446158
  -OEChem-10051720533D

 60 62  0     1  0  0  0  0  0999 V2000
   -1.3838    1.0016    3.2391 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2700    1.7394    2.9307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0577   -0.8934   -2.0768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8848   -0.8993    0.0736 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7880    0.6723   -0.6132 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5287   -0.0520    1.0944 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4354    0.8370    0.7021 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5876    0.3840    2.2199 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4922    1.3686    1.7851 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3225    1.0954    0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2237   -0.4211    1.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0521   -0.4024   -0.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4618   -2.2273   -0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3643    1.4501   -1.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5949    0.5976   -0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4929   -0.5392    0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0107   -3.1071    1.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9213    2.8697   -1.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7591    0.5519    0.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6618    0.0387    0.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5977    0.1860   -1.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4880   -1.2249   -0.9062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9415    0.0887    0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8413   -0.0709    0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7803   -0.2770   -2.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -1.3346   -1.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3330   -4.2472    0.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7576    3.8987   -1.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9520   -0.3257   -1.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8440   -0.7576   -1.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2726   -0.6816    1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1827    1.6356    0.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1278   -0.4955    2.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0164    2.2956    1.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7375    1.6397   -0.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5868    1.8501    1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6337   -1.3375    0.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4904   -0.3846    2.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5542   -2.1583   -0.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1692   -2.6575   -1.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0238    1.0777   -2.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4544    1.3527   -1.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7818    1.2729    3.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9032    2.4216    2.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2724   -2.8224    2.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    3.0745   -1.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7622    0.8695    1.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6708    0.5784    1.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6971    0.2289   -2.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5836   -1.6904   -1.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8539    0.0500    0.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7574    0.3791    0.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7891   -0.5974   -3.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6702   -1.8714   -2.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0450   -4.8515    1.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0528   -4.5955   -0.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8294    3.7518   -1.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3749    4.9105   -1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8728   -0.6859   -1.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7625   -0.8431   -1.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
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  2  9  1  0  0  0  0
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  7 11  1  0  0  0  0
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  8  9  1  0  0  0  0
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 30 60  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06910

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/IWJSQELMWLOYSO-LWSSLDFYSA-N/SDF?record_type=3d

> <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

$$$$