146152615
  -OEChem-06142410212D

 35 37  0     0  0  0  0  0  0999 V2000
    4.9889    3.7442    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.1842    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    2.8549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279    0.7569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    1.2569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.1229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    0.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    0.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -0.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    1.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -2.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    2.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2619   -3.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6793    0.0448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3695   -0.3537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2368   -1.0077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2368   -0.2106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3445    1.3349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6542    1.7335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7869   -1.0767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7869   -1.8737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    0.5860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.6089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.7989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5719   -3.7442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.1789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 14  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 18  1  0  0  0  0
  7 22  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  2  0  0  0  0
 15 21  3  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 32  1  0  0  0  0
 20 22  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152615

> <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+AAAHgYYAAAADArB2iQ9gdLIEAjuGjF3VAiD0KB1DjgI2LE4ZtgIIPLh15GEIQhglgDozQcYiQCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
MBROLWILMNBMJA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <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=C(C3=C(S2)N=CC=C3)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCNC(=O)C2=C(C3=C(S2)N=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
16  17  8
17  18  8
17  19  8
19  20  8
2  14  8
2  18  8
20  22  8
7  18  8
7  22  8

$$$$
