91801200
  -OEChem-09272320552D

 64 68  0     0  0  0  0  0  0999 V2000
    7.1371    2.4971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0031    0.9971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730   -0.5029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4050   -1.5029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0031   -0.0029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8692   -1.5029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730   -1.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5092   -2.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9819   -3.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8368   -2.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5092   -1.9857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9819   -2.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8368   -1.9857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8876   -3.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730   -3.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5390   -0.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4050   -0.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5390    0.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2711   -0.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4050    1.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2711    0.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1371    1.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2711   -2.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1371   -1.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0031    2.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8691    3.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5031    3.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5031    2.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1371   -0.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0031   -2.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8692   -0.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1016   -3.1340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8478   -3.9916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3444   -2.5952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1198   -2.0934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7212   -1.4031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6383   -1.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3885   -2.5206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6247   -1.4031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2262   -2.0934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5782   -4.4004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4127   -4.1927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3030   -3.7515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0430   -3.7515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5188   -3.0431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8068   -4.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1361   -0.1929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0021    1.3071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8080   -0.3129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4050    2.1171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2711   -2.6229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1791    2.9602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4061    3.8071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5591    4.0340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0400    4.1731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1931    4.4001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9662    3.5531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9662    1.8211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8131    1.5942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0401    2.4411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6002   -0.1929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0031   -2.6229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4061   -0.1929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 26  1  0  0  0  0
  2 23  2  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  3 48  1  0  0  0  0
  4 18  1  0  0  0  0
  4 24  2  0  0  0  0
  5 30  2  0  0  0  0
  5 32  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 33  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 34  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 49  1  0  0  0  0
 20 22  2  0  0  0  0
 20 50  1  0  0  0  0
 21 22  1  0  0  0  0
 21 51  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 52  1  0  0  0  0
 25 30  1  0  0  0  0
 25 31  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
 29 61  1  0  0  0  0
 30 62  1  0  0  0  0
 31 63  1  0  0  0  0
 32 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91801200

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
668

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8YMGDAAAAAAABwAAAHgAQAAAADczBmgQ/2JbIFACoAjT3bACCgCk1AqAJ2CEofNiIbrLA/dmWNQhs0API6ae82eOeCAAAQAAAACAQAASAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
tert-butyl 4-(1-adamantylamino)-3-(pyrimidin-5-ylmethyleneamino)benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-(1-adamantylamino)-3-(5-pyrimidinylmethylideneamino)benzoic acid tert-butyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>tert</I>-butyl 4-(1-adamantylamino)-3-(pyrimidin-5-ylmethylideneamino)benzoate

> <PUBCHEM_IUPAC_NAME>
tert-butyl 4-(1-adamantylamino)-3-(pyrimidin-5-ylmethylideneamino)benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
tert-butyl 4-(1-adamantylamino)-3-(pyrimidin-5-ylmethylideneamino)benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(1-adamantylamino)-3-(5-pyrimidylmethyleneamino)benzoic acid tert-butyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H32N4O2/c1-25(2,3)32-24(31)21-4-5-22(23(9-21)29-15-20-13-27-16-28-14-20)30-26-10-17-6-18(11-26)8-19(7-17)12-26/h4-5,9,13-19,30H,6-8,10-12H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
DFENTOUMMDWZAF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
432.25252628

> <PUBCHEM_MOLECULAR_FORMULA>
C26H32N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
432.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)OC(=O)C1=CC(=C(C=C1)NC23CC4CC(C2)CC(C4)C3)N=CC5=CN=CN=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)OC(=O)C1=CC(=C(C=C1)NC23CC4CC(C2)CC(C4)C3)N=CC5=CN=CN=C5

> <PUBCHEM_CACTVS_TPSA>
76.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
432.25252628

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
17  18  8
17  19  8
18  20  8
19  21  8
20  22  8
21  22  8
25  30  8
25  31  8
5  30  8
5  32  8
6  31  8
6  32  8

$$$$