71264
  -OEChem-12031918233D

 52 54  0     0  0  0  0  0  0999 V2000
    2.0005   -2.1810    1.4890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1559    0.8197    0.3825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2535    0.0113    1.3612 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3572   -0.3391    0.1835 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7003   -3.8702    0.0247 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2351    0.9508   -0.7877 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2254    0.6449   -2.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0236    1.6646   -1.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7848    0.7134   -1.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3996    0.2371   -0.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0744    1.5023   -0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3532    0.5666    0.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9486    0.3152   -0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1785    1.2583   -2.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2447   -1.6602    0.6627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9843    2.3719    0.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5907    0.5429    2.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9000    0.8587   -1.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1665   -2.5283    0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5154    1.3282   -2.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1990    2.3237    1.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5009    1.4049    2.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2850   -4.8235   -0.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9319   -3.9375   -0.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8153    0.5408    0.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8985    0.4538    1.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3509    0.8307    1.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3282    0.8586   -3.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6125   -0.3715   -2.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0550    1.6304   -1.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.6711   -1.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901   -0.0415    0.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1079    1.6346   -3.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5477    3.0977   -0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0273   -0.1212    2.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0990   -2.2143   -0.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7182   -2.4687    0.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2444    1.7577   -3.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9060    3.0021    2.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6485    1.3635    3.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8706    1.3689   -1.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1959   -4.8068    0.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5585   -4.6022   -1.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1054   -5.8462   -0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2845   -4.9751   -0.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7674   -3.5957   -1.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7733   -3.3750   -0.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4950    0.9847    2.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8153   -0.6267    1.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4485    1.9062    1.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7635    0.3218    0.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9487    0.5647    2.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3 25  2  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  5 19  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 18  1  0  0  0  0
  6 25  1  0  0  0  0
  6 41  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 11  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  2  0  0  0  0
 13 18  2  0  0  0  0
 13 32  1  0  0  0  0
 14 20  2  0  0  0  0
 14 33  1  0  0  0  0
 15 19  1  0  0  0  0
 16 21  1  0  0  0  0
 16 34  1  0  0  0  0
 17 22  1  0  0  0  0
 17 35  1  0  0  0  0
 18 20  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  2  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 26 27  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13635

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOC(=O)NC1=CC2=C(CCC3=CC=CC=C3N2C(=O)CN(C)C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H25N3O3/c1-4-27-21(26)22-17-12-11-16-10-9-15-7-5-6-8-18(15)24(19(16)13-17)20(25)14-23(2)3/h5-8,11-13H,4,9-10,14H2,1-3H3,(H,22,26)

> <INCHI_KEY>
KJAMZCVTJDTESW-UHFFFAOYSA-N

> <FORMULA>
C21H25N3O3

> <MOLECULAR_WEIGHT>
367.449

> <EXACT_MASS>
367.189591677

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
40.25641848554304

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl N-{2-[2-(dimethylamino)acetyl]-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-5-yl}carbamate

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
3.4014055230000007

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.26044529425288

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.053763625605432

> <JCHEM_PKA_STRONGEST_BASIC>
7.113477990739608

> <JCHEM_POLAR_SURFACE_AREA>
61.88000000000001

> <JCHEM_REFRACTIVITY>
106.75890000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-[(2-ethanimidamidoethyl)sulfanyl]butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$