146152932
  -OEChem-06142410222D

 54 56  0     1  0  0  0  0  0999 V2000
    2.9511    5.2239    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.5329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3633    4.4148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -1.3639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    4.6361    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.8582   -1.9979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3582   -2.8639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261    0.1361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    6.1749    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2601    6.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    5.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    6.9839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582   -2.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    3.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921   -2.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582   -3.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921   -1.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940    3.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261    3.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    0.6361    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7601    1.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940    2.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261    2.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921   -4.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -0.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940    0.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921   -5.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921   -6.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9786    6.7273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249    6.7915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536    6.3038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8791    4.6869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1355    5.4760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3494    6.6195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2123    7.4855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3463    7.3484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8815   -2.2563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2801   -2.9465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5702   -4.4465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9687   -3.7563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1027   -1.4716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7042   -0.7813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571    3.4461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630    3.4461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    0.0161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571    1.8261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630    1.8261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2801   -3.7813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8815   -4.4716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630    0.4461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5840    0.6730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -0.1739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2040   -0.4009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921   -6.9839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  4 25  2  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  2  0  0  0  0
  6 13  1  0  0  0  0
  7 13  1  0  0  0  0
  8 20  1  0  0  0  0
  8 25  1  0  0  0  0
  8 50  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 17  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 24  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 25  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 22  1  0  0  0  0
 18 43  1  0  0  0  0
 19 23  2  0  0  0  0
 19 44  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  1  0  0  0  0
 20 45  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 27  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 27 28  3  0  0  0  0
 28 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152932

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
750

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAEAAAAWAAAAAwAAAAAAAAAAABAAAAHgQYQAAADSjF2ASzwILAAALKGiVSUHjCAAAhAgAIiIEIZIgIIDLAkZGEIAhglgDIyAcciICOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-[4-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]ethyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-[1-[4-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]ethyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-<I>N</I>-[1-[4-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]ethyl]propanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-[4-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]ethyl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-N-[1-[4-[4-methyl-1,1-bis(oxidanylidene)-1,2-thiazolidin-2-yl]phenyl]ethyl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-[4-(1,1-diketo-4-methyl-1,2-thiazolidin-2-yl)phenyl]ethyl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H26N4O3S/c1-4-5-11-20(22-23-20)12-10-19(25)21-16(3)17-6-8-18(9-7-17)24-13-15(2)14-28(24,26)27/h1,6-9,15-16H,5,10-14H2,2-3H3,(H,21,25)

> <PUBCHEM_IUPAC_INCHIKEY>
MKXSJSFCMJHSOG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
402.17256188

> <PUBCHEM_MOLECULAR_FORMULA>
C20H26N4O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
402.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CN(S(=O)(=O)C1)C2=CC=C(C=C2)C(C)NC(=O)CCC3(N=N3)CCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CN(S(=O)(=O)C1)C2=CC=C(C=C2)C(C)NC(=O)CCC3(N=N3)CCC#C

> <PUBCHEM_CACTVS_TPSA>
99.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
402.17256188

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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  18  8
14  19  8
18  22  8
19  23  8
20  26  3
21  22  8
21  23  8
9  12  3

$$$$
