Q22
  Mrv0541 02241214062D          

 30 34  0  0  0  0            999 V2000
    0.0134    1.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7279    2.3749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4423    1.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1568    2.3749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8713    1.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5857    2.3749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8713    1.1374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1568    0.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1568   -0.1001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4423    1.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7279    0.7249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0134    1.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7011    0.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7011   -0.1001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0422   -0.4581    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6470    0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4353   -0.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6189   -0.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0141   -1.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2258   -1.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2886   -1.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1136   -1.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6280   -1.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4163   -1.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4444   -0.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0491    0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8375   -0.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0211   -0.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8094   -1.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0448    0.1193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 15 30  1  6  0  0  0
 16 17  2  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
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 28  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08448

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12C=CCC=C1C=CC1=CC(O)=CC=C1N2CC1=NC2=C(N)N=C(N)N=C2N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H19N7O/c22-19-18-20(27-21(23)26-19)24-10-14(25-18)11-28-16-4-2-1-3-12(16)5-6-13-9-15(29)7-8-17(13)28/h2-10,16,29H,1,11H2,(H4,22,23,24,26,27)/t16-/m0/s1

> <INCHI_KEY>
PCBWLKUEKANDCL-INIZCTEOSA-N

> <FORMULA>
C21H19N7O

> <MOLECULAR_WEIGHT>
385.4219

> <EXACT_MASS>
385.165108265

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0005952287966000497

> <JCHEM_AVERAGE_POLARIZABILITY>
39.74646966124125

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S)-2-[(2,4-diaminopteridin-6-yl)methyl]-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-3,5,7,9,11,14-hexaen-6-ol

> <ALOGPS_LOGP>
2.44

> <JCHEM_LOGP>
2.327464993

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.865532529840856

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.158068189841767

> <JCHEM_PKA_STRONGEST_BASIC>
1.8102801507410684

> <JCHEM_POLAR_SURFACE_AREA>
127.07

> <JCHEM_REFRACTIVITY>
117.42469999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08448

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(4aS)-5-[(2,4-diaminopteridin-6-yl)methyl]-4a,5-dihydro-2H-dibenzo[b,f]azepin-8-ol

$$$$