25803
  -OEChem-05112423562D

 56 57  0     1  0  0  0  0  0999 V2000
    4.2690    2.4510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.4510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.9510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.9510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.5490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.4510    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5010    3.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010    3.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5490    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010    0.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5010    3.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5010    3.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010    5.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0010    4.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5010    5.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -5.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0836    3.5290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3934    3.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    1.0336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    0.3433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.1690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.6410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5010    3.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8810    3.3170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5010    2.6970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456   -1.1567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471   -0.4664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3810    4.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8110    2.7800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1910    5.5860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6210    4.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116   -2.6567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131   -1.9664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8110    5.5860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905   -3.4414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -4.1316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776   -4.1567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791   -3.4664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2471   -5.0490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -5.6690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4871   -5.0490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.1690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 16  1  0  0  0  0
  2 28  1  0  0  0  0
  3 14  2  0  0  0  0
  4 21  1  0  0  0  0
  4 25  1  0  0  0  0
  5 17  2  0  0  0  0
  6 28  2  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  1  0  0  0  0
  8 14  1  0  0  0  0
  8 17  1  0  0  0  0
  8 35  1  0  0  0  0
  9 28  1  0  0  0  0
  9 55  1  0  0  0  0
  9 56  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 18  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 21  1  0  0  0  0
 16 34  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 22  1  0  0  0  0
 19 41  1  0  0  0  0
 20 23  2  0  0  0  0
 20 42  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  2  0  0  0  0
 22 43  1  0  0  0  0
 23 24  1  0  0  0  0
 23 44  1  0  0  0  0
 24 47  1  0  0  0  0
 25 26  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 27  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 29  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25803

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
619

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgAQAAAADhThmAYzCIPABACIAiFSGAACAAAgAAAIiAEIAImLIDqI1RGPIAAuhyKaiAcYiMCPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[1-(butoxymethyl)-2-(5-ethyl-2,4,6-trioxo-5-phenyl-hexahydropyrimidin-1-yl)ethyl] carbamate

> <PUBCHEM_IUPAC_CAS_NAME>
carbamic acid [1-butoxy-3-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)propan-2-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[1-butoxy-3-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)propan-2-yl] carbamate

> <PUBCHEM_IUPAC_NAME>
[1-butoxy-3-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)propan-2-yl] carbamate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[1-butoxy-3-[5-ethyl-2,4,6-tris(oxidanylidene)-5-phenyl-1,3-diazinan-1-yl]propan-2-yl] carbamate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
carbamic acid [1-(butoxymethyl)-2-(5-ethyl-2,4,6-triketo-5-phenyl-hexahydropyrimidin-1-yl)ethyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H27N3O6/c1-3-5-11-28-13-15(29-18(21)26)12-23-17(25)20(4-2,16(24)22-19(23)27)14-9-7-6-8-10-14/h6-10,15H,3-5,11-13H2,1-2H3,(H2,21,26)(H,22,24,27)

> <PUBCHEM_IUPAC_INCHIKEY>
QHZQILHUJDRDAI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.3

> <PUBCHEM_EXACT_MASS>
405.18998559

> <PUBCHEM_MOLECULAR_FORMULA>
C20H27N3O6

> <PUBCHEM_MOLECULAR_WEIGHT>
405.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCOCC(CN1C(=O)C(C(=O)NC1=O)(CC)C2=CC=CC=C2)OC(=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCOCC(CN1C(=O)C(C(=O)NC1=O)(CC)C2=CC=CC=C2)OC(=O)N

> <PUBCHEM_CACTVS_TPSA>
128

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
405.18998559

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  3
13  19  8
13  20  8
16  15  3
19  22  8
20  23  8
22  24  8
23  24  8

$$$$