Mrv0541 02241214202D          

 11 13  0  0  0  0            999 V2000
   -0.2652    2.0330    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062    1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6777    2.0920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1768    2.9464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9429    2.0920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7601    3.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0649    3.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2610    2.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2610    1.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5262    2.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7397    1.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  5  1  1  0  0  0  0
  1  4  1  0  0  0  0
  1  3  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  4  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04572

> <DATABASE_NAME>
drugbank

> <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>
InChIKey=FOCVUCIESVLUNU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
18.29971756988974

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
189.048954601

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H12N3PS

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tris(aziridin-1-yl)-$l^{5}-phosphanethione

> <ALOGPS_LOGP>
0.17

> <JCHEM_LOGP>
-1.0273805153333337

> <ALOGPS_LOGS>
-1.31

> <JCHEM_MASS>
189.218

> <JCHEM_MDDR_LIKE_RULE>
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>
thiotepa

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04572

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Thiotepa

$$$$