9826472
  -OEChem-01162317143D

 49 51  0     0  0  0  0  0  0999 V2000
    7.9249    1.9378    1.7998 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.7992   -0.5980   -1.8478 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4486    1.3615   -1.1827 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8716   -0.3914    0.0326 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4805   -2.4162   -0.0229 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4502   -0.1136    1.1718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6510    1.8157    1.1891 O   0  5  0  0  0  0  0  0  0  0  0  0
   -6.7690    2.9486   -0.9407 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1168   -0.7448   -0.3495 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9517   -1.4915   -0.6507 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8986    0.8285    0.8941 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.5161    2.5120   -1.2736 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2572   -0.1162    0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4343   -1.7269   -0.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6189    0.3684   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4793   -0.2611   -0.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1476   -2.1883   -0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2875   -1.3332    0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9362    0.9276   -0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1747    0.6580    1.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0997   -1.1555    0.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0966   -2.5241   -1.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4660   -1.3879    0.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4630   -2.7564   -1.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1193   -0.1526   -0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5365    1.1426    1.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3144    1.2874    1.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7968   -0.7207    0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2391   -1.4627    1.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9088    0.1895   -0.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0435   -0.3677    1.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7927    2.1916   -0.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2088    3.7396   -1.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5330   -0.8665   -1.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2682    0.8191    1.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2549   -1.2916   -1.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6458   -0.5306    1.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5730   -2.9713   -2.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3998   -0.0873   -1.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9697   -0.9524    1.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9889   -3.3806   -1.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3802   -1.9392   -1.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2348    1.8880    2.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3659   -2.3947    1.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8138   -0.3751    2.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7318    1.9031   -1.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3893    3.5469   -2.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8995    4.4850   -1.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0853    4.1019   -2.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 30  1  0  0  0  0
  3 30  1  0  0  0  0
  4 30  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 28  2  0  0  0  0
  7 11  1  0  0  0  0
  8 32  2  0  0  0  0
  9 13  1  0  0  0  0
  9 28  1  0  0  0  0
  9 36  1  0  0  0  0
 10 14  1  0  0  0  0
 10 28  1  0  0  0  0
 10 42  1  0  0  0  0
 11 19  2  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 46  1  0  0  0  0
 13 16  2  0  0  0  0
 13 20  1  0  0  0  0
 14 21  2  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  2  0  0  0  0
 15 30  1  0  0  0  0
 16 34  1  0  0  0  0
 17 23  2  0  0  0  0
 17 24  1  0  0  0  0
 18 25  2  0  0  0  0
 18 29  1  0  0  0  0
 19 25  1  0  0  0  0
 19 32  1  0  0  0  0
 20 27  2  0  0  0  0
 20 35  1  0  0  0  0
 21 23  1  0  0  0  0
 21 37  1  0  0  0  0
 22 24  2  0  0  0  0
 22 38  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 39  1  0  0  0  0
 26 27  1  0  0  0  0
 27 43  1  0  0  0  0
 29 31  2  0  0  0  0
 29 44  1  0  0  0  0
 31 45  1  0  0  0  0
 33 47  1  0  0  0  0
 33 48  1  0  0  0  0
 33 49  1  0  0  0  0
M  CHG  2   7  -1  11   1
M  END
> <DATABASE_ID>
DBMET03578

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CNC(=O)C1=[N+]([O-])C=CC(OC2=CC=C(NC(=O)NC3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H16ClF3N4O4/c1-26-19(30)18-11-15(8-9-29(18)32)33-14-5-2-12(3-6-14)27-20(31)28-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,27,28,31)

> <INCHI_KEY>
BQAZCCVUZDIZDC-UHFFFAOYSA-N

> <FORMULA>
C21H16ClF3N4O4

> <MOLECULAR_WEIGHT>
480.83

> <EXACT_MASS>
480.0812172

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.000394002962771256

> <JCHEM_AVERAGE_POLARIZABILITY>
42.12667507262456

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)phenoxy]-2-(methylcarbamoyl)pyridin-1-ium-1-olate

> <ALOGPS_LOGP>
4.10

> <JCHEM_LOGP>
3.134910594999999

> <ALOGPS_LOGS>
-5.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.585900287424437

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.436402174936777

> <JCHEM_PKA_STRONGEST_BASIC>
-0.17779472859514858

> <JCHEM_POLAR_SURFACE_AREA>
106.4

> <JCHEM_REFRACTIVITY>
118.08010000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.78e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

> <JCHEM_VEBER_RULE>
0

$$$$