Mrv1909 11262017362D          

 32 34  0  0  0  0            999 V2000
    5.7297    1.0728    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -5.7297   -0.7067    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -4.9137   -1.2052    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0261   -0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0261    0.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6011   -0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6011    0.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8861    0.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8901   -0.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1747   -0.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1747    0.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4615    0.8258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7438    0.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7438   -0.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4615   -0.8302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2850    0.8086    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9675    1.2010    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.8925    1.4868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6815    0.1262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5441    0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5441   -0.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8291   -0.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8333    0.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1176    0.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1176   -0.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4046   -0.8256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6869   -0.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6869    0.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4046    0.8302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2280   -0.8085    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8357   -1.4868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6246   -0.1261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7  8  1  0  0  0  0
 16 17  1  0  0  0  0
  8 11  2  0  0  0  0
 16 18  2  0  0  0  0
 28  5  2  0  0  0  0
 16 19  2  0  0  0  0
 10  9  2  0  0  0  0
  9  6  1  0  0  0  0
 20 21  2  0  0  0  0
 10 11  1  0  0  0  0
 21 22  1  0  0  0  0
 22 25  2  0  0  0  0
 27  4  1  0  0  0  0
 24 23  2  0  0  0  0
 23 20  1  0  0  0  0
 24 25  1  0  0  0  0
  4 14  2  0  0  0  0
 13  5  1  0  0  0  0
  6  7  2  0  0  0  0
 10 15  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 11 12  1  0  0  0  0
 21 30  1  0  0  0  0
 30  3  1  0  0  0  0
 12 13  2  0  0  0  0
 30 31  2  0  0  0  0
 13 14  1  0  0  0  0
 30 32  2  0  0  0  0
M  CHG  4   1   1   2   1   3  -1  17  -1
M  END
> <DATABASE_ID>
DB15951

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[Na+].[O-]S(=O)(=O)C1=CC=C2NC3=CC4=NC5=CC(=CC=C5NC4=CC3=NC2=C1)S([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H12N4O6S2.2Na/c23-29(24,25)9-1-3-11-13(5-9)21-17-8-16-18(7-15(17)19-11)22-14-6-10(30(26,27)28)2-4-12(14)20-16;;/h1-8,19-20H,(H,23,24,25)(H,26,27,28);;/q;2*+1/p-2

> <INCHI_KEY>
XLNKBYYWZULHIR-UHFFFAOYSA-L

> <FORMULA>
C18H10N4Na2O6S2

> <MOLECULAR_WEIGHT>
488.4

> <EXACT_MASS>
487.98371497

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0061608014994082305

> <JCHEM_AVERAGE_POLARIZABILITY>
42.829481576019504

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
disodium 5,12-dihydro-5,7,12,14-tetraazapentacene-2,9-disulfonate

> <ALOGPS_LOGP>
1.22

> <JCHEM_LOGP>
1.8732031779357763

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-2.11094873121847

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.7317963167025447

> <JCHEM_PKA_STRONGEST_BASIC>
5.921521441275427

> <JCHEM_POLAR_SURFACE_AREA>
163.17999999999998

> <JCHEM_REFRACTIVITY>
115.32139999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1S,15R,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15951

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Azapentacene

> <SYNONYMS>
Sodium 5,12-dihydroazapentacene disulfonate; Sodium dihydroazapentacene polysulfonate

> <INTERNATIONAL_BRANDS>
Quinax

$$$$