126485502
  -OEChem-11182216373D

 46 49  0     0  0  0  0  0  0999 V2000
    1.6495    0.3183    2.5922 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2584   -1.9372   -1.1090 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6449    2.3784    1.9865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8793   -1.8779    0.3894 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346   -2.0027    0.6947 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3559    0.3118   -0.2720 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0059    0.8085    0.0919 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0268   -0.8901    0.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4818   -2.5039   -0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0147    0.2091   -0.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8576    1.3356    0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0345   -2.1155   -0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124   -0.9495   -0.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8957    0.2058    1.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7849    1.3886    1.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7959   -2.7928    0.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4779   -1.0783   -1.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0392    0.1729   -1.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7230    2.4270    0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6511   -1.3955   -0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1386   -2.4329    0.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8208   -0.7185   -0.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8998    1.2616   -1.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7419    2.3869   -0.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0509   -1.0193    0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6200    0.9510   -0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7452    2.2923   -0.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7706    0.2595    0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9994    2.8926   -0.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0882    2.1142   -0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5581   -3.5980   -0.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8673   -2.1626   -1.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7840   -2.1293    1.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4078   -3.6020    1.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1571   -0.5462   -1.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1839   -0.6928   -2.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6204    3.3162    0.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7671   -2.9699    1.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1818    0.0693   -1.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6935    1.2314   -2.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4125    3.2338   -0.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5906    0.9398   -0.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8741    2.8799   -0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7932   -0.7826    0.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1208    3.9366   -0.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0881    2.5350   -0.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 13  2  0  0  0  0
  3 15  2  0  0  0  0
  4 25  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 33  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  6 42  1  0  0  0  0
  7 28  1  0  0  0  0
  7 30  2  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 12  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
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 16 21  1  0  0  0  0
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 20 25  1  0  0  0  0
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 30 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17136

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ClC1=C(NCC2=CC=C(C=C2)C(=O)NC2=CC=CN=C2)C(=O)C2=C(C=CC=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H16ClN3O3/c24-19-20(22(29)18-6-2-1-5-17(18)21(19)28)26-12-14-7-9-15(10-8-14)23(30)27-16-4-3-11-25-13-16/h1-11,13,26H,12H2,(H,27,30)

> <INCHI_KEY>
WCXAUCDLLSWGQS-UHFFFAOYSA-N

> <FORMULA>
C23H16ClN3O3

> <MOLECULAR_WEIGHT>
417.85

> <EXACT_MASS>
417.0880191

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.002330205694976201

> <JCHEM_AVERAGE_POLARIZABILITY>
43.16170865390425

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[(3-chloro-1,4-dioxo-1,4-dihydronaphthalen-2-yl)amino]methyl}-N-(pyridin-3-yl)benzamide

> <ALOGPS_LOGP>
3.55

> <JCHEM_LOGP>
2.758697564666666

> <ALOGPS_LOGS>
-5.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.391354093674078

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.679096556635882

> <JCHEM_PKA_STRONGEST_BASIC>
4.368407904543011

> <JCHEM_POLAR_SURFACE_AREA>
88.16

> <JCHEM_REFRACTIVITY>
117.36319999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.77e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 3-[(12R,13R,22S,23S)-17-(1-butoxyethyl)-4-butyl-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentaazahexacyclo[19.2.1.1^{6,9}.1^{11,14}.1^{16,19}.0^{2,7}]heptacosa-1,6,9(27),10,14(26),15,17,19,21(24)-nonaen-23-yl]propanoate

> <JCHEM_VEBER_RULE>
0

$$$$