44454306
  -OEChem-04182414512D

 62 66  0     1  0  0  0  0  0999 V2000
    8.1301   -3.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.9330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.9330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.0670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    4.0670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    4.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3981    4.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8981    4.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    3.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.5670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2641   -2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    2.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    3.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -3.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    2.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    4.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -3.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -3.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -4.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9597    4.5054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5058    3.4564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9807    4.2790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3730    5.3315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4231    5.3315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215   -0.3254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200   -1.0156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875   -1.8254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860   -2.5156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6626    0.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8656    0.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8656   -2.9080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6626   -2.9080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7407   -1.0407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3422   -0.3504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    0.7570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7081    0.5301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    1.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0881    1.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.4124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    4.7216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.3130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    2.2341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    3.8999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -4.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651   -2.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651   -3.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5101   -4.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -5.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7501   -4.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 31  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  3 20  1  0  0  0  0
  4 10  1  0  0  0  0
  4 17  2  0  0  0  0
 14  5  1  1  0  0  0
  5 17  1  0  0  0  0
  5 48  1  0  0  0  0
  6 10  2  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 11 14  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 15  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 16  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 21  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  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 24  2  0  0  0  0
 20 22  1  0  0  0  0
 20 25  2  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 28  2  0  0  0  0
 23 26  1  0  0  0  0
 23 52  1  0  0  0  0
 24 27  1  0  0  0  0
 24 53  1  0  0  0  0
 25 29  1  0  0  0  0
 25 54  1  0  0  0  0
 26 27  2  0  0  0  0
 26 55  1  0  0  0  0
 27 56  1  0  0  0  0
 28 30  1  0  0  0  0
 28 57  1  0  0  0  0
 29 30  2  0  0  0  0
 29 58  1  0  0  0  0
 30 59  1  0  0  0  0
 31 60  1  0  0  0  0
 31 61  1  0  0  0  0
 31 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44454306

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
564

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAGAAAAAAAAAA8eIEAAAAAAACx9AAAHgAQAAAADSzBnwYz9vfIFACgAyZiZACCiCkhIqAJmKA/bJiObqLE+duVNChs0BPY6CeQwAAOAAAAAAACEAAAAAAAAAQgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-cyclopropyl-N-[(1S)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-1-methyl-ethyl]quinazolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
2-cyclopropyl-N-[(2S)-1-[4-(2-methoxyphenyl)-1-piperazinyl]propan-2-yl]-4-quinazolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-cyclopropyl-<I>N</I>-[(2<I>S</I>)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-yl]quinazolin-4-amine

> <PUBCHEM_IUPAC_NAME>
2-cyclopropyl-N-[(2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-yl]quinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-cyclopropyl-N-[(2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-yl]quinazolin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2-cyclopropylquinazolin-4-yl)-[(1S)-2-[4-(2-methoxyphenyl)piperazino]-1-methyl-ethyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H31N5O/c1-18(17-29-13-15-30(16-14-29)22-9-5-6-10-23(22)31-2)26-25-20-7-3-4-8-21(20)27-24(28-25)19-11-12-19/h3-10,18-19H,11-17H2,1-2H3,(H,26,27,28)/t18-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DVJBHFKQRUZCLO-SFHVURJKSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
417.25286063

> <PUBCHEM_MOLECULAR_FORMULA>
C25H31N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
417.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CN1CCN(CC1)C2=CC=CC=C2OC)NC3=NC(=NC4=CC=CC=C43)C5CC5

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H](CN1CCN(CC1)C2=CC=CC=C2OC)NC3=NC(=NC4=CC=CC=C43)C5CC5

> <PUBCHEM_CACTVS_TPSA>
53.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
417.25286063

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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
18  19  8
18  23  8
19  24  8
20  22  8
20  25  8
22  28  8
23  26  8
24  27  8
25  29  8
26  27  8
28  30  8
29  30  8
4  10  8
4  17  8
14  5  5
6  10  8
6  19  8

$$$$