
 SNAP-5540

 82 85  0  0  0  0  0  0  0  0999 V2000
    3.1969    0.0308   -7.6217 C   0  0  0  0  0
    4.0565    0.0093   -6.3828 C   0  0  0  0  0
    3.6885    0.4871   -5.1736 C   0  0  0  0  0
    4.6609    0.4356   -3.9910 C   0  0  0  0  0
    6.1233    0.2196   -4.4038 C   0  0  0  0  0
    6.3863   -0.2528   -5.6515 C   0  0  0  0  0
    5.3439   -0.4816   -6.5477 N   0  0  0  0  0
    7.7629   -0.5625   -6.1921 C   0  0  0  0  0
    7.2340    0.5208   -3.4260 C   0  0  0  0  0
    8.3909    0.1633   -3.6240 O   0  0  0  0  0
    6.9002    1.2228   -2.2909 N   0  0  0  0  0
    7.8798    1.5350   -1.2593 C   0  0  0  0  0
    7.7612    0.5685   -0.0832 C   0  0  0  0  0
    8.7005    0.9610    1.0692 C   0  0  0  0  0
    8.6387    0.0493    2.2309 N   0  0  0  0  0
    7.3092    0.0229    2.8502 C   0  0  0  0  0
    7.2739   -0.9933    3.9912 C   0  0  0  0  0
    8.2901   -0.6564    5.1087 C   0  0  0  0  0
    9.6802   -0.5010    4.4454 C   0  0  0  0  0
    9.6687    0.4228    3.2184 C   0  0  0  0  0
    8.3827   -1.7469    6.2040 C   0  0  0  0  0
    8.7664   -1.4145    7.5200 C   0  0  0  0  0
    8.8192   -2.3808    8.5292 C   0  0  0  0  0
    8.5190   -3.7072    8.2417 C   0  0  0  0  0
    8.1808   -4.0697    6.9427 C   0  0  0  0  0
    8.1197   -3.1023    5.9348 C   0  0  0  0  0
    7.8501    0.6890    5.7386 C   0  0  0  0  0
    8.5550    1.6855    5.8406 O   0  0  0  0  0
    6.5683    0.6104    6.2100 O   0  0  0  0  0
    6.0989    1.7795    6.8852 C   0  0  0  0  0
    4.1809   -0.6400   -2.9977 C   0  0  0  0  0
    3.3295   -0.2862   -1.9348 C   0  0  0  0  0
    2.7981   -1.2661   -1.0925 C   0  0  0  0  0
    3.1258   -2.6097   -1.3069 C   0  0  0  0  0
    3.9799   -2.9855   -2.3468 C   0  0  0  0  0
    4.4930   -2.0008   -3.1925 C   0  0  0  0  0
    2.5404   -3.6427   -0.4601 N   0  0  0  0  0
    3.2161   -4.6527   -0.2369 O   0  0  0  0  0
    1.3943   -3.4399   -0.0277 O   0  0  0  0  0
    2.4055    1.1979   -4.8881 C   0  0  0  0  0
    2.4030    2.2070   -4.1891 O   0  0  0  0  0
    1.2696    0.6139   -5.3817 N   0  0  0  0  0
   -0.0350    1.2037   -5.2126 C   0  0  0  0  0
    2.6481    0.9698   -7.7194 H   0  0  0  0  0
    2.4932   -0.8062   -7.6070 H   0  0  0  0  0
    3.8026   -0.0748   -8.5290 H   0  0  0  0  0
    4.6127    1.4192   -3.5102 H   0  0  0  0  0
    5.6224   -0.7053   -7.5009 H   0  0  0  0  0
    7.7026   -1.1198   -7.1354 H   0  0  0  0  0
    8.3368   -1.1990   -5.5161 H   0  0  0  0  0
    8.3109    0.3638   -6.3966 H   0  0  0  0  0
    5.9505    1.4963   -2.0989 H   0  0  0  0  0
    7.6711    2.5598   -0.9323 H   0  0  0  0  0
    8.8923    1.5140   -1.6762 H   0  0  0  0  0
    7.9819   -0.4526   -0.4159 H   0  0  0  0  0
    6.7166    0.5771    0.2489 H   0  0  0  0  0
    8.4844    1.9916    1.3842 H   0  0  0  0  0
    9.7247    0.9567    0.6743 H   0  0  0  0  0
    6.5547   -0.3057    2.1286 H   0  0  0  0  0
    7.0105    1.0205    3.1970 H   0  0  0  0  0
    6.2529   -1.0597    4.3878 H   0  0  0  0  0
    7.4891   -1.9729    3.5464 H   0  0  0  0  0
   10.4142   -0.1200    5.1680 H   0  0  0  0  0
   10.0496   -1.4876    4.1298 H   0  0  0  0  0
    9.5392    1.4667    3.5311 H   0  0  0  0  0
   10.6593    0.3600    2.7498 H   0  0  0  0  0
    9.0234   -0.3912    7.7879 H   0  0  0  0  0
    9.0950   -2.0941    9.5392 H   0  0  0  0  0
    8.5571   -4.4597    9.0257 H   0  0  0  0  0
    7.9626   -5.1087    6.7081 H   0  0  0  0  0
    7.8647   -3.4453    4.9368 H   0  0  0  0  0
    6.8555    2.1884    7.5634 H   0  0  0  0  0
    5.2287    1.4956    7.4810 H   0  0  0  0  0
    5.7931    2.5274    6.1503 H   0  0  0  0  0
    3.0442    0.7542   -1.7811 H   0  0  0  0  0
    2.1227   -0.9770   -0.2893 H   0  0  0  0  0
    4.2320   -4.0291   -2.5235 H   0  0  0  0  0
    5.1266   -2.3124   -4.0225 H   0  0  0  0  0
    1.3277   -0.2977   -5.8109 H   0  0  0  0  0
   -0.5124    1.2637   -6.1928 H   0  0  0  0  0
    0.0224    2.2050   -4.7746 H   0  0  0  0  0
   -0.6271    0.5521   -4.5630 H   0  0  0  0  0
  1  2  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  1 46  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 47  1  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  7 48  1  0  0  0
  8 49  1  0  0  0
  8 50  1  0  0  0
  8 51  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 52  1  0  0  0
 12 13  1  0  0  0
 12 53  1  0  0  0
 12 54  1  0  0  0
 13 14  1  0  0  0
 13 55  1  0  0  0
 13 56  1  0  0  0
 14 15  1  0  0  0
 14 57  1  0  0  0
 14 58  1  0  0  0
 15 20  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 59  1  0  0  0
 16 60  1  0  0  0
 17 18  1  0  0  0
 17 61  1  0  0  0
 17 62  1  0  0  0
 18 19  1  0  0  0
 18 27  1  0  0  0
 18 21  1  0  0  0
 19 20  1  0  0  0
 19 63  1  0  0  0
 19 64  1  0  0  0
 20 65  1  0  0  0
 20 66  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 67  1  0  0  0
 23 24  2  0  0  0
 23 68  1  0  0  0
 24 25  1  0  0  0
 24 69  1  0  0  0
 25 26  2  0  0  0
 25 70  1  0  0  0
 26 71  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 30  1  0  0  0
 30 72  1  0  0  0
 30 73  1  0  0  0
 30 74  1  0  0  0
 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 75  1  0  0  0
 33 34  2  0  0  0
 33 76  1  0  0  0
 34 35  1  0  0  0
 34 37  1  0  0  0
 35 36  2  0  0  0
 35 77  1  0  0  0
 36 78  1  0  0  0
 37 39  1  0  0  0
 37 38  2  0  0  0
 40 42  1  0  0  0
 40 41  2  0  0  0
 42 43  1  0  0  0
 42 79  1  0  0  0
 43 80  1  0  0  0
 43 81  1  0  0  0
 43 82  1  0  0  0
M  CHG  2  37   1  39  -1
M  END

