46903638
  -OEChem-05082413052D

 59 62  0     0  0  0  0  0  0999 V2000
    8.9282   -1.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.7327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.2673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.7673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    3.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    4.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    4.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    5.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    4.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4202    4.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    6.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    5.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4202    6.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263    4.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263    5.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162    1.8153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176    1.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063    1.1501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048    1.8403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8723    2.6501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2708    3.3403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403   -0.3499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    0.3403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573    3.0427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573    4.4227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4131    3.5780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    6.8527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573    6.0427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4131    6.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.8527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8620    4.3998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8620    6.0656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    0.0427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -1.4573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -4.8499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -4.1597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.6473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -6.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.4573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -6.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0  0  0  0
  2 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 26  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 42  1  0  0  0  0
  5 11  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 21  1  0  0  0  0
  6 25  2  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 52  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 12  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 19  2  0  0  0  0
 15 18  1  0  0  0  0
 15 43  1  0  0  0  0
 16 22  1  0  0  0  0
 16 44  1  0  0  0  0
 17 18  2  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 23  1  0  0  0  0
 19 47  1  0  0  0  0
 20 24  2  0  0  0  0
 20 48  1  0  0  0  0
 22 23  2  0  0  0  0
 22 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 25  1  0  0  0  0
 24 51  1  0  0  0  0
 27 28  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 55  1  0  0  0  0
 30 32  2  0  0  0  0
 30 56  1  0  0  0  0
 31 33  2  0  0  0  0
 31 57  1  0  0  0  0
 32 33  1  0  0  0  0
 32 58  1  0  0  0  0
 33 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46903638

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
716

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAAwYMEAAAAAAADBVAAAHgAQAAAADADhmAYxCMPABACoAiJmfACCAAEgAgAJiIAYDJmIJiKA8RmMMAhk1gOIqAeQwOAOgAACAAAQAAAAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
benzyl N-[1-[3-(1-naphthylmethylamino)propyl]-2-oxo-pyrimidin-4-yl]carbamate

> <PUBCHEM_IUPAC_CAS_NAME>
N-[1-[3-(1-naphthalenylmethylamino)propyl]-2-oxo-4-pyrimidinyl]carbamic acid (phenylmethyl) ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
benzyl <I>N</I>-[1-[3-(naphthalen-1-ylmethylamino)propyl]-2-oxopyrimidin-4-yl]carbamate

> <PUBCHEM_IUPAC_NAME>
benzyl N-[1-[3-(naphthalen-1-ylmethylamino)propyl]-2-oxopyrimidin-4-yl]carbamate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(phenylmethyl) N-[1-[3-(naphthalen-1-ylmethylamino)propyl]-2-oxidanylidene-pyrimidin-4-yl]carbamate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-keto-1-[3-(1-naphthylmethylamino)propyl]pyrimidin-4-yl]carbamic acid benzyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H26N4O3/c31-25-28-24(29-26(32)33-19-20-8-2-1-3-9-20)14-17-30(25)16-7-15-27-18-22-12-6-11-21-10-4-5-13-23(21)22/h1-6,8-14,17,27H,7,15-16,18-19H2,(H,28,29,31,32)

> <PUBCHEM_IUPAC_INCHIKEY>
VLQXMDXJYOSLIH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
442.20049070

> <PUBCHEM_MOLECULAR_FORMULA>
C26H26N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
442.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)COC(=O)NC2=NC(=O)N(C=C2)CCCNCC3=CC=CC4=CC=CC=C43

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)COC(=O)NC2=NC(=O)N(C=C2)CCCNCC3=CC=CC4=CC=CC=C43

> <PUBCHEM_CACTVS_TPSA>
83

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
442.20049070

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
12  13  8
12  15  8
13  14  8
13  16  8
14  17  8
14  19  8
15  18  8
16  22  8
17  18  8
19  23  8
20  24  8
22  23  8
24  25  8
28  29  8
28  30  8
29  31  8
30  32  8
31  33  8
32  33  8
5  20  8
5  21  8
6  21  8
6  25  8

$$$$