9804992
  -OEChem-10051722503D

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  -10.3690   -2.4200   -0.5137 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0388    0.1729   -0.0311 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9947   -2.1424   -0.5455 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1698   -0.4239    0.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7262   -0.0496    0.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4893   -0.9079   -1.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7193   -2.1332   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8966    1.3331   -0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0079    0.6541    0.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2528    0.9692   -0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8524   -0.7174    1.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5018   -0.3690    1.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6516    1.0180    0.7698 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1783    2.0368   -0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4027    2.3560   -0.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7832   -1.9804   -2.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6779   -2.7757    1.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0521    2.7046   -0.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2656    2.4102   -0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4210    1.4083   -0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4240   -0.1077   -0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3470    0.9376    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8681   -1.4299   -0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1580   -0.6616    0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7140    0.6606    0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2350   -1.7069   -0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5833   -0.9498    0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5124   -0.4945   -1.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5715   -1.4452   -0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2073   -1.5150    2.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8367   -0.9051    2.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9661    0.5041    1.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8502   -2.0602    2.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB12645

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCN(CC)CC1=CC=C2C=C(COC(=O)NC3=CC=C(C=C3)C(=O)NO)C=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H27N3O4/c1-3-27(4-2)15-17-5-7-21-14-18(6-8-20(21)13-17)16-31-24(29)25-22-11-9-19(10-12-22)23(28)26-30/h5-14,30H,3-4,15-16H2,1-2H3,(H,25,29)(H,26,28)

> <INCHI_KEY>
YALNUENQHAQXEA-UHFFFAOYSA-N

> <FORMULA>
C24H27N3O4

> <MOLECULAR_WEIGHT>
421.497

> <EXACT_MASS>
421.200156361

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
47.58959374474196

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{6-[(diethylamino)methyl]naphthalen-2-yl}methyl N-[4-(hydroxycarbamoyl)phenyl]carbamate

> <ALOGPS_LOGP>
4.18

> <JCHEM_LOGP>
3.5119122360959274

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.056962292847402

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.988585994549252

> <JCHEM_PKA_STRONGEST_BASIC>
9.350867215805634

> <JCHEM_POLAR_SURFACE_AREA>
90.9

> <JCHEM_REFRACTIVITY>
122.49029999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
givinostat

> <JCHEM_VEBER_RULE>
0

$$$$