4735
  -OEChem-10051719223D

 49 50  0     0  0  0  0  0  0999 V2000
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   -3.6640    1.6313   -0.1582 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1993   -1.3605    1.3072 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5761   -2.5251   -0.6091 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5360   -2.4390   -0.6569 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1446   -1.2890    1.2908 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0035    1.0239   -0.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    1.6400   -0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2696    1.6515   -0.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5323    1.0519   -0.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5268    1.0158   -0.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7951    0.8679   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7936    0.8631   -0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0539   -0.1033   -0.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6903    1.0920    0.9993 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6852    1.0535    1.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0476   -0.1459   -0.9736 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0927   -0.7038    0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0948   -0.6972    0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2027   -0.8891   -0.8896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8409    0.3118    1.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8339    0.2675    1.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1981   -0.9260   -0.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2910   -1.5225    0.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2947   -1.5104    0.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0122    1.1670   -1.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0081   -0.0571   -0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2575    2.7267   -0.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2545    1.4893    0.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2787    1.5455    0.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2835    2.7308   -0.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009   -0.0329   -0.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5706    1.2492   -1.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4895   -0.0592   -0.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5593    1.1646   -1.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4019   -0.2599   -1.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4973    1.8769    1.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4881    1.8090    1.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3897   -0.3374   -1.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3776   -1.6322   -1.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5181    0.5165    1.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4917    0.4532    1.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3506   -1.6922   -1.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0307   -1.9406    1.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0890   -0.6835    2.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4197   -3.0806   -0.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9803   -2.7613   -1.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4185   -2.9056   -0.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9196   -1.9558    1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB00738

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(=N)C1=CC=C(OCCCCCOC2=CC=C(C=C2)C(N)=N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N4O2/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23)

> <INCHI_KEY>
XDRYMKDFEDOLFX-UHFFFAOYSA-N

> <FORMULA>
C19H24N4O2

> <MOLECULAR_WEIGHT>
340.4195

> <EXACT_MASS>
340.189926032

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9999627235409378

> <JCHEM_AVERAGE_POLARIZABILITY>
38.85340776239971

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[5-(4-carbamimidoylphenoxy)pentyl]oxy}benzene-1-carboximidamide

> <ALOGPS_LOGP>
1.32

> <JCHEM_LOGP>
2.322452181

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
12.127523837671148

> <JCHEM_POLAR_SURFACE_AREA>
118.19999999999999

> <JCHEM_REFRACTIVITY>
120.52940000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$