>  <Chemical Name>
SNAP-5540

>  <PubChem CID>
10326069

>  <Formula>
C32H39N5O6

>  <Molecular Weight>
589.693000

>  <IUPAC Name>
methyl 1-[3-[[2,6-dimethyl-5-(methylcarbamoyl)-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=C(C(C(=C(N1)C)C(=O)NCCCN2CCC(CC2)(C3=CC=CC=C3)C(=O)OC)C4=CC=C(C=C4)[N+](=O)[O-])C(=O)NC

>  <Isomeric SMILES>
CC1=C(C(C(=C(N1)C)C(=O)NCCCN2CCC(CC2)(C3=CC=CC=C3)C(=O)OC)C4=CC=C(C=C4)[N+](=O)[O-])C(=O)NC

>  <InChI Std. ID>
InChI=1S/C32H39N5O6/c1-21-26(29(38)33-3)28(23-11-13-25(14-12-23)37(41)42)27(22(2)35-21)30(39)34-17-8-18-36-19-15-32(16-20-36,31(40)43-4)24-9-6-5-7-10-24/h5-7,9-14,28,35H,8,15-20H2,1-4H3,(H,33,38)(H,34,39)

>  <InChI Key>
CAAOWRJNPRFDJE-UHFFFAOYSA-N

