GEQ
  Mrv0541 02231217352D          

 30 35  0  0  0  0            999 V2000
    0.2373   -3.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2373   -2.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9518   -1.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6662   -2.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6662   -3.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9518   -3.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1233   -4.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9438   -4.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2793   -3.6435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4772   -1.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1916   -2.2664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4772   -1.0289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1916   -0.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1916    0.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4772    0.6211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2373    0.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2373   -0.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4772    1.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1903    1.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9972    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5493    2.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2943    3.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4874    3.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0647    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1446    1.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9516    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5036    2.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2487    3.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4417    3.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8897    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 25  1  0  0  0  0
 19 20  2  0  0  0  0
 19 24  1  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
 24 30  1  0  0  0  0
 25 26  2  0  0  0  0
 25 30  1  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
 29 30  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04289

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C(N1CCN(CC1)C1C2=CC=CC=C2C2=CC=CC=C12)C1=CC2=C(NC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H23N3O/c30-26(19-9-10-24-18(17-19)11-12-27-24)29-15-13-28(14-16-29)25-22-7-3-1-5-20(22)21-6-2-4-8-23(21)25/h1-12,17,25,27H,13-16H2

> <INCHI_KEY>
YYMZSGIXLQPFAC-UHFFFAOYSA-N

> <FORMULA>
C26H23N3O

> <MOLECULAR_WEIGHT>
393.4803

> <EXACT_MASS>
393.184112373

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.6198323198815642

> <JCHEM_AVERAGE_POLARIZABILITY>
44.28503262302977

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[4-(9H-fluoren-9-yl)piperazine-1-carbonyl]-1H-indole

> <ALOGPS_LOGP>
4.07

> <JCHEM_LOGP>
4.399812664333334

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.542997452545656

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.905415045651317

> <JCHEM_PKA_STRONGEST_BASIC>
7.212299022739592

> <JCHEM_POLAR_SURFACE_AREA>
39.34

> <JCHEM_REFRACTIVITY>
120.04000000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04289

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01584

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Genz-10850

$$$$