4413
  -OEChem-12151900563D

 43 45  0     0  0  0  0  0  0999 V2000
    0.5434    0.1596    0.4734 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6532    0.0837   -1.8534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1471   -1.0575   -0.0121 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7521    1.2447   -0.0812 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7384   -0.7398   -0.0717 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7882    0.0312    0.7405 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9671    1.3624    1.0857 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5767    0.7399    0.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0507   -0.5715    0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9669    0.9177    0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6606   -0.7494    0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8261   -0.1814    0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9303   -1.6662    0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6971    1.8345    0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8015    0.3498    0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3087   -1.4709    0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3188    1.6392    0.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2633    0.0199    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6512   -0.1734   -0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1911    0.0307   -0.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5137    0.2931   -1.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0993   -0.8211    0.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3637   -0.5485   -0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8851    0.1034   -1.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4708   -1.0106    0.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4345    0.1806    0.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3598    1.9308    0.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2407   -1.7517    0.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5473   -2.6828    0.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0786    2.8516    0.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9307   -2.3592    0.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6547    2.4994    0.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1534    0.8053   -2.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4235   -1.2013    1.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5730    0.4676   -2.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8339   -1.5227    1.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1467   -0.8966   -0.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8582   -2.0260    0.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7744    1.1801   -0.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2765   -0.7906    0.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3378    0.7356    1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5936    2.0091    1.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9901    1.6283    1.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 20  1  0  0  0  0
  2 20  2  0  0  0  0
  3 18  1  0  0  0  0
  3 37  1  0  0  0  0
  3 38  1  0  0  0  0
  4 18  2  0  0  0  0
  4 39  1  0  0  0  0
  5 23  1  0  0  0  0
  5 26  2  0  0  0  0
  6 26  1  0  0  0  0
  6 40  1  0  0  0  0
  6 41  1  0  0  0  0
  7 26  1  0  0  0  0
  7 42  1  0  0  0  0
  7 43  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  2  0  0  0  0
 10 27  1  0  0  0  0
 11 15  2  0  0  0  0
 11 28  1  0  0  0  0
 12 16  1  0  0  0  0
 12 18  1  0  0  0  0
 13 16  2  0  0  0  0
 13 29  1  0  0  0  0
 14 17  2  0  0  0  0
 14 30  1  0  0  0  0
 15 17  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 33  1  0  0  0  0
 22 25  2  0  0  0  0
 22 34  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 35  1  0  0  0  0
 25 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12598

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(=N)NC1=CC=C(C=C1)C(=O)OC1=CC2=C(C=C1)C=C(C=C2)C(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C19H17N5O2/c20-17(21)14-2-1-13-10-16(8-5-12(13)9-14)26-18(25)11-3-6-15(7-4-11)24-19(22)23/h1-10H,(H3,20,21)(H4,22,23,24)

> <INCHI_KEY>
MQQNFDZXWVTQEH-UHFFFAOYSA-N

> <FORMULA>
C19H17N5O2

> <MOLECULAR_WEIGHT>
347.378

> <EXACT_MASS>
347.138224807

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.790727265642372

> <JCHEM_AVERAGE_POLARIZABILITY>
36.47550147618504

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-carbamimidoylnaphthalen-2-yl 4-carbamimidamidobenzoate

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
2.5186194733333327

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
11.316520012797733

> <JCHEM_POLAR_SURFACE_AREA>
138.07000000000002

> <JCHEM_REFRACTIVITY>
122.11739999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aclerastide

> <JCHEM_VEBER_RULE>
0

$$$$