Mrv1909 12231916342D          

 42 46  0  0  0  0            999 V2000
    1.2366    2.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5221    2.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5221    1.3844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2366    0.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9511    1.3844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9511    2.2095    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7357    1.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2206    1.7970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7357    2.4645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0712    0.3758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8917    0.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3766    0.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0411    1.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0712    3.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8917    3.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3766    2.6369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1922    0.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6212    0.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3356    1.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0501    0.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4555    0.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4555    0.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7646   -0.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0501    0.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7646    1.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1935   -0.2654    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3356    2.2095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9067    1.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1935    2.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9943    3.0334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9079    0.5606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6679   -1.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1570   -1.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5695   -2.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1570   -3.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6679   -3.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0804   -2.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9054   -2.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3945   -2.4795    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2195   -2.4793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3945   -1.6545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3945   -3.3044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 13  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  3 17  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 21 25  2  0  0  0  0
 24 20  2  0  0  0  0
 20 25  1  0  0  0  0
 22 26  1  0  0  0  0
 19 27  2  0  0  0  0
 18 28  1  0  0  0  0
 17 28  1  0  0  0  0
 16 29  1  0  0  0  0
  6 30  1  1  0  0  0
  5 31  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 32 37  2  0  0  0  0
 37 38  1  0  0  0  0
 34 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 39 42  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001873

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC=C(C=C1)S(O)(=O)=O.[H][C@]12CCN(CCCC(=O)C3=CC=C(F)C=C3)C[C@@]1([H])C1=C3N2CCN(C)C3=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H28FN3O.C7H8O3S/c1-26-14-15-28-21-11-13-27(16-20(21)19-4-2-5-22(26)24(19)28)12-3-6-23(29)17-7-9-18(25)10-8-17;1-6-2-4-7(5-3-6)11(8,9)10/h2,4-5,7-10,20-21H,3,6,11-16H2,1H3;2-5H,1H3,(H,8,9,10)/t20-,21-;/m0./s1

> <INCHI_KEY>
LHAPOGAFBLSJJQ-GUTACTQSSA-N

> <FORMULA>
C31H36FN3O4S

> <MOLECULAR_WEIGHT>
565.7

> <EXACT_MASS>
565.241055988

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9670590595445434

> <JCHEM_AVERAGE_POLARIZABILITY>
43.16224503179873

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(4-fluorophenyl)-4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one; 4-methylbenzene-1-sulfonic acid

> <ALOGPS_LOGP>
3.87

> <JCHEM_LOGP>
3.5850946679999995

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.614662723599498

> <JCHEM_PKA_STRONGEST_BASIC>
8.465747281207193

> <JCHEM_POLAR_SURFACE_AREA>
26.79

> <JCHEM_REFRACTIVITY>
116.42320000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-fluorophenyl)-4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-5(16),6,8-trien-12-yl]butan-1-one

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001873

> <NAME>
Lumateperone tosylate

> <DRUG_DRUGBANK_ID>
DB06077

> <DRUG_NAME>
Lumateperone

> <CAS_NUMBER>
1187020-80-9

> <UNII>
JIE88N006O

$$$$