10831
  -OEChem-03112010083D

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    0.6543   -0.3768   -0.0604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9406    2.9807    1.0813 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4128   -1.7351    1.7635 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7227    1.3368   -0.3895 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0812    2.1508   -0.7871 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0012   -2.4923   -0.4125 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7557    1.0129   -1.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1722    2.4039    0.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0511    0.5628   -0.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4484    1.9991    1.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5542    1.6106    0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4768    1.7198   -1.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    1.9262   -0.0562 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0443    0.6924    0.7958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9700    2.5107   -0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3559   -1.5694    0.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4411    2.2393   -0.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3830   -3.8406   -0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4195    1.8233   -1.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7697    2.7396    0.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7079   -4.6122   -1.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4246   -4.3651    1.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7614    1.9101   -0.9304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1119    2.8262    1.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1075    2.4114    0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0844   -5.9429   -1.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8009   -5.6959    1.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1308   -6.4847    0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9597    1.8761   -2.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4085    0.1966   -2.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4365    2.6115    1.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3442    3.3389   -0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8182    0.3710   -1.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8796   -0.3838   -0.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7888    2.8267    1.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2350    1.1535    1.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4211    1.2258    0.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8877    2.4998   -0.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6059    2.6327   -1.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1786    0.9437   -1.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5483    2.7834    0.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9347    0.3979    1.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2417    0.8718    1.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9013    1.7750   -1.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0112   -2.1635   -1.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1607    1.4309   -2.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0565    3.0789    1.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6750   -4.2002   -2.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB11513

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N(C(=O)OCC(CN1CCCCC1)OC(=O)N([H])C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H27N3O4/c26-21(23-18-10-4-1-5-11-18)28-17-20(16-25-14-8-3-9-15-25)29-22(27)24-19-12-6-2-7-13-19/h1-2,4-7,10-13,20H,3,8-9,14-17H2,(H,23,26)(H,24,27)

> <INCHI_KEY>
YUGZHQHSNYIFLG-UHFFFAOYSA-N

> <FORMULA>
C22H27N3O4

> <MOLECULAR_WEIGHT>
397.475

> <EXACT_MASS>
397.200156361

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9471871020193604

> <JCHEM_AVERAGE_POLARIZABILITY>
42.351950596761355

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(phenylcarbamoyl)oxy]-3-(piperidin-1-yl)propyl N-phenylcarbamate

> <ALOGPS_LOGP>
3.58

> <JCHEM_LOGP>
4.417747419333333

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.33192234741149

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.729644098533953

> <JCHEM_PKA_STRONGEST_BASIC>
8.253719673507495

> <JCHEM_POLAR_SURFACE_AREA>
79.9

> <JCHEM_REFRACTIVITY>
112.95150000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
demeclocycline hydrochloride

> <JCHEM_VEBER_RULE>
0

$$$$