Mrv1909 12102023052D          

 30 30  0  0  0  0            999 V2000
    2.7389    0.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0207    0.0103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4528    0.0062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0250   -0.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4486   -0.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7389   -1.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8327    0.4112    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -5.1187   -0.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7389    1.2463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8327    1.2379    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -6.5466   -0.0021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1584   -1.2296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3110   -1.2296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3027    0.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1709    0.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1187   -0.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4048    0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8308   -0.8246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4048   -1.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6866   -0.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6866   -0.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5970   -0.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1168    1.2379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2587   -0.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1168   -1.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5447   -1.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9727   -1.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8308   -0.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1168    0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5466   -0.4405    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  8  1  0  0  0  0
  8 17  1  0  0  0  0
  9  1  2  0  0  0  0
 10  7  1  0  0  0  0
 11  7  2  0  0  0  0
 12  5  2  0  0  0  0
 13  4  1  0  0  0  0
 14  2  1  0  0  0  0
 15  3  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 25  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 21 27  1  0  0  0  0
 22 13  1  0  0  0  0
 23 29  1  0  0  0  0
 24 26  1  0  0  0  0
 25 22  1  0  0  0  0
 26 18  1  0  0  0  0
 27 24  1  0  0  0  0
 28 18  1  0  0  0  0
 29 28  1  0  0  0  0
  5  6  1  0  0  0  0
 16  8  2  0  0  0  0
M  CHG  2   7   1  10  -1
M  END
> <DATABASE_ID>
DBSALT003126

> <DATABASE_NAME>
drugbank

> <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_NEUTRAL_MICROSPECIES_CHARGE>
0.984683077946103

> <JCHEM_AVERAGE_POLARIZABILITY>
43.12947950238552

> <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_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.0963133739791

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.591809770162754

> <JCHEM_PKA_STRONGEST_BASIC>
8.808122047638383

> <JCHEM_POLAR_SURFACE_AREA>
119.25999999999999

> <JCHEM_REFRACTIVITY>
118.07379999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.69e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nifekalant

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003126

> <NAME>
Nifekalant hydrochloride

> <DRUG_DRUGBANK_ID>
DB16008

> <DRUG_NAME>
Nifekalant

> <CAS_NUMBER>
130656-51-8

> <UNII>
TPP5R0MDQS

$$$$