Mrv1909 12271902182D          

 36 39  0  0  0  0            999 V2000
    4.4814   -1.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6563   -1.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2461   -1.9320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6563   -2.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4814   -2.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8962   -1.9320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4203   -1.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0092   -1.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1870   -1.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7760   -1.9300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0460   -1.9300    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4571   -1.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8954    1.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8962    0.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1832    0.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1844    1.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4682    1.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4702    0.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0314    1.5092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7511    1.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0335    0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7504    0.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5794   -0.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4193    0.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7596   -0.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2778   -1.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1180   -0.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6018    0.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7545    2.7550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0490   -2.7550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7632   -2.3410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7060    0.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5310    0.9883    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5281    1.8133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5281    0.1632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3561    0.9883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
 10 11  1  0  0  0  0
  3  4  1  0  0  0  0
 11 12  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
 21 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  2  0  0  0  0
 17 16  2  0  0  0  0
 16 13  1  0  0  0  0
 17 18  1  0  0  0  0
 22 23  1  0  0  0  0
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 24 21  1  0  0  0  0
 14 15  1  0  0  0  0
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 15 18  2  0  0  0  0
 25 26  1  0  0  0  0
 13 14  2  0  0  0  0
 26 12  2  0  0  0  0
 17 20  1  0  0  0  0
 12 27  1  0  0  0  0
 18 22  1  0  0  0  0
 27 28  2  0  0  0  0
 28 24  1  0  0  0  0
 20 29  2  0  0  0  0
  3  7  1  0  0  0  0
 11 30  2  0  0  0  0
 11 31  2  0  0  0  0
  7  8  1  0  0  0  0
  1  2  1  0  0  0  0
 32 33  1  0  0  0  0
  8  9  1  0  0  0  0
 33 34  2  0  0  0  0
  1  6  1  0  0  0  0
 33 35  2  0  0  0  0
  9 10  1  0  0  0  0
 33 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05549

> <DATABASE_NAME>
drugbank

> <SMILES>
CS(O)(=O)=O.O=C1NC2=C(CC3=C2C=CC(=C3)S(=O)(=O)NCCCN2CCOCC2)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C23H25N3O4S.CH4O3S/c27-23-20-5-2-1-4-19(20)21-15-16-14-17(6-7-18(16)22(21)25-23)31(28,29)24-8-3-9-26-10-12-30-13-11-26;1-5(2,3)4/h1-2,4-7,14,24H,3,8-13,15H2,(H,25,27);1H3,(H,2,3,4)

> <INCHI_KEY>
ICMWGKNAXGUKQN-UHFFFAOYSA-N

> <FORMULA>
C24H29N3O7S2

> <MOLECULAR_WEIGHT>
535.63

> <EXACT_MASS>
535.144692634

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.12093132453425078

> <JCHEM_AVERAGE_POLARIZABILITY>
47.652871097120084

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[3-(morpholin-4-yl)propyl]-5-oxo-5H,6H,11H-indeno[1,2-c]isoquinoline-9-sulfonamide; methanesulfonic acid

> <JCHEM_LOGP>
1.2164663383333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.061019667589212

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.095885576061985

> <JCHEM_PKA_STRONGEST_BASIC>
6.142184191081367

> <JCHEM_POLAR_SURFACE_AREA>
87.74000000000001

> <JCHEM_REFRACTIVITY>
121.05249999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1-{4-[(2S,5S)-5-(4-fluorophenoxymethyl)oxolan-2-yl]but-3-yn-1-yl}-1-hydroxyurea

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05549

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
INO-1001

> <SYNONYMS>
(9-(N-(3-Morpholinopropyl)-sulfonyl)-5,6-dihydro-5-oxo-11-H-indeno (1,2-C) isoquinoline methanesulfonic acid

$$$$