Mrv1572004221604572D          

 29 30  0  0  0  0            999 V2000
   -3.2406    0.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6696   -1.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7607    1.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    0.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    1.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3828   -0.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041    0.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041    2.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0972   -0.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3317   -0.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7607   -0.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0462    0.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -0.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7607    0.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5262   -1.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1896    0.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1896    1.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5262   -0.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2406   -1.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9551   -0.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8117   -0.2799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2406   -0.2799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9551   -1.5174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0462   -0.2799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    0.5451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2406   -2.7549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6696   -0.2799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    2.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6221    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  6  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 16  7  2  0  0  0  0
 17  8  2  0  0  0  0
 17 16  1  0  0  0  0
 18 15  2  0  0  0  0
 19 15  1  0  0  0  0
 21  9  1  0  0  0  0
 21 18  1  0  0  0  0
 22  1  1  0  0  0  0
 22 18  1  0  0  0  0
 22 20  1  0  0  0  0
 23  2  1  0  0  0  0
 23 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24 10  1  0  0  0  0
 24 11  1  0  0  0  0
 24 12  1  0  0  0  0
 25 13  1  0  0  0  0
 25 14  1  0  0  0  0
 25 16  1  0  0  0  0
 26 19  2  0  0  0  0
 27 20  2  0  0  0  0
 28  3  1  0  0  0  0
 28 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM018574

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.COC1=CC=CC=C1N1CCN(CCCNC2=CC(=O)N(C)C(=O)N2C)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C20H29N5O3.ClH/c1-22-18(15-19(26)23(2)20(22)27)21-9-6-10-24-11-13-25(14-12-24)16-7-4-5-8-17(16)28-3;/h4-5,7-8,15,21H,6,9-14H2,1-3H3;1H

> <INCHI_KEY>
KTMLZVUAXJERAT-UHFFFAOYSA-N

> <FORMULA>
C20H30ClN5O3

> <MOLECULAR_WEIGHT>
423.94

> <EXACT_MASS>
423.2037175

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
43.07039003050545

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-({3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl}amino)-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione hydrochloride

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
1.1826149649999997

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.113627620619411

> <JCHEM_POLAR_SURFACE_AREA>
68.36

> <JCHEM_REFRACTIVITY>
119.36959999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.41e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
urapidil hydrochloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
Urapidil hydrochloride

> <CAS>
64887-14-5

$$$$