14670
  -OEChem-10051722563D

 39 41  0     0  0  0  0  0  0999 V2000
   -2.9752   -1.3910   -0.2284 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2622    0.1406   -0.3460 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9854    1.0876   -0.2684 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0502   -1.8632   -0.0685 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0155    0.8180   -0.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7125    1.1528    0.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0461    1.8773    0.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4168    0.9398   -0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1740   -1.2677   -0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6986    0.3613   -0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3342   -2.0466   -0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3441    2.3448   -0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8418    1.1618    0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2838   -0.1787    0.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2192    1.8392   -0.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2140   -3.4317    0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4825    3.1351    0.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7337    2.5431    0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0342   -4.0235    0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1303   -3.1991    0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6568    0.1831   -1.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8852    1.7149   -1.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0731    1.8098    1.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8385    0.2612    1.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4651    2.1297    1.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8443    2.8273    0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4006    2.8815   -0.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8327    0.7148    0.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0647   -0.7218   -0.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4269   -0.8537    0.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6378   -0.0312    1.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0051    2.7719   -1.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9035    1.2661   -1.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7388    2.0865    0.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0963   -4.0646    0.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3845    4.2127    0.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6217    3.1513    0.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1409   -5.0915    0.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1375   -3.5957    0.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  9  1  0  0  0  0
  4 20  2  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 11  2  0  0  0  0
 10 13  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 27  1  0  0  0  0
 13 18  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 19  2  0  0  0  0
 16 35  1  0  0  0  0
 17 18  2  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12958

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C)CCCN1C2=CC=CC=C2SC2=C1N=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C16H19N3S/c1-18(2)11-6-12-19-13-7-3-4-8-14(13)20-15-9-5-10-17-16(15)19/h3-5,7-10H,6,11-12H2,1-2H3

> <INCHI_KEY>
JTTAUPUMOLRVRA-UHFFFAOYSA-N

> <FORMULA>
C16H19N3S

> <MOLECULAR_WEIGHT>
285.41

> <EXACT_MASS>
285.129968798

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
32.43760828338298

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dimethyl(3-{9-thia-2,4-diazatricyclo[8.4.0.0^{3,8}]tetradeca-1(14),3(8),4,6,10,12-hexaen-2-yl}propyl)amine

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
3.3077406689999993

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.196944222144026

> <JCHEM_POLAR_SURFACE_AREA>
19.370000000000005

> <JCHEM_REFRACTIVITY>
87.10810000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimethyl(3-{9-thia-2,4-diazatricyclo[8.4.0.0^{3,8}]tetradeca-1(14),3(8),4,6,10,12-hexaen-2-yl}propyl)amine

> <JCHEM_VEBER_RULE>
1

$$$$