24794418
  -OEChem-01162022533D

 55 58  0     0  0  0  0  0  0999 V2000
    6.5180    3.1934    0.4524 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7027   -1.1967    2.7380 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0802    4.1109   -0.3434 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1990   -3.6853   -0.2794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9504    0.8152    0.9830 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0181    0.7346    1.2839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8240   -2.1275    1.7956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6566   -0.2926   -0.2145 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3250   -0.4294    0.2421 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7427    0.1391   -1.8294 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3619    2.4184   -1.7749 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4901   -1.3914    0.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3771   -0.1746    0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9500   -2.5306   -0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5464    0.8521   -0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0612   -1.5148   -0.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2773   -2.5970   -0.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1246   -1.3668    0.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0343   -0.1335    0.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9277    0.6630   -0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0211    2.1421   -0.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7151   -0.8232    1.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6922    0.8475   -0.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4584   -3.7288   -1.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7837    1.7639   -0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8771    3.2428   -0.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7117    0.4495    1.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0539   -0.5316    1.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0309    1.1390    0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2584    3.0538   -0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6400   -5.0020   -1.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9268    0.5593    0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6891    1.6161   -0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0715   -0.7073   -0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5748    1.3560   -1.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9848   -0.8636   -1.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0403   -1.5751   -1.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6226   -3.5275   -1.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425    0.1180   -0.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3789   -0.3201   -0.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9586    2.3386   -0.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2730   -1.5946    2.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1726    1.3936   -1.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1321   -3.7200   -2.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7807   -2.8701   -1.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8591    1.6182   -0.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4695    4.2469   -0.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5241    1.9129   -0.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0561   -5.0704   -2.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2898   -5.8805   -1.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0440   -5.0401   -0.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5040   -1.5601    0.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1371   -1.8319   -1.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9935    2.2008   -2.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9984    3.3608   -1.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  2 28  1  0  0  0  0
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  7 18  2  0  0  0  0
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M  END
> <DATABASE_ID>
DB12064

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOC1=C(C(=O)NC2=CC=C(OC3=C(Cl)C(N)=NC=C3)C(F)=C2)C(=O)N(C=C1)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H19ClF2N4O4/c1-2-35-19-10-12-32(16-6-3-14(27)4-7-16)25(34)21(19)24(33)31-15-5-8-18(17(28)13-15)36-20-9-11-30-23(29)22(20)26/h3-13H,2H2,1H3,(H2,29,30)(H,31,33)

> <INCHI_KEY>
VNBRGSXVFBYQNN-UHFFFAOYSA-N

> <FORMULA>
C25H19ClF2N4O4

> <MOLECULAR_WEIGHT>
512.893

> <EXACT_MASS>
512.106289233

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.08465205549123359

> <JCHEM_AVERAGE_POLARIZABILITY>
49.22685507988127

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{4-[(2-amino-3-chloropyridin-4-yl)oxy]-3-fluorophenyl}-4-ethoxy-1-(4-fluorophenyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

> <ALOGPS_LOGP>
4.46

> <JCHEM_LOGP>
3.928258060999999

> <ALOGPS_LOGS>
-5.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.65446303784337

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.823653468925295

> <JCHEM_PKA_STRONGEST_BASIC>
5.96605964851388

> <JCHEM_POLAR_SURFACE_AREA>
106.78

> <JCHEM_REFRACTIVITY>
132.79870000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bromopride

> <JCHEM_VEBER_RULE>
0

$$$$