24963036
  -OEChem-10051720563D

 58 60  0     1  0  0  0  0  0999 V2000
    4.6226   -0.5423    0.1294 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3237   -0.9187    1.1640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6085   -0.3654   -0.8250 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3708    1.0161    0.3245 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5670   -0.7789    1.2557 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5022    0.7531    0.1953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8956    0.3610   -2.0271 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1149    0.9142    1.0561 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8924   -0.3229   -0.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5202    2.2942    0.9296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0147    2.8100   -0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287    2.2512   -0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6740    0.7114    0.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6483   -1.6469   -0.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0815    0.9096   -0.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0557   -1.4489   -1.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8362   -0.4138   -0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4096    0.1151    0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6987    0.4664   -0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7067   -0.1409    0.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4828   -1.8198    0.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8141   -1.2650    0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7171   -0.8199    1.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1487   -1.1959   -0.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9545   -0.3055    1.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3861   -0.6815   -1.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2890   -0.2363   -0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5793    0.3004   -0.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3143    0.6399    2.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7488    0.0515   -1.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1617    2.9431    1.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6140    2.2813    0.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5815    2.4026   -1.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0082    3.9008   -0.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7692    2.0532   -1.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1380    2.9268    0.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7260    0.3945    1.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1602    1.6781    0.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0889   -2.3459   -1.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6987   -2.1186    0.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6373    1.6011    0.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0219    1.3735   -1.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9943   -1.1250   -2.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5929   -2.4040   -1.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8141   -0.2453   -0.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0242   -0.8046    0.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0330    1.4453    0.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5251    0.4837   -1.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5871   -0.4923    2.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6097   -2.5020    1.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0288   -2.3990    0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4666   -0.8694    2.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4540   -1.5378   -1.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6182    0.0262    1.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6146   -0.6412   -2.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3412    0.7426    1.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3981    1.1228   -0.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8361    0.7631   -2.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 19  1  0  0  0  0
  2 18  2  0  0  0  0
  3 20  2  0  0  0  0
  4  8  1  0  0  0  0
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  4 18  1  0  0  0  0
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  5 21  1  0  0  0  0
  5 49  1  0  0  0  0
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  6 56  1  0  0  0  0
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  8 29  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 30  1  0  0  0  0
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 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07091

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(CCCN1C(=O)COC1CCCCC1)C(=O)NCC1=CC=C(C=C1)C(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C21H30N4O3/c22-20(23)16-10-8-15(9-11-16)13-24-21(27)18-7-4-12-25(18)19(26)14-28-17-5-2-1-3-6-17/h8-11,17-18H,1-7,12-14H2,(H3,22,23)(H,24,27)/t18-/m0/s1

> <INCHI_KEY>
IWPMQJKXKKKSEY-SFHVURJKSA-N

> <FORMULA>
C21H30N4O3

> <MOLECULAR_WEIGHT>
386.4879

> <EXACT_MASS>
386.231790846

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.999967111649066

> <JCHEM_AVERAGE_POLARIZABILITY>
43.05811561507892

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.24

> <JCHEM_LOGP>
1.1996248989999998

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.771752231423427

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.323497382124078

> <JCHEM_PKA_STRONGEST_BASIC>
11.483571357681026

> <JCHEM_POLAR_SURFACE_AREA>
108.51

> <JCHEM_REFRACTIVITY>
118.10180000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$