43008
  -OEChem-10051719353D

 44 46  0     1  0  0  0  0  0999 V2000
   -0.0121   -1.9815   -0.2722 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0791    1.7927    0.1633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1651    0.1012    0.2646 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4737   -0.0482    0.9249 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1764   -1.7978   -0.2209 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7123    0.4442   -0.2607 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0971   -0.8339   -0.3004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7226    0.2569    0.0310 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5628    1.7738   -0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9281    2.2880   -0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8004    1.0494   -0.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8632   -0.3125    1.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6423   -1.2584    0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1224   -1.3636    0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3546   -0.9174    0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -0.5117    0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9835   -1.7410   -0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0826    0.8626    0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7097   -1.5460    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0372   -1.0942   -0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3999    1.3422   -0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3790    0.3355   -0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4702    3.1597    0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4369   -0.1983   -0.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2899    2.2448    0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7899    2.0323   -0.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8693    2.8319   -1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3280    2.9735    0.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8346    1.2828   -0.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7834    0.6878   -1.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0039   -1.3948    1.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1251    0.1363    2.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3638   -1.6160   -0.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1725   -1.9398    0.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0904    0.7937    1.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5119   -1.1255    1.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0453   -1.8012   -0.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6491   -1.9928   -1.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4570   -2.5981    0.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7124    2.3755   -0.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0785   -1.0701   -0.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    3.4241    0.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9318    3.4311   -0.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5551    3.7557    0.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 18  1  0  0  0  0
  2 23  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  4 35  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  2  0  0  0  0
  6  7  1  0  0  0  0
  6 22  2  0  0  0  0
  7 41  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 17  2  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 21  2  0  0  0  0
 19 20  1  0  0  0  0
 19 39  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
 21 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
M  END
> <DATABASE_ID>
DB01425

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC2=NNN=C2C=C1C(=O)NCC1CCCN1CC=C

> <INCHI_IDENTIFIER>
InChI=1S/C16H21N5O2/c1-3-6-21-7-4-5-11(21)10-17-16(22)12-8-13-14(19-20-18-13)9-15(12)23-2/h3,8-9,11H,1,4-7,10H2,2H3,(H,17,22)(H,18,19,20)

> <INCHI_KEY>
KSEYRUGYKHXGFW-UHFFFAOYSA-N

> <FORMULA>
C16H21N5O2

> <MOLECULAR_WEIGHT>
315.3702

> <EXACT_MASS>
315.169524941

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8464101816221098

> <JCHEM_AVERAGE_POLARIZABILITY>
33.92395876754942

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-methoxy-N-{[1-(prop-2-en-1-yl)pyrrolidin-2-yl]methyl}-2H-1,2,3-benzotriazole-5-carboxamide

> <ALOGPS_LOGP>
1.81

> <JCHEM_LOGP>
1.1338763779244754

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.566342300624335

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.109513317320133

> <JCHEM_PKA_STRONGEST_BASIC>
7.770149333400758

> <JCHEM_POLAR_SURFACE_AREA>
83.13999999999999

> <JCHEM_REFRACTIVITY>
89.2115

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.95e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$