4168
  -OEChem-02062017513D

 42 42  0     0  0  0  0  0  0999 V2000
    4.0987   -2.9554    0.6034 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8803    2.3600   -0.5782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1533    0.9768   -1.5631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2934   -0.1528    0.0477 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6576   -0.8834   -0.2723 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6261   -0.3267    0.7356 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8748   -0.1109    0.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7809   -1.5316    0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0745    0.6687    0.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0597   -0.9343   -0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2381   -1.6001   -0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5815    2.1058    0.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1935    0.0832   -0.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6207   -0.0168   -0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3902    1.1255   -0.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1326   -1.2694   -0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7277    1.0114    0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2679   -0.2431    0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4703   -1.3836    0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3057    3.0768    0.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7031   -0.4704    1.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4813    0.9100    0.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2953   -2.0003   -0.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2121   -0.5822   -1.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2575   -2.1416   -0.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6537   -2.0116    1.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1210    0.7171    0.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0566    0.2680    1.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3179   -1.5531    0.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5108   -2.6406   -0.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4234   -1.0240   -1.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9189   -1.2540    0.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3218    2.7428    1.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4472    2.4971   -0.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6474    2.2260    1.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392   -2.1736   -0.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3442    1.9047    0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1893    0.5108    0.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0340   -1.2286    0.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4897    2.5070    0.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9023    4.0179    0.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0689    3.3037    1.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 15  1  0  0  0  0
  2 20  1  0  0  0  0
  3 13  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 29  1  0  0  0  0
  6 18  1  0  0  0  0
  6 38  1  0  0  0  0
  6 39  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 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
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 19  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  2  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01233

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCN(CC)CCNC(=O)C1=CC(Cl)=C(N)C=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)

> <INCHI_KEY>
TTWJBBZEZQICBI-UHFFFAOYSA-N

> <FORMULA>
C14H22ClN3O2

> <MOLECULAR_WEIGHT>
299.796

> <EXACT_MASS>
299.14005467

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9910549756029602

> <JCHEM_AVERAGE_POLARIZABILITY>
32.70049090636881

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-methoxybenzamide

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
1.3972700643333331

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.77630126903981

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.490737398832797

> <JCHEM_PKA_STRONGEST_BASIC>
9.04434504788482

> <JCHEM_POLAR_SURFACE_AREA>
67.59

> <JCHEM_REFRACTIVITY>
83.5178

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cefazolin sodium

> <JCHEM_VEBER_RULE>
0

$$$$