0725 O   0  0  0  0  0
    9.1852    9.8213  -11.3469 O   0  0  0  0  0
    9.9934    9.8626  -12.5207 C   0  0  0  0  0
    6.4890    9.9653   -9.6769 C   0  0  0  0  0
    6.5891   11.3685   -9.5894 C   0  0  0  0  0
    5.5240   12.1833   -9.9714 C   0  0  0  0  0
    4.3386   11.6284  -10.4286 C   0  0  0  0  0
    4.2042   10.2500  -10.5146 C   0  0  0  0  0
    5.2733    9.4252  -10.1484 C   0  0  0  0  0
    3.3194   12.4163  -10.7962 F   0  0  0  0  0
    5.6624   13.5149   -9.8996 F   0  0  0  0  0
    4.9290   -7.0828   -3.8036 H   0  0  0  0  0
    5.0704   -6.8402   -2.0339 H   0  0  0  0  0
    6.1480   -7.9795   -2.8730 H   0  0  0  0  0
    4.9910   -4.6844   -3.3369 H   0  0  0  0  0
    8.6928   -4.1100   -3.5763 H   0  0  0  0  0
    9.6246   -1.8868   -3.9118 H   0  0  0  0  0
    8.1962    0.0653   -4.1192 H   0  0  0  0  0
    4.7161   -2.4429   -3.6691 H   0  0  0  0  0
    4.7467    0.0961   -3.1523 H   0  0  0  0  0
    6.7770    1.6316   -3.2904 H   0  0  0  0  0
    5.2303    2.2871   -3.7604 H   0  0  0  0  0
    7.0136    2.9540   -5.3530 H   0  0  0  0  0
    7.3900    1.3085   -5.7023 H   0  0  0  0  0
    4.2529    0.4940   -7.3785 H   0  0  0  0  0
    5.8000   -0.1504   -6.8937 H   0  0  0  0  0
    3.4946    0.6313   -5.0479 H   0  0  0  0  0
    4.0390   -0.9872   -5.4084 H   0  0  0  0  0
    3.8496    2.7667   -5.5946 H   0  0  0  0  0
    3.9036    2.8453   -7.3474 H   0  0  0  0  0
    5.5333    4.5577   -5.4112 H   0  0  0  0  0
    4.1447    5.0431   -6.3480 H   0  0  0  0  0
    5.3954    4.6471   -8.4803 H   0  0  0  0  0
    6.8310    4.1754   -7.5588 H   0  0  0  0  0
    6.5074    6.5377   -6.4658 H   0  0  0  0  0
    7.7973    8.3581  -10.1733 H   0  0  0  0  0
    8.6277    9.9721   -5.8222 H   0  0  0  0  0
   10.6773   11.6930   -8.0758 H   0  0  0  0  0
   11.3039   10.3057   -7.1205 H   0  0  0  0  0
   10.6925   12.9642   -4.7361 H   0  0  0  0  0
   11.3488   13.1975   -6.3697 H   0  0  0  0  0
   11.9416   11.8531   -5.3371 H   0  0  0  0  0
    9.3491    9.6284  -13.3740 H   0  0  0  0  0
   10.7808    9.1042  -12.4688 H   0  0  0  0  0
   10.4160   10.8601  -12.6625 H   0  0  0  0  0
    7.4862   11.8676   -9.2365 H   0  0  0  0  0
    3.2729    9.8216  -10.8723 H   0  0  0  0  0
    5.1465    8.3471  -10.2439 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  4  1  0  0  0
  2  3  2  0  0  0
  4  5  1  0  0  0
  4 48  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 49  1  0  0  0
  7  8  2  0  0  0
  7 50  1  0  0  0
  8  9  1  0  0  0
  8 51  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
 10 52  1  0  0  0
 11 16  1  0  0  0
 11 12  1  0  0  0
 11 53  1  0  0  0
 12 13  1  0  0  0
 12 54  1  0  0  0
 12 55  1  0  0  0
 13 14  1  0  0  0
 13 56  1  0  0  0
 13 57  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  1  0  0  0
 15 58  1  0  0  0
 15 59  1  0  0  0
 16 60  1  0  0  0
 16 61  1  0  0  0
 17 18  1  0  0  0
 17 62  1  0  0  0
 17 63  1  0  0  0
 18 19  1  0  0  0
 18 64  1  0  0  0
 18 65  1  0  0  0
 19 20  1  0  0  0
 19 66  1  0  0  0
 19 67  1  0  0  0
 20 21  1  0  0  0
 20 68  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 28  1  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 24 37  1  0  0  0
 24 69  1  0  0  0
 25 26  2  0  0  0
 25 33  1  0  0  0
 26 27  1  0  0  0
 26 30  1  0  0  0
 27 28  1  0  0  0
 27 70  1  0  0  0
 28 29  2  0  0  0
 30 31  1  0  0  0
 30 71  1  0  0  0
 30 72  1  0  0  0
 31 32  1  0  0  0
 32 73  1  0  0  0
 32 74  1  0  0  0
 32 75  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 36  1  0  0  0
 36 76  1  0  0  0
 36 77  1  0  0  0
 36 78  1  0  0  0
 37 38  2  0  0  0
 37 42  1  0  0  0
 38 39  1  0  0  0
 38 79  1  0  0  0
 39 40  2  0  0  0
 39 44  1  0  0  0
 40 41  1  0  0  0
 40 43  1  0  0  0
 41 42  2  0  0  0
 41 80  1  0  0  0
 42 81  1  0  0  0
M  END

>  <Chemical Name>
SNAP-7941

>  <PubChem CID>
11520239

>  <Formula>
C31H37F2N5O6

>  <Molecular Weight>
613.663000

>  <IUPAC Name>
methyl (4S)-3-[3-[4-(3-acetamidophenyl)piperidin-1-yl]propylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC(=O)NC1=CC=CC(=C1)C2CCN(CC2)CCCNC(=O)N3C(C(=C(NC3=O)COC)C(=O)OC)C4=CC(=C(C=C4)F)F

>  <Isomeric SMILES>
CC(=O)NC1=CC=CC(=C1)C2CCN(CC2)CCCNC(=O)N3[C@H](C(=C(NC3=O)COC)C(=O)OC)C4=CC(=C(C=C4)F)F

>  <InChI Std. ID>
InChI=1S/C31H37F2N5O6/c1-19(39)35-23-7-4-6-21(16-23)20-10-14-37(15-11-20)13-5-12-34-30(41)38-28(22-8-9-24(32)25(33)17-22)27(29(40)44-3)26(18-43-2)36-31(38)42/h4,6-9,16-17,20,28H,5,10-15,18H2,1-3H3,(H,34,41)(H,35,39)(H,36,42)/t28-/m0/s1

>  <InChI Key>
FWMHZWMPUWAUPL-NDEPHWFRSA-N

