146149832
  -OEChem-06142410202D

 43 45  0     0  0  0  0  0  0999 V2000
    2.0000    1.6997    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7000    1.3991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6443   -1.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5497    0.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5715    0.6518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2353   -0.2482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230    0.1119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8805   -0.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9295   -0.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6237   -0.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1863    0.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4158   -1.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921    0.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    0.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1589   -2.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -0.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320   -0.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9021   -3.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0510   -2.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4409   -0.9900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2205   -1.1557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1985   -1.2007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9522   -0.4426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6749    0.4425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8952    0.6082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8409   -1.7143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0872   -2.4724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1064   -0.8547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5965   -1.3407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3628   -3.6997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    3.5097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.5097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.3197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4846   -2.8139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3032   -3.1281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6174   -2.3095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 15  2  0  0  0  0
  3 19  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  2  0  0  0  0
  4 10  1  0  0  0  0
  5 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 20  1  0  0  0  0
  8 19  2  0  0  0  0
  9 20  1  0  0  0  0
  9 24  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 17  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  2  0  0  0  0
 17 21  3  0  0  0  0
 18 19  1  0  0  0  0
 18 36  1  0  0  0  0
 20 22  2  0  0  0  0
 21 37  1  0  0  0  0
 22 23  1  0  0  0  0
 23 25  2  0  0  0  0
 23 38  1  0  0  0  0
 24 25  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149832

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
585

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAEAAAAWAAAAAsAAAAAAAAAAAB4AAAHgIYAAAACArBliY/tJLIFADqGTd3dAiSjCk3JyAd2KG+btiMZvLF//vUtShunhrI6ac2AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(3-chloro-2-pyridyl)-5-methoxy-pyrazole-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-2-(3-chloro-2-pyridinyl)-5-methoxy-3-pyrazolecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(3-chloropyridin-2-yl)-5-methoxypyrazole-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(3-chloropyridin-2-yl)-5-methoxypyrazole-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-2-(3-chloranylpyridin-2-yl)-5-methoxy-pyrazole-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(3-chloro-2-pyridyl)-5-methoxy-pyrazole-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H17ClN6O2/c1-3-4-7-17(22-23-17)8-10-20-16(25)13-11-14(26-2)21-24(13)15-12(18)6-5-9-19-15/h1,5-6,9,11H,4,7-8,10H2,2H3,(H,20,25)

> <PUBCHEM_IUPAC_INCHIKEY>
HADFMTWAEWKDRT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
372.1101515

> <PUBCHEM_MOLECULAR_FORMULA>
C17H17ClN6O2

> <PUBCHEM_MOLECULAR_WEIGHT>
372.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=NN(C(=C1)C(=O)NCCC2(N=N2)CCC#C)C3=C(C=CC=N3)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=NN(C(=C1)C(=O)NCCC2(N=N2)CCC#C)C3=C(C=CC=N3)Cl

> <PUBCHEM_CACTVS_TPSA>
93.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
372.1101515

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
16  18  8
18  19  8
20  22  8
22  23  8
23  25  8
24  25  8
7  16  8
7  8  8
8  19  8
9  20  8
9  24  8

$$$$
