Mrv1718012241702132D          

 45 49  0  0  0  0            999 V2000
   -4.4217    4.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4217    4.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2734    1.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8568    1.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4484    1.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5638   -0.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1349   -0.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5638   -0.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1349   -0.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2734    2.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4484    2.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7072    2.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9928    4.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9928    2.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2783    3.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5638    1.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8493    0.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8493   -1.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8568    2.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1349    1.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8493    1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1349    2.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5638    2.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5965   -0.6837    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9420   -1.1859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4888    0.1341    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1798   -0.8702    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5253   -1.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7266    0.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8493   -2.1289    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8493    2.8210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7072    3.6460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2783    2.8210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3587   -0.9994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0497   -2.0039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1434    0.6364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7631   -1.0567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6330   -2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190    1.2678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0721   -0.0523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2510   -0.1815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7042   -1.5016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8343   -0.3680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4176   -0.5545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3812    0.9521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 11 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 17  6  2  0  0  0  0
 17  7  1  0  0  0  0
 18  8  2  0  0  0  0
 18  9  1  0  0  0  0
 19  4  1  0  0  0  0
 19 10  1  0  0  0  0
 20  5  1  0  0  0  0
 21 16  2  0  0  0  0
 21 17  1  0  0  0  0
 21 20  1  0  0  0  0
 22 11  1  0  0  0  0
 22 20  2  0  0  0  0
 23 16  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 30 18  1  0  0  0  0
 31 22  1  0  0  0  0
 31 23  2  0  0  0  0
 32  2  1  0  0  0  0
 32 12  1  0  0  0  0
 32 13  1  0  0  0  0
 33 14  1  0  0  0  0
 33 15  1  0  0  0  0
 33 23  1  0  0  0  0
 24 34  1  0  0  0  0
 25 35  1  0  0  0  0
 26 36  1  0  0  0  0
 37 28  2  0  0  0  0
 38 28  1  0  0  0  0
 39 29  1  0  0  0  0
 27 40  1  0  0  0  0
 40 29  1  0  0  0  0
 24 41  1  6  0  0  0
 25 42  1  1  0  0  0
 26 43  1  1  0  0  0
 27 44  1  6  0  0  0
 45 29  1  0  0  0  0
 39  4  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01891

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(O)[C@@]([H])(O)C([H])(OC2CCCC3=C(CC2)C(=CC(=N3)N2CCN(CC)CC2)C2=CC=C(F)C=C2)O[C@]([H])(C(O)=O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C29H38FN3O7/c1-2-32-12-14-33(15-13-32)23-16-21(17-6-8-18(30)9-7-17)20-11-10-19(4-3-5-22(20)31-23)39-29-26(36)24(34)25(35)27(40-29)28(37)38/h6-9,16,19,24-27,29,34-36H,2-5,10-15H2,1H3,(H,37,38)/t19?,24-,25-,26+,27-,29?/m0/s1

> <INCHI_KEY>
CBWQMZPHPBVUGV-OWECDQGASA-N

> <FORMULA>
C29H38FN3O7

> <MOLECULAR_WEIGHT>
559.635

> <EXACT_MASS>
559.269378739

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
59.06169414821642

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-6-{[2-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)-5H,6H,7H,8H,9H,10H-cycloocta[b]pyridin-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.44

> <JCHEM_LOGP>
0.06506856515527325

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.227640436846556

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.367980542891183

> <JCHEM_PKA_STRONGEST_BASIC>
7.965066506599317

> <JCHEM_POLAR_SURFACE_AREA>
135.82000000000002

> <JCHEM_REFRACTIVITY>
145.00510000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R)-6-{[2-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)-5H,6H,7H,8H,9H,10H-cycloocta[b]pyridin-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01891

> <NAME>
M4 (Blonanserin)

$$$$