Mrv1652309112120282D          

 49 55  0  0  0  0            999 V2000
    9.9496   -4.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9496   -5.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6641   -5.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3786   -5.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6641   -6.3305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3316   -6.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1162   -6.5605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0766   -7.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2516   -7.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9967   -6.8154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5615   -8.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3820   -8.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8669   -8.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5314   -9.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7109   -9.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2260   -9.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0163  -10.2698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8368  -10.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3217  -10.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9862  -11.6047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1657  -11.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6808  -11.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4711  -12.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2916  -12.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7765  -12.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4409  -13.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6204  -13.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1355  -13.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9258  -14.2744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5903  -15.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0752  -15.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9002  -15.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1552  -16.4802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4877  -16.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8203  -16.4802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8927  -17.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7177  -17.6925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2095  -17.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9915  -17.2933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9828  -18.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1956  -18.3650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0827  -17.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5027  -18.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0977  -19.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2727  -19.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8528  -18.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2578  -17.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8677  -19.8401    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.3276  -18.3853    0.0000 F   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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 14 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  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 20 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
 31 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 37 41  1  0  0  0  0
 34 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 42 47  1  0  0  0  0
 45 48  1  0  0  0  0
 43 49  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257482

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=NC=N3)(O2)C2=C(F)C=C(F)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H38F2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3

> <INCHI_KEY>
HUADITLKOCMHSB-UHFFFAOYSA-N

> <FORMULA>
C35H38F2N8O4

> <MOLECULAR_WEIGHT>
672.738

> <EXACT_MASS>
672.298408062

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
70.59356868278378

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(butan-2-yl)-4-{4-[4-(4-{[2-(2,4-difluorophenyl)-2-[(1H-1,2,4-triazol-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]phenyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

> <ALOGPS_LOGP>
4.73

> <JCHEM_LOGP>
6.388685639666667

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.9185855668957013

> <JCHEM_POLAR_SURFACE_AREA>
100.79000000000002

> <JCHEM_REFRACTIVITY>
191.22319999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{4-[4-(4-{[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]phenyl}-2-(sec-butyl)-1,2,4-triazol-3-one

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0257482

> <GENERIC_NAME>
Saperconazole

$$$$