11494412
  -OEChem-10051722423D

 47 52  0     1  0  0  0  0  0999 V2000
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   -4.2739   -0.4257   -0.7755 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3055    1.5905   -0.6404 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3545    1.3758    0.4754 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0143    1.0209   -0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7703   -0.3687   -0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4998   -0.2667   -0.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9976    1.6531    0.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3400    0.9772    1.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6117   -1.4749   -0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4128    0.4198    0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9798   -0.3813    1.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9729   -1.4043    0.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2152    3.0934   -0.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9400    2.7503    0.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0127   -1.3620   -1.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4424   -0.9731    0.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1182   -2.5453   -1.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5515    0.7268   -0.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8377   -2.4910   -1.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6206   -1.4799   -0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5779   -1.8547    1.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9789   -2.8295   -0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9235   -3.2073    1.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1060   -3.6850    0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6534    1.2010   -1.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8866    1.0686    1.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0294    2.6268    0.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1869    1.5856    2.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9729    1.5267    0.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4189   -0.8112    2.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0063   -0.2257    1.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2669   -2.3879    0.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7002   -1.1030   -0.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3746    4.6515    0.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0253   -1.3451   -1.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7276   -3.4335   -1.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9175    1.6555   -1.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4720   -3.3394   -2.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8992   -3.2024   -0.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2606   -3.8915    1.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3547   -4.7394    0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 18  2  0  0  0  0
  3  9  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB12200

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UCEQXRCJXIVODC-PMACEKPBSA-N/SDF?record_type=3d

> <SMILES>
O=C1NC(=O)[C@H]([C@@H]1C1=CNC2=CC=CC=C12)C1=CN2CCCC3=C2C1=CC=C3

> <INCHI_IDENTIFIER>
InChI=1S/C23H19N3O2/c27-22-19(16-11-24-18-9-2-1-7-14(16)18)20(23(28)25-22)17-12-26-10-4-6-13-5-3-8-15(17)21(13)26/h1-3,5,7-9,11-12,19-20,24H,4,6,10H2,(H,25,27,28)/t19-,20-/m0/s1

> <INCHI_KEY>
UCEQXRCJXIVODC-PMACEKPBSA-N

> <FORMULA>
C23H19N3O2

> <MOLECULAR_WEIGHT>
369.424

> <EXACT_MASS>
369.147726864

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
39.511698619936325

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,4R)-3-{1-azatricyclo[6.3.1.0^{4,12}]dodeca-2,4,6,8(12)-tetraen-3-yl}-4-(1H-indol-3-yl)pyrrolidine-2,5-dione

> <ALOGPS_LOGP>
4.04

> <JCHEM_LOGP>
3.265766163999999

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.068517649869722

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.72287368663641

> <JCHEM_PKA_STRONGEST_BASIC>
-8.610658814291416

> <JCHEM_POLAR_SURFACE_AREA>
66.89

> <JCHEM_REFRACTIVITY>
106.60069999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4R)-3-{1-azatricyclo[6.3.1.0^{4,12}]dodeca-2,4,6,8(12)-tetraen-3-yl}-4-(1H-indol-3-yl)pyrrolidine-2,5-dione

> <JCHEM_VEBER_RULE>
0

$$$$