20234063
  -OEChem-11211816283D

 55 57  0     1  0  0  0  0  0999 V2000
    7.4470   -2.4711    0.3565 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0186    2.2661    0.0202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7668   -2.8888    0.3010 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4268    0.7359    0.0675 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0361   -0.0710   -0.7257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1077    1.0180   -0.5542 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9128   -0.0726    0.0978 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8012   -0.3168   -0.5914 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1175   -0.3689    0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3905    1.7155   -0.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1120   -1.0704   -0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3733    1.0344   -1.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5241    1.3862    0.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3110    2.4959    0.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1469    2.0215   -0.9226 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3449    0.0105   -0.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4304    1.2037   -0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8925   -0.9054   -0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1597   -1.1367   -0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8975    1.2434    0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0356   -2.3856   -0.0815 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2473   -0.4119    0.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4736   -1.0542    0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2114    1.3259    0.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4779   -3.0043   -1.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9995    0.1771    0.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3170   -0.4762    2.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6485    0.0011    1.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3845   -1.1107    1.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9308    2.2100    0.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8951    2.4904   -1.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5738   -1.5496   -1.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6238   -1.8680    0.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0871    1.7590   -1.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8276    0.6315   -2.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2227    0.6479    1.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0021    1.8231    1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9957    2.9225    1.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6716    3.3324   -0.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6983    2.8795   -1.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5178    1.6286   -1.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7657   -2.1004   -0.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3129    2.1589    0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7490   -2.6548    0.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5533   -1.3693    0.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9379    0.3592    0.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6203    2.2840    0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4509   -2.6203   -1.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7523   -2.7972   -2.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5412   -4.0936   -1.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6325   -1.2310    2.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0445    0.4860    2.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3311   -0.7279    2.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0215    0.2564    1.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5777   -2.5623    1.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 17  2  0  0  0  0
  3 21  1  0  0  0  0
  3 55  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 22  1  0  0  0  0
  8 18  2  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 23  1  0  0  0  0
 19 42  1  0  0  0  0
 20 24  2  0  0  0  0
 20 43  1  0  0  0  0
 21 25  1  0  0  0  0
 21 44  1  0  0  0  0
 22 27  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 26  2  0  0  0  0
 24 26  1  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 54  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02171

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WLVZLZINXQKTMZ-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CCN1C(=O)N(CCCN2CCN(CC2)C2=CC=CC(Cl)=C2)N=C1C(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C19H28ClN5O2/c1-3-24-18(15(2)26)21-25(19(24)27)9-5-8-22-10-12-23(13-11-22)17-7-4-6-16(20)14-17/h4,6-7,14-15,26H,3,5,8-13H2,1-2H3

> <INCHI_KEY>
WLVZLZINXQKTMZ-UHFFFAOYSA-N

> <FORMULA>
C19H28ClN5O2

> <MOLECULAR_WEIGHT>
393.92

> <EXACT_MASS>
393.1931529

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
43.06660565092813

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-4-ethyl-3-(1-hydroxyethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

> <ALOGPS_LOGP>
2.27

> <JCHEM_LOGP>
2.416706591333333

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.01022737301977

> <JCHEM_PKA_STRONGEST_BASIC>
7.088044322634983

> <JCHEM_POLAR_SURFACE_AREA>
62.620000000000005

> <JCHEM_REFRACTIVITY>
108.1416

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.55e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-4-ethyl-5-(1-hydroxyethyl)-1,2,4-triazol-3-one

> <JCHEM_VEBER_RULE>
0

$$$$