Mrv1909 11302222542D          

 42 48  0  0  1  0            999 V2000
    5.3269    1.6109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1117    1.3564    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8264    0.9442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6552    0.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2075   -0.4757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8348    0.0505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4989    0.8040    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9471    0.1907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7141    1.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5422    1.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1550    2.4178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9831    3.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9398    2.1632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7575    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5855    2.9269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1446    1.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3165    0.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1013    0.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2732   -0.3006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7037    0.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8756   -0.5984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9190    0.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3061   -0.0893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5214    0.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3495    0.9722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4353    1.2267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0481    0.6744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8762   -0.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4890   -0.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2738   -0.4302    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8866   -0.9826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4457    0.3767    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2304    0.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8328    0.9290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9623    1.5245    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7904    2.3314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9424    0.9579    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1831    0.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0570    0.4200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7471    1.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3599    1.8223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1880    2.6292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  7  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
  2 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 23 22  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  0  0  0  0
 25 26  1  1  0  0  0
 27 26  1  1  0  0  0
 27 28  1  0  0  0  0
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 30 29  1  0  0  0  0
 30 31  1  6  0  0  0
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 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 27 34  1  0  0  0  0
 35 25  1  0  0  0  0
 35 36  1  1  0  0  0
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 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 23 39  1  6  0  0  0
 35 40  1  0  0  0  0
 22 40  1  0  0  0  0
 40 41  2  0  0  0  0
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 41 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17273

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12CC(=O)O[C@@]1([H])C1=C([C@H](C)O2)C(=O)C2=C(C(O)=C3[C@H]4C[C@@H](O[C@H]5CC[C@H](O)[C@H](C)O5)[C@@](O)([C@@H](C)O4)C3=C2O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H30O12/c1-8-11(29)4-5-16(37-8)39-14-6-12-18-22(28(14,35)10(3)38-12)26(34)20-19(24(18)32)25(33)21-17(23(20)31)9(2)36-13-7-15(30)40-27(13)21/h8-14,16,27,29,32,34-35H,4-7H2,1-3H3/t8-,9-,10+,11-,12+,13-,14+,16-,27+,28-/m0/s1

> <INCHI_KEY>
HLNZYALGGXMQQC-VHAJSWNUSA-N

> <FORMULA>
C28H30O12

> <MOLECULAR_WEIGHT>
558.536

> <EXACT_MASS>
558.173726406

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.07740643968431263

> <JCHEM_AVERAGE_POLARIZABILITY>
58.00032298511716

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,7S,11S,13S,19S,20R,23R)-3,17,19-trihydroxy-23-{[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-13,20-dimethyl-8,12,21-trioxahexacyclo[17.2.2.0^{2,18}.0^{4,16}.0^{6,14}.0^{7,11}]tricosa-2,4(16),6(14),17-tetraene-5,9,15-trione

> <ALOGPS_LOGP>
1.76

> <JCHEM_LOGP>
1.3441687736666683

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.152164065430009

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.081310946027187

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1508467871415227

> <JCHEM_POLAR_SURFACE_AREA>
178.27999999999997

> <JCHEM_REFRACTIVITY>
133.72850000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,2-dimethyl-4-[(3R)-3-({[3-(methylamino)phenyl]carbamoyl}amino)-2-oxo-5-(pyridin-2-yl)-3H-1,4-benzodiazepin-1-yl]-3-oxobutyl acetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB17273

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Granaticin B

> <SYNONYMS>
8,11-ethanofuro(2,3-e)naphtho(2,3-c:6,7-c')dipyran-2,6,13(9h)-trione, 3,3a,5,8,11,13b-hexahydro-7,8,12-trihydroxy-5,9-dimethyl-15-(((2s,5s,6s)-tetrahydro-5-hydroxy-6-methyl-2h-pyran-2-yl)oxy)-, (3as,5s,8s,9r,11r,13bs,15r)-

$$$$