Mrv1909 10172223292D          

 34 37  0  0  0  0            999 V2000
    5.1414   -4.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -5.6349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849   -4.8099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138   -4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138   -2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993   -1.9224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849   -2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -1.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   -1.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   -1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -0.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4269   -0.6848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6733   -1.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1213   -0.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5338    0.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3407    0.1356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993   -1.0974    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993   -0.2723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1743   -1.0974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243   -1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368   -0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0618   -0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743   -1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0618   -1.8118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368   -1.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993   -3.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 20 24  1  0  0  0  0
 12 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 10 34  2  0  0  0  0
  6 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03559

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CNC1=CC=CC(CN(CC2=CC=C(C=C2)N2C=CC=N2)S(=O)(=O)C2=CC=CN=C2)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C23H22N6O4S/c30-23(31)15-25-22-6-1-4-19(27-22)17-28(34(32,33)21-5-2-11-24-14-21)16-18-7-9-20(10-8-18)29-13-3-12-26-29/h1-14H,15-17H2,(H,25,27)(H,30,31)

> <INCHI_KEY>
YHGSTSNEOJUIRN-UHFFFAOYSA-N

> <FORMULA>
C23H22N6O4S

> <MOLECULAR_WEIGHT>
478.53

> <EXACT_MASS>
478.142324386

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9556989581257114

> <JCHEM_AVERAGE_POLARIZABILITY>
47.56436452450524

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({6-[(N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}pyridine-3-sulfonamido)methyl]pyridin-2-yl}amino)acetic acid

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
-0.25726283388133514

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.507104399653304

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.095412880477295

> <JCHEM_PKA_STRONGEST_BASIC>
5.666332530321364

> <JCHEM_POLAR_SURFACE_AREA>
130.31

> <JCHEM_REFRACTIVITY>
127.35209999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-cyclopropaneamido-N-[hydroxy(2H2)methyl]-4-{[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]amino}pyridazine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03559

> <NAME>
Omidenepag

> <UNII>
Z95F9F9LU4

$$$$