47979
  -OEChem-12201917443D

 51 52  0     1  0  0  0  0  0999 V2000
    3.4902   -2.7278    0.2783 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6326    1.6569    1.1254 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8401    2.9333    0.0791 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5216    2.2647    0.0323 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8443   -2.7906    0.8102 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4283   -3.4984    0.9098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6350   -0.2298   -0.3888 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9649    0.4283   -0.8146 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5328   -3.1132   -1.3856 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1845   -0.3818   -0.2089 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9209   -1.7833   -0.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2465   -2.5251   -0.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2007   -1.5244   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3701    0.6781   -0.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2034    0.8582    0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6880    0.9495    0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1956    0.9458    0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2529    0.6162    0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5694    0.8113    1.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2159    1.6228    0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6445   -0.7218    0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9994   -1.0528    0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5706    1.2916    0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9624   -0.0462    0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6257    3.4984   -1.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8829    1.8401    0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9273   -0.3812    0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6208   -1.7655   -1.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1283   -2.2894   -0.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1475   -3.4279   -0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6014   -2.8282   -1.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2044   -1.6587    1.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2175   -1.6772   -0.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5847    1.6775   -0.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6033    0.6871   -2.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7839    1.8152    0.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9464    0.7529    1.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5171   -0.1439   -1.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0638    1.1488   -0.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6336    0.8925    1.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2496    0.6148    2.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8883   -1.5012    0.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0011   -0.3542    0.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4535   -3.2549   -1.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8018   -3.7365   -1.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5500    3.4798   -1.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8341    2.9629   -1.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3159    4.5390   -1.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1597    1.3232    0.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1083    1.2485   -0.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5002    2.7430   -0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1  9  1  0  0  0  0
  1 22  1  0  0  0  0
  2 17  2  0  0  0  0
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M  END
> <DATABASE_ID>
DB13523

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC(=CC(C(=O)NCC2CCCN2CC=C)=C1OC)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H25N3O5S/c1-4-7-20-8-5-6-12(20)11-19-17(21)14-9-13(26(18,22)23)10-15(24-2)16(14)25-3/h4,9-10,12H,1,5-8,11H2,2-3H3,(H,19,21)(H2,18,22,23)

> <INCHI_KEY>
RYJXBGGBZJGVQF-UHFFFAOYSA-N

> <FORMULA>
C17H25N3O5S

> <MOLECULAR_WEIGHT>
383.46

> <EXACT_MASS>
383.151492091

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8534212154218949

> <JCHEM_AVERAGE_POLARIZABILITY>
39.874992004532665

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3-dimethoxy-N-{[1-(prop-2-en-1-yl)pyrrolidin-2-yl]methyl}-5-sulfamoylbenzamide

> <ALOGPS_LOGP>
1.52

> <JCHEM_LOGP>
0.5537092966666664

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.196683029584628

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.059301611549362

> <JCHEM_PKA_STRONGEST_BASIC>
7.768143723894743

> <JCHEM_POLAR_SURFACE_AREA>
110.96

> <JCHEM_REFRACTIVITY>
99.51039999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-1-({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonyl}amino)-3-hydroxypropan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$