94458
  -OEChem-06191323392D

 43 47  0     0  0  0  0  0  0999 V2000
    2.0933    4.0460    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -0.0700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -0.0700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8448   -0.0941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9456   -1.0890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    1.9300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7600    0.3091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691    1.5233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    1.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9808    0.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    0.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0747   -0.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    1.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0747    1.9647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9808    1.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    1.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9229   -1.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4262   -0.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3261   -2.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    0.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4211   -0.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7352   -3.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3202   -2.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782    2.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1384   -3.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7234   -3.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    3.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1325   -4.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0675   -0.7246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    2.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0675    2.5847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5165    1.7629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4836   -0.9528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0380   -0.2735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3587    0.2809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1188   -2.9554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6866   -1.8240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9389    3.3394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7720   -4.4378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3398   -3.3065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    2.2016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3825   -4.6134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 11  1  0  0  0  0
  2 20  1  0  0  0  0
  3 20  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5 17  2  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 24  1  0  0  0  0
  7 18  2  0  0  0  0
  8 28  2  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 30  1  0  0  0  0
 13 16  2  0  0  0  0
 13 31  1  0  0  0  0
 14 15  2  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 25  1  0  0  0  0
 22 37  1  0  0  0  0
 23 26  2  0  0  0  0
 23 38  1  0  0  0  0
 24 27  2  0  0  0  0
 24 39  1  0  0  0  0
 25 29  2  0  0  0  0
 25 40  1  0  0  0  0
 26 29  1  0  0  0  0
 26 41  1  0  0  0  0
 27 28  1  0  0  0  0
 28 42  1  0  0  0  0
 29 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
94458

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
655

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7sAAEAAAAAAAAAAAAAAAAAWLAAAAwYIAAAAAAAACB9AAAHgIIAAAADA7BniQ+zpIIBACqAzT3TACSDAQxswAYmCC+fNgOZqLE8fvHvijmyBnY6YeQ0KEOCAAAAgAIAAAQAAAEABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(4-chloropyrazol-1-yl)-7-(4-methyl-5-phenyl-triazol-2-yl)chromen-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-(4-chloro-1-pyrazolyl)-7-(4-methyl-5-phenyl-2-triazolyl)-1-benzopyran-2-one

> <PUBCHEM_IUPAC_NAME>
3-(4-chloropyrazol-1-yl)-7-(4-methyl-5-phenyltriazol-2-yl)chromen-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(4-chloranylpyrazol-1-yl)-7-(4-methyl-5-phenyl-1,2,3-triazol-2-yl)chromen-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(4-chloropyrazol-1-yl)-7-(4-methyl-5-phenyl-triazol-2-yl)coumarin

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H14ClN5O2/c1-13-20(14-5-3-2-4-6-14)25-27(24-13)17-8-7-15-9-18(21(28)29-19(15)10-17)26-12-16(22)11-23-26/h2-12H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
XPCRQHRLGGKEPE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
403.083602

> <PUBCHEM_MOLECULAR_FORMULA>
C21H14ClN5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
403.82116

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NN(N=C1C2=CC=CC=C2)C3=CC4=C(C=C3)C=C(C(=O)O4)N5C=C(C=N5)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NN(N=C1C2=CC=CC=C2)C3=CC4=C(C=C3)C=C(C(=O)O4)N5C=C(C=N5)Cl

> <PUBCHEM_CACTVS_TPSA>
74.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
403.083602

> <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>
10  12  8
10  15  8
11  12  8
13  16  8
14  15  8
16  20  8
17  18  8
19  22  8
19  23  8
2  11  8
2  20  8
22  25  8
23  26  8
24  27  8
25  29  8
26  29  8
27  28  8
4  5  8
4  7  8
5  17  8
6  24  8
6  8  8
7  18  8
8  28  8
9  11  8
9  13  8
9  14  8

$$$$