5282451
 Wcorina  10100417253D 1   1.00000     0.00000 
CORINA evaluation license 3.40 0067  02.08.2006
 55 58  0     1  0  0  0  0  0999 V2000
   -3.5044   -3.6333    2.6889 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0173    1.4248    0.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1130    1.3275   -2.6054 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0728   -0.8382   -6.1586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3288    0.2173   -4.8151 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7281    0.0398    4.7867 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6386    1.5848    2.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495    2.9275    3.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0543    2.0596    3.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0734    0.4526    3.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8587   -0.1329    3.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3304   -1.1867    4.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2791   -0.9608    5.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0615   -1.6113    5.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1451    0.3559    2.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0539   -1.8326    3.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0037   -1.3834    6.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6011   -2.6575    6.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7309   -0.5033    1.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.3301   -3.0395    7.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0355   -3.1714    3.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1383   -1.1076    3.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7182   -0.4975   -1.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1579   -3.7690    2.9854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3260   -1.7150    3.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0892   -0.0968   -2.4931 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3379   -3.0430    3.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5597   -0.6962   -3.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3015   -0.4054   -4.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3341    1.6066    1.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6836    3.8327    3.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5793    2.9920    4.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5768    1.5530    4.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6811    2.3937    2.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9596    1.4126    2.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9349   -0.9008    6.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6734   -3.1582    5.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9164   -1.5600    1.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0205   -0.3814    0.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0893   -2.7239    8.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9745   -3.8457    7.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9544   -3.7379    3.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1302   -0.0729    4.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7103   -0.0491   -1.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8116   -1.5829   -1.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1732   -4.8045    2.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2488   -1.1551    3.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1086   -0.4709   -2.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8606    1.8301    0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6586   -1.7746   -3.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7619    1.7298   -2.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5120   -0.6274   -6.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 20  1  0  0  0  0
  2 51  1  0  0  0  0
  3 28  1  0  0  0  0
  3 54  1  0  0  0  0
  4 31  1  0  0  0  0
  4 55  1  0  0  0  0
  5 31  2  0  0  0  0
  6 10  2  0  0  0  0
  6 13  1  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
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
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 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
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 16 23  2  0  0  0  0
 16 24  1  0  0  0  0
 17 21  1  0  0  0  0
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 18 22  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
5282451

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
626

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/PYAAAAgAAAAAAAAAGDAAAAAAAAA8eMGCAAAAAACx/gAAHwAACAAADRyhngowyPIIEgCoAyTyTACCgCAhAiAImCEwZJgINPbAkZGEcAhloADI2AeY7MROgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
calcium;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)-3-quinolyl]-3,5-dihydroxy-hept-6-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
calcium;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]-3,5-dihydroxy-6-heptenoate

> <PUBCHEM_IUPAC_NAME>
calcium;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
calcium;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-bis(oxidanyl)hept-6-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
calcium;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)-3-quinolyl]-3,5-dihydroxy-hept-6-enoate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/2C25H24FNO4.Ca/c2*26-17-9-7-15(8-10-17)24-20-3-1-2-4-22(20)27-25(16-5-6-16)21(24)12-11-18(28)13-19(29)14-23(30)31;/h2*1-4,7-12,16,18-19,28-29H,5-6,13-14H2,(H,30,31);/q;;+2/p-2/b2*12-11+;/t2*18-,19-;/m11./s1

> <PUBCHEM_IUPAC_INCHIKEY>
RHGYHLPFVJEAOC-FFNUKLMVSA-L

> <PUBCHEM_EXACT_MASS>
880.284814

> <PUBCHEM_MOLECULAR_FORMULA>
C50H46CaF2N2O8

> <PUBCHEM_MOLECULAR_WEIGHT>
880.983646

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC1C2=NC3=CC=CC=C3C(=C2C=CC(CC(CC(=O)[O-])O)O)C4=CC=C(C=C4)F.C1CC1C2=NC3=CC=CC=C3C(=C2C=CC(CC(CC(=O)[O-])O)O)C4=CC=C(C=C4)F.[Ca+2]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C(C1)C2=NC3=CC=CC=C3C(=C2/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])C4=CC=C(C=C4)F.C1C(C1)C2=NC3=CC=CC=C3C(=C2/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])C4=CC=C(C=C4)F.[Ca+2]

> <PUBCHEM_CACTVS_TPSA>
187

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
880.284814

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
63

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  20  8
12  26  8
13  21  8
13  27  8
20  22  8
21  23  8
22  24  8
23  25  8
24  28  8
25  29  8
26  28  8
26  34  8
27  29  8
27  35  8
28  36  8
29  37  8
32  46  8
32  47  8
33  48  8
33  49  8
34  42  8
35  43  8
36  44  8
37  45  8
40  4  5
42  44  8
43  45  8
46  52  8
47  53  8
48  54  8
49  55  8
41  5  6
52  58  8
53  58  8
54  59  8
55  59  8
56  6  5
57  7  6

$$$$