10309899
  -OEChem-10051722453D

 48 51  0     0  0  0  0  0  0999 V2000
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    6.7986    2.3401   -0.4436 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8559    0.9463    0.5855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1224   -2.1570   -0.3717 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4201   -0.9187   -0.1578 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5492   -0.8340    0.8584 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0427    0.5444   -1.0523 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5605    0.4097    0.5596 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7565   -1.0477   -1.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5019   -1.9606    0.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7592   -1.0072   -1.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0179   -1.9271    0.8295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4913   -1.0513    0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7133   -0.3852   -0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8605   -0.1247   -0.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6668   -0.7999    1.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4262    1.1011   -0.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6129    1.3738    0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2278    0.4126    1.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8117    2.0620   -1.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1787    2.5997    1.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -0.2988    0.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2968    1.0372   -0.9826 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2214    0.6492   -0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3722    3.2747   -0.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5552    3.5430    0.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5611    1.2027    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9933   -0.1494   -2.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4348   -1.7057    1.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4140   -0.6703    1.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2341    0.5172   -0.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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M  END
> <DATABASE_ID>
DB12382

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ONC(=O)C1=CN=C(N=C1)N1CCN(CC1)S(=O)(=O)C1=CC2=CC=CC=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H19N5O4S/c25-18(22-26)16-12-20-19(21-13-16)23-7-9-24(10-8-23)29(27,28)17-6-5-14-3-1-2-4-15(14)11-17/h1-6,11-13,26H,7-10H2,(H,22,25)

> <INCHI_KEY>
MUTBJZVSRNUIHA-UHFFFAOYSA-N

> <FORMULA>
C19H19N5O4S

> <MOLECULAR_WEIGHT>
413.45

> <EXACT_MASS>
413.115775286

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
41.38279173373333

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-hydroxy-2-[4-(naphthalene-2-sulfonyl)piperazin-1-yl]pyrimidine-5-carboxamide

> <ALOGPS_LOGP>
0.82

> <JCHEM_LOGP>
1.357079490666667

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.295143517916905

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.234673277439521

> <JCHEM_PKA_STRONGEST_BASIC>
1.492693514104977

> <JCHEM_POLAR_SURFACE_AREA>
115.73

> <JCHEM_REFRACTIVITY>
108.46139999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-hydroxy-2-[4-(naphthalene-2-sulfonyl)piperazin-1-yl]pyrimidine-5-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$