9976084
  -OEChem-04252310283D

 44 46  0     0  0  0  0  0  0999 V2000
    4.0816   -1.4518    0.3401 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0047   -0.3644   -0.2561 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5274   -0.7197    0.1439 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8529   -1.6132    1.7641 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0615   -2.6114   -0.5327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9698   -3.0744   -1.0976 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5519    0.3126    0.2600 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3589    2.6186    0.2857 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3943    2.8627   -0.5110 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7086    4.3863   -0.7750 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0658   -1.1817    0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3693   -1.7470    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6044   -1.1945    0.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2067   -2.0338   -0.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3522   -0.2418   -0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8369    0.2395    0.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5326   -0.0230    0.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2780   -2.9100   -0.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1643   -1.7842   -0.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6705   -0.6290   -0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3917    1.4713    1.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2146    1.2475   -0.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2208    0.9792    1.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3618    3.5092    0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9509    3.9530   -1.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2726   -2.0160    0.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3151   -0.6925    1.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6315   -0.7978   -1.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6718    0.5595   -0.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1814    0.6567    1.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0249   -3.6356   -1.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6149   -3.8475   -1.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7799   -2.4572   -1.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4275    1.3414    1.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8140    1.7514    2.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1496    1.6147   -0.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5828    2.1106   -0.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4842    0.7465   -1.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9925    0.2600    2.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3898    1.6867    1.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0867    1.5396    1.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5672    3.4889    0.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5517    4.4469   -1.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6755   -0.3106   -0.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  2 20  1  0  0  0  0
  3 44  1  0  0  0  0
  6 14  1  0  0  0  0
  6 18  1  0  0  0  0
  6 32  1  0  0  0  0
  7 15  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  2  0  0  0  0
 10 24  2  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  2  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 19  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  2  0  0  0  0
 19 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03670

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C)CCC1=CNC2=C1C=C(CN1C=NC=N1)C(OS(O)(=O)=O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C15H19N5O4S/c1-19(2)4-3-11-7-17-14-6-15(24-25(21,22)23)12(5-13(11)14)8-20-10-16-9-18-20/h5-7,9-10,17H,3-4,8H2,1-2H3,(H,21,22,23)

> <INCHI_KEY>
RSJDJCJGEBRSQZ-UHFFFAOYSA-N

> <FORMULA>
C15H19N5O4S

> <MOLECULAR_WEIGHT>
365.41

> <EXACT_MASS>
365.115775286

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0015104093405067

> <JCHEM_AVERAGE_POLARIZABILITY>
36.38341646097443

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{3-[2-(dimethylamino)ethyl]-5-[(1H-1,2,4-triazol-1-yl)methyl]-1H-indol-6-yl}oxidanesulfonic acid

> <JCHEM_LOGP>
-0.48893091947971046

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
113.34

> <JCHEM_REFRACTIVITY>
105.10499999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
{3-[2-(dimethylamino)ethyl]-5-(1,2,4-triazol-1-ylmethyl)-1H-indol-6-yl}oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$