4612
  -OEChem-10051719293D

 41 42  0     1  0  0  0  0  0999 V2000
    3.4545    3.0233    0.2738 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8344   -2.5019    0.6048 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8472   -0.5692    0.8458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7815   -1.4864   -0.8891 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2357   -0.2874   -0.1723 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8348   -1.2492    0.5556 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.0731   -0.8815   -1.1787 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8863    0.4706   -1.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9695    1.4018   -1.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8965   -0.7856    0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2939    0.6945   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3242   -0.7109   -0.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4274    1.4469   -0.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0185   -0.1854    1.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180   -1.3316   -0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.8120    0.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6466   -0.5768    0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4141    0.3500    0.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2920    0.7161    2.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7863    1.6507    0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5958   -1.5506   -1.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8446    0.9649   -2.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4310    0.2921   -2.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4821    1.7776   -0.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7228    2.2668   -1.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3470   -0.1498    0.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9585   -1.7814    0.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7366   -2.4872   -0.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7062   -0.9027   -0.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3467    2.5282   -0.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1393   -1.1800    1.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5346   -2.4191   -0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0182    0.4060    1.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3706    1.3539    0.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9390   -0.3037    0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4416    0.2183    2.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9667    0.9990    2.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9458    1.6467    1.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0652    1.5302    1.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6230    1.4644   -0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2445    3.5393    0.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 41  1  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 28  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  5 29  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 30  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 31  1  0  0  0  0
 15 17  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
M  CHG  2   2  -1   6   1
M  END
> <DATABASE_ID>
DB01096

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)NCC1CCC2=CC(CO)=C(C=C2N1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H21N3O3/c1-9(2)15-7-12-4-3-10-5-11(8-18)14(17(19)20)6-13(10)16-12/h5-6,9,12,15-16,18H,3-4,7-8H2,1-2H3

> <INCHI_KEY>
XCGYUJZMCCFSRP-UHFFFAOYSA-N

> <FORMULA>
C14H21N3O3

> <MOLECULAR_WEIGHT>
279.3348

> <EXACT_MASS>
279.158291553

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9987063897867413

> <JCHEM_AVERAGE_POLARIZABILITY>
30.267853886578298

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(7-nitro-2-{[(propan-2-yl)amino]methyl}-1,2,3,4-tetrahydroquinolin-6-yl)methanol

> <ALOGPS_LOGP>
1.54

> <JCHEM_LOGP>
1.5718621709999994

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.892598490903413

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.467305742478135

> <JCHEM_PKA_STRONGEST_BASIC>
9.887149941872721

> <JCHEM_POLAR_SURFACE_AREA>
87.43

> <JCHEM_REFRACTIVITY>
78.86080000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$