5453
  -OEChem-10051721283D

 23 25  0     0  0  0  0  0  0999 V2000
   -0.3484    0.9498    2.1094 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0615    0.0526    0.3907 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3578    0.1092   -0.6574 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2829   -1.5760    0.4968 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2002    0.6587   -0.5169 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5494   -0.6123   -0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5054    0.8877   -0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6365   -2.2383   -0.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6727   -1.9546    0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0376    2.0148   -1.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9926    1.7084    0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5323   -1.1384    0.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1075   -1.0924   -1.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0300    1.4132   -1.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5839    1.3712    0.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6556   -1.6666   -1.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2870   -3.2573   -0.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0121   -2.7887    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4459   -1.2307    0.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1290    2.5500   -0.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4496    2.2072   -1.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0497    1.6867   -0.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7827    2.1426    1.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04572

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
S=P(N1CC1)(N1CC1)N1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C6H12N3PS/c11-10(7-1-2-7,8-3-4-8)9-5-6-9/h1-6H2

> <INCHI_KEY>
FOCVUCIESVLUNU-UHFFFAOYSA-N

> <FORMULA>
C6H12N3PS

> <MOLECULAR_WEIGHT>
189.218

> <EXACT_MASS>
189.048954601

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
5.5636106635771426e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
18.22403692858343

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tris(aziridin-1-yl)-lambda5-phosphanethione

> <ALOGPS_LOGP>
0.17

> <JCHEM_LOGP>
-1.0273805153333337

> <ALOGPS_LOGS>
-1.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.29921290491100205

> <JCHEM_POLAR_SURFACE_AREA>
9.03

> <JCHEM_REFRACTIVITY>
50.72220000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$