9802884
  -OEChem-03032022433D

 50 54  0     1  0  0  0  0  0999 V2000
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    3.3501    2.8488   -0.1039 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7330    2.1429    0.7224 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4230    0.1758   -0.2182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3382    0.0157   -0.1566 N   0  0  3  0  0  0  0  0  0  0  0  0
   -5.6469   -0.6768    1.2971 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239   -1.1111    0.1846 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7843   -3.0266    0.1802 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5380   -0.3503   -0.9535 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4339   -0.8319    0.4987 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0654   -0.3031   -1.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895   -0.1035    1.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2094    1.0245   -1.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2604   -2.5815    0.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5025    1.0552   -0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3649   -3.5021   -0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1148   -3.4264   -0.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2461    0.6545    1.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0094    0.3821   -0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3581   -0.1760    0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0093   -0.5658    0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499    1.2016   -0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005    1.7358   -0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7286   -0.6583    0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6285    2.1501   -0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1137    0.6209    0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0634    1.6612   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4305   -1.9296    0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5455    0.9227    0.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1011   -1.0659   -1.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2018   -1.9060    0.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7469   -1.2833   -1.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8916    0.4422   -2.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4131    0.8964    1.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7086   -0.6823    1.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4175    1.2507   -2.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5423    1.8168   -0.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7709   -2.8673    1.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9355    2.0613   -0.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2354    0.3745   -0.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4438   -0.8786    2.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127   -4.3924    0.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2618   -3.1897   -0.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1806   -2.9500   -1.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4583   -4.2869   -0.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6146    1.4021    1.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2000    0.6483    1.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4862   -1.4122    0.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8486    3.2111   -0.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6832    2.3819    0.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 27  2  0  0  0  0
  3 29  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB11453

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]12CN(C[C@@]1([H])NCCC2)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1C#N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H21FN4O3/c22-16-6-13-18(26(12-3-4-12)9-15(20(13)27)21(28)29)14(7-23)19(16)25-8-11-2-1-5-24-17(11)10-25/h6,9,11-12,17,24H,1-5,8,10H2,(H,28,29)/t11-,17+/m0/s1

> <INCHI_KEY>
LZLXHGFNOWILIY-APPDUMDISA-N

> <FORMULA>
C21H21FN4O3

> <MOLECULAR_WEIGHT>
396.422

> <EXACT_MASS>
396.159768715

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0010236656991888693

> <JCHEM_AVERAGE_POLARIZABILITY>
39.70486115594384

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]-8-cyano-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

> <ALOGPS_LOGP>
0.01

> <JCHEM_LOGP>
-0.49297377146124327

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.329347617786302

> <JCHEM_PKA_STRONGEST_BASIC>
9.491067176605503

> <JCHEM_POLAR_SURFACE_AREA>
96.66999999999999

> <JCHEM_REFRACTIVITY>
105.48239999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,4'-dihydroxy-10,10'-dioxo-5,5'-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-9H,9'H-[9,9'-bianthracene]-2,2'-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$