5039
  -OEChem-06131918333D

 43 43  0     0  0  0  0  0  0999 V2000
    0.3766    2.2916   -1.0988 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5877    0.3402    0.6973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3511   -2.2879    1.1144 O   0  5  0  0  0  0  0  0  0  0  0  0
   -6.0019   -0.8671    1.4418 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1451   -2.2203   -0.4347 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5082    1.0472   -0.7266 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6287   -1.0136   -1.2995 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8285   -1.1440    1.1515 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.1950   -1.4422    0.8147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8946   -0.0197    0.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5348    1.6782    0.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1733    2.3087    0.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6765    1.0739    0.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7936    2.1765    0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1814    3.1069   -0.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1294    2.1674    0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7614   -2.5334   -0.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9349   -3.4392   -0.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3669    0.0037   -0.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9622   -0.0649    0.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1151   -1.1621   -2.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5390   -1.8713    1.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2100   -1.4876    1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5630    1.7641    1.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2722    3.3433    0.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7489    1.0787    0.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6527    3.4583   -1.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9650    3.9916   -0.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0455    3.2054    0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6829    1.8161    1.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0287    2.7352    0.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7209   -3.1201   -1.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2567   -3.1088    0.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1788   -1.6273   -0.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5706   -4.0803    0.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9148   -4.0184   -1.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9870   -3.2013   -0.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1132    0.9895   -1.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2638   -1.7480   -1.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9077    0.6599    1.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4078   -0.3119   -3.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5178   -2.0720   -3.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0237   -1.2413   -2.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  8  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 16  1  0  0  0  0
  6 19  1  0  0  0  0
  6 38  1  0  0  0  0
  7 19  1  0  0  0  0
  7 21  1  0  0  0  0
  7 39  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 26  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  2  3  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
M  CHG  2   3  -1   8   1
M  END
> <DATABASE_ID>
DB00863

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CNC(NCCSCC1=CC=C(CN(C)C)O1)=C[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3

> <INCHI_KEY>
VMXUWOKSQNHOCA-UHFFFAOYSA-N

> <FORMULA>
C13H22N4O3S

> <MOLECULAR_WEIGHT>
314.4

> <EXACT_MASS>
314.141261758

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
33.78088494008356

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[1-({2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}amino)-2-nitroethenyl](methyl)amine

> <ALOGPS_LOGP>
0.79

> <JCHEM_LOGP>
0.9907784663333329

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.796122506041848

> <JCHEM_POLAR_SURFACE_AREA>
83.57999999999998

> <JCHEM_REFRACTIVITY>
94.1488

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[1-({2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}amino)-2-nitroethenyl](methyl)amine

> <JCHEM_VEBER_RULE>
0

$$$$