5281051
  -OEChem-02012014483D

 54 61  0     0  0  0  0  0  0999 V2000
   -4.8047   -0.0037    0.0079 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8048   -0.0036   -0.0053 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0791   -4.9609   -0.1211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9140    2.5124    0.0261 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9140    2.5124   -0.0253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9141   -2.5201    0.0148 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9141   -2.5200   -0.0136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7082   -0.0037    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7082   -0.0037   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4110    1.2316    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4111    1.2315   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4111   -1.2389    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4110   -1.2389   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136    2.4678    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7137    2.4678   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7137   -2.4751    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136   -2.4752   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8249    1.2630    0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8249    1.2629   -0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8249   -1.2704    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8248   -1.2704   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4849    3.6616    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4849    3.6616   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5809   -0.0036    0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5808   -0.0037   -0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4850   -3.6690    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4849   -3.6691   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5528    2.4562    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5529    2.4561   -0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5529   -2.4636    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5529   -2.4636   -0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8770    3.6588    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8770    3.6588   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8771   -3.6662    0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8770   -3.6663   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0692    5.0241   -0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0692    5.0241    0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4491    4.5848   -0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4491    4.5848    0.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4379   -4.5986    0.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4598   -4.5853   -0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0545    5.8144    0.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3247    4.9792   -1.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8762    5.4222   -1.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3248    4.9792    1.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8762    5.4222    1.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0545    5.8143   -0.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4477   -4.9977    0.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7950   -5.6030    0.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2081    3.4392    0.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2080    3.4391   -0.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3010   -1.6347    0.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3009   -1.6347   -0.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB13014

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BTXNYTINYBABQR-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CC1=C2C3=C(C)C=C(O)C4=C3C3=C5C2=C(C(O)=C1)C(=O)C1=C5C(=C(O)C=C1O)C1=C(O)C=C(O)C(C4=O)=C31

> <INCHI_IDENTIFIER>
InChI=1S/C30H16O8/c1-7-3-9(31)19-23-15(7)16-8(2)4-10(32)20-24(16)28-26-18(12(34)6-14(36)22(26)30(20)38)17-11(33)5-13(35)21(29(19)37)25(17)27(23)28/h3-6,31-36H,1-2H3

> <INCHI_KEY>
BTXNYTINYBABQR-UHFFFAOYSA-N

> <FORMULA>
C30H16O8

> <MOLECULAR_WEIGHT>
504.4432

> <EXACT_MASS>
504.084517488

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.683388285350225

> <JCHEM_AVERAGE_POLARIZABILITY>
50.98251481710413

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7,11,18,22,24-hexahydroxy-13,16-dimethyloctacyclo[13.11.1.1^{2,10}.0^{3,8}.0^{4,25}.0^{19,27}.0^{21,26}.0^{14,28}]octacosa-1(27),2(28),3,5,7,10,12,14,16,18,21,23,25-tridecaene-9,20-dione

> <ALOGPS_LOGP>
3.92

> <JCHEM_LOGP>
7.698294890666666

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.9955408984412895

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.031471087810825

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1552467186335535

> <JCHEM_POLAR_SURFACE_AREA>
155.52

> <JCHEM_REFRACTIVITY>
139.3118

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.32e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3aS,4R,10aS)-2-amino-5,10,10-trihydroxy-6-imino-1H,3aH,4H,8H,9H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate

> <JCHEM_VEBER_RULE>
0

$$$$