3781
  -OEChem-10051721283D

 39 41  0     1  0  0  0  0  0999 V2000
    2.6620   -1.0413    0.9034 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0269    0.0462   -0.3589 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4493    1.3752    0.0176 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9393    2.2469   -0.7315 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1866    0.7748    0.4519 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2624    0.6248   -0.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1140   -1.3607   -0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5733    1.6549    1.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1056    0.9699   -0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2602   -1.9711    0.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3413    0.5758    0.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3789    1.4753    1.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0391    0.5929   -1.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9244   -2.2210   -0.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3402   -3.3700    0.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3894    1.5071    0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8384   -3.6105   -0.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2944   -4.1859    0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9702    3.1178   -0.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2089    2.7990   -0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3696   -0.2160    0.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6750    0.0351   -1.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1526    1.6113   -1.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4410    2.6886    1.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1680    1.6665    2.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5945    1.2804    1.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0812    2.2483    1.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5067    0.5227    1.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3692    1.7935    0.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5280    0.7573   -2.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0690    0.9198   -1.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0768   -0.4798   -0.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8493   -1.8545   -1.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2228   -3.8405    0.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3593    1.2331    0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6614   -4.2373   -0.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3665   -5.2640    0.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7591    4.1117   -1.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0100    3.5275   -0.1272 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  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  2  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  2  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 17  1  0  0  0  0
 14 33  1  0  0  0  0
 15 18  1  0  0  0  0
 15 34  1  0  0  0  0
 16 20  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>
DB08802

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(CN1C2=CC=CC=C2SC2=C1N=CC=C2)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C16H19N3S/c1-12(18(2)3)11-19-13-7-4-5-8-14(13)20-15-9-6-10-17-16(15)19/h4-10,12H,11H2,1-3H3

> <INCHI_KEY>
OQJBSDFFQWMKBQ-UHFFFAOYSA-N

> <FORMULA>
C16H19N3S

> <MOLECULAR_WEIGHT>
285.407

> <EXACT_MASS>
285.129968313

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9880239642415094

> <JCHEM_AVERAGE_POLARIZABILITY>
31.90460941808052

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
3.664355954666666

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.911520423049208

> <JCHEM_POLAR_SURFACE_AREA>
19.37

> <JCHEM_REFRACTIVITY>
86.66150000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$