65697
  -OEChem-10061700203D

 56 57  0     1  0  0  0  0  0999 V2000
    3.1253    2.2657    0.8848 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4417   -0.6885   -2.4328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0383    0.1410    0.0752 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1252   -0.6268    0.0186 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7939    1.5811    0.1436 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4722   -0.1380    0.1514 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4743   -0.4156   -1.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9728   -0.1236   -1.2338 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2892    1.8924    0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7522   -1.6482    0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4517    2.2499   -1.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0218    0.4586    1.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2199   -0.7263   -0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9750    3.3813    0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2330   -1.9980    0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7097   -1.4072    0.9962 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0149    0.0246   -0.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5304   -1.2566    1.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4090   -1.7520    1.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4490   -0.0755   -0.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0218    0.8949    0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1893   -1.1718   -0.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3544    0.7674    0.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5219   -1.2992   -0.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1044   -0.3296    0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1894    2.0224    1.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0324    0.2810   -0.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9857   -0.0998   -2.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5562   -1.5089   -1.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8480    0.8593   -1.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743    1.5119    1.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4249    1.6976   -0.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4139   -2.0758   -0.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2199   -2.1737    0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3455    3.3386   -0.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9913    1.9985   -2.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5316    2.1087   -1.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0456    0.1305    1.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4186    0.1715    2.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0983    1.5499    1.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0546    3.5488    0.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6324    3.8920    0.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0844    3.8613   -0.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3776   -3.0536   -0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8208   -1.4002   -0.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6373   -1.8596    1.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7282   -1.6835    1.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9091   -0.4804   -1.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6907    1.0585   -1.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6137   -1.6458   -2.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5598   -1.3309    1.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3999   -2.3064    2.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7487   -1.9364   -1.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8232    1.5141    1.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1057   -2.1538   -0.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1419   -0.4291    0.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  8  1  0  0  0  0
  2 50  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 26  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 13  1  0  0  0  0
  8 30  1  0  0  0  0
  9 14  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 15  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 16  2  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 19  1  0  0  0  0
 16 47  1  0  0  0  0
 17 20  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 19  2  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 53  1  0  0  0  0
 23 25  1  0  0  0  0
 23 54  1  0  0  0  0
 24 25  2  0  0  0  0
 24 55  1  0  0  0  0
 25 56  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13353

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC(C)N(CC(O)C1=CC=CN1CC1=CC=CC=C1Cl)C(C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C21H31ClN2O/c1-5-16(3)24(17(4)6-2)15-21(25)20-12-9-13-23(20)14-18-10-7-8-11-19(18)22/h7-13,16-17,21,25H,5-6,14-15H2,1-4H3

> <INCHI_KEY>
ZILPIBYANAFGMS-UHFFFAOYSA-N

> <FORMULA>
C21H31ClN2O

> <MOLECULAR_WEIGHT>
362.94

> <EXACT_MASS>
362.2124913

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
40.62252095311578

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[bis(butan-2-yl)amino]-1-{1-[(2-chlorophenyl)methyl]-1H-pyrrol-2-yl}ethan-1-ol

> <ALOGPS_LOGP>
5.39

> <JCHEM_LOGP>
5.4281974853333335

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.85509322801951

> <JCHEM_PKA_STRONGEST_BASIC>
10.140585067911939

> <JCHEM_POLAR_SURFACE_AREA>
28.4

> <JCHEM_REFRACTIVITY>
106.89639999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.65e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
viminol

> <JCHEM_VEBER_RULE>
1

$$$$