3851307
  -OEChem-06202408562D

 37 39  0     1  0  0  0  0  0999 V2000
    2.0000    0.9455    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2330    3.6056    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4863   -0.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4543   -3.6934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    0.8944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9543    1.8455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4543    0.3066    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2633    0.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4543   -0.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9543    1.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5421    2.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3203   -1.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5883   -1.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942    0.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3203   -2.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5883   -2.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5421    2.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4543   -2.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    1.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8511    3.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0421    4.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3203   -4.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9018    0.0252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5733    0.3575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8297    1.1466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8572   -0.8834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0513   -0.8834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8572   -2.5034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0513   -2.5034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9065    2.1529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4396    1.6363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6600    1.8020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4407    3.7972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0421    4.8134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0103   -4.7303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8572   -4.5034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6303   -3.6564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 11  1  0  0  0  0
  2 21  1  0  0  0  0
  3 14  2  0  0  0  0
  4 18  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 17  2  0  0  0  0
 12 15  1  0  0  0  0
 12 26  1  0  0  0  0
 13 16  2  0  0  0  0
 13 27  1  0  0  0  0
 14 19  1  0  0  0  0
 15 18  2  0  0  0  0
 15 28  1  0  0  0  0
 16 18  1  0  0  0  0
 16 29  1  0  0  0  0
 17 20  1  0  0  0  0
 17 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 21  2  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3851307

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
438

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MABEAAAAAAAAAAAAAAAAASIAAAAwAAAAAAAAAAABwAAAHgYIAAAADC/F2EayB4IABAisAyFyEACTCIAgKBBaiBg+DJhMJqKksRvEMChkzhGoqAeQ0OMOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-chloro-1-[3-(4-methoxyphenyl)-5-(2-thienyl)-3,4-dihydropyrazol-2-yl]ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
2-chloro-1-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-chloro-1-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone

> <PUBCHEM_IUPAC_NAME>
2-chloro-1-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-chloranyl-1-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloro-1-[5-(4-methoxyphenyl)-3-(2-thienyl)-2-pyrazolin-1-yl]ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H15ClN2O2S/c1-21-12-6-4-11(5-7-12)14-9-13(15-3-2-8-22-15)18-19(14)16(20)10-17/h2-8,14H,9-10H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
OJQCBOLVUZALMV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
334.0542766

> <PUBCHEM_MOLECULAR_FORMULA>
C16H15ClN2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
334.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)C2CC(=NN2C(=O)CCl)C3=CC=CS3

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)C2CC(=NN2C(=O)CCl)C3=CC=CS3

> <PUBCHEM_CACTVS_TPSA>
70.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
334.0542766

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
11  17  8
12  15  8
13  16  8
15  18  8
16  18  8
17  20  8
2  11  8
2  21  8
20  21  8
7  9  3
9  12  8
9  13  8

$$$$
