9889366
  -OEChem-10051722513D

 59 60  0     1  0  0  0  0  0999 V2000
    5.6342    1.4797    0.1154 S   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7548    0.1902   -0.3342 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6191    2.3066    1.3081 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8031    1.8160   -1.0265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9433    1.0192   -0.3828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6967   -0.9732    0.5299 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3336   -0.1474    0.5397 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3851    1.1555   -0.0248 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3225   -2.2811   -0.1837 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3376   -1.1766   -0.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3089    1.3677   -0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9044   -1.7515   -0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3886   -3.3898   -1.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2248   -1.8944    1.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2828   -1.1234   -1.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2128    0.8577    0.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7786    2.7171   -0.9795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019   -0.7813    0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9236   -1.4092    1.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9815   -0.6383   -0.9905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0479   -0.2792    0.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6506    0.6902    0.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0417    1.2084    0.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9399   -0.9028    1.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4575    0.8292   -0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0378    0.5738   -0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2412   -0.4181    1.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7588    1.3138   -0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4026   -0.3590   -1.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6203   -2.7298    0.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1154   -0.7309   -1.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3446   -1.6061   -0.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3188    0.6594   -1.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6668   -0.4708    1.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1647   -3.0166   -2.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6744   -4.1895   -1.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3894   -3.8345   -1.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6985   -2.3750    2.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7917   -1.0071   -2.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2505    0.8017    0.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9314   -0.1457    0.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1913    1.5165    1.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7600    3.4804   -0.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1396    3.0686   -1.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8024    2.6509   -1.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4459   -1.5158    2.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5275   -0.1841   -1.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3908    1.0524    1.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0424    2.2990    0.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6761   -1.7867    1.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7898    1.3656   -1.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0638   -0.5089   -0.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7231    0.7543   -1.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2673    0.5133   -2.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2614   -0.9384   -2.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB12717

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)S(=O)(=O)NC[C@H](C)C1=CC=C(C=C1)C1=CC=C(CCNS(C)(=O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H30N2O4S2/c1-16(2)29(26,27)23-15-17(3)19-9-11-21(12-10-19)20-7-5-18(6-8-20)13-14-22-28(4,24)25/h5-12,16-17,22-23H,13-15H2,1-4H3/t17-/m0/s1

> <INCHI_KEY>
ULRDYYKSPCRXAJ-KRWDZBQOSA-N

> <FORMULA>
C21H30N2O4S2

> <MOLECULAR_WEIGHT>
438.6

> <EXACT_MASS>
438.164699802

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
48.71084649674882

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(2R)-2-[4'-(2-methanesulfonamidoethyl)-[1,1'-biphenyl]-4-yl]propyl]propane-2-sulfonamide

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
2.519835531000001

> <ALOGPS_LOGS>
-5.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.867513204971916

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.204694920132562

> <JCHEM_POLAR_SURFACE_AREA>
92.34

> <JCHEM_REFRACTIVITY>
117.62719999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.87e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2R)-2-[4'-(2-methanesulfonamidoethyl)-[1,1'-biphenyl]-4-yl]propyl]propane-2-sulfonamide

> <JCHEM_VEBER_RULE>
0

$$$$