448545
  -OEChem-10051722423D

 57 61  0     1  0  0  0  0  0999 V2000
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   -3.5633   -2.2543   -0.5849 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5817   -1.3842    2.2477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2737   -2.3412    1.9234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0241   -0.3456    0.4678 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.5050    1.2787    1.1275 N   0  0  2  0  0  0  0  0  0  0  0  0
    2.1787    3.2570   -1.0616 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3013    3.5279   -1.6561 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4240   -4.5576   -0.8571 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9778    0.9629    1.1892 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3201    1.1350    1.9789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0024   -0.5536   -0.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2804    2.1279    0.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3933   -0.8430   -0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1081    0.0960    0.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3149    2.4770    1.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7465    2.2114   -0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0094   -2.0439   -0.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453   -0.2086    1.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0846   -2.7685    0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9334    2.9276    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3255   -2.3243   -0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0457   -1.4035    0.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2427    1.5248   -1.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5846    2.9735    0.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6154   -3.9253   -0.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2272    3.0930   -0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6021    1.6019   -1.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9440    3.0505    0.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4856   -4.4036   -1.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4527    2.3646   -0.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5840   -3.5893   -1.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0507    3.6160   -2.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9316   -3.5560   -0.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7782    0.9485    1.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2105    2.0222    2.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4622    0.3005    2.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0532    0.3124   -1.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3410   -1.3514   -1.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7024    2.1060   -0.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9897    3.0710    0.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0723    2.3456    2.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6824    3.3062    1.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4522   -2.7585   -1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0443    0.4643    1.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0752   -1.6010    0.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5893    0.9320   -1.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1999    3.5095    1.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6943   -4.4107   -0.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1698    3.2514   -1.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1190    2.9279    0.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7123    3.9303   -3.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
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M  END
> <DATABASE_ID>
DB12234

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(CC2=CC=CC=C2)CN(CC2=CN=CN2)C2=C(CN1S(=O)(=O)C1=CC=CS1)C=C(C=C2)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C25H23N5O2S2/c26-13-20-8-9-24-21(11-20)15-30(34(31,32)25-7-4-10-33-25)23(12-19-5-2-1-3-6-19)17-29(24)16-22-14-27-18-28-22/h1-11,14,18,23H,12,15-17H2,(H,27,28)/t23-/m1/s1

> <INCHI_KEY>
OLCWFLWEHWLBTO-HSZRJFAPSA-N

> <FORMULA>
C25H23N5O2S2

> <MOLECULAR_WEIGHT>
489.612

> <EXACT_MASS>
489.129316385

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.28946704508767684

> <JCHEM_AVERAGE_POLARIZABILITY>
50.70680044880871

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-benzyl-1-[(1H-imidazol-5-yl)methyl]-4-(thiophene-2-sulfonyl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-7-carbonitrile

> <ALOGPS_LOGP>
2.86

> <JCHEM_LOGP>
4.089060473

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.605025166005708

> <JCHEM_PKA_STRONGEST_BASIC>
6.6100197065630475

> <JCHEM_POLAR_SURFACE_AREA>
93.09

> <JCHEM_REFRACTIVITY>
133.55149999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$