Mrv0541 02231216162D          

 37 40  0  0  0  0            999 V2000
   11.4393   -9.6114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2878  -12.9149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5869  -14.1486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7447  -10.8374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0193  -13.3238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7450  -11.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4394  -10.4361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0305  -10.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3128  -10.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1441  -10.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8882  -11.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1627  -12.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4598  -12.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0158  -12.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4604  -12.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3128  -11.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6026  -10.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5984  -12.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8881  -10.8423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4482  -11.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1627  -12.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1442  -11.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8585  -10.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0164  -12.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7311  -13.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7338  -12.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7338  -12.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4482  -13.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1808  -13.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8587  -12.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5730  -10.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5731  -11.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8868  -12.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5862  -13.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3148  -12.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0192  -14.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9895  -13.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2 34  1  0  0  0  0
  2 37  1  0  0  0  0
  3 34  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 26  1  0  0  0  0
  5 35  1  0  0  0  0
  5 36  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 16  2  0  0  0  0
  9 17  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  2  0  0  0  0
 11 19  1  0  0  0  0
 12 20  2  0  0  0  0
 12 21  1  0  0  0  0
 13 15  2  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 20 27  1  0  0  0  0
 21 28  2  0  0  0  0
 22 30  1  0  0  0  0
 23 31  1  0  0  0  0
 24 25  2  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 29 33  2  0  0  0  0
 30 32  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02545

> <DATABASE_NAME>
drugbank

> <SMILES>
COC(=O)\C=C\C1=CC(=CC=C1)N(CC1=CC=C(C=C1)C1=CC=C(C=C1)N(C)C)C(=O)C1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C32H36N2O3/c1-33(2)29-19-17-27(18-20-29)26-15-12-25(13-16-26)23-34(32(36)28-9-5-4-6-10-28)30-11-7-8-24(22-30)14-21-31(35)37-3/h7-8,11-22,28H,4-6,9-10,23H2,1-3H3/b21-14+

> <INCHI_KEY>
VLQTUNDJHLEFEQ-KGENOOAVSA-N

> <FORMULA>
C32H36N2O3

> <MOLECULAR_WEIGHT>
496.6398

> <EXACT_MASS>
496.272593028

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.006603094849983958

> <JCHEM_AVERAGE_POLARIZABILITY>
57.43135746834213

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2E)-3-[3-(N-{[4'-(dimethylamino)-[1,1'-biphenyl]-4-yl]methyl}cyclohexaneamido)phenyl]prop-2-enoate

> <ALOGPS_LOGP>
6.54

> <JCHEM_LOGP>
7.210334640999999

> <ALOGPS_LOGS>
-6.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.822624732650828

> <JCHEM_POLAR_SURFACE_AREA>
49.85000000000001

> <JCHEM_REFRACTIVITY>
151.18750000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.33e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02545

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01424

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Fexaramine

$$$$