4634
  -OEChem-10051719293D

 57 58  0     1  0  0  0  0  0999 V2000
   -3.5726   -0.3106    1.1643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1076    0.6048    1.3569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6706    0.1163    2.9786 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7279    0.1795   -0.4583 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8230   -1.2976   -0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7980   -1.6560   -1.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6784   -2.4634    0.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2773   -0.0312    0.6184 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3941   -2.9492   -1.9387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2761   -3.7552    0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2428   -4.1035   -0.9529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4263    1.2244   -0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3432    0.2276    1.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4361    2.1134    0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5463    1.4263   -1.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.2609   -0.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6824    2.5738   -2.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6954    3.4910   -1.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8580    0.8850    2.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1991    0.5755    1.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6484    0.0135    0.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7824   -0.7120   -1.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0900   -0.0733   -0.9327 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3014    0.3228    1.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8552   -0.5490   -2.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0803    0.8863   -0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8292   -1.1497   -0.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8554   -0.8642   -1.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8139   -1.7966   -0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6200   -2.6386    1.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9147   -2.2526    1.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1442   -3.2076   -2.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4464   -2.7948   -2.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2632   -3.6481   -0.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2432   -4.5776    0.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2234   -4.3522   -0.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8876   -4.9955   -1.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2500   -0.2199    0.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1188    1.9814    0.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7363    0.7449   -1.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3568    3.9789   -0.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9968    2.7557   -2.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7999    4.3858   -2.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7840    1.9478    2.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6709    0.2983    3.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9303   -1.0028    1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3191    0.7048    1.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7513   -0.4730   -0.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9571   -1.7639   -0.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1693    0.1093   -2.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4036   -1.1085   -0.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8370    0.5049   -2.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7374   -1.0304   -3.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9846   -1.0303   -3.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7298    1.9232   -0.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3008    0.6306    0.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0336    0.8408   -0.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 38  1  0  0  0  0
  2 13  1  0  0  0  0
  2 19  1  0  0  0  0
  3 13  2  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 27  1  0  0  0  0
  6  9  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 10  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  2  0  0  0  0
 15 40  1  0  0  0  0
 16 18  2  0  0  0  0
 16 41  1  0  0  0  0
 17 18  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 20  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 24  3  0  0  0  0
 21 24  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 25  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 26  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01062

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3

> <INCHI_KEY>
XIQVNETUBQGFHX-UHFFFAOYSA-N

> <FORMULA>
C22H31NO3

> <MOLECULAR_WEIGHT>
357.4864

> <EXACT_MASS>
357.230393863

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9831553862797817

> <JCHEM_AVERAGE_POLARIZABILITY>
41.37284385594592

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(diethylamino)but-2-yn-1-yl 2-cyclohexyl-2-hydroxy-2-phenylacetate

> <ALOGPS_LOGP>
4.36

> <JCHEM_LOGP>
4.438075326666665

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.532723093750468

> <JCHEM_PKA_STRONGEST_BASIC>
8.766932159788546

> <JCHEM_POLAR_SURFACE_AREA>
49.77

> <JCHEM_REFRACTIVITY>
105.26230000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$