17753851
  -OEChem-10191719373D

 56 58  0     1  0  0  0  0  0999 V2000
    0.8289    1.7499    2.1330 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1264   -3.7785   -1.5367 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9174   -2.0418    1.0741 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0603   -4.3345    0.4672 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9492   -1.5886   -1.2183 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7717    2.4788    0.0371 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7090    1.6744    0.3084 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6492    3.9994   -0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0342    2.4823   -0.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5852    4.4528   -1.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8381    3.9897   -0.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6509    1.9612    0.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1299    2.1031    0.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8104    0.1767    0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4700    0.6641    0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2411   -0.2861   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1690    0.3164   -0.7885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8545   -0.7273    1.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0859   -0.3239    1.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9540   -0.2755   -1.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4840   -1.0193   -1.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1810   -1.1577    1.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4008   -1.6596    1.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2805   -0.7059   -1.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0999   -2.0074   -0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8941   -1.1471   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4288   -3.4000   -0.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2772   -1.5957   -0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6836    2.0090   -0.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4389    1.9641    1.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4367    4.4492    0.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6041    4.4227   -0.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4694    2.1201   -1.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0928    2.3326   -1.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5903    5.5498   -1.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8683    4.1232   -2.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5045    4.4954   -1.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1438    4.3193    0.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1825    2.3087    1.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9223    2.7212    0.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2762   -0.4003    0.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3093   -0.0839   -0.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4711    1.0768   -1.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3094   -0.7381    2.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5596   -0.0749    2.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4864    0.0566   -2.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0275   -1.2345   -1.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6092   -1.4898    2.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0905   -2.4034    1.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8064   -0.6865   -2.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4454   -3.1286   -2.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3451   -4.7558   -1.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4773   -2.0802    1.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8827   -2.3524    1.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3791   -5.2425    0.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8963   -1.9380   -1.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 27  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB02081

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(CC2=CC=C(C=C2)C(N)=N)CCCC[C@@]([H])(CC2=CC=C(C=C2)C(N)=N)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H28N4O/c24-22(25)17-9-5-15(6-10-17)13-19-3-1-2-4-20(21(19)28)14-16-7-11-18(12-8-16)23(26)27/h5-12,19-20H,1-4,13-14H2,(H3,24,25)(H3,26,27)/t19-,20-/m0/s1

> <INCHI_KEY>
BXYGSMRTHHSAHZ-PMACEKPBSA-N

> <FORMULA>
C23H28N4O

> <MOLECULAR_WEIGHT>
376.4946

> <EXACT_MASS>
376.226311538

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9999207905263612

> <JCHEM_AVERAGE_POLARIZABILITY>
42.10265281759361

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{[(1S,3S)-3-[(4-carbamimidoylphenyl)methyl]-2-oxocycloheptyl]methyl}benzene-1-carboximidamide

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
4.016417710333334

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
11.800169304225061

> <JCHEM_POLAR_SURFACE_AREA>
116.81

> <JCHEM_REFRACTIVITY>
134.73439999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.80e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$