57389999
  -OEChem-11172217193D

 42 45  0     1  0  0  0  0  0999 V2000
   -6.3277   -0.4494    1.3631 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1517    1.0603    1.2954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0965    3.5085   -1.6550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0284    1.2193   -0.0495 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8209   -0.0047    1.8885 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9492    5.2172   -0.5262 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3718    1.4997   -0.3547 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2266    0.5748    0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2476   -0.7971    0.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4008   -1.5855   -0.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1130   -1.1572   -0.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6275    2.9698   -0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5656    0.0621   -0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2753   -1.1025    1.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9044   -2.7936   -0.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9996   -0.0659    0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6140   -1.9221   -1.7447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7723   -2.4209    1.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7306    3.8912   -0.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1609   -3.5521   -1.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0919   -3.1117   -2.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3714   -0.9890    1.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9664    0.7388   -0.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7097   -1.1075    1.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3048    0.6203   -0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6765   -0.3028    0.9008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5505    1.3413   -1.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6697    3.2320   -0.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4546    3.1720    1.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8970   -3.1517   -0.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5982   -1.6086   -2.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9556   -3.1445    1.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2576   -2.3640    2.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5077   -2.8073    1.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5686   -4.4777   -2.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6662   -3.6959   -2.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6282   -1.6184    1.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6901    1.4598   -1.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9847   -1.8303    2.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0474    1.2533   -0.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6395    5.5103    0.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4188    5.9521   -0.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3 19  2  0  0  0  0
  4  7  1  0  0  0  0
  4 13  2  0  0  0  0
  5 14  2  0  0  0  0
  6 19  1  0  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 13  1  0  0  0  0
 11 17  2  0  0  0  0
 12 19  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
 15 30  1  0  0  0  0
 16 22  2  0  0  0  0
 16 23  1  0  0  0  0
 17 21  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 20 21  2  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 24  1  0  0  0  0
 22 37  1  0  0  0  0
 23 25  2  0  0  0  0
 23 38  1  0  0  0  0
 24 26  2  0  0  0  0
 24 39  1  0  0  0  0
 25 26  1  0  0  0  0
 25 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17129

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=NOC2=C1C1=C(C=CC=C1)C(=N[C@H]2CC(N)=O)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H16ClN3O2/c1-11-18-14-4-2-3-5-15(14)19(12-6-8-13(21)9-7-12)23-16(10-17(22)25)20(18)26-24-11/h2-9,16H,10H2,1H3,(H2,22,25)/t16-/m0/s1

> <INCHI_KEY>
GCWIQUVXWZWCLE-INIZCTEOSA-N

> <FORMULA>
C20H16ClN3O2

> <MOLECULAR_WEIGHT>
365.82

> <EXACT_MASS>
365.0931045

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0004371687831201782

> <JCHEM_AVERAGE_POLARIZABILITY>
37.76622112710163

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(7S)-9-(4-chlorophenyl)-3-methyl-5-oxa-4,8-diazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),2(6),3,8,11,13-hexaen-7-yl]acetamide

> <ALOGPS_LOGP>
4.05

> <JCHEM_LOGP>
3.0551709653333337

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.493708315270496

> <JCHEM_PKA_STRONGEST_BASIC>
3.640903440805359

> <JCHEM_POLAR_SURFACE_AREA>
81.47999999999999

> <JCHEM_REFRACTIVITY>
100.2703

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{[3-(¹⁸F)fluorophenyl]methyl}guanidine

> <JCHEM_VEBER_RULE>
0

$$$$