146152989
  -OEChem-06142410232D

 48 50  0     1  0  0  0  0  0999 V2000
    4.2113   -6.6646    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1235   -3.3167    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9325   -4.9045    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0546    0.8496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1235   -3.3167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1235   -3.3167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6235   -0.1261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1235   -2.3167    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.4636    3.7622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5384    2.7650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646    3.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9279    2.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2470   -0.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6235   -0.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0245   -1.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2225   -1.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4940    1.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7985    4.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0574    0.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7957    4.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1235   -4.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3145   -4.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2296    5.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6235   -5.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6235   -5.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6635    6.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4313    2.1402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3718    2.9350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8056   -1.1769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6335   -0.4232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7614    0.4784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0649    0.1429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6134   -0.4232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4414   -1.1769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1624   -2.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6445   -1.8828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6025   -1.8828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0846   -2.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9906    1.9630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0502    1.1682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8602    4.8462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2017    4.3972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7340    3.6871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3925    4.1361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7248   -4.7129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2591   -6.3572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9325    6.6646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  8  1  0  0  0  0
  2 22  1  0  0  0  0
  3 22  1  0  0  0  0
  3 26  1  0  0  0  0
  4 20  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 20  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 18  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 17  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 20  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 21  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 21 24  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 23  2  0  0  0  0
 23 25  1  0  0  0  0
 23 46  1  0  0  0  0
 24 27  3  0  0  0  0
 25 26  2  0  0  0  0
 25 47  1  0  0  0  0
 27 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152989

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
737

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABkAAAAAAAAAAAAEAAAASAAAAAAAAAABYAAAAABgAAAHgYIQAAACArB0CQxAYMAAArOGCFSEHhDAZAgDRBIiBkIAogIYBIhwgAUAAAABgCgAAEciACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[(5-chloro-2-thienyl)sulfonyl]-1,4-diazepan-1-yl]propan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-1-[4-[(5-chloro-2-thiophenyl)sulfonyl]-1,4-diazepan-1-yl]-1-propanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-1-[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]propan-1-one

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]propan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-1-[4-(5-chloranylthiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]propan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[(5-chloro-2-thienyl)sulfonyl]-1,4-diazepan-1-yl]propan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H21ClN4O3S2/c1-2-3-8-17(19-20-17)9-7-15(23)21-10-4-11-22(13-12-21)27(24,25)16-6-5-14(18)26-16/h1,5-6H,3-4,7-13H2

> <PUBCHEM_IUPAC_INCHIKEY>
ILSKXQQUCNDKPD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
428.0743606

> <PUBCHEM_MOLECULAR_FORMULA>
C17H21ClN4O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
429.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCC(=O)N2CCCN(CC2)S(=O)(=O)C3=CC=C(S3)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCC(=O)N2CCCN(CC2)S(=O)(=O)C3=CC=C(S3)Cl

> <PUBCHEM_CACTVS_TPSA>
119

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
428.0743606

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
22  23  8
23  25  8
25  26  8
3  22  8
3  26  8

$$$$
