166652286
  -OEChem-04242409482D

 64 67  0     0  0  0  0  0  0999 V2000
   12.1115    6.1294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8482   -4.8365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6997    3.1625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0391    2.7513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3482    3.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7103    7.1475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2349    1.5152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8482    2.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3482    3.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9359    4.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6572    2.7513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8482    1.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0881    2.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5292    5.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9821    0.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7142    0.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8482   -0.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9821   -0.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7142   -0.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8802    1.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3449    3.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8482   -1.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1170    6.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9291    1.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3939    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860    1.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7142   -2.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9821   -2.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7142   -3.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9821   -3.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8482   -3.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2980    7.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4918    2.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7142   -5.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5407    1.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7142   -6.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896    1.5663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7142   -7.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3666    4.0654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4499    4.8581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2468    2.5597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0985    5.8709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0152    5.0782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4452    0.9735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2511    0.9735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4452   -0.6465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2511   -0.6465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3409    1.0493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4738    3.7179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8002    0.5487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9331    3.2172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2511   -2.0265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4452   -2.0265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0936    7.2123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2511   -3.6465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4452   -3.6465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1060    0.9088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7996    7.5921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6625    8.4581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7964    8.3209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3248   -5.4441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9262   -4.7539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7142   -7.9565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  2  0  0  0  0
  2 31  1  0  0  0  0
  2 34  1  0  0  0  0
  3 33  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  5  9  2  0  0  0  0
  6 23  1  0  0  0  0
  6 32  1  0  0  0  0
  6 54  1  0  0  0  0
  7 26  1  0  0  0  0
  7 33  1  0  0  0  0
  7 57  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 20  2  0  0  0  0
 13 21  1  0  0  0  0
 14 23  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 18  1  0  0  0  0
 15 44  1  0  0  0  0
 16 19  2  0  0  0  0
 16 45  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 22  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 24  1  0  0  0  0
 20 48  1  0  0  0  0
 21 25  2  0  0  0  0
 21 49  1  0  0  0  0
 22 27  2  0  0  0  0
 22 28  1  0  0  0  0
 24 26  2  0  0  0  0
 24 50  1  0  0  0  0
 25 26  1  0  0  0  0
 25 51  1  0  0  0  0
 27 29  1  0  0  0  0
 27 52  1  0  0  0  0
 28 30  2  0  0  0  0
 28 53  1  0  0  0  0
 29 31  2  0  0  0  0
 29 55  1  0  0  0  0
 30 31  1  0  0  0  0
 30 56  1  0  0  0  0
 32 58  1  0  0  0  0
 32 59  1  0  0  0  0
 32 60  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 61  1  0  0  0  0
 34 62  1  0  0  0  0
 35 37  3  0  0  0  0
 36 38  3  0  0  0  0
 37 63  1  0  0  0  0
 38 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
166652286

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
879

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAAAB1AAAHgAYAAAADAyhngYyxpLIBADqGyVyVACSDCAhIgAYmKE+bJgMJvLE8duGvCjk3hHI6AecyPCO4ACAAAAAAADAAQAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-methyl-3-[5-[4-(4-prop-2-ynoxyphenyl)phenyl]-1-[4-(prop-2-ynoylamino)phenyl]pyrazol-3-yl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-methyl-3-[1-[4-(1-oxoprop-2-ynylamino)phenyl]-5-[4-(4-prop-2-ynoxyphenyl)phenyl]-3-pyrazolyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-methyl-3-[5-[4-(4-prop-2-ynoxyphenyl)phenyl]-1-[4-(prop-2-ynoylamino)phenyl]pyrazol-3-yl]propanamide

> <PUBCHEM_IUPAC_NAME>
N-methyl-3-[5-[4-(4-prop-2-ynoxyphenyl)phenyl]-1-[4-(prop-2-ynoylamino)phenyl]pyrazol-3-yl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-methyl-3-[5-[4-(4-prop-2-ynoxyphenyl)phenyl]-1-[4-(prop-2-ynoylamino)phenyl]pyrazol-3-yl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-methyl-3-[5-[4-(4-propargyloxyphenyl)phenyl]-1-[4-(propioloylamino)phenyl]pyrazol-3-yl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H26N4O3/c1-4-20-38-28-17-10-23(11-18-28)22-6-8-24(9-7-22)29-21-26(14-19-31(37)32-3)34-35(29)27-15-12-25(13-16-27)33-30(36)5-2/h1-2,6-13,15-18,21H,14,19-20H2,3H3,(H,32,37)(H,33,36)

> <PUBCHEM_IUPAC_INCHIKEY>
PBZVMJKEJBZODL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
502.20049070

> <PUBCHEM_MOLECULAR_FORMULA>
C31H26N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
502.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CNC(=O)CCC1=NN(C(=C1)C2=CC=C(C=C2)C3=CC=C(C=C3)OCC#C)C4=CC=C(C=C4)NC(=O)C#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CNC(=O)CCC1=NN(C(=C1)C2=CC=C(C=C2)C3=CC=C(C=C3)OCC#C)C4=CC=C(C=C4)NC(=O)C#C

> <PUBCHEM_CACTVS_TPSA>
85.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
502.20049070

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <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>
12  15  8
12  16  8
13  20  8
13  21  8
15  18  8
16  19  8
17  18  8
17  19  8
20  24  8
21  25  8
22  27  8
22  28  8
24  26  8
25  26  8
27  29  8
28  30  8
29  31  8
30  31  8
4  5  8
4  8  8
5  9  8
8  11  8
9  11  8

$$$$
