67136197
  -OEChem-04262419472D

 48 50  0     1  0  0  0  0  0999 V2000
    2.3145   -3.0180    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2352    5.9420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7957    5.1905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6235    0.7604    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.1235   -1.4302    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.9325   -3.0180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646    4.2148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6235   -3.9691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6235    0.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2470   -0.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0245   -0.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2225   -0.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0574    1.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4940    2.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1235   -2.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9279    3.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6235   -3.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2113   -4.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7985    5.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8045   -5.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2058   -4.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3923   -6.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7936   -5.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3868   -6.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7614    1.3649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0649    1.0294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8056   -0.2904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6335    0.4633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6134    0.4633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4414   -0.2904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1624   -1.6008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6445   -0.9963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6025   -0.9963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0846   -1.6008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5608    1.2995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5012    2.0943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9906    2.8495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0502    2.0547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4313    3.0267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3718    3.8215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7464    4.1685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1879   -5.7564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4580   -4.1072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1402   -7.0670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4102   -5.4178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7513   -6.8977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5042    6.5006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
  2 20  1  0  0  0  0
  2 48  1  0  0  0  0
  3 20  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 16  1  0  0  0  0
  6 16  2  0  0  0  0
  6 18  1  0  0  0  0
  7 17  1  0  0  0  0
  7 20  1  0  0  0  0
  7 42  1  0  0  0  0
  8 18  2  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
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 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
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 11 31  1  0  0  0  0
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 15 17  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 43  1  0  0  0  0
 22 24  2  0  0  0  0
 22 44  1  0  0  0  0
 23 25  2  0  0  0  0
 23 45  1  0  0  0  0
 24 25  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67136197

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
422

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAAAAAAWAAAAAwAAAABYAAAAABwAAAHgQQSAAADADBGwQxGIfIEgCsAiJiPACC0AkgAKgJiKAoBJmIaKKA2RGUIAholgKIiAcQgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propylcarbamic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propylcarbamic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propylcarbamic acid

> <PUBCHEM_IUPAC_NAME>
3-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propylcarbamic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propylcarbamic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propylcarbamic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H23N5O2S/c23-17(24)18-8-4-9-21-10-5-11-22(13-12-21)16-19-15(20-25-16)14-6-2-1-3-7-14/h1-3,6-7,18H,4-5,8-13H2,(H,23,24)

> <PUBCHEM_IUPAC_INCHIKEY>
WQPLNEFTUSBGSZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.5

> <PUBCHEM_EXACT_MASS>
361.15724617

> <PUBCHEM_MOLECULAR_FORMULA>
C17H23N5O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
361.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCN(C1)C2=NC(=NS2)C3=CC=CC=C3)CCCNC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCN(C1)C2=NC(=NS2)C3=CC=CC=C3)CCCNC(=O)O

> <PUBCHEM_CACTVS_TPSA>
110

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
361.15724617

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
1  16  8
1  8  8
19  21  8
19  22  8
21  23  8
22  24  8
23  25  8
24  25  8
6  16  8
6  18  8
8  18  8

$$$$