24764441
  -OEChem-10051721233D

 41 43  0     1  0  0  0  0  0999 V2000
   -5.9174    0.1314    2.3199 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4359   -2.5339    0.3991 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5607   -1.5295    0.5001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3841    0.7632    0.1358 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1837   -0.8329   -2.3965 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0535    0.8700    0.3942 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2854    2.3755    0.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2349    2.9880   -0.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9622    2.0694   -0.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8749    0.2764   -0.7491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0660   -0.4414    0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2790   -0.0427   -0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5145   -0.4167   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6165   -1.2885    0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2553    0.9442   -0.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0357   -0.6082   -1.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3732   -0.1963    1.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9301   -1.5474    0.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5688    0.6852   -0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9062   -0.5605    0.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4155   -0.5792   -1.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7531   -0.1672    0.8614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2742   -0.3589   -0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2672    0.3470    1.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2933    2.7235    0.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0655    2.6715    1.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0067    4.0283   -0.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5762    2.9527   -1.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5708    2.3818    0.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5962    2.0166   -1.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9051    0.9639   -1.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3972   -0.6183   -1.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0195    1.9140   -0.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9626   -0.0471    2.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2095   -2.5131    1.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3300    1.4518   -0.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9293   -0.7623    0.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8349   -0.7269   -2.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3468   -0.3393   -0.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1799   -0.8491   -2.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5798   -0.9666   -3.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 16  1  0  0  0  0
  5 40  1  0  0  0  0
  5 41  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 33  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  2  0  0  0  0
 17 34  1  0  0  0  0
 18 20  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  2  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 23  2  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08580

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(CC2=C(Cl)C=CC=C2)CCCN1C(=O)C1=CC(Br)=CC=C1N

> <INCHI_IDENTIFIER>
InChI=1S/C18H18BrClN2O/c19-13-7-8-17(21)15(11-13)18(23)22-9-3-5-14(22)10-12-4-1-2-6-16(12)20/h1-2,4,6-8,11,14H,3,5,9-10,21H2/t14-/m1/s1

> <INCHI_KEY>
JEGGWFHNKPRKTO-CQSZACIVSA-N

> <FORMULA>
C18H18BrClN2O

> <MOLECULAR_WEIGHT>
393.705

> <EXACT_MASS>
392.029103562

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9760058782041647e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
36.82381608581419

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-bromo-2-[(2R)-2-[(2-chlorophenyl)methyl]pyrrolidine-1-carbonyl]aniline

> <ALOGPS_LOGP>
4.45

> <JCHEM_LOGP>
4.943808448333334

> <ALOGPS_LOGS>
-5.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.2959354470225253

> <JCHEM_POLAR_SURFACE_AREA>
46.33

> <JCHEM_REFRACTIVITY>
98.63660000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.61e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$