Mrv1533004161520512D          

 22 25  0  0  0  0            999 V2000
    4.4208    1.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4648    0.5114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2002    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8917    0.5875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2441   -0.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5526   -1.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5965   -1.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3319   -2.3340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8172   -0.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1257   -1.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3902   -0.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4481   -1.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8065   -0.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9348    0.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2932    0.7263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7047    0.5040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9997    1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8236    1.2320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0378    0.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7732    0.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3463   -0.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2908   -1.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
  2 20  1  0  0  0  0
  9 20  1  0  0  0  0
 19 21  1  0  0  0  0
 11 21  2  0  0  0  0
 16 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM042823

> <DATABASE_NAME>
chemdb

> <SMILES>
CN1C(=O)C=C(CO)C2=CC3=C4N(COC4=C12)C(=O)C=C3C

> <INCHI_IDENTIFIER>
InChI=1S/C16H14N2O4/c1-8-3-13(21)18-7-22-16-14-11(5-10(8)15(16)18)9(6-19)4-12(20)17(14)2/h3-5,19H,6-7H2,1-2H3

> <INCHI_KEY>
HKMUGCUFXWTNSP-UHFFFAOYSA-N

> <FORMULA>
C16H14N2O4

> <MOLECULAR_WEIGHT>
298.298

> <EXACT_MASS>
298.095356939

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
30.48480788741552

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(hydroxymethyl)-3,10-dimethyl-15-oxa-3,13-diazatetracyclo[7.6.1.0²,⁷.0¹³,¹⁶]hexadeca-1,5,7,9(16),10-pentaene-4,12-dione

> <ALOGPS_LOGP>
0.31

> <JCHEM_LOGP>
0.0480937913333328

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.92942776868275

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3532474270363863

> <JCHEM_POLAR_SURFACE_AREA>
70.08000000000001

> <JCHEM_REFRACTIVITY>
80.3746

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.47e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(hydroxymethyl)-3,10-dimethyl-15-oxa-3,13-diazatetracyclo[7.6.1.0²,⁷.0¹³,¹⁶]hexadeca-1,5,7,9(16),10-pentaene-4,12-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
nybomycin

> <CAS>
30408-30-1

$$$$