46937030
  -OEChem-10051720523D

 65 67  0     1  0  0  0  0  0999 V2000
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    2.9907    1.1574   -1.2499 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6169   -1.2088   -0.1356 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2671   -2.6477    0.1988 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5485    2.0685    0.8463 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4403    2.6599   -1.3428 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5066    2.1144    0.9284 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8497   -3.5666    0.9985 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2231    0.2389    0.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8961   -1.5298   -0.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7790   -0.3208   -0.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2871   -3.3288    1.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0660   -1.3160   -1.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2636   -1.6172    0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5301   -2.0605   -0.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0495    1.1153   -0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8738    3.2671    0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3931    3.0603    0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2263    3.2538   -0.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3631    2.6749    1.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6019    3.0619   -1.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3582    2.6764    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7924    2.4753   -0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7954   -1.9561    1.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2618   -0.1866    1.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6311   -0.3352    1.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7631   -1.7414   -1.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2900   -2.4274   -0.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6624    0.4156   -1.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8388   -0.5820   -0.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1790   -1.5315   -1.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4434   -0.3512   -1.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5231   -4.1084    2.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4932   -2.1700   -2.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6891   -3.3663   -1.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2569   -4.4262   -0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3263   -3.4334    0.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4894   -1.3633   -0.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3507    3.5527   -1.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB06858

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(CCCN1C(=O)CNC1CCCCCCC1)C(=O)NCC1=CC=C(C=C1)C(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C23H35N5O2/c24-22(25)18-12-10-17(11-13-18)15-27-23(30)20-9-6-14-28(20)21(29)16-26-19-7-4-2-1-3-5-8-19/h10-13,19-20,26H,1-9,14-16H2,(H3,24,25)(H,27,30)/t20-/m0/s1

> <INCHI_KEY>
MMLOIDMSBRJZAE-FQEVSTJZSA-N

> <FORMULA>
C23H35N5O2

> <MOLECULAR_WEIGHT>
413.5563

> <EXACT_MASS>
413.279075389

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.991201307067859

> <JCHEM_AVERAGE_POLARIZABILITY>
48.093212898805064

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
1.7713343223333327

> <ALOGPS_LOGS>
-3.95

> <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>
11.48524949846588

> <JCHEM_POLAR_SURFACE_AREA>
111.31

> <JCHEM_REFRACTIVITY>
128.98469999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$