Mrv1652310201623142D          

 46 51  0  0  1  0            999 V2000
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2157    0.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6282    1.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0761    1.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3225    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3225   -0.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9899   -0.4969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5688   -0.3476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4826   -1.1680    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1500   -1.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0638   -2.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3101   -2.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2238   -3.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8913   -4.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6450   -3.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7312   -2.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2711   -1.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9386   -1.0187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -2.3241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1110   -2.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1973   -3.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9509   -3.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0372   -4.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3697   -5.1211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6161   -4.7855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5298   -3.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4560   -5.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2097   -6.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8771   -5.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6308   -6.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7170   -6.9482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0496   -7.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2959   -7.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  2 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 22 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 34 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 41 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12042

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC=C2C=C(SC2=C1)C(=O)NC1(CCCC1)C(=O)N[C@H](CC1=CC=CC=C1)C(=O)NCC1CCN(CC2CCOCC2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C37H48N4O4S/c1-26-9-10-30-23-33(46-32(30)21-26)35(43)40-37(15-5-6-16-37)36(44)39-31(22-27-7-3-2-4-8-27)34(42)38-24-28-11-17-41(18-12-28)25-29-13-19-45-20-14-29/h2-4,7-10,21,23,28-29,31H,5-6,11-20,22,24-25H2,1H3,(H,38,42)(H,39,44)(H,40,43)/t31-/m1/s1

> <INCHI_KEY>
YQYSVMKCMIUCHY-WJOKGBTCSA-N

> <FORMULA>
C37H48N4O4S

> <MOLECULAR_WEIGHT>
644.88

> <EXACT_MASS>
644.339627216

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
72.96023761114385

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-methyl-N-(1-{[(1R)-1-[({1-[(oxan-4-yl)methyl]piperidin-4-yl}methyl)carbamoyl]-2-phenylethyl]carbamoyl}cyclopentyl)-1-benzothiophene-2-carboxamide

> <ALOGPS_LOGP>
4.97

> <JCHEM_LOGP>
5.076014648666667

> <ALOGPS_LOGS>
-6.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.697483603914751

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.37386308982633

> <JCHEM_PKA_STRONGEST_BASIC>
10.0339974822379

> <JCHEM_POLAR_SURFACE_AREA>
99.77000000000001

> <JCHEM_REFRACTIVITY>
182.93399999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.14e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-methyl-N-(1-{[(1R)-1-({[1-(oxan-4-ylmethyl)piperidin-4-yl]methyl}carbamoyl)-2-phenylethyl]carbamoyl}cyclopentyl)-1-benzothiophene-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12042

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Ibodutant

> <SYNONYMS>
Ibodutant

$$$$