Mrv1718011051811342D          

 30 33  0  0  0  0            999 V2000
   -0.9639   -1.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6293   -1.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2183   -0.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4326    0.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2183    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6360    1.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1606    1.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9572    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5464    1.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7606    0.2409    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5464   -0.5556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1539    2.6576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1715    2.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9681    2.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5505    2.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3430    1.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3472    2.2694    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0510    2.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5840    0.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9079   -1.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5505   -0.4953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2560    0.2343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9639   -2.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1807   -2.4970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5957   -2.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1807   -0.6895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7471   -2.4970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3472   -0.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9480   -1.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9882   -2.6576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 23  2  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  2 25  1  0  0  0  0
  2 26  2  0  0  0  0
  3  4  1  0  0  0  0
  3 20  2  0  0  0  0
  4  5  1  0  0  0  0
  4 22  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  6  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 20 21  1  0  0  0  0
 20 29  1  0  0  0  0
 21 22  1  0  0  0  0
 21 28  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  1  0  0  0  0
 24 25  2  0  0  0  0
 29 30  3  0  0  0  0
M  END
> <DATABASE_ID>
DB12130

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@H]1OC2=C(N)N=CC(=C2)C2=C(C#N)N(C)N=C2CN(C)C(=O)C2=C1C=C(F)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C21H19FN6O2/c1-11-15-7-13(22)4-5-14(15)21(29)27(2)10-16-19(17(8-23)28(3)26-16)12-6-18(30-11)20(24)25-9-12/h4-7,9,11H,10H2,1-3H3,(H2,24,25)/t11-/m1/s1

> <INCHI_KEY>
IIXWYSCJSQVBQM-LLVKDONJSA-N

> <FORMULA>
C21H19FN6O2

> <MOLECULAR_WEIGHT>
406.421

> <EXACT_MASS>
406.155352039

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
40.421226591179064

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(16R)-19-amino-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetraazatetracyclo[16.3.1.0^{2,6}.0^{10,15}]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
1.6290581266666666

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.699621552345498

> <JCHEM_PKA_STRONGEST_BASIC>
5.706600100630436

> <JCHEM_POLAR_SURFACE_AREA>
110.06

> <JCHEM_REFRACTIVITY>
121.16890000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(16R)-19-amino-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetraazatetracyclo[16.3.1.0^{2,6}.0^{10,15}]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12130

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Lorlatinib

> <SYNONYMS>
Lorlatinib

> <PRODUCTS>
Lorbrena; Lorviqua

$$$$