Mrv0541 02241205512D          

 11 13  0  0  0  0            999 V2000
    0.7145    3.0151    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    3.0151    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.1901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    3.8401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    4.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    4.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    3.0151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    3.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    2.6026    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 11  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>
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

> <DRUGBANK_ID>
DB04572

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Thiotepa

> <SYNONYMS>
Thiotepa

> <PRODUCTS>
Tepadina; Thio Tepa Inj 15mg/vial; Thiotepa; Thiotepa - (pws 15 Mg/vial); Thiotepa Riemser; Thiotepa for Injection USP; Thiotepa for Injection, BP

$$$$