41386
  -OEChem-12051918553D

 28 29  0     1  0  0  0  0  0999 V2000
   -2.8704    2.6655    0.0220 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8300    0.3112    1.0640 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9886   -2.1186    1.2449 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6642   -0.3883   -0.3304 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1824    0.8512   -0.5961 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8802    2.1948    0.4199 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6157   -0.9836   -1.1208 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7552   -0.6405   -0.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7647   -0.5565   -2.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2354   -1.0246    0.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2600   -0.0547    1.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0995    1.0830    0.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1494    0.6840   -0.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5785   -1.6609   -0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4109    0.9993   -0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8401   -1.3458    0.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2563   -0.0156    0.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7553   -2.0717   -1.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0056   -1.0446   -3.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7483   -0.8451   -2.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6588    0.5239   -2.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2637   -0.4795    1.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0234    0.2712    2.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4956    1.4782   -0.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2656   -2.7001   -0.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4859   -2.1493    0.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7900    2.9737   -0.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5731    2.2805    1.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5 12  2  0  0  0  0
  6 12  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  2  0  0  0  0
 14 25  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13801

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(N1N=C(N)CC1=O)C1=CC(Cl)=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H11Cl2N3O/c1-6(16-11(17)5-10(14)15-16)7-2-3-8(12)9(13)4-7/h2-4,6H,5H2,1H3,(H2,14,15)

> <INCHI_KEY>
RLWRMIYXDPXIEX-UHFFFAOYSA-N

> <FORMULA>
C11H11Cl2N3O

> <MOLECULAR_WEIGHT>
272.13

> <EXACT_MASS>
271.0279174

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
25.943433894857055

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-amino-1-[1-(3,4-dichlorophenyl)ethyl]-4,5-dihydro-1H-pyrazol-5-one

> <ALOGPS_LOGP>
1.63

> <JCHEM_LOGP>
2.138478204

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.113901346311437

> <JCHEM_PKA_STRONGEST_BASIC>
2.995526175730836

> <JCHEM_POLAR_SURFACE_AREA>
58.69

> <JCHEM_REFRACTIVITY>
66.7491

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{3-[4-(3-aminopropyl)piperazin-1-yl]propyl}-3-nitro-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzamide

> <JCHEM_VEBER_RULE>
0

$$$$