3624
  -OEChem-10112213163D

 44 47  0     0  0  0  0  0  0999 V2000
   -0.4220   -1.0596   -0.1067 N   0  3  0  0  0  0  0  0  0  0  0  0
   -5.0973   -2.1285   -0.1568 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5317    4.2200    0.1299 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6278   -0.2357   -0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6971   -0.6365   -0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4516    1.1408   -0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9682    0.7511   -0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8620    1.6632    0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1520   -2.5146   -0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9265   -0.8839   -0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7311   -1.5840   -0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5673    1.9932    0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3333    1.1280   -0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9887    3.0726    0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0598   -1.1747   -0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049    3.3739    0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0610   -3.0728    1.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3611    0.1801   -0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1268    3.9138    0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5462   -1.2467    1.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5458   -1.1397   -1.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7939   -1.8696    1.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.7627   -1.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4176   -2.1277   -0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8771   -3.0382   -0.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7585   -2.7424   -0.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5828   -2.6563   -0.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5833    1.6045    0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6256    2.1739    0.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9666    3.5470    0.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3620   -2.3863    1.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5221   -3.9992    1.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0606   -3.3256    1.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3941    0.5189   -0.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0218    4.9897    0.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0939   -1.0236    2.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0725   -0.8605   -2.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2834   -2.1466    1.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2794   -1.9632   -2.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0625   -1.8268   -0.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8787   -3.1148   -0.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4627    3.8253    0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4104    5.2230    0.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3899   -2.6110   -0.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  9  1  0  0  0  0
  2 15  1  0  0  0  0
  2 40  1  0  0  0  0
  2 41  1  0  0  0  0
  3 16  1  0  0  0  0
  3 42  1  0  0  0  0
  3 43  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 17  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 20  2  0  0  0  0
 10 21  1  0  0  0  0
 11 15  2  0  0  0  0
 11 27  1  0  0  0  0
 12 16  2  0  0  0  0
 12 28  1  0  0  0  0
 13 18  2  0  0  0  0
 13 29  1  0  0  0  0
 14 19  2  0  0  0  0
 14 30  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 22  1  0  0  0  0
 20 36  1  0  0  0  0
 21 23  2  0  0  0  0
 21 37  1  0  0  0  0
 22 24  2  0  0  0  0
 22 38  1  0  0  0  0
 23 24  1  0  0  0  0
 23 39  1  0  0  0  0
 24 44  1  0  0  0  0
M  CHG  1   1   1
M  END
> <DATABASE_ID>
DB17031

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC[N+]1=C(C2=CC=CC=C2)C2=C(C=CC(N)=C2)C2=C1C=C(N)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C21H19N3/c1-2-24-20-13-16(23)9-11-18(20)17-10-8-15(22)12-19(17)21(24)14-6-4-3-5-7-14/h3-13,23H,2,22H2,1H3/p+1

> <INCHI_KEY>
QTANTQQOYSUMLC-UHFFFAOYSA-O

> <FORMULA>
C21H20N3

> <MOLECULAR_WEIGHT>
314.411

> <EXACT_MASS>
314.165174076

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0004182437082223

> <JCHEM_AVERAGE_POLARIZABILITY>
36.32761799171769

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,8-diamino-5-ethyl-6-phenylphenanthridin-5-ium

> <ALOGPS_LOGP>
0.83

> <JCHEM_LOGP>
-0.9132578014717455

> <ALOGPS_LOGS>
-7.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
3.6279487122179592

> <JCHEM_POLAR_SURFACE_AREA>
55.92

> <JCHEM_REFRACTIVITY>
101.99750000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.01e-06 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

$$$$