60857
  -OEChem-10051719123D

 42 44  0     1  0  0  0  0  0999 V2000
   -5.1307    1.1877   -0.0377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1463    2.6925   -1.4593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9432    0.9613   -0.4744 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3437   -2.9448   -0.7814 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.5596    0.2212 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2721   -0.1974    0.2944 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2437   -0.5222    1.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0522   -1.2270    0.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1614   -1.1509   -0.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4090   -0.7269   -0.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6300    0.1753    0.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1459   -2.5464   -0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0402   -0.4794    0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8736    0.6668   -0.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0399   -2.6190    0.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6391    1.1728    0.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1138   -1.8523   -1.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0610   -3.3069    0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0683    1.7147   -0.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7497    3.0203    1.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9221    3.4221   -0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3888   -1.0236   -0.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6979   -1.1630    2.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9262    0.3860    1.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3175   -0.6757    0.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5804    0.6073    1.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0298    0.6058    0.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5180    0.7486   -1.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9895    1.2795   -1.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0505    1.1182   -0.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8940   -3.1929    1.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5198    0.5348    0.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0077    1.0528    1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0935   -1.9754   -1.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0695   -4.3906    0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6146   -3.9051   -0.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6206    2.3907    1.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0919    3.0091    2.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1276    4.0399    1.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2156    4.4777   -0.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0906    3.2733    0.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5663    3.2859   -1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 19  1  0  0  0  0
  2 19  2  0  0  0  0
  3  6  1  0  0  0  0
  3 19  1  0  0  0  0
  3 30  1  0  0  0  0
  4 12  1  0  0  0  0
  4 17  1  0  0  0  0
  4 36  1  0  0  0  0
  5 16  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 13  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 17  2  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 18  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 18  2  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00315

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C)CCC1=CNC2=CC=C(C[C@H]3COC(=O)N3)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C16H21N3O2/c1-19(2)6-5-12-9-17-15-4-3-11(8-14(12)15)7-13-10-21-16(20)18-13/h3-4,8-9,13,17H,5-7,10H2,1-2H3,(H,18,20)/t13-/m0/s1

> <INCHI_KEY>
ULSDMUVEXKOYBU-ZDUSSCGKSA-N

> <FORMULA>
C16H21N3O2

> <MOLECULAR_WEIGHT>
287.3568

> <EXACT_MASS>
287.163376931

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9971623887314915

> <JCHEM_AVERAGE_POLARIZABILITY>
31.650538843333397

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4S)-4-({3-[2-(dimethylamino)ethyl]-1H-indol-5-yl}methyl)-1,3-oxazolidin-2-one

> <ALOGPS_LOGP>
2.25

> <JCHEM_LOGP>
2.042875287666668

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.145764761034485

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.002183280026472

> <JCHEM_PKA_STRONGEST_BASIC>
9.545965837796587

> <JCHEM_POLAR_SURFACE_AREA>
57.36000000000001

> <JCHEM_REFRACTIVITY>
82.43920000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$