368
  Mrv0541 02241213092D          

 30 32  0  0  0  0            999 V2000
   -0.1597   -1.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8741   -1.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8741   -0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1597    0.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5548   -0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5548   -1.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1597   -2.4210    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    0.5078   -2.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2528   -3.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5722   -3.6906    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8271   -2.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1597    0.8790    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8741    1.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8741    2.1165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5886    2.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3031    2.1165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5886    3.3540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5548    1.2915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5548    2.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1597    2.5290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2693    2.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2693    3.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9837    3.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6982    3.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6982    2.5290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9837    2.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0571   -4.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7215   -5.1117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3071   -4.2108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6654    0.5870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  1  0  0  0
 10 29  1  6  0  0  0
 12 13  1  0  0  0  0
 12 18  1  1  0  0  0
 12 30  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07023

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CNC(N)=N)(OC(=O)C1=CC=CN=C1)C1=CC=C(C=C1)B1OC[C@@]([H])(CO)O1

> <INCHI_IDENTIFIER>
InChI=1S/C18H21BN4O5/c20-18(21)23-9-16(27-17(25)13-2-1-7-22-8-13)12-3-5-14(6-4-12)19-26-11-15(10-24)28-19/h1-8,15-16,24H,9-11H2,(H4,20,21,23)/t15-,16+/m1/s1

> <INCHI_KEY>
InChIKey=HGLWHYRZHMOCMC-CVEARBPZSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
40.72256503235839

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
384.160500268

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H21BN4O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R)-2-carbamimidamido-1-{4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl}ethyl pyridine-3-carboxylate

> <ALOGPS_LOGP>
0.79

> <JCHEM_LOGP>
2.3693

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MASS>
384.194

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.654274177022884

> <JCHEM_PKA_STRONGEST_BASIC>
11.701497677366175

> <JCHEM_POLAR_SURFACE_AREA>
139.78000000000003

> <JCHEM_REFRACTIVITY>
106.37719999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R)-2-carbamimidamido-1-{4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl}ethyl pyridine-3-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07023

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1R)-2-{[AMINO(IMINO)METHYL]AMINO}-1-{4-[(4R)-4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL]PHENYL}ETHYL NICOTINATE

$$$$