Mrv1572004221606212D          

 34 39  0  0  0  0            999 V2000
   14.6616    0.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8638    0.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1953    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7214    2.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4102    2.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8784    1.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2829    1.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4826    3.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6305    2.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2481    3.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2881    4.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5105    4.8827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5548    2.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3201    3.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6793    2.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1070    2.0532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5348    2.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2515    2.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0168    3.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0330    3.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2975    2.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4381    3.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8829    4.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4997    1.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8105    3.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2960    3.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5370    4.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5891    3.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1054    4.6229    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.7379    4.4663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9825    2.5544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8380    2.4357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8221    3.1340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1725    4.7874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
 10  9  1  0  0  0  0
 12 11  2  0  0  0  0
 15  5  1  0  0  0  0
 16  5  1  0  0  0  0
 17  4  1  0  0  0  0
 18 13  1  0  0  0  0
 19 14  1  0  0  0  0
 21  6  2  0  0  0  0
 21  9  1  0  0  0  0
 22 10  1  0  0  0  0
 22 11  1  0  0  0  0
 23 12  1  0  0  0  0
 23 20  2  0  0  0  0
 24  7  2  0  0  0  0
 24 21  1  0  0  0  0
 25 20  1  0  0  0  0
 25 22  2  0  0  0  0
 26  8  1  0  0  0  0
 28 13  1  0  0  0  0
 28 14  1  0  0  0  0
 28 27  1  0  0  0  0
 29 23  1  0  0  0  0
 30 26  1  0  0  0  0
 30 27  2  0  0  0  0
 31 15  1  0  0  0  0
 31 18  1  0  0  0  0
 31 19  1  0  0  0  0
 32 16  1  0  0  0  0
 32 24  1  0  0  0  0
 32 25  1  0  0  0  0
 33 17  1  0  0  0  0
 33 26  1  0  0  0  0
 33 28  1  0  0  0  0
 34 27  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM020066

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1=NC2CCCCN2C11CCN(CCCN2C3=CC=CC=C3CCC3=C2C=C(Cl)C=C3)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C28H35ClN4O/c29-23-12-11-22-10-9-21-6-1-2-7-24(21)32(25(22)20-23)16-5-15-31-18-13-28(14-19-31)27(34)30-26-8-3-4-17-33(26)28/h1-2,6-7,11-12,20,26H,3-5,8-10,13-19H2,(H,30,34)

> <INCHI_KEY>
PXUIZULXJVRBPC-UHFFFAOYSA-N

> <FORMULA>
C28H35ClN4O

> <MOLECULAR_WEIGHT>
479.07

> <EXACT_MASS>
478.2499395

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
54.62691137339903

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1'-(3-{14-chloro-2-azatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl}propyl)-6,7,8,8a-tetrahydro-5H-spiro[imidazo[1,2-a]pyridine-3,4'-piperidine]-2-ol

> <ALOGPS_LOGP>
4.98

> <JCHEM_LOGP>
2.898661432097761

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.458834080108076

> <JCHEM_PKA_STRONGEST_BASIC>
9.310280150496128

> <JCHEM_POLAR_SURFACE_AREA>
42.31

> <JCHEM_REFRACTIVITY>
139.24749999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1'-(3-{14-chloro-2-azatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl}propyl)-6,7,8,8a-tetrahydro-5H-spiro[imidazo[1,2-a]pyridine-3,4'-piperidine]-2-ol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Mosapramine

> <CAS>
89419-40-9

$$$$