4472
  -OEChem-10051720433D

 40 41  0     0  0  0  0  0  0999 V2000
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    3.2342   -0.5399    1.9592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2680    1.6620    0.1334 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5221    1.3254    0.8438 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7345    0.9719    0.2713 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2179   -0.8637   -0.9873 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8964    1.5139    0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4321    1.0610   -0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5247    1.5142   -0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0666    1.2452   -0.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1841    0.2003   -0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9101   -0.9072   -1.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0616    0.1043    0.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5223   -2.1280   -0.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6739   -1.1166    1.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5206    0.0274    0.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4041   -2.2327    0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8138   -0.2841    0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8636   -0.7318    1.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9224   -0.1158   -1.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0472   -1.0085    0.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1483   -0.4200   -1.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8705    2.5902    0.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0855    0.9891    1.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3851   -0.0122   -0.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 10  2  0  0  0  0
  2 16  2  0  0  0  0
  3  9  1  0  0  0  0
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 22 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04820

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O=C(CCNNC(=O)C1=CC=NC=C1)NCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H18N4O2/c21-15(18-12-13-4-2-1-3-5-13)8-11-19-20-16(22)14-6-9-17-10-7-14/h1-7,9-10,19H,8,11-12H2,(H,18,21)(H,20,22)

> <INCHI_KEY>
NOIIUHRQUVNIDD-UHFFFAOYSA-N

> <FORMULA>
C16H18N4O2

> <MOLECULAR_WEIGHT>
298.3397

> <EXACT_MASS>
298.14297584

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00019422837618328478

> <JCHEM_AVERAGE_POLARIZABILITY>
32.06613334013771

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-benzyl-3-[(pyridin-4-yl)formohydrazido]propanamide

> <ALOGPS_LOGP>
0.65

> <JCHEM_LOGP>
0.3896166700000003

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.169849537582092

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.652996672059524

> <JCHEM_PKA_STRONGEST_BASIC>
3.4076416941449383

> <JCHEM_POLAR_SURFACE_AREA>
83.12

> <JCHEM_REFRACTIVITY>
93.90660000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$