3609942
  -OEChem-05122400472D

 48 52  0     1  0  0  0  0  0999 V2000
    9.7960   -1.0028    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9782   -1.3300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6181    0.3641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8834   -0.1711    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.5744   -1.1222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7500   -2.7402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0744    0.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2654   -0.1711    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2654    1.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8834    1.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5744   -1.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5744    1.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5744    1.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2872   -0.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8615   -0.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2500    0.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8988    0.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8894    2.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2594    2.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5470    1.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6017    1.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1622   -1.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8689    2.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2799    2.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5307    0.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1706   -1.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5088    0.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1487   -1.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8178   -0.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0132    0.3953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9679   -1.2511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6392   -1.7388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0652    0.1804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0836    0.1804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0878    3.3276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0610    3.3276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9411    1.4096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2077    1.4096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4558    2.9939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6929    2.9939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3391    0.9538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7557   -1.7908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9237    0.6169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3403   -2.1277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711   -0.9315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3936   -1.6668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1289   -2.1444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 14  1  0  0  0  0
  2 29  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  5 11  1  0  0  0  0
  5 22  1  0  0  0  0
  6 22  3  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 31  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  2  0  0  0  0
 10 13  1  0  0  0  0
 10 17  2  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  2  0  0  0  0
 13 19  2  0  0  0  0
 15 25  2  0  0  0  0
 15 26  1  0  0  0  0
 16 20  1  0  0  0  0
 16 34  1  0  0  0  0
 17 21  1  0  0  0  0
 17 35  1  0  0  0  0
 18 23  1  0  0  0  0
 18 36  1  0  0  0  0
 19 24  1  0  0  0  0
 19 37  1  0  0  0  0
 20 23  2  0  0  0  0
 20 38  1  0  0  0  0
 21 24  2  0  0  0  0
 21 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 27  1  0  0  0  0
 25 42  1  0  0  0  0
 26 28  2  0  0  0  0
 26 43  1  0  0  0  0
 27 30  2  0  0  0  0
 27 44  1  0  0  0  0
 28 30  1  0  0  0  0
 28 45  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3609942

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
691

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAEAAAAAAAAAAAAAAAAAeIAAAAwYMAAAAAAAGABUAAAHgIIAAAADYrBmCYzyIIABACYAiTSSACCBAAhBwAYiAEIZogIIDrB05GEIAhmgADIyAeYyPCOgABAAAAQAAAAAIAAACAAASAACQAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 2'-(4-chlorophenyl)-1'-cyano-spiro[fluorene-9,3'-pyrazolidine]-4'-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
2'-(4-chlorophenyl)-1'-cyano-4'-spiro[fluorene-9,3'-pyrazolidine]carboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 2&apos;-(4-chlorophenyl)-1&apos;-cyanospiro[fluorene-9,3&apos;-pyrazolidine]-4&apos;-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl 2'-(4-chlorophenyl)-1'-cyanospiro[fluorene-9,3'-pyrazolidine]-4'-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 2'-(4-chlorophenyl)-1'-cyano-spiro[fluorene-9,3'-pyrazolidine]-4'-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2'-(4-chlorophenyl)-1'-cyano-spiro[fluorene-9,3'-pyrazolidine]-4'-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H18ClN3O2/c1-30-23(29)22-14-27(15-26)28(17-12-10-16(25)11-13-17)24(22)20-8-4-2-6-18(20)19-7-3-5-9-21(19)24/h2-13,22H,14H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
FYASEYBMRPOWCR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.5

> <PUBCHEM_EXACT_MASS>
415.1087545

> <PUBCHEM_MOLECULAR_FORMULA>
C24H18ClN3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
415.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)C1CN(N(C12C3=CC=CC=C3C4=CC=CC=C24)C5=CC=C(C=C5)Cl)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)C1CN(N(C12C3=CC=CC=C3C4=CC=CC=C24)C5=CC=C(C=C5)Cl)C#N

> <PUBCHEM_CACTVS_TPSA>
56.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
415.1087545

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
10  13  8
10  17  8
12  18  8
13  19  8
15  25  8
15  26  8
16  20  8
17  21  8
18  23  8
19  24  8
20  23  8
21  24  8
25  27  8
26  28  8
27  30  8
28  30  8
8  14  3
9  12  8
9  16  8

$$$$