
 CID 44309036

 80 85  0  0  0  0  0  0  0  0999 V2000
   -0.1770    7.6442   -1.1728 C   0  0  0  0  0
   -0.1598    6.1125   -1.0493 C   0  0  0  0  0
   -1.5868    5.6175   -1.4294 C   0  0  0  0  0
   -2.5554    5.7011   -0.2239 C   0  0  0  0  0
   -2.3087    4.5759    0.7804 C   0  0  0  0  0
   -2.4096    3.2918    0.1083 N   0  0  0  0  0
   -1.3786    3.1256   -0.9203 C   0  0  0  0  0
   -1.5613    4.1845   -2.0110 C   0  0  0  0  0
   -3.5332    2.4742    0.0479 C   0  0  0  0  0
   -3.5817    1.5770   -0.8067 O   0  0  0  0  0
   -4.7597    2.6328    0.9886 C   0  0  0  0  0
   -4.4469    2.5477    2.4948 C   0  0  0  0  0
   -5.6955    2.3666    3.3366 C   0  0  0  0  0
   -6.2481    3.4565    4.0268 C   0  0  0  0  0
   -7.4542    3.3382    4.7348 C   0  0  0  0  0
   -8.0276    4.4410    5.3883 C   0  0  0  0  0
   -9.2339    4.3121    6.0776 C   0  0  0  0  0
   -9.8782    3.0793    6.1259 C   0  0  0  0  0
   -9.3190    1.9734    5.4826 C   0  0  0  0  0
   -8.1087    2.0881    4.7793 C   0  0  0  0  0
   -7.5371    0.9922    4.1137 C   0  0  0  0  0
   -6.3462    1.1305    3.3956 C   0  0  0  0  0
   -5.6726    3.6955    0.5568 N   0  0  0  0  0
   -5.7265    4.9892    0.9887 C   0  0  0  0  0
   -5.0089    5.5142    1.8287 O   0  0  0  0  0
   -6.8275    5.7326    0.2291 C   0  0  0  0  0
   -7.4044    4.6319   -0.4887 N   0  0  0  0  0
   -6.6808    3.4724   -0.3361 C   0  0  0  0  0
   -6.9513    2.4397   -0.9267 O   0  0  0  0  0
   -7.8207    6.4322    1.1504 C   0  0  0  0  0
   -7.2623    7.7593    1.6736 C   0  0  0  0  0
   -8.2359    8.4627    2.6161 C   0  0  0  0  0
   -7.6005    9.6606    3.1547 N   0  0  0  0  0
   -7.6755   10.7723    2.5323 C   0  0  0  0  0
   -8.2902   11.0911    1.3728 N   0  0  0  0  0
   -7.0464   11.8595    3.0286 N   0  0  0  0  0
   -1.9562    6.6803   -2.4468 C   0  0  0  0  0
   -2.9518    6.6489   -3.4135 C   0  0  0  0  0
   -3.1440    7.7770   -4.2147 C   0  0  0  0  0
   -2.3568    8.9238   -4.0357 C   0  0  0  0  0
   -1.3605    8.9552   -3.0590 C   0  0  0  0  0
   -1.1630    7.8247   -2.2828 C   0  0  0  0  0
    0.8128    8.0351   -1.4236 H   0  0  0  0  0
   -0.5451    8.1171   -0.2565 H   0  0  0  0  0
    0.5763    5.7170   -1.7640 H   0  0  0  0  0
    0.1685    5.7961   -0.0548 H   0  0  0  0  0
   -2.4794    6.6681    0.2876 H   0  0  0  0  0
   -3.5841    5.6300   -0.5984 H   0  0  0  0  0
   -1.3048    4.6506    1.2133 H   0  0  0  0  0
   -2.9883    4.6415    1.6146 H   0  0  0  0  0
   -1.4108    2.1245   -1.3617 H   0  0  0  0  0
   -0.3990    3.2287   -0.4386 H   0  0  0  0  0
   -0.7711    4.0820   -2.7647 H   0  0  0  0  0
   -2.5072    3.9762   -2.5272 H   0  0  0  0  0
   -5.3171    1.7042    0.7848 H   0  0  0  0  0
   -3.9025    3.4164    2.8688 H   0  0  0  0  0
   -3.7767    1.6974    2.6798 H   0  0  0  0  0
   -5.7421    4.4206    3.9998 H   0  0  0  0  0
   -7.5385    5.4127    5.3597 H   0  0  0  0  0
   -9.6683    5.1748    6.5759 H   0  0  0  0  0
  -10.8173    2.9769    6.6633 H   0  0  0  0  0
   -9.8381    1.0189    5.5299 H   0  0  0  0  0
   -8.0257    0.0205    4.1372 H   0  0  0  0  0
   -5.9420    0.2658    2.8731 H   0  0  0  0  0
   -6.3760    6.4108   -0.5023 H   0  0  0  0  0
   -8.1400    4.6851   -1.1812 H   0  0  0  0  0
   -8.0802    5.7814    1.9951 H   0  0  0  0  0
   -8.7520    6.6291    0.6046 H   0  0  0  0  0
   -7.0277    8.4155    0.8263 H   0  0  0  0  0
   -6.3191    7.5931    2.2055 H   0  0  0  0  0
   -8.4724    7.8018    3.4583 H   0  0  0  0  0
   -9.1897    8.6751    2.1216 H   0  0  0  0  0
   -8.9769   10.4184    1.0611 H   0  0  0  0  0
   -8.6845   12.0248    1.3972 H   0  0  0  0  0
   -6.4513   11.5816    3.8039 H   0  0  0  0  0
   -6.5032   12.3426    2.3236 H   0  0  0  0  0
   -3.5793    5.7741   -3.5517 H   0  0  0  0  0
   -3.9151    7.7687   -4.9813 H   0  0  0  0  0
   -2.5265    9.7957   -4.6626 H   0  0  0  0  0
   -0.7568    9.8456   -2.9159 H   0  0  0  0  0
  1  2  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  2  3  1  0  0  0
  2 45  1  0  0  0
  2 46  1  0  0  0
  3  4  1  0  0  0
  3  8  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 47  1  0  0  0
  4 48  1  0  0  0
  5  6  1  0  0  0
  5 49  1  0  0  0
  5 50  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  1  0  0  0
  7 51  1  0  0  0
  7 52  1  0  0  0
  8 53  1  0  0  0
  8 54  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 23  1  0  0  0
 11 12  1  0  0  0
 11 55  1  0  0  0
 12 13  1  0  0  0
 12 56  1  0  0  0
 12 57  1  0  0  0
 13 22  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 58  1  0  0  0
 15 20  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 59  1  0  0  0
 17 18  2  0  0  0
 17 60  1  0  0  0
 18 19  1  0  0  0
 18 61  1  0  0  0
 19 20  2  0  0  0
 19 62  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 63  1  0  0  0
 22 64  1  0  0  0
 23 28  1  0  0  0
 23 24  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  1  0  0  0
 26 30  1  0  0  0
 26 65  1  0  0  0
 27 28  1  0  0  0
 27 66  1  0  0  0
 28 29  2  0  0  0
 30 31  1  0  0  0
 30 67  1  0  0  0
 30 68  1  0  0  0
 31 32  1  0  0  0
 31 69  1  0  0  0
 31 70  1  0  0  0
 32 33  1  0  0  0
 32 71  1  0  0  0
 32 72  1  0  0  0
 33 34  2  0  0  0
 34 36  1  0  0  0
 34 35  1  0  0  0
 35 73  1  0  0  0
 35 74  1  0  0  0
 36 75  1  0  0  0
 36 76  1  0  0  0
 37 42  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 38 77  1  0  0  0
 39 40  2  0  0  0
 39 78  1  0  0  0
 40 41  1  0  0  0
 40 79  1  0  0  0
 41 42  2  0  0  0
 41 80  1  0  0  0
M  END

