121596705
  -OEChem-05151818583D

 52 53  0     1  0  0  0  0  0999 V2000
    3.8221   -1.3067    0.9270 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4080    2.9103    0.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9515   -4.0614   -0.8907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9554    0.6036    1.0998 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1476    1.1937   -1.2382 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0484    1.8885   -1.3486 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7295    0.2061    0.3944 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8959   -1.2689   -0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5108    1.1646   -0.7855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6033   -2.0139   -0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2145    2.6708   -1.0127 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6804    1.7206    1.9991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9973    0.9573    0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5903    2.5068    0.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1879    2.0749   -0.7351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0195   -2.0235   -1.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9924   -2.6924    0.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9614    4.1379   -1.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8497    1.0702    0.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1748   -2.7119   -1.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2020   -3.3808    0.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7856   -3.3906   -0.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1567    0.3909    1.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7837    0.2632    0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5872   -0.9094    2.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8781    0.2603    1.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5191   -1.3561   -0.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4473   -1.8185    0.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1103    0.8828   -1.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7491    2.2040   -0.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0252    2.3039   -1.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8789    0.5891   -2.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9259    1.4419    2.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3405    2.6285    1.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5843    1.9767    2.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9487    1.0419    0.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8597    1.9189   -0.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1672    0.1758   -0.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8261    2.9315    1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5064    3.0790    0.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1359    1.1689   -2.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4950   -1.5181   -2.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4350   -2.6892    1.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2037    4.5966   -0.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6301    4.2515   -2.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8830    4.7179   -1.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6227   -2.7189   -2.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6687   -3.9043    1.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3795    0.8275    2.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4511    0.5138   -0.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2352   -1.6452    2.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2344   -4.4672   -0.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2 15  2  0  0  0  0
  3 22  1  0  0  0  0
  3 52  1  0  0  0  0
  4  7  1  0  0  0  0
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  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
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  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
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  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB14030

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$