44460107
  -OEChem-04262406142D

 45 48  0     0  0  0  0  0  0999 V2000
    6.3943   -5.7411    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4846    2.8617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7132   -3.1525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2956   -3.8570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8666    2.8617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7634    1.1017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5416    4.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6756    4.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5416    5.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6756    3.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8096    4.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4355    4.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6756    6.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4355    6.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8096    5.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3416    4.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3416    5.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1756    1.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1756    1.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3566    0.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    1.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9444   -0.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8943   -4.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1200   -2.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9161   -5.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5322   -1.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3010   -3.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8116   -6.0775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7252   -6.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2726    4.6395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4284    3.7949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6756    7.0695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4284    7.1042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2726    6.2595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8773    4.6166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8773    6.2824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3800    1.1665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8426    0.5348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9259   -0.2579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6340   -2.5856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5507   -1.7929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4554   -4.6681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2747   -6.3875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8541   -7.0906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 30  1  0  0  0  0
  2 11  1  0  0  0  0
  2 19  1  0  0  0  0
  3 25  1  0  0  0  0
  3 28  1  0  0  0  0
  4 28  2  0  0  0  0
  5 11  2  0  0  0  0
  5 20  1  0  0  0  0
  6 19  1  0  0  0  0
  6 21  1  0  0  0  0
  6 38  1  0  0  0  0
  7 22  3  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 31  1  0  0  0  0
 13 17  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  2  0  0  0  0
 14 33  1  0  0  0  0
 15 18  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  2  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 23 27  3  0  0  0  0
 24 26  2  0  0  0  0
 24 28  1  0  0  0  0
 25 27  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 29  1  0  0  0  0
 26 43  1  0  0  0  0
 29 30  2  0  0  0  0
 29 44  1  0  0  0  0
 30 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44460107

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
723

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MABAAAAAAAAAAAAAAAAAAWJAAAAwYAAAAAAAAADB9AAAHgQQAAAADAjl3gawjdLIFEj8FyXyXASjiKAveDBIiLmtXNkO5rLktTmfOSjkxgH4qYeYyOCOgAACAAAQAAAAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[[4-cyano-2-(1-naphthyl)oxazol-5-yl]amino]but-2-ynyl thiophene-2-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
2-thiophenecarboxylic acid 4-[[4-cyano-2-(1-naphthalenyl)-5-oxazolyl]amino]but-2-ynyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[(4-cyano-2-naphthalen-1-yl-1,3-oxazol-5-yl)amino]but-2-ynyl thiophene-2-carboxylate

> <PUBCHEM_IUPAC_NAME>
4-[(4-cyano-2-naphthalen-1-yl-1,3-oxazol-5-yl)amino]but-2-ynyl thiophene-2-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[(4-cyano-2-naphthalen-1-yl-1,3-oxazol-5-yl)amino]but-2-ynyl thiophene-2-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
thiophene-2-carboxylic acid 4-[[4-cyano-2-(1-naphthyl)oxazol-5-yl]amino]but-2-ynyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H15N3O3S/c24-15-19-22(25-12-3-4-13-28-23(27)20-11-6-14-30-20)29-21(26-19)18-10-5-8-16-7-1-2-9-17(16)18/h1-2,5-11,14,25H,12-13H2

> <PUBCHEM_IUPAC_INCHIKEY>
YULGSVZRLVDWKY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.8

> <PUBCHEM_EXACT_MASS>
413.08341252

> <PUBCHEM_MOLECULAR_FORMULA>
C23H15N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
413.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C=CC=C2C3=NC(=C(O3)NCC#CCOC(=O)C4=CC=CS4)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C=CC=C2C3=NC(=C(O3)NCC#CCOC(=O)C4=CC=CS4)C#N

> <PUBCHEM_CACTVS_TPSA>
116

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
413.08341252

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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  24  8
1  30  8
10  14  8
10  15  8
12  16  8
13  17  8
14  16  8
15  18  8
17  18  8
19  20  8
2  11  8
2  19  8
24  26  8
26  29  8
29  30  8
5  11  8
5  20  8
8  10  8
8  13  8
8  9  8
9  12  8

$$$$