153948
  -OEChem-10051720473D

 37 40  0     1  0  0  0  0  0999 V2000
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   -2.2029    1.7810    1.4852 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3856    1.1878    1.9213 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5828    0.8977    1.6963 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1479    3.4691   -1.8344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3775   -3.1242    0.3723 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2693   -0.8282   -0.4053 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1156   -0.9053    1.0348 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0867    2.3979   -0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7827    0.4512    0.1084 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2870    1.3501   -1.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6341    0.2844    1.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9283    1.2437    0.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5488   -1.9887   -0.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051    2.5412   -1.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799   -2.0840    0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -1.0474   -1.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4132   -0.9223    1.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2711   -2.9719   -0.9612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4530   -2.3785   -1.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5198   -0.4659    0.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8530    0.8804    0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1918   -1.4003    0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8793    1.3007   -0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2179   -0.9798   -0.8327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5617    0.3706   -0.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2614    1.7056   -0.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3475    0.8643   -2.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7993    3.0867    0.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1219   -0.2491   -1.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3858   -0.2887    2.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6307   -1.9335    2.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9758   -4.0072   -1.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2367   -2.8640   -2.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9421   -2.4559    0.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1342    2.3566   -0.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7409   -1.7175   -1.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 22  1  0  0  0  0
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  4 13  2  0  0  0  0
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  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  0  0  0  0
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  9 29  1  0  0  0  0
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 25 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05327

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
FC1=C(CN2C(=O)C3=CC=CN3[C@@]3(CC(=O)NC3=O)C2=O)C=CC(Br)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H11BrFN3O4/c18-10-4-3-9(11(19)6-10)8-21-14(24)12-2-1-5-22(12)17(16(21)26)7-13(23)20-15(17)25/h1-6H,7-8H2,(H,20,23,25)/t17-/m1/s1

> <INCHI_KEY>
QCVNMNYRNIMDKV-QGZVFWFLSA-N

> <FORMULA>
C17H11BrFN3O4

> <MOLECULAR_WEIGHT>
420.189

> <EXACT_MASS>
418.991696707

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.006055283127564471

> <JCHEM_AVERAGE_POLARIZABILITY>
35.01466824986028

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-2'-[(4-bromo-2-fluorophenyl)methyl]-2',3'-dihydro-1'H-spiro[pyrrolidine-3,4'-pyrrolo[1,2-a]pyrazine]-1',2,3',5-tetrone

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
1.7872718989999998

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.940129462012333

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.215227776161763

> <JCHEM_PKA_STRONGEST_BASIC>
-6.9339760147730365

> <JCHEM_POLAR_SURFACE_AREA>
88.48

> <JCHEM_REFRACTIVITY>
90.49790000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$