Mrv1572004221605232D          

 30 30  0  0  0  0            999 V2000
    2.0941   -0.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9520   -0.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4782    0.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1927    0.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6216    0.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9072   -0.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3361    0.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6216   -0.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3797    0.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7637    0.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6652    0.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0493   -0.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6652   -0.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5231    0.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9072    0.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3361   -0.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8086    0.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2376    0.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5231   -0.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0941    0.9530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8086   -0.2845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2376   -0.2845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0493    0.5405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0506   -0.6970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6652   -1.5220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9520    0.9530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5231   -1.5220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7650   -0.2845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0506   -1.5220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9556    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 10  3  1  0  0  0  0
 11  9  1  0  0  0  0
 13 12  1  0  0  0  0
 15  4  1  0  0  0  0
 15  5  2  0  0  0  0
 15  6  1  0  0  0  0
 16  7  2  0  0  0  0
 16  8  1  0  0  0  0
 17 14  2  0  0  0  0
 18 14  1  0  0  0  0
 20  9  1  0  0  0  0
 20 17  1  0  0  0  0
 21  1  1  0  0  0  0
 21 17  1  0  0  0  0
 21 19  1  0  0  0  0
 22  2  1  0  0  0  0
 22 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 10  1  0  0  0  0
 23 11  1  0  0  0  0
 23 12  1  0  0  0  0
 24 16  1  0  0  0  0
 25 13  1  0  0  0  0
 26 18  2  0  0  0  0
 27 19  2  0  0  0  0
 28 24  2  0  0  0  0
 29 24  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM019038

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.CN1C(=O)C=C(NCCN(CCO)CCCC2=CC=C(C=C2)N(=O)=O)N(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H27N5O5.ClH/c1-21-17(14-18(26)22(2)19(21)27)20-9-11-23(12-13-25)10-3-4-15-5-7-16(8-6-15)24(28)29;/h5-8,14,20,25H,3-4,9-13H2,1-2H3;1H

> <INCHI_KEY>
YPVGGQKNWAKOPX-UHFFFAOYSA-N

> <FORMULA>
C19H28ClN5O5

> <MOLECULAR_WEIGHT>
441.91

> <EXACT_MASS>
441.1778967

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
43.05148582075691

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-({2-[(2-hydroxyethyl)[3-(4-nitrophenyl)propyl]amino]ethyl}amino)-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione hydrochloride

> <ALOGPS_LOGP>
1.68

> <JCHEM_LOGP>
1.2496718683333334

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.593174915501788

> <JCHEM_PKA_STRONGEST_BASIC>
8.717591551149946

> <JCHEM_POLAR_SURFACE_AREA>
121.93999999999997

> <JCHEM_REFRACTIVITY>
119.07799999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.69e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nifekalant hydrochloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
Nifekalant hydrochloride

> <CAS>
130636-43-0

$$$$