166416472
  -OEChem-06142410242D

 38 40  0     0  0  0  0  0  0999 V2000
   10.7185    3.8736    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.4398    2.1136    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.6628    1.2252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7913    0.4778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8131    0.2699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1275   -0.4221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1307   -1.0131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4823   -0.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4333   -0.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7391   -1.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1765   -0.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9470   -2.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8707    0.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8217   -0.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6308    0.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2039   -2.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1308   -1.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4398   -0.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6308    1.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8217    2.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608   -3.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1308    3.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1307    3.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1423   -1.3297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9219   -1.1640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106   -0.6166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1643   -1.3746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4676    0.4343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6879    0.2686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2756   -2.6463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5219   -1.8882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2564   -1.0286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7663   -1.5147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0294    0.1296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4952   -1.5147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2321    1.9220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7663    3.5662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.8736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 19  1  0  0  0  0
  2 23  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 32  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 35  1  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 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 16  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 21  3  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  2  0  0  0  0
 20 22  1  0  0  0  0
 20 36  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  2  0  0  0  0
 22 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
166416472

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
525

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7oABEAAAAAAAAAAAAEAAAAWJAAAAAAAAAAAAAAAAB4AAAHgYYAAAADArB2iQ9gZLJkAjuGjF3VAiDgKA1DTBI2bkoRtgIIHrh1pGEIYhglgDoyccciECOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(5-chloro-2-thienyl)-1H-pyrrole-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-4-(5-chloro-2-thiophenyl)-1H-pyrrole-3-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(5-chlorothiophen-2-yl)-1<I>H</I>-pyrrole-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(5-chlorothiophen-2-yl)-1H-pyrrole-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-4-(5-chloranylthiophen-2-yl)-1H-pyrrole-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(5-chloro-2-thienyl)-1H-pyrrole-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H15ClN4OS/c1-2-3-6-16(20-21-16)7-8-19-15(22)12-10-18-9-11(12)13-4-5-14(17)23-13/h1,4-5,9-10,18H,3,6-8H2,(H,19,22)

> <PUBCHEM_IUPAC_INCHIKEY>
XNUQQQBNQCGSIO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
346.0655100

> <PUBCHEM_MOLECULAR_FORMULA>
C16H15ClN4OS

> <PUBCHEM_MOLECULAR_WEIGHT>
346.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCNC(=O)C2=CNC=C2C3=CC=C(S3)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCNC(=O)C2=CNC=C2C3=CC=C(S3)Cl

> <PUBCHEM_CACTVS_TPSA>
97.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
346.0655100

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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  15  8
14  17  8
15  18  8
19  20  8
2  19  8
2  23  8
20  22  8
22  23  8
7  17  8
7  18  8

$$$$
