Mrv2304 07222304262D          

 41 46  0  0  0  0            999 V2000
   -6.5281   -7.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9260   -6.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3620   -7.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4900   -6.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3239   -6.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4263   -5.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6794   -5.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1154   -5.6315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5137   -6.3539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5237   -4.2192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7443   -3.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1205   -4.4887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5888   -3.1386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8093   -2.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6537   -2.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8743   -1.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2504   -2.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4060   -3.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1855   -3.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4710   -2.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2059   -2.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8636   -2.0309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6885   -2.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9279   -1.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7313   -1.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2953   -1.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0559   -2.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2525   -2.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0988   -1.4524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6628   -2.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4662   -1.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7055   -1.0775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1416   -0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3811    0.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1845    0.5014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7485   -0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5091   -0.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2509   -0.7534    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5933   -1.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2316   -1.2677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2934   -6.3476    0.0000 O   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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 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  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 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
 32 37  1  0  0  0  0
 24 38  1  0  0  0  0
 38 39  1  0  0  0  0
 22 39  1  0  0  0  0
 39 40  2  0  0  0  0
 20 40  1  0  0  0  0
  4 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03691

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(CO)C1=CC(NC(=O)NC2=CC=C(C=C2)C2=CN3C(SC4=C3C=CC(OCCN3CCOCC3)=C4)=N2)=NO1

> <INCHI_IDENTIFIER>
InChI=1S/C29H32N6O5S/c1-29(2,18-36)25-16-26(33-40-25)32-27(37)30-20-5-3-19(4-6-20)22-17-35-23-8-7-21(15-24(23)41-28(35)31-22)39-14-11-34-9-12-38-13-10-34/h3-8,15-17,36H,9-14,18H2,1-2H3,(H2,30,32,33,37)

> <INCHI_KEY>
BDDKOCILLICHON-UHFFFAOYSA-N

> <FORMULA>
C29H32N6O5S

> <MOLECULAR_WEIGHT>
576.67

> <EXACT_MASS>
576.215489328

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.064091915934502

> <JCHEM_AVERAGE_POLARIZABILITY>
62.51394916073218

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-1-(4-{10-[2-(morpholin-4-yl)ethoxy]-7-thia-2,5-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),3,5,9,11-pentaen-4-yl}phenyl)urea

> <JCHEM_LOGP>
3.7319769932985745

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.650715961036353

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.276562594071411

> <JCHEM_PKA_STRONGEST_BASIC>
6.530914149719523

> <JCHEM_POLAR_SURFACE_AREA>
126.39

> <JCHEM_REFRACTIVITY>
170.0136

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-1-(4-{10-[2-(morpholin-4-yl)ethoxy]-7-thia-2,5-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),3,5,9,11-pentaen-4-yl}phenyl)urea

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03691

> <NAME>
AC886

$$$$