146137916
  -OEChem-06142410192D

 50 53  0     1  0  0  0  0  0999 V2000
   10.1307   -2.9691    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.1307   -3.9691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0818   -3.2781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3354    1.4958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6308   -0.4303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4398    0.1575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8707   -0.1515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8131   -0.1744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7913   -0.3823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7185    1.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6321    2.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8231    2.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6308   -1.4303    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.4398   -2.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8217   -2.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1307    1.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1308   -2.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8217    0.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1308    1.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4823    0.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4333    0.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1765    0.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7391    1.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1275    0.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9470    2.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2039    2.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608    3.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1087    1.4358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9788    1.8103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0781    2.7550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0949    3.4694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2271    3.0830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1832   -1.1488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0062   -2.2702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7498   -1.4811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5117   -1.4811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2553   -2.2702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5243   -3.0980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1956   -3.5857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7663    1.6102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7418   -0.7580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9219    1.2594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1423    1.4252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6879   -0.1731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4676   -0.3388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1643    1.4701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106    0.7121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5219    1.9837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2756    2.7418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.9691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1 14  1  0  0  0  0
  1 17  1  0  0  0  0
  4 24  2  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 18  1  0  0  0  0
  6 16  2  0  0  0  0
  7 18  1  0  0  0  0
  7 24  1  0  0  0  0
  7 41  1  0  0  0  0
  8  9  2  0  0  0  0
  8 20  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  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 15  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 19  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  2  0  0  0  0
 19 40  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 24  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 25  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 25 26  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 27  3  0  0  0  0
 27 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146137916

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
771

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAGCAAAWJAAAAAAAAAAAAAAAABgAAAHgQYAAAADSjF1gSxsJLIAArqGSdydHjQBAMhghAVWCE4ZBiAIBJg2cCEhAh4nQLoSAMciACMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[5-cyclopropyl-2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-[5-cyclopropyl-2-(1,1-dioxo-3-thiolanyl)-3-pyrazolyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-<I>N</I>-[5-cyclopropyl-2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]propanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[5-cyclopropyl-2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-[1,1-bis(oxidanylidene)thiolan-3-yl]-5-cyclopropyl-pyrazol-3-yl]-3-(3-but-3-ynyl-1,2-diazirin-3-yl)propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[5-cyclopropyl-2-(1,1-diketothiolan-3-yl)pyrazol-3-yl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H23N5O3S/c1-2-3-8-18(21-22-18)9-6-17(24)19-16-11-15(13-4-5-13)20-23(16)14-7-10-27(25,26)12-14/h1,11,13-14H,3-10,12H2,(H,19,24)

> <PUBCHEM_IUPAC_INCHIKEY>
YHQAGIVNOYGWCY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.9

> <PUBCHEM_EXACT_MASS>
389.15216079

> <PUBCHEM_MOLECULAR_FORMULA>
C18H23N5O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
389.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCC(=O)NC2=CC(=NN2C3CCS(=O)(=O)C3)C4CC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCC(=O)NC2=CC(=NN2C3CCS(=O)(=O)C3)C4CC4

> <PUBCHEM_CACTVS_TPSA>
114

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
389.15216079

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
16  19  8
18  19  8
13  5  3
5  18  8
5  6  8
6  16  8

$$$$
