Mrv0541 02231215532D          

 48 53  0  0  1  0            999 V2000
   -5.9909   -2.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1659   -2.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1659   -3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1659   -2.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409   -2.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409   -1.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034   -2.1269    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6909   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -1.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -2.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909   -2.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034   -3.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909   -4.2703    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8659   -4.2703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034   -4.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909   -5.6992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8659   -5.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -6.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -6.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2159   -7.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -7.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -7.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -7.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034   -6.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284   -6.4137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909   -7.1282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034   -7.8427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7679   -8.5963    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9609   -8.7679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3810   -9.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0954   -8.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8801   -8.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4932   -8.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3216   -7.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5370   -7.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9239   -7.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  6  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 18 26  1  6  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 29 28  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 29 38  1  0  0  0  0
 33 38  1  0  0  0  0
 10 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 40 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 42 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02009

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(C)NC(=O)[C@@H]1CN(CC2=CC3=C(O2)C=CC=C3)CCN1C[C@@H](O)C[C@H](CC1=CC=CC=C1)C(=O)N[C@H]1[C@H](O)CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C39H48N4O5/c1-39(2,3)41-38(47)33-25-42(24-31-21-28-14-8-10-16-35(28)48-31)17-18-43(33)23-30(44)20-29(19-26-11-5-4-6-12-26)37(46)40-36-32-15-9-7-13-27(32)22-34(36)45/h4-16,21,29-30,33-34,36,44-45H,17-20,22-25H2,1-3H3,(H,40,46)(H,41,47)/t29-,30-,33-,34+,36+/m0/s1

> <INCHI_KEY>
InChIKey=AOMZDQMIOCTPQP-ADGPBILTSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
72.74096357483936

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
652.362470666

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C39H48N4O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-4-(1-benzofuran-2-ylmethyl)-1-[(2S,4S)-4-benzyl-2-hydroxy-4-{[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}butyl]-N-tert-butylpiperazine-2-carboxamide

> <ALOGPS_LOGP>
4.30

> <JCHEM_LOGP>
4.106727809333332

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MASS>
652.8222

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.208022674622946

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.190971218042645

> <JCHEM_PKA_STRONGEST_BASIC>
7.8811693170965915

> <JCHEM_POLAR_SURFACE_AREA>
118.28

> <JCHEM_REFRACTIVITY>
186.7695999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-4-(1-benzofuran-2-ylmethyl)-1-[(2S,4S)-4-benzyl-2-hydroxy-4-{[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}butyl]-N-tert-butylpiperazine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02009

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
L-756,423

$$$$