146152611
  -OEChem-06142410212D

 35 37  0     0  0  0  0  0  0999 V2000
    2.0000   -3.0236    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -2.8284    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1871    0.4759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2271    3.0236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4828    2.3558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335   -0.0621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4333    2.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1226    1.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4118    2.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441    0.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0796    1.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550   -0.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -1.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0582    1.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -2.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0367    1.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1432    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7364    1.0072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9382    2.5790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1805    2.8266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1236    1.5080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5303    0.9757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5533    1.1794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3109    0.9318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2475   -0.5236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7479   -2.0236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.6436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.2136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6433    2.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 31  1  0  0  0  0
  7 16  1  0  0  0  0
  7 21  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  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 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 15  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  2  0  0  0  0
 15 22  3  0  0  0  0
 16 17  2  0  0  0  0
 17 19  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  2  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152611

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
511

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzoABEAAAAAAAAAAAAEAAAASAAAAAsAAAAAAAAAFgB+AAAHgYYAAAADArF3iS9wbLIEAjuGzV3VAiDoKA1DTBA2L0oRtgIIPrh15HEIYxglgDoyccYiECMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-6-chloro-thieno[3,2-b]pyridine-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-6-chloro-3-thieno[3,2-b]pyridinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-6-chlorothieno[3,2-b]pyridine-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-6-chlorothieno[3,2-b]pyridine-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-6-chloranyl-thieno[3,2-b]pyridine-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-6-chloro-thieno[3,2-b]pyridine-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H13ClN4OS/c1-2-3-4-15(19-20-15)5-6-17-14(21)11-9-22-12-7-10(16)8-18-13(11)12/h1,7-9H,3-6H2,(H,17,21)

> <PUBCHEM_IUPAC_INCHIKEY>
LZBMEAOMNUPVFB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
332.0498599

> <PUBCHEM_MOLECULAR_FORMULA>
C15H13ClN4OS

> <PUBCHEM_MOLECULAR_WEIGHT>
332.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCNC(=O)C2=CSC3=C2N=CC(=C3)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCNC(=O)C2=CSC3=C2N=CC(=C3)Cl

> <PUBCHEM_CACTVS_TPSA>
95

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
332.0498599

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
14  16  8
14  18  8
16  17  8
17  19  8
19  20  8
2  17  8
2  18  8
20  21  8
7  16  8
7  21  8

$$$$
