41300833
  -OEChem-04242421502D

 50 53  0     1  0  0  0  0  0999 V2000
    4.6701   -4.2415    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8675    1.0665    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8080    4.7425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6701   -4.2415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6701   -4.2415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6701   -0.2415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8611    0.3463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6701   -5.2415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4791    0.3463    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1701    1.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701    1.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6701   -1.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    2.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1733    0.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6381   -0.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5361   -1.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8041   -1.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    3.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    2.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6701   -3.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1244    0.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5891   -1.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5361   -2.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8041   -2.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3323   -0.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    3.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    3.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2202    5.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5761   -0.2661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7765    1.4263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1053    1.9140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0444    1.3129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1773   -1.3557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730   -1.4315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2671   -1.4315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6056    3.0847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356    1.4354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730   -3.0515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2671   -3.0515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7180   -1.8563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9219   -0.7723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    2.7460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423    4.2260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1332   -5.5515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2070   -5.5515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7218    5.9159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8558    6.0531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7186    5.1871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  8  1  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 27  1  0  0  0  0
  3 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7 11  2  0  0  0  0
  8 46  1  0  0  0  0
  8 47  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  1  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 22  1  0  0  0  0
 15 34  1  0  0  0  0
 16 23  2  0  0  0  0
 16 35  1  0  0  0  0
 17 24  1  0  0  0  0
 17 36  1  0  0  0  0
 18 25  2  0  0  0  0
 18 37  1  0  0  0  0
 19 27  1  0  0  0  0
 19 38  1  0  0  0  0
 20 28  2  0  0  0  0
 20 39  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 26  1  0  0  0  0
 23 42  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 43  1  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
 28 44  1  0  0  0  0
 29 45  1  0  0  0  0
 30 48  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
41300833

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
718

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQBAAAAAAAAAAAAAAAAAAQAAAAAwYMAAAAAAAAABUAAAHwQYQAAADCzB2A4yx4IABAKgAyRiQHDSDBAhIgAYiBg+bJgMJqLEsZuEMChkyBHI6AeQwPAOAAQBAAAAAAAACAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[(3S)-3-(3-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-[(3S)-3-(3-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[(3<I>S</I>)-3-(3-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide

> <PUBCHEM_IUPAC_NAME>
4-[(3S)-3-(3-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[(3S)-3-(3-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(5S)-5-(3-fluorophenyl)-3-(3-methoxyphenyl)-2-pyrazolin-1-yl]benzenesulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H20FN3O3S/c1-29-19-7-3-4-15(13-19)21-14-22(16-5-2-6-17(23)12-16)26(25-21)18-8-10-20(11-9-18)30(24,27)28/h2-13,22H,14H2,1H3,(H2,24,27,28)/t22-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AOTOBTNDKRWPLR-QFIPXVFZSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
425.12094084

> <PUBCHEM_MOLECULAR_FORMULA>
C22H20FN3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
425.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC(=C1)C2=NN(C(C2)C3=CC(=CC=C3)F)C4=CC=C(C=C4)S(=O)(=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC(=C1)C2=NN([C@@H](C2)C3=CC(=CC=C3)F)C4=CC=C(C=C4)S(=O)(=O)N

> <PUBCHEM_CACTVS_TPSA>
93.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
425.12094084

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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  17  8
13  18  8
14  19  8
14  20  8
15  22  8
16  23  8
17  24  8
18  25  8
19  27  8
20  28  8
21  24  8
21  25  8
22  26  8
23  26  8
27  29  8
28  29  8
9  12  5

$$$$