144920619
  -OEChem-06242113543D

 45 47  0     0  0  0  0  0  0999 V2000
   -1.5530    2.4301    0.5378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3042   -4.1392    0.7302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6055   -3.5766   -1.4488 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2040    0.5505   -0.7510 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1192    0.2649   -0.2180 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4180   -0.0170    1.2490 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1211   -0.1696    2.3079 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9671    1.5912    0.5759 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8625    0.8321   -0.7915 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3946    0.4693    0.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4873    0.0458    0.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1899    1.1586   -0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312    0.6332    0.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0434    1.3569   -1.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6891    1.5133   -1.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2261    1.3334    0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6199   -0.9984   -0.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8526   -0.3632    0.8764 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1470    0.7521   -1.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2291   -1.9959    0.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5356    0.4203    0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3642   -0.6513   -0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6940   -3.2959   -0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7232   -0.5121    0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2942    1.6896    0.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2052    0.6777    0.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6487    0.3680    1.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4231    1.6366   -2.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0216    1.9198   -2.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3142   -1.4160   -1.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7338   -0.7986   -1.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6091    0.2094    0.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9993   -1.4201    0.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7636    1.6207   -1.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7636   -0.1448   -1.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6183    0.9231   -2.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1039   -2.2403    0.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4672   -1.5820    0.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0453   -1.6081   -0.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0698   -0.4809    2.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5037   -0.7721    2.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4058   -1.3307   -0.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6191    2.6370    1.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2603    0.8079    0.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0474   -4.9832    0.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 23  1  0  0  0  0
  2 45  1  0  0  0  0
  3 23  2  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 19  1  0  0  0  0
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  5 17  1  0  0  0  0
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 26 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03385

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1C(CN)=NC2=C1C=CC(=C2)C(=O)N(CCC(O)=O)C1=NC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H19N5O3/c1-22-14-6-5-12(10-13(14)21-16(22)11-19)18(26)23(9-7-17(24)25)15-4-2-3-8-20-15/h2-6,8,10H,7,9,11,19H2,1H3,(H,24,25)

> <INCHI_KEY>
WLVSOHFZTKZNMN-UHFFFAOYSA-N

> <FORMULA>
C18H19N5O3

> <MOLECULAR_WEIGHT>
353.382

> <EXACT_MASS>
353.148789492

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.12458544170869801

> <JCHEM_AVERAGE_POLARIZABILITY>
36.867264813135954

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{1-[2-(aminomethyl)-1-methyl-1H-1,3-benzodiazol-5-yl]-N-(pyridin-2-yl)formamido}propanoic acid

> <ALOGPS_LOGP>
-0.82

> <JCHEM_LOGP>
-1.5370297527273298

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5129650094179072

> <JCHEM_PKA_STRONGEST_BASIC>
7.844857071337442

> <JCHEM_POLAR_SURFACE_AREA>
114.34

> <JCHEM_REFRACTIVITY>
95.25560000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-N-(pyridin-2-yl)-1,3-benzodiazole-5-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$