6437380
 OpenBabel05082101102D

 67 70  0  0  1  0  0  0  0  0999 V2000
    9.0094    1.7703    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7703    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.9688    5.6829    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3892   -0.7847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7102   -2.2864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0302   -1.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3697   -0.5881    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.6897    0.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0047    1.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3707   -3.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7297   -2.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3137    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0047    1.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5047    2.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6957    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0507   -3.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4097   -3.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7102    0.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3291    2.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7112   -4.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4292   -3.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0321    1.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3197    0.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6803    2.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5047    3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2992    0.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9773    1.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3912   -5.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1092   -4.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3707    4.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3707    5.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368    3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368    5.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1028    4.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1028    5.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5742   -1.6363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4175   -0.8548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9602   -0.1226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9147   -3.3346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7580   -2.5531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7152   -1.8631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1168   -2.3896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5066   -3.6872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6633   -4.4688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4242   -4.0502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0226   -3.5238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1233    0.1057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5139    2.9192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2552   -5.0328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0985   -4.2513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4147   -3.0071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8163   -3.5336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5181   -0.2281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4955    2.9192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1908   -1.3721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9678    3.9929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8861    0.1057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8038   -5.4845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1928   -6.2703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9786   -5.8813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -4.3760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9108   -5.1618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6966   -4.7728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8338    5.4929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368    3.0629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368    6.3029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6397    3.8729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 27  1  0  0  0  0
  3 35  1  0  0  0  0
  4  7  1  0  0  0  0
  4 55  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 36  1  0  0  0  0
  6 37  1  0  0  0  0
  7  8  1  0  0  0  0
  7 38  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  2  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 16  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 17  1  0  0  0  0
 11 41  1  0  0  0  0
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 12 14  1  0  0  0  0
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 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 20  1  0  0  0  0
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 19 22  2  0  0  0  0
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 26 57  1  0  0  0  0
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 28 60  1  0  0  0  0
 29 61  1  0  0  0  0
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 29 63  1  0  0  0  0
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 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 64  1  0  0  0  0
 32 34  2  0  0  0  0
 32 65  1  0  0  0  0
 33 35  2  0  0  0  0
 33 66  1  0  0  0  0
 34 35  1  0  0  0  0
 34 67  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6437380

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
671

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6IAAGAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGABUAAAHgIACAAADBbhmCYyAIMAAgCAAiBCAAACAAAgBQAIiAAICogKNiKBkxGEcAAkwAGYmAeQwPAOhAACIAAQAAAIAARAACAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(dibutylamino)-1-[(9Z)-2,7-dichloro-9-[(4-chlorophenyl)methylene]fluoren-4-yl]ethanol

>  <PUBCHEM_IUPAC_CAS_NAME>
2-(dibutylamino)-1-[(9Z)-2,7-dichloro-9-[(4-chlorophenyl)methylidene]-4-fluorenyl]ethanol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-(dibutylamino)-1-[(9<I>Z</I>)-2,7-dichloro-9-[(4-chlorophenyl)methylidene]fluoren-4-yl]ethanol

>  <PUBCHEM_IUPAC_NAME>
2-(dibutylamino)-1-[(9Z)-2,7-dichloro-9-[(4-chlorophenyl)methylidene]fluoren-4-yl]ethanol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[(9Z)-2,7-bis(chloranyl)-9-[(4-chlorophenyl)methylidene]fluoren-4-yl]-2-(dibutylamino)ethanol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(dibutylamino)-1-[(9Z)-2,7-dichloro-9-(4-chlorobenzylidene)fluoren-4-yl]ethanol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H32Cl3NO/c1-3-5-13-34(14-6-4-2)19-29(35)28-18-23(33)17-27-25(15-20-7-9-21(31)10-8-20)26-16-22(32)11-12-24(26)30(27)28/h7-12,15-18,29,35H,3-6,13-14,19H2,1-2H3/b25-15-

>  <PUBCHEM_IUPAC_INCHIKEY>
DYLGFOYVTXJFJP-MYYYXRDXSA-N

>  <PUBCHEM_XLOGP3_AA>
8.7

>  <PUBCHEM_EXACT_MASS>
527.154948

>  <PUBCHEM_MOLECULAR_FORMULA>
C30H32Cl3NO

>  <PUBCHEM_MOLECULAR_WEIGHT>
528.9

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCN(CCCC)CC(C1=CC(=CC2=C1C3=C(C2=CC4=CC=C(C=C4)Cl)C=C(C=C3)Cl)Cl)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCN(CCCC)CC(C1=CC(=CC\2=C1C3=C(/C2=C/C4=CC=C(C=C4)Cl)C=C(C=C3)Cl)Cl)O

>  <PUBCHEM_CACTVS_TPSA>
23.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
527.154948

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
35

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <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  19  8
13  15  8
13  23  8
15  24  8
18  22  8
19  22  8
23  26  8
24  27  8
26  27  8
30  31  8
30  32  8
31  33  8
32  34  8
33  35  8
34  35  8
7  4  3
8  18  8
8  9  8
9  12  8

$$$$
