146153070
  -OEChem-06142410232D

 48 51  0     0  0  0  0  0  0999 V2000
   12.1434   -0.5057    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    2.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    2.1651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    2.1651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.7990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.7990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.7010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7270    0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7270    0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1434    1.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2270   -0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2270   -0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7270   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7270   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2270   -2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2270   -2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    0.3241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    0.3241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    1.3816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    0.6914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    1.7740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    1.7740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -0.7836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -0.0933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.1790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3096    0.5111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6194    0.9096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3360    1.6931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.5110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5370   -0.0301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1070   -1.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3470   -1.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9170   -2.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5370   -2.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 14  2  0  0  0  0
  3 17  2  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  6 38  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  1  0  0  0  0
  7 21  1  0  0  0  0
  8 19  2  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  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
 13 16  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  1  0  0  0  0
 15 22  2  0  0  0  0
 16 26  3  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 23  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 27  1  0  0  0  0
 24 43  1  0  0  0  0
 25 28  2  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
 27 29  2  0  0  0  0
 27 46  1  0  0  0  0
 28 29  1  0  0  0  0
 28 47  1  0  0  0  0
 29 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146153070

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
867

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAEAAAAQAAAAAwQAAAAAAAAEABAAAAHgQYAAAADAjB2AQxAIPAAAjqGiFWdAiCEAFgABAJiIEIAMgIICqo2RCEIAAglgCIiMcQgIAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-benzyl-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-oxo-thiazolo[3,2-a]pyrimidine-6-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-5-oxo-2-(phenylmethyl)-6-thiazolo[3,2-a]pyrimidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-benzyl-<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

> <PUBCHEM_IUPAC_NAME>
2-benzyl-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-5-oxidanylidene-2-(phenylmethyl)-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-benzyl-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-keto-thiazolo[3,2-a]pyrimidine-6-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H19N5O2S/c1-2-3-9-21(24-25-21)10-11-22-18(27)17-13-23-20-26(19(17)28)14-16(29-20)12-15-7-5-4-6-8-15/h1,4-8,13-14H,3,9-12H2,(H,22,27)

> <PUBCHEM_IUPAC_INCHIKEY>
HTSBUIHAOFSTHM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
405.12594604

> <PUBCHEM_MOLECULAR_FORMULA>
C21H19N5O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
405.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCNC(=O)C2=CN=C3N(C2=O)C=C(S3)CC4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCNC(=O)C2=CN=C3N(C2=O)C=C(S3)CC4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
112

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
405.12594604

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
1  18  8
1  19  8
15  17  8
15  22  8
18  21  8
23  24  8
23  25  8
24  27  8
25  28  8
27  29  8
28  29  8
7  17  8
7  19  8
7  21  8
8  19  8
8  22  8

$$$$
