9571107
  -OEChem-10051719303D

 48 51  0     1  0  0  0  0  0999 V2000
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    2.0901   -0.0623    0.1886 N   0  0  3  0  0  0  0  0  0  0  0  0
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    5.5850   -0.6610    0.0883 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5628    3.5699   -0.1206 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1258    2.6509    0.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6062    3.7351   -0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1560    3.3499   -0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4838    0.2461    0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0825    1.2523    0.4535 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5756    1.3181    0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1580   -1.0447    0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8305    0.8879    0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3864   -0.1926    0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7512   -0.4004    0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8718   -1.0904   -0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8876    2.2048   -0.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2966   -0.3549    0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3094   -1.4546   -0.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4432   -1.7343   -0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8968   -2.0834   -0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7454   -0.5584   -0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8261   -2.5538   -0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0714    2.8822    1.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8800    4.6836    0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1843    3.4700   -1.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7773    2.8450   -1.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4541    4.0382    0.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2723    1.4272    1.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0760    1.9283    0.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3639    1.7570   -0.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1632   -1.5396   -0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1502   -1.7517    0.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5016    1.7319    0.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7203    2.0004   -1.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9592    2.0513   -0.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1635   -3.1260   -0.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6927    3.7606    0.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5806    3.7560   -0.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0072   -1.9633    0.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3800   -2.3608    0.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3435   -2.1011   -1.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7704   -3.6341   -0.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 24  2  0  0  0  0
  3  9  1  0  0  0  0
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 28 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01155

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CO\N=C1/CN(CC1CN)C1=NC2=C(C=C1F)C(=O)C(=CN2C1CC1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H20FN5O4/c1-28-22-14-8-23(6-9(14)5-20)17-13(19)4-11-15(25)12(18(26)27)7-24(10-2-3-10)16(11)21-17/h4,7,9-10H,2-3,5-6,8,20H2,1H3,(H,26,27)/b22-14+

> <INCHI_KEY>
ZRCVYEYHRGVLOC-HYARGMPZSA-N

> <FORMULA>
C18H20FN5O4

> <MOLECULAR_WEIGHT>
389.3809

> <EXACT_MASS>
389.149932358

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.03845536138073824

> <JCHEM_AVERAGE_POLARIZABILITY>
39.023633096441074

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-[(4Z)-3-(aminomethyl)-4-(methoxyimino)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid

> <ALOGPS_LOGP>
-0.82

> <JCHEM_LOGP>
-0.9161604827298079

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.351400123174255

> <JCHEM_PKA_STRONGEST_BASIC>
9.41218759945778

> <JCHEM_POLAR_SURFACE_AREA>
121.35000000000001

> <JCHEM_REFRACTIVITY>
99.74079999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$