A25
  Mrv0541 02241213212D          

 24 26  0  0  0  0            999 V2000
    0.3404   -2.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3953   -1.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400   -0.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2511   -0.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9869   -0.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0316   -1.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6780   -0.4629    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1633   -2.4219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2415   -3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1632   -0.5084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8732   -0.9286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5921   -0.5237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8643   -1.7536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3021   -0.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2933   -1.7689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0034   -2.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7222   -1.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7311   -0.9594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0211   -0.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9945   -3.0141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2755   -3.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5655   -2.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0504   -2.9780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8466   -3.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  8  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  2  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 14 19  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07311

> <DATABASE_NAME>
drugbank

> <SMILES>
ClC1=CC2=C(OCCCCCOC3=CN=CC(NC(=O)N2)=N3)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H17ClN4O3/c17-11-4-5-13-12(8-11)19-16(22)21-14-9-18-10-15(20-14)24-7-3-1-2-6-23-13/h4-5,8-10H,1-3,6-7H2,(H2,19,20,21,22)

> <INCHI_KEY>
JRSWWYITYIOHOP-UHFFFAOYSA-N

> <FORMULA>
C16H17ClN4O3

> <MOLECULAR_WEIGHT>
348.784

> <EXACT_MASS>
348.098918137

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.000696813432911701

> <JCHEM_AVERAGE_POLARIZABILITY>
34.78880518426544

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-chloro-11,17-dioxa-2,4,20,22-tetraazatricyclo[16.3.1.0^{5,10}]docosa-1(22),5(10),6,8,18,20-hexaen-3-one

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
3.011293643666667

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.393683995782453

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.156345564954997

> <JCHEM_PKA_STRONGEST_BASIC>
-0.40333886622797654

> <JCHEM_POLAR_SURFACE_AREA>
85.37

> <JCHEM_REFRACTIVITY>
92.23919999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07311

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
18-CHLORO-11,12,13,14-TETRAHYDRO-1H,10H-8,4-(AZENO)-9,15,1,3,6-BENZODIOXATRIAZACYCLOHEPTADECIN-2-ONE

$$$$