>  <Chemical Name>
CID 44309036

>  <PubChem CID>
44309036

>  <Formula>
C33H38N6O3

>  <Molecular Weight>
566.706000

>  <IUPAC Name>
2-[3-[(4R)-1-[(2R)-3-naphthalen-2-yl-1-oxo-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropan-2-yl]-2,5-dioxoimidazolidin-4-yl]propyl]guanidine

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CC2(CCN(CC2)C(=O)C(CC3=CC4=CC=CC=C4C=C3)N5C(=O)C(NC5=O)CCCN=C(N)N)C6=CC=CC=C61

>  <Isomeric SMILES>
C1CC2(CCN(CC2)C(=O)[C@@H](CC3=CC4=CC=CC=C4C=C3)N5C(=O)[C@H](NC5=O)CCCN=C(N)N)C6=CC=CC=C61

>  <InChI Std. ID>
InChI=1S/C33H38N6O3/c34-31(35)36-17-5-10-27-29(40)39(32(42)37-27)28(21-22-11-12-23-6-1-2-8-25(23)20-22)30(41)38-18-15-33(16-19-38)14-13-24-7-3-4-9-26(24)33/h1-4,6-9,11-12,20,27-28H,5,10,13-19,21H2,(H,37,42)(H4,34,35,36)/t27-,28-/m1/s1

>  <InChI Key>
DFOXHMIEIXQOGI-VSGBNLITSA-N

