216
  Mrv0541 02241213042D          

 34 36  0  0  0  0            999 V2000
   -1.2509   -1.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6099    0.8255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4803    1.8735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0986   -0.7634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9911    0.2478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6897   -0.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7803   -0.2986    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8419    0.5241    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2371    1.0852    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5786    0.9622    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2216   -1.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4234   -2.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1914   -1.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4947   -0.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4947   -1.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2092   -1.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2092   -2.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4947   -3.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7803   -2.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7803   -1.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0434    1.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6854    2.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1502    3.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7922    3.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0305    3.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4952    3.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1373    2.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8138    0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2786   -0.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9206   -1.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8021   -0.8822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3117    0.1773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8012    1.2363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1622    0.9404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  8  2  1  1  0  0  0
  9  3  1  6  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  1  0  0  0
  7 31  1  6  0  0  0
  8  9  1  0  0  0  0
  8 32  1  6  0  0  0
  9 10  1  0  0  0  0
  9 33  1  1  0  0  0
 10 21  1  6  0  0  0
 10 34  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
> <DATABASE_ID>
DB06910

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CC2=CC=CC=C2)N(CC=C)C(=O)N(CC=C)[C@]([H])(CC2=CC=CC=C2)[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C25H30N2O3/c1-3-15-26-21(17-19-11-7-5-8-12-19)23(28)24(29)22(27(16-4-2)25(26)30)18-20-13-9-6-10-14-20/h3-14,21-24,28-29H,1-2,15-18H2/t21-,22-,23+,24+/m1/s1

> <INCHI_KEY>
IWJSQELMWLOYSO-LWSSLDFYSA-N

> <FORMULA>
C25H30N2O3

> <MOLECULAR_WEIGHT>
406.5173

> <EXACT_MASS>
406.225642836

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-5.873959490114287e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
44.57511219888427

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(prop-2-en-1-yl)-1,3-diazepan-2-one

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
3.706978004999999

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.652917229182268

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.229737531865345

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6198168410508682

> <JCHEM_POLAR_SURFACE_AREA>
64.01

> <JCHEM_REFRACTIVITY>
119.08640000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06910

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[4-R-(4-ALPHA,6-BETA,7-BETA]-HEXAHYDRO-5,6-DI(HYDROXY)-1,3-DI(ALLYL)-4,7-BISPHENYLMETHYL)-2H-1,3-DIAZEPINONE

$$$$