44230575
  -OEChem-10172219293D

 56 59  0     1  0  0  0  0  0999 V2000
   -3.9692   -0.2674   -1.3086 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2176   -1.6539   -1.6580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1054    0.7600   -2.3246 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3434   -2.2067    1.0107 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9431   -0.9791    2.3187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4219   -0.1326   -0.5592 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.4390   -1.5137    0.5321 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5530    2.1106   -0.3224 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7959   -1.7323    0.8083 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3160    1.8428    1.2087 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763    2.1041   -1.5131 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0371    1.1862    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9665   -1.2571    0.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5570    1.4325   -0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6652   -1.8419   -0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0753    0.1488    0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1794    1.6698    1.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0805    1.4232   -1.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1905    1.8886   -0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5531    1.8978    0.9983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4542    1.6513   -1.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6567   -2.6699   -1.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5763   -0.8304    0.8613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4724    1.4589    0.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6066   -2.0429    0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5634   -3.1951   -1.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7214   -2.8805   -0.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4469   -0.4745    1.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7825    0.8635    2.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3833    2.3498    0.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0721   -2.2445    0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6370    2.5104    0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    2.3488   -1.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1249   -1.7247    1.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3935    1.2670    1.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5259    1.9915   -0.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7117   -2.0601    0.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8718   -0.9334    1.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3043    1.6774    2.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4825    1.2419   -2.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0681    2.0732    1.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9099    1.6339   -2.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5649   -2.9105   -1.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2986   -1.8737    0.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1189    2.2728   -0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6109   -3.8481   -2.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6556   -3.3062   -1.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8492   -1.2206    2.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6976   -1.1159    1.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4576    1.1930    2.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0755    2.3933    1.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3423   -1.9107   -0.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0888   -3.3383    0.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1866    2.3988   -1.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0530   -1.8835    1.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET03559

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$