24892038
  -OEChem-05072409312D

 54 57  0     1  0  0  0  0  0999 V2000
    4.2804    2.7280    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5405    1.4679    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5694   -2.3237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7270   -0.3592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    5.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8093   -2.6025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1283    0.6589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8495    2.4190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0405    3.0068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3093   -1.0636    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0003   -2.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3093   -1.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6184   -2.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8093   -3.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7216   -0.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9433   -4.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6754   -4.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9433   -5.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136    4.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8093   -5.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6754   -5.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    4.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1045    6.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0827    6.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5405    1.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0725    3.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0773   -5.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8093   -6.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2315    2.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5908   -0.5112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4339   -1.7625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6903   -2.5516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9158   -0.9347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2445   -0.4470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4064   -3.7925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2123   -3.7925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7449    0.7237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4317    4.6031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2123   -5.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5018    3.9935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0352    3.4012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0397    7.0112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4845    6.3946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6491    6.8547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8911    7.1921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6921    3.7278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1588    4.3201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7673   -5.0656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5404   -5.9125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3873   -6.1394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1893   -6.6025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8093   -7.2225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4293   -6.6025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  1 30  1  0  0  0  0
  2 26  1  0  0  0  0
  2 30  1  0  0  0  0
  3 14  2  0  0  0  0
  4 16  2  0  0  0  0
  5 20  1  0  0  0  0
  5 24  1  0  0  0  0
  6 20  1  0  0  0  0
  6 25  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 26  1  0  0  0  0
  8 38  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  2  0  0  0  0
 10 30  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 36  1  0  0  0  0
 18 22  2  0  0  0  0
 18 37  1  0  0  0  0
 19 21  2  0  0  0  0
 19 28  1  0  0  0  0
 20 23  1  0  0  0  0
 20 39  1  0  0  0  0
 21 22  1  0  0  0  0
 21 29  1  0  0  0  0
 22 40  1  0  0  0  0
 23 27  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 25  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24892038

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
622

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABgAAAAAAAAAAAAAAAAAWLEgAAwAAAAAAAAAAABwAAAHgQYAAAADQj12Aez2IPABAiuAiVScACSAQJhAhkNiAEIZIiZIDrg2ZGmIAhwlwLOyAcVgIAOiAAAQAAQAAAQAACAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(3,4-dimethylphenyl)-N-[5-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-oxo-pyrrolidine-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
1-(3,4-dimethylphenyl)-N-[5-[2-(1,3-dioxolan-2-yl)ethylthio]-1,3,4-thiadiazol-2-yl]-5-oxo-3-pyrrolidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(3,4-dimethylphenyl)-<I>N</I>-[5-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
1-(3,4-dimethylphenyl)-N-[5-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(3,4-dimethylphenyl)-N-[5-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-oxidanylidene-pyrrolidine-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(3,4-dimethylphenyl)-N-[5-[2-(1,3-dioxolan-2-yl)ethylthio]-1,3,4-thiadiazol-2-yl]-5-keto-pyrrolidine-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H24N4O4S2/c1-12-3-4-15(9-13(12)2)24-11-14(10-16(24)25)18(26)21-19-22-23-20(30-19)29-8-5-17-27-6-7-28-17/h3-4,9,14,17H,5-8,10-11H2,1-2H3,(H,21,22,26)

> <PUBCHEM_IUPAC_INCHIKEY>
MHOZZHIWQMQGMA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
448.12389761

> <PUBCHEM_MOLECULAR_FORMULA>
C20H24N4O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
448.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=C(C=C1)N2CC(CC2=O)C(=O)NC3=NN=C(S3)SCCC4OCCO4)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=C(C=C1)N2CC(CC2=O)C(=O)NC3=NN=C(S3)SCCC4OCCO4)C

> <PUBCHEM_CACTVS_TPSA>
147

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
448.12389761

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
10  30  8
11  16  3
15  17  8
15  18  8
17  19  8
18  22  8
19  21  8
2  26  8
2  30  8
21  22  8
9  10  8
9  26  8

$$$$