Mrv1652310201622512D          

 43 48  0  0  0  0            999 V2000
    3.3195   -2.9363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6336   -2.1735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1300   -1.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3123   -1.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8087   -0.9760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9910   -1.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4874   -0.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7946    0.4170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5175    1.1941    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2264    0.8374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0850    1.8966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1710    1.6977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8519    1.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6436    0.4336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7510    1.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1520    2.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9769    2.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4008    1.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0724    0.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2546    0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5760    0.1151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3098    0.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2104    1.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8146    1.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6301    2.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2343    3.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0229    2.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2074    2.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6032    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0481   -0.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6606    0.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4455    0.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6179   -0.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0054   -1.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2205   -0.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6972   -1.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7655   -1.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2619   -0.6477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4514   -2.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9550   -2.7175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4028   -0.7689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5752   -1.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0304    0.4190    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  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
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 21 38  1  0  0  0  0
 37 39  1  0  0  0  0
  2 39  1  0  0  0  0
 39 40  2  0  0  0  0
 33 41  1  0  0  0  0
 41 42  1  0  0  0  0
  8 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11822

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=C2C3=C(C4CCCCC4)C4=CC=C5C=C4N3CC(=CC2=C1)C(=O)N(C)CCOCCN(C)S(=O)(=O)NC5=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H38N4O6S/c1-34-13-15-42-16-14-35(2)43(39,40)33-31(37)22-9-11-27-28(19-22)36-20-24(32(34)38)17-23-18-25(41-3)10-12-26(23)30(36)29(27)21-7-5-4-6-8-21/h9-12,17-19,21H,4-8,13-16,20H2,1-3H3,(H,33,37)

> <INCHI_KEY>
UOBYJVFBFSLCTQ-UHFFFAOYSA-N

> <FORMULA>
C32H38N4O6S

> <MOLECULAR_WEIGHT>
606.74

> <EXACT_MASS>
606.251206134

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
66.27159013980074

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
28-cyclohexyl-22-methoxy-10,16-dimethyl-13-oxa-9lambda6-thia-1,8,10,16-tetraazapentacyclo[16.8.1.1^{2,6}.1^{3,26}.0^{20,25}]nonacosa-2(29),3,5,18,20,22,24,26(28)-octaene-7,9,9,17-tetrone

> <ALOGPS_LOGP>
3.61

> <JCHEM_LOGP>
3.3639193910000014

> <ALOGPS_LOGS>
-5.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.157419003948764

> <JCHEM_PKA_STRONGEST_BASIC>
-0.39242029955193847

> <JCHEM_POLAR_SURFACE_AREA>
110.17999999999999

> <JCHEM_REFRACTIVITY>
166.0856

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
28-cyclohexyl-22-methoxy-10,16-dimethyl-13-oxa-9lambda6-thia-1,8,10,16-tetraazapentacyclo[16.8.1.1^{2,6}.1^{3,26}.0^{20,25}]nonacosa-2(29),3,5,18,20,22,24,26(28)-octaene-7,9,9,17-tetrone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11822

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
TMC-647055

$$$$