Mrv1718005151818582D          

 25 26  0  0  0  0            999 V2000
    2.2071   -1.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2170   -0.3364    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9296    0.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423   -0.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7314   -1.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5329   -1.3460    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9487   -0.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4043   -0.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5043    0.0791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7819   -0.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7819   -1.1579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0692    0.0791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6433   -0.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3658    0.0890    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3560    0.9205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0685    1.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6433    1.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0784   -0.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7910    0.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5037   -0.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2162    0.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2262    0.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5136    1.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7812    0.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9487    1.3460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_ID>
DB14030

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@H](CC1=CSC=C1)NC(=O)NC[C@H](CC1=CC=C(O)C=C1)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C19H27N3O2S/c1-14(10-16-8-9-25-13-16)21-19(24)20-12-17(22(2)3)11-15-4-6-18(23)7-5-15/h4-9,13-14,17,23H,10-12H2,1-3H3,(H2,20,21,24)/t14-,17-/m0/s1

> <INCHI_KEY>
MEDBIJOVZJEMBI-YOEHRIQHSA-N

> <FORMULA>
C19H27N3O2S

> <MOLECULAR_WEIGHT>
361.5

> <EXACT_MASS>
361.182398295

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
40.383007189511105

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[(2S)-1-(thiophen-3-yl)propan-2-yl]urea

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
2.848584222699698

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.287473492376126

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.557366084527027

> <JCHEM_PKA_STRONGEST_BASIC>
8.391967374205104

> <JCHEM_POLAR_SURFACE_AREA>
64.60000000000001

> <JCHEM_REFRACTIVITY>
102.86599999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.64e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[(2S)-1-(thiophen-3-yl)propan-2-yl]urea

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14030

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
PZM21

$$$$