4117983
  -OEChem-05241304162D

 64 67  0     0  0  0  0  0  0999 V2000
    9.4317   -5.6740    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3044    0.4924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1294    4.8477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355   -2.6740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7355   -0.4833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3695   -4.1740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8650    1.2439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355   -5.6740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1365   -2.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3590   -1.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3346   -2.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7355   -0.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -1.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355   -3.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1016   -4.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3016    0.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9676   -3.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1016   -5.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3695   -5.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8336   -4.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9676   -5.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311    2.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5035   -5.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8336   -5.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6996   -3.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6996   -5.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5657   -4.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9944    2.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339    2.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5657   -5.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5605    3.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5633    3.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6928    5.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2745   -2.8446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7456   -0.7804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7146   -2.2401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1966   -2.8446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2941   -0.2143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5976    0.1211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7255   -0.7804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5534   -1.5342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3661   -3.1990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5691   -3.1990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4832    1.1975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6576   -6.2109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5045   -5.9840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2776   -5.1370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1935   -5.1370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9666   -5.9840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8135   -6.2109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2967   -5.4840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6996   -3.0540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6996   -6.2940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1026   -3.8640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6127    2.9247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0846    1.7073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9098    4.3843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3817    3.1669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2050    5.3247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0420    6.1862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1805    6.0232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 16  2  0  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 16  1  0  0  0  0
  6 14  2  0  0  0  0
  6 19  1  0  0  0  0
  7 16  1  0  0  0  0
  7 22  1  0  0  0  0
  7 47  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  2  0  0  0  0
  9 10  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 13  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 41  1  0  0  0  0
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 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
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 17 20  1  0  0  0  0
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 17 46  1  0  0  0  0
 18 21  1  0  0  0  0
 19 23  1  0  0  0  0
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 22 28  2  0  0  0  0
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 25 27  2  0  0  0  0
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 26 56  1  0  0  0  0
 27 30  1  0  0  0  0
 27 57  1  0  0  0  0
 28 31  1  0  0  0  0
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 29 32  2  0  0  0  0
 29 59  1  0  0  0  0
 31 33  2  0  0  0  0
 31 60  1  0  0  0  0
 32 33  1  0  0  0  0
 32 61  1  0  0  0  0
 34 62  1  0  0  0  0
 34 63  1  0  0  0  0
 34 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4117983

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
639

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAAAAAAAAAAAA8YIAABYAAAAAB0AAAHgIQAAAADA7BnyYz9pfIFACoAyZidACCiCkhJ6AJmCA+bpiMbiLF+9uUNChs1hPI6CewwMAOBEAAAAAAAAAIgAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[5-[(4-chlorophenyl)methyl]-2,6-dimethyl-pyrimidin-4-yl]-N-(4-methoxyphenyl)-1,4-diazepane-1-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-[5-[(4-chlorophenyl)methyl]-2,6-dimethyl-4-pyrimidinyl]-N-(4-methoxyphenyl)-1,4-diazepane-1-carboxamide

> <PUBCHEM_IUPAC_NAME>
4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-N-(4-methoxyphenyl)-1,4-diazepane-1-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[5-[(4-chlorophenyl)methyl]-2,6-dimethyl-pyrimidin-4-yl]-N-(4-methoxyphenyl)-1,4-diazepane-1-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[5-(4-chlorobenzyl)-2,6-dimethyl-pyrimidin-4-yl]-N-(4-methoxyphenyl)-1,4-diazepane-1-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H30ClN5O2/c1-18-24(17-20-5-7-21(27)8-6-20)25(29-19(2)28-18)31-13-4-14-32(16-15-31)26(33)30-22-9-11-23(34-3)12-10-22/h5-12H,4,13-17H2,1-3H3,(H,30,33)

> <PUBCHEM_IUPAC_INCHIKEY>
JGEFDHNSJSDJPS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
479.208803

> <PUBCHEM_MOLECULAR_FORMULA>
C26H30ClN5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
480.0017

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=NC(=N1)C)N2CCCN(CC2)C(=O)NC3=CC=C(C=C3)OC)CC4=CC=C(C=C4)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=NC(=N1)C)N2CCCN(CC2)C(=O)NC3=CC=C(C=C3)OC)CC4=CC=C(C=C4)Cl

> <PUBCHEM_CACTVS_TPSA>
70.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
479.208803

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  15  8
15  18  8
20  24  8
20  25  8
22  28  8
22  29  8
24  26  8
25  27  8
26  30  8
27  30  8
28  31  8
29  32  8
31  33  8
32  33  8
6  14  8
6  19  8
8  18  8
8  19  8

$$$$