51882039
  -OEChem-04162401562D

 51 52  0     1  0  0  0  0  0999 V2000
    6.3301    0.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7500    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8660    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7320    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    4.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    4.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    3.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    5.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    5.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    4.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    4.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    3.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3 12  1  0  0  0  0
  3 14  1  0  0  0  0
  3 41  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 42  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  1  0  0  0
  5 23  1  0  0  0  0
  6  9  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  6  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 15 16  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 17  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  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
 18 47  1  0  0  0  0
 19 21  2  0  0  0  0
 19 48  1  0  0  0  0
 20 22  2  0  0  0  0
 20 49  1  0  0  0  0
 21 22  1  0  0  0  0
 21 50  1  0  0  0  0
 22 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51882039

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
328

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7AABAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHAQQAAAADCjBGAQzAIPAAACEAiBCAAACAAAgAAkIiIAIAIiIYCKAkRGUIAAokAKIiAcQgIAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(2S)-2-[(2S)-2-methyl-1-piperidyl]propyl]-3-(2-phenylethyl)thiourea

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(2S)-2-[(2S)-2-methyl-1-piperidinyl]propyl]-3-(2-phenylethyl)thiourea

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[(2<I>S</I>)-2-[(2<I>S</I>)-2-methylpiperidin-1-yl]propyl]-3-(2-phenylethyl)thiourea

> <PUBCHEM_IUPAC_NAME>
1-[(2S)-2-[(2S)-2-methylpiperidin-1-yl]propyl]-3-(2-phenylethyl)thiourea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[(2S)-2-[(2S)-2-methylpiperidin-1-yl]propyl]-3-(2-phenylethyl)thiourea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[(2S)-2-[(2S)-2-methylpiperidino]propyl]-3-phenethyl-thiourea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H29N3S/c1-15-8-6-7-13-21(15)16(2)14-20-18(22)19-12-11-17-9-4-3-5-10-17/h3-5,9-10,15-16H,6-8,11-14H2,1-2H3,(H2,19,20,22)/t15-,16-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CHKMZPFQMBKFDN-HOTGVXAUSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
319.20821911

> <PUBCHEM_MOLECULAR_FORMULA>
C18H29N3S

> <PUBCHEM_MOLECULAR_WEIGHT>
319.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCCCN1C(C)CNC(=S)NCCC2=CC=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1CCCCN1[C@@H](C)CNC(=S)NCCC2=CC=CC=C2

> <PUBCHEM_CACTVS_TPSA>
59.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
319.20821911

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
17  18  8
17  19  8
18  20  8
19  21  8
20  22  8
21  22  8
5  11  5
8  13  6

$$$$