25113614
  -OEChem-10051720523D

 62 64  0     1  0  0  0  0  0999 V2000
    2.6708    2.7837    1.5374 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9682   -1.4940    0.9916 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5478    1.0401    0.3008 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2463    2.5677    0.7061 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2279   -1.9516   -1.1674 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4477   -2.8762    1.7605 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7786   -1.8786   -0.3266 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1115    2.3650    0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4974    0.0381   -0.7610 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1797    2.9937   -1.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1164    2.9349    1.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9591   -0.2088   -1.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9074    1.2080    0.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6983    0.0640    0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5506    2.9388   -1.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5546    2.5114    0.9051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5438    3.9242   -1.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3132    3.4052   -0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1606    1.5929    0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5209    1.8668    0.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8738   -1.2037   -0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5654   -3.2050   -0.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1237   -3.0082   -0.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3426   -3.4401    0.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7497   -2.3951   -1.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6822   -3.2586    1.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0893   -2.2136   -1.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5557   -2.6452    0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9523   -2.4559    0.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3135    1.2881    0.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9256    0.4132   -1.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4864    2.4762   -1.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8396    4.0376   -1.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0366    4.0268    1.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8703    2.5430    2.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2818    0.5180   -1.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1577   -1.2137   -1.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9189    1.2006    1.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2738    2.1802    0.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6529   -0.8187    0.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7515    0.3166    0.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9495    1.9179   -1.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4067    3.2178   -2.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1157    2.5052    1.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5748    1.4747    0.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2790    4.2013   -2.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0298    4.8563   -1.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7110    4.2713    0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1925    2.8492   -0.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2433    2.4544    1.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8577    0.5741    0.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2371    1.6931   -0.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2095   -1.6148   -2.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1121   -3.7211   -0.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6326   -3.8262   -1.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3271   -3.9186    1.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4006   -2.0571   -2.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB06853

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(CCCN1C(=O)CNC1CCCCCC1)C(=O)NCC1=CC=C(C=C1)C(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C22H33N5O2/c23-21(24)17-11-9-16(10-12-17)14-26-22(29)19-8-5-13-27(19)20(28)15-25-18-6-3-1-2-4-7-18/h9-12,18-19,25H,1-8,13-15H2,(H3,23,24)(H,26,29)/t19-/m0/s1

> <INCHI_KEY>
BYTJPDBCLWUEBU-IBGZPJMESA-N

> <FORMULA>
C22H33N5O2

> <MOLECULAR_WEIGHT>
399.5297

> <EXACT_MASS>
399.263425325

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9912013070678007

> <JCHEM_AVERAGE_POLARIZABILITY>
45.48461493809582

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(cycloheptylamino)acetyl]pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
1.26

> <JCHEM_LOGP>
1.3267656573333335

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.3748614934685

> <JCHEM_PKA_STRONGEST_BASIC>
11.485249498465869

> <JCHEM_POLAR_SURFACE_AREA>
111.31

> <JCHEM_REFRACTIVITY>
124.38369999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$