CM4
  Mrv0541 02241213302D          

 36 40  0  0  0  0            999 V2000
    1.1813   -1.4800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1813   -0.6550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8958   -0.2425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6103   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3247   -0.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0392   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0392   -1.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7537   -1.8925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3247   -1.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6103   -1.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8958   -1.8925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8958   -2.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4669   -1.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4669   -2.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2476   -3.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9621   -2.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6766   -3.1300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9621   -1.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2476   -1.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4669   -0.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2476   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9621   -0.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9621    0.5825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2476    0.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4669    0.5825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6766    0.9950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6766    1.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3910    2.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3910    3.0575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0585    3.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8035    4.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9785    4.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7236    3.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6063   -1.3786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6063   -0.7564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3901   -2.1844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  6  0  0  0
  1 34  1  1  0  0  0
  2  3  1  0  0  0  0
  2 20  1  6  0  0  0
  2 35  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 36  1  6  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  2  0  0  0  0
 20 25  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
 23 26  1  0  0  0  0
 24 25  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 33  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07567

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(C)C2=CC(O)=CC=C2O[C@@]([H])(C2=CC=C(OCCN3CCCC3)C=C2)[C@@]1([H])C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H31NO4/c1-19-25-18-23(31)10-13-26(25)33-28(27(19)20-4-8-22(30)9-5-20)21-6-11-24(12-7-21)32-17-16-29-14-2-3-15-29/h4-13,18-19,27-28,30-31H,2-3,14-17H2,1H3/t19-,27-,28+/m1/s1

> <INCHI_KEY>
XPVKGTWRXBSJKO-LHXLBICKSA-N

> <FORMULA>
C28H31NO4

> <MOLECULAR_WEIGHT>
445.55

> <EXACT_MASS>
445.225308485

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9849978908169619

> <JCHEM_AVERAGE_POLARIZABILITY>
49.86756976366041

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R,4S)-3-(4-hydroxyphenyl)-4-methyl-2-{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-3,4-dihydro-2H-1-benzopyran-6-ol

> <ALOGPS_LOGP>
5.26

> <JCHEM_LOGP>
5.169172443091484

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.364547970275895

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.783816096173526

> <JCHEM_PKA_STRONGEST_BASIC>
8.901761392630677

> <JCHEM_POLAR_SURFACE_AREA>
62.160000000000004

> <JCHEM_REFRACTIVITY>
129.8149

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.44e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07567

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2R,3R,4S)-3-(4-HYDROXYPHENYL)-4-METHYL-2-[4-(2-PYRROLIDIN-1-YLETHOXY)PHENYL]CHROMAN-6-OL

$$$$