4470566
  -OEChem-10051720173D

 51 55  0     0  0  0  0  0  0999 V2000
   -3.0008   -2.1671    0.2510 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8139    2.4791    0.1503 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0621   -0.4979   -0.5203 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1100   -2.0402   -0.4791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9422    1.0517   -1.2213 O   0  5  0  0  0  0  0  0  0  0  0  0
   -7.2502    0.6634   -2.5651 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6502    0.9011    0.0518 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3515    0.1921   -0.2141 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2448   -0.2100    0.0103 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7414    0.7417   -1.4132 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.7458    1.6085    0.9559 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3680    0.9435    1.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.8604   -0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8617   -0.4817    0.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9387    1.6002   -0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8420   -1.4172   -0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1015   -0.4122    0.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1289    0.8580   -0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2403   -1.2010   -0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8181   -1.1956   -0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8690    0.8374   -0.9885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3224   -1.7684    0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0688   -2.4343   -0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2870    0.3440    0.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3769   -0.4978    0.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7645   -0.1377    0.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5750    0.1260   -0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2841   -0.0578    1.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9130    0.4715   -0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6221    0.2878    2.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4365    0.5525    0.9984 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1644    1.6690    1.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6096    2.6391    0.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4181   -0.0434    1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7510    1.5397    1.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5105    1.8629   -0.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2447    0.2874   -1.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9347   -1.0617    0.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2777   -0.4948    1.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4066    1.6816    0.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7925    2.6134   -0.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0248   -2.2060   -0.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3929   -1.2895   -1.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4788    0.8133   -2.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8490    1.3242   -1.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1167   -3.4933   -0.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3407    1.4212    0.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1471    0.0583   -1.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6625   -0.2604    2.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0294    0.3509    3.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4739    0.8189    1.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 25  1  0  0  0  0
  2 18  2  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 19  2  0  0  0  0
  5 10  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 13  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
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 11 33  1  0  0  0  0
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 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
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 22 23  1  0  0  0  0
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 24 25  2  0  0  0  0
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 27 48  1  0  0  0  0
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 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
 30 50  1  0  0  0  0
 31 51  1  0  0  0  0
M  CHG  2   5  -1  10   1
M  END
> <DATABASE_ID>
DB03507

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[O-][N+](=O)C1=CC(=CC=C1)C1=CC2=C(S1)C=C1N2C(=S)N(CCCN2CCOCC2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H20N4O4S2/c26-20-17-13-19-16(12-18(31-19)14-3-1-4-15(11-14)25(27)28)24(17)21(30)23(20)6-2-5-22-7-9-29-10-8-22/h1,3-4,11-13H,2,5-10H2

> <INCHI_KEY>
UXGUZFZBZPPZGL-UHFFFAOYSA-N

> <FORMULA>
C21H20N4O4S2

> <MOLECULAR_WEIGHT>
456.538

> <EXACT_MASS>
456.092596528

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.25030739937577257

> <JCHEM_AVERAGE_POLARIZABILITY>
48.49466858016274

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-[3-(morpholin-4-yl)propyl]-4-(3-nitrophenyl)-11-sulfanylidene-5-thia-1,10-diazatricyclo[6.3.0.0^{2,6}]undeca-2(6),3,7-trien-9-one

> <ALOGPS_LOGP>
4.08

> <JCHEM_LOGP>
3.2919225736666653

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.523590463620869

> <JCHEM_POLAR_SURFACE_AREA>
80.85

> <JCHEM_REFRACTIVITY>
122.12469999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$