4172015
  -OEChem-05092401212D

 65 53  0     0  0  0  0  0  0999 V2000
    5.6031   -0.4209    0.0000 Cr  0  0  0  0  0  0  0  0  0  0  0  0
    6.5428   -0.0789    0.0000 Cr  0  0  0  0  0  0  0  0  0  0  0  0
    4.6418   -0.1452    0.0000 Cr  0  0  0  0  0  0  0  0  0  0  0  0
    5.1964   -1.3344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0726    0.4621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3462   -1.0900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4825    0.2632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8848    0.8608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088   -0.7217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6806    0.1304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3662   -1.1065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5721    0.8523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9929   -2.5802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8093   -0.8502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5905    1.1616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7166   -2.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346   -1.0727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1142    2.1199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9543   -2.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4673    0.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6508    1.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4825   -1.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7194    0.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3959   -1.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0129    1.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9246   -2.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1101    0.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4772    2.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4222   -2.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0247    1.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1203   -2.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4512    2.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5608   -1.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6922    0.4837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7440    0.9879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2173   -1.6965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9211   -1.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8810    0.7381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4863    1.3358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9194   -0.8293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5306    0.7320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5162   -1.7081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0861    1.1990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7745   -3.1483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5262   -2.6967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0746   -1.9451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5850    0.4570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5086    1.3305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6351    1.2541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0878    2.5961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3695    3.0990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8666    2.3808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2101   -2.6311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0048   -2.2605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6342   -1.4659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4707    1.5561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5940    1.5714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5788    0.6947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5243   -2.1388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9494   -2.9057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7162   -2.4806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0085    2.3084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7230    3.1374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8940    2.8519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4 20  1  0  0  0  0
  4 34  1  0  0  0  0
  5 35  1  0  0  0  0
  5 36  1  0  0  0  0
  6 37  1  0  0  0  0
  6 38  1  0  0  0  0
  7 21  1  0  0  0  0
  7 39  1  0  0  0  0
  8 22  1  0  0  0  0
  8 40  1  0  0  0  0
  9 23  1  0  0  0  0
  9 41  1  0  0  0  0
 10 24  1  0  0  0  0
 10 42  1  0  0  0  0
 11 25  1  0  0  0  0
 11 43  1  0  0  0  0
 12 26  1  0  0  0  0
 12 44  1  0  0  0  0
 13 20  2  0  0  0  0
 14 21  2  0  0  0  0
 15 22  2  0  0  0  0
 16 23  2  0  0  0  0
 17 24  2  0  0  0  0
 18 25  2  0  0  0  0
 19 26  2  0  0  0  0
 20 27  1  0  0  0  0
 21 28  1  0  0  0  0
 22 29  1  0  0  0  0
 23 30  1  0  0  0  0
 24 31  1  0  0  0  0
 25 32  1  0  0  0  0
 26 33  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 30 54  1  0  0  0  0
 30 55  1  0  0  0  0
 30 56  1  0  0  0  0
 31 57  1  0  0  0  0
 31 58  1  0  0  0  0
 31 59  1  0  0  0  0
 32 60  1  0  0  0  0
 32 61  1  0  0  0  0
 32 62  1  0  0  0  0
 33 63  1  0  0  0  0
 33 64  1  0  0  0  0
 33 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4172015

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
376

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
16

> <PUBCHEM_CACTVS_HBOND_DONOR>
9

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfBwPgAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAAAACAgAACCAAAAgAIAACQCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
acetic acid;chromium;dihydrate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid;chromium;dihydrate

> <PUBCHEM_IUPAC_NAME_MARKUP>
acetic acid;chromium;dihydrate

> <PUBCHEM_IUPAC_NAME>
acetic acid;chromium;dihydrate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
chromium;ethanoic acid;dihydrate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid;chromium;dihydrate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/7C2H4O2.3Cr.2H2O/c7*1-2(3)4;;;;;/h7*1H3,(H,3,4);;;;2*1H2

> <PUBCHEM_IUPAC_INCHIKEY>
XYQQGESWGNLKIO-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
611.990549

> <PUBCHEM_MOLECULAR_FORMULA>
C14H32Cr3O16

> <PUBCHEM_MOLECULAR_WEIGHT>
612.38

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.O.O.[Cr].[Cr].[Cr]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.O.O.[Cr].[Cr].[Cr]

> <PUBCHEM_CACTVS_TPSA>
263

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
611.990549

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
12

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_NONSTANDARDBOND>
1  2  6
1  3  6
1  4  6
1  5  6
1  6  6
2  7  6
2  8  6
2  9  6
3  10  6
3  11  6
3  12  6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$