2783
  -OEChem-10051719353D

 35 35  0     1  0  0  0  0  0999 V2000
   -2.8028    2.9443   -0.0893 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0342   -2.3078    0.7480 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8433   -0.4642   -2.2347 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0570   -0.5347   -0.3967 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6173    0.6553    0.6806 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0623    0.1180    0.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7173   -0.1464    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6611   -0.8291   -0.8673 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4541   -0.3134   -0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9062    1.6360    0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8496   -0.3012    1.9078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7404   -0.4349   -0.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6390   -1.4209   -0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0941    0.9034   -0.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3865    1.2669   -0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9315   -1.0575    0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3052    0.2863    0.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550   -1.5479   -0.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4950   -0.4191    1.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5893    0.9322   -0.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7782   -1.9185   -0.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2411    0.1602    0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5860   -1.3987    0.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6224   -0.0348   -1.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0428    2.0415    0.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8410    1.9438   -0.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7821    2.1446    0.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7112    0.0016    2.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9768    0.1656    2.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7583   -1.3893    2.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3439   -2.4671   -0.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3884    1.6697   -0.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7597   -0.6848   -2.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2815   -0.0572    0.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8858    1.6303    0.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  8  1  0  0  0  0
  3 33  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  5 17  1  0  0  0  0
  5 34  1  0  0  0  0
  5 35  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 12  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  2  0  0  0  0
 14 32  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01407

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)(C)NCC(O)C1=CC(Cl)=C(N)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3

> <INCHI_KEY>
STJMRWALKKWQGH-UHFFFAOYSA-N

> <FORMULA>
C12H18Cl2N2O

> <MOLECULAR_WEIGHT>
277.19

> <EXACT_MASS>
276.079618622

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9976535515238603

> <JCHEM_AVERAGE_POLARIZABILITY>
28.80620750782331

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethan-1-ol

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
2.3343827499999996

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.838522049375044

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.06230490983889

> <JCHEM_PKA_STRONGEST_BASIC>
9.628065086799161

> <JCHEM_POLAR_SURFACE_AREA>
58.28

> <JCHEM_REFRACTIVITY>
73.38409999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$