24850915
  -OEChem-05052412152D

 40 41  0     1  0  0  0  0  0999 V2000
    2.5896   -2.7682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9464    2.3934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9076   -0.1939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6271    0.6910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3592    0.6910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0290    1.1910    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1155    0.7842    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9245    2.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4464    1.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8951    0.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9565   -0.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7611    1.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7486   -1.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7611    2.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976   -1.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6271    2.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4932    1.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4932    2.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5490    1.5287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5973    0.3941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5445    2.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9893    2.8021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9448    1.8918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0315    1.0666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4966    0.2160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2936    0.2160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6942    2.9598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3683   -0.6088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8702    0.1111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3369   -0.4813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8349   -2.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3682   -1.5027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2242    2.5010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7113   -1.1761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1779   -1.7684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6271    3.3110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0301    2.5010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8961    1.0010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3592    0.0710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 38  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 27  1  0  0  0  0
  7  3  1  1  0  0  0
  3 11  1  0  0  0  0
  3 28  1  0  0  0  0
  4 12  2  0  0  0  0
  4 17  1  0  0  0  0
  5 17  1  0  0  0  0
  5 39  1  0  0  0  0
  5 40  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  6  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  2  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 18  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  2  0  0  0  0
 18 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24850915

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
239

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzoAAAAAAAAAAAAAAAAAAAAWAAAAAsAAAAAAAAAAABgAAAHgAQCAAADSjhlgYxsJLIEgCgASZiZACCgCkhAiAImKA4ZJiIcOLA0ZGUYAhikALIyCcQgMAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[[(3R,4S)-4-[(6-amino-2-pyridyl)methyl]pyrrolidin-3-yl]amino]propan-1-ol

> <PUBCHEM_IUPAC_CAS_NAME>
3-[[(3R,4S)-4-[(6-amino-2-pyridinyl)methyl]-3-pyrrolidinyl]amino]-1-propanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[[(3<I>R</I>,4<I>S</I>)-4-[(6-aminopyridin-2-yl)methyl]pyrrolidin-3-yl]amino]propan-1-ol

> <PUBCHEM_IUPAC_NAME>
3-[[(3R,4S)-4-[(6-aminopyridin-2-yl)methyl]pyrrolidin-3-yl]amino]propan-1-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[[(3R,4S)-4-[(6-azanylpyridin-2-yl)methyl]pyrrolidin-3-yl]amino]propan-1-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[[(3R,4S)-4-[(6-amino-2-pyridyl)methyl]pyrrolidin-3-yl]amino]propan-1-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H22N4O/c14-13-4-1-3-11(17-13)7-10-8-15-9-12(10)16-5-2-6-18/h1,3-4,10,12,15-16,18H,2,5-9H2,(H2,14,17)/t10-,12-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SJAGNBCHAAJNEQ-JQWIXIFHSA-N

> <PUBCHEM_XLOGP3_AA>
0.3

> <PUBCHEM_EXACT_MASS>
250.17936134

> <PUBCHEM_MOLECULAR_FORMULA>
C13H22N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
250.34

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(CN1)NCCCO)CC2=NC(=CC=C2)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@@H]([C@H](CN1)NCCCO)CC2=NC(=CC=C2)N

> <PUBCHEM_CACTVS_TPSA>
83.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
250.17936134

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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  14  8
14  16  8
16  18  8
17  18  8
7  3  5
4  12  8
4  17  8
6  10  6

$$$$