66004
  -OEChem-10191521222D

 48 50  0     1  0  0  0  0  0999 V2000
   10.6603   -0.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.2327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.2327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7942    1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4202    1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4202   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263    1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263    0.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5822    1.8153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1836    1.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588    2.2076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617    2.2076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297   -0.7423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267   -0.7423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.8527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -0.7423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -0.7423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    0.7076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    0.7076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.7423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.7423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4131    2.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4131   -0.9220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.1597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.8499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -2.2423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -2.2423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8620    1.5656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    0.3153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.3750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8620   -0.1002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  2 30  1  0  0  0  0
  3 14  1  0  0  0  0
  3 19  1  0  0  0  0
  3 39  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 48  1  0  0  0  0
  5 19  2  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  1  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  2  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 20  1  0  0  0  0
 15 37  1  0  0  0  0
 16 22  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 20 22  2  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66004

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
361

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAAAAAAA0QIAAAAAAAACRAAAAHgAQAAAADBThmAYxBoLABACgAiBCJAACCAEgIAAJiIAOCIiOJiKE+RqHOCCs0BOYqAeQwKAOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[[(2R)-chroman-2-yl]methyl]-N'-(1,4,5,6-tetrahydropyrimidin-2-yl)propane-1,3-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
N-[[(2R)-3,4-dihydro-2H-1-benzopyran-2-yl]methyl]-N'-(1,4,5,6-tetrahydropyrimidin-2-yl)propane-1,3-diamine

> <PUBCHEM_IUPAC_NAME>
N-[[(2R)-3,4-dihydro-2H-chromen-2-yl]methyl]-N'-(1,4,5,6-tetrahydropyrimidin-2-yl)propane-1,3-diamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[[(2R)-3,4-dihydro-2H-chromen-2-yl]methyl]-N'-(1,4,5,6-tetrahydropyrimidin-2-yl)propane-1,3-diamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2R)-chroman-2-yl]methyl-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H26N4O/c1-2-6-16-14(5-1)7-8-15(22-16)13-18-9-3-10-19-17-20-11-4-12-21-17/h1-2,5-6,15,18H,3-4,7-13H2,(H2,19,20,21)/t15-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QVSXOXCYXPQXMF-OAHLLOKOSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
302.210661

> <PUBCHEM_MOLECULAR_FORMULA>
C17H26N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
302.41454

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CNC(=NC1)NCCCNCC2CCC3=CC=CC=C3O2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CNC(=NC1)NCCCNC[C@H]2CCC3=CC=CC=C3O2

> <PUBCHEM_CACTVS_TPSA>
57.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
302.210661

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
10  15  8
11  16  8
15  20  8
16  22  8
20  22  8
6  9  5

$$$$