Mrv1652306031606442D          

 40 43  0  0  0  0            999 V2000
   -2.5130    2.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0617    3.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4371    2.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0923   -0.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9871   -1.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4918   -1.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8040    2.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1587   -0.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2025   -1.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2987   -1.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2368   -0.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9970    2.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0589    1.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5456    0.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5894   -0.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8508   -0.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7889    0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4449    1.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5069    0.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8460    2.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0823    2.5331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4153    0.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7609   -0.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5958   -0.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6999    1.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0827    1.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7501    0.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2618    2.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3335    2.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7494    2.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1076    0.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4982    2.3402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4301    3.0383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6702   -0.0447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9531    2.1171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5200    1.1291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4952   -0.0447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3732    3.4700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4449    1.9085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9858    3.2311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  2  0  0  0  0
 16 10  1  0  0  0  0
 17 11  2  0  0  0  0
 18 12  1  0  0  0  0
 19 13  2  0  0  0  0
 21 20  1  0  0  0  0
 23 14  2  0  0  0  0
 23 15  1  0  0  0  0
 24 16  2  0  0  0  0
 24 17  1  0  0  0  0
 25 18  2  0  0  0  0
 25 19  1  0  0  0  0
 26 22  1  0  0  0  0
 27 26  2  0  0  0  0
 30  1  1  0  0  0  0
 30  2  1  0  0  0  0
 30  3  1  0  0  0  0
 31 23  1  0  0  0  0
 31 24  1  0  0  0  0
 31 25  1  0  0  0  0
 32 20  1  4  0  0  0
 32 28  2  0  0  0  0
 33 21  1  4  0  0  0
 33 29  2  0  0  0  0
 34 22  2  0  0  0  0
 35 26  1  0  0  0  0
 35 28  1  0  0  0  0
 36 27  1  0  0  0  0
 36 31  1  0  0  0  0
 37  4  1  0  0  0  0
 37 27  1  0  0  0  0
 37 34  1  0  0  0  0
 38 28  1  0  0  0  0
 39 29  1  0  0  0  0
 40 29  1  0  0  0  0
 40 30  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043240

> <DATABASE_NAME>
chemdb

> <SMILES>
CN1N=CC(NC(O)=NCCN=C(O)OC(C)(C)C)=C1NC(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H36N6O3/c1-30(2,3)40-29(39)33-21-20-32-28(38)35-26-22-34-37(4)27(26)36-31(23-14-8-5-9-15-23,24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-19,22,36H,20-21H2,1-4H3,(H,33,39)(H2,32,35,38)

> <INCHI_KEY>
BJTYSZPIWGFSKV-UHFFFAOYSA-N

> <FORMULA>
C31H36N6O3

> <MOLECULAR_WEIGHT>
540.668

> <EXACT_MASS>
540.284889043

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
59.620014884196316

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[2-(N-{1-methyl-5-[(triphenylmethyl)amino]-1H-pyrazol-4-yl}-(C-hydroxycarbonimidoyl)amino)ethyl](tert-butoxy)carboximidic acid

> <ALOGPS_LOGP>
5.48

> <JCHEM_LOGP>
5.904797831316131

> <ALOGPS_LOGS>
-5.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.407024651758252

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.041938186219437

> <JCHEM_PKA_STRONGEST_BASIC>
3.3778465490493144

> <JCHEM_POLAR_SURFACE_AREA>
116.29

> <JCHEM_REFRACTIVITY>
172.03020000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[2-(N-{1-methyl-5-[(triphenylmethyl)amino]pyrazol-4-yl}-(C-hydroxycarbonimidoyl)amino)ethyl](tert-butoxy)carboximidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Carbamic acid, N-[2-[[[[1-methyl-5-[(triphenylmethyl)amino]-1H-pyrazol-4-yl]amino]carbonyl]amino]ethyl]-, 1,1-dimethylethyl ester

> <CAS>
689293-69-4

$$$$