Mrv1909 12231902412D          

 27 30  0  0  0  0            999 V2000
   -0.8046   -0.2255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0356    2.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0217   -3.7358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1376    3.3552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5099   -2.9516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2536   -0.8396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0587   -2.7003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0284   -2.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5099   -1.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2906   -1.8752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2906   -2.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7966   -2.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2780   -1.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0050   -1.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0993    1.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0622   -1.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0050   -3.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2780   -2.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5482    0.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8429    1.9568    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1079   -0.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7195   -1.8752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7195   -2.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6763   -1.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3940    2.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7220   -0.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5062   -0.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 19  1  0  0  0  0
 20  2  1  1  0  0  0
  3 18  2  0  0  0  0
  4 25  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  7 16  2  0  0  0  0
  7 18  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 17  2  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 16  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 24  1  0  0  0  0
 17 23  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  2  0  0  0  0
 22 23  2  0  0  0  0
 24 27  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07676

> <DATABASE_NAME>
drugbank

> <SMILES>
OC[C@@H](O)CCONC1=C(NC2=CC=CC=C12)C1=C2C=CC=CC2=NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H19N3O4/c24-11-12(25)9-10-27-23-18-14-6-2-4-8-16(14)21-19(18)17-13-5-1-3-7-15(13)22-20(17)26/h1-8,12,21,23-25H,9-11H2/t12-/m0/s1

> <INCHI_KEY>
CKLAPOFDFZKCPB-LBPRGKRZSA-N

> <FORMULA>
C20H19N3O4

> <MOLECULAR_WEIGHT>
365.3826

> <EXACT_MASS>
365.137556111

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
5.189754925134491e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
38.957243020320035

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{[(3S)-3,4-dihydroxybutoxy]amino}-1H,2'H-[2,3'-biindol]-2'-one

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
1.086658662

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.174100276186014

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.178877695368941

> <JCHEM_PKA_STRONGEST_BASIC>
0.0970061621965314

> <JCHEM_POLAR_SURFACE_AREA>
106.94000000000001

> <JCHEM_REFRACTIVITY>
104.93589999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N''-({4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl}methyl)guanidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07676

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-({[(3S)-3,4-dihydroxybutyl]oxy}amino)-1H,2'H-2,3'-biindol-2'-one

$$$$