24771867
  -OEChem-02282018153D

 57 61  0     0  0  0  0  0  0999 V2000
    3.0786    3.4058    3.3951 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2141   -0.9266    0.2721 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4139    1.1185   -1.7694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1886   -0.3521   -0.1426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6220    3.4185    0.1036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4011    2.3198   -0.7874 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4701   -1.9569    0.1785 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7813   -1.2142    0.3984 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8642   -3.5232   -0.2759 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7423   -2.1383   -0.4985 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1718   -0.1914    1.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5319    0.1282    1.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5122   -1.3747    0.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4154   -0.6672    0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1656   -2.5973    0.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6017   -2.7552    1.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3014    0.0726   -0.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4304    0.6613    2.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1145    1.2352    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4219   -3.6375    0.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0114    1.7693    2.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3551    2.0517    2.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3955   -2.3013   -0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7611    0.9328   -1.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6829   -0.1024   -0.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6024    1.6180   -2.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6145   -1.0343   -0.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5242    0.5828   -1.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9840    1.4431   -2.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9866   -1.2327   -0.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1070    0.2585   -0.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8511   -0.1384   -0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3435    1.1544   -0.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9715    1.3529   -0.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9513    2.0159   -2.7762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2289    2.3105   -0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6178   -1.7061   -0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7483   -2.5164    2.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9017   -3.8049    0.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6202    0.4596    2.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1681    1.4639    1.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8525   -4.6235   -0.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4010    2.3938    3.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1842   -3.0196   -0.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2563    2.3021   -3.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5998    0.4464   -1.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6403    1.9761   -3.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3208   -2.2604   -0.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0538    0.4570   -0.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5488    2.3463   -0.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8587    2.0414   -2.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1956    1.6565   -3.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3037    3.0379   -2.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4025   -2.2844   -0.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.7071   -1.6886    0.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2254    4.1919    0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB05220

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC(NC2=NC=C3CN=C(C4=CC(Cl)=CC=C4C3=N2)C2=C(OC)C=CC=C2F)=CC=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H20ClFN4O4/c1-36-21-5-3-4-20(29)23(21)25-19-10-15(28)6-8-17(19)24-14(12-30-25)13-31-27(33-24)32-16-7-9-18(26(34)35)22(11-16)37-2/h3-11,13H,12H2,1-2H3,(H,34,35)(H,31,32,33)

> <INCHI_KEY>
ZLHFILGSQDJULK-UHFFFAOYSA-N

> <FORMULA>
C27H20ClFN4O4

> <MOLECULAR_WEIGHT>
518.93

> <EXACT_MASS>
518.115711

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9981166881278789

> <JCHEM_AVERAGE_POLARIZABILITY>
52.306709624419206

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{[13-chloro-10-(2-fluoro-6-methoxyphenyl)-3,5,9-triazatricyclo[9.4.0.0^{2,7}]pentadeca-1(15),2,4,6,9,11,13-heptaen-4-yl]amino}-2-methoxybenzoic acid

> <ALOGPS_LOGP>
5.00

> <JCHEM_LOGP>
5.498932304339473

> <ALOGPS_LOGS>
-5.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.148174915409465

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.276414030880118

> <JCHEM_PKA_STRONGEST_BASIC>
3.0126536175977052

> <JCHEM_POLAR_SURFACE_AREA>
105.93

> <JCHEM_REFRACTIVITY>
137.20639999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.49e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-saccharopine

> <JCHEM_VEBER_RULE>
0

$$$$