Mrv0541 02231217542D          

 32 32  0  0  1  0            999 V2000
   -0.3615    0.4659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0337    1.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5254    1.8854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7859    1.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1137    2.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9332    2.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2445    1.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7363    0.9391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5558    1.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8836    1.7908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0476    0.3713    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7197   -0.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9002   -0.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7528   -1.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8671    0.4659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3588   -0.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0310   -0.9536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1784   -0.1019    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6701   -0.7643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4897   -0.6697    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5843   -1.4893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3950    0.1499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3092   -0.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8010   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6205   -1.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    0.6552    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3258    0.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0145    1.3176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0972    0.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2776    0.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 20 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  1  0  0  0
  7 31  1  0  0  0  0
 31 32  2  0  0  0  0
  4 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04767

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCS(=O)(=O)N[C@H]([C@H](C)O)C(=O)N[C@@H](CCSC)C(=O)NCC1=CC=C(C=C1)C(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C20H33N5O5S2/c1-4-11-32(29,30)25-17(13(2)26)20(28)24-16(9-10-31-3)19(27)23-12-14-5-7-15(8-6-14)18(21)22/h5-8,13,16-17,25-26H,4,9-12H2,1-3H3,(H3,21,22)(H,23,27)(H,24,28)/t13-,16-,17+/m0/s1

> <INCHI_KEY>
AIIJKVORRBMJHS-RRQGHBQHSA-N

> <FORMULA>
C20H33N5O5S2

> <MOLECULAR_WEIGHT>
487.637

> <EXACT_MASS>
487.192310571

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9748098056229626

> <JCHEM_AVERAGE_POLARIZABILITY>
51.28167992694827

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S)-N-[(1S)-1-{[(4-carbamimidoylphenyl)methyl]carbamoyl}-3-(methylsulfanyl)propyl]-3-hydroxy-2-(propane-1-sulfonamido)butanamide

> <ALOGPS_LOGP>
-0.10

> <JCHEM_LOGP>
-0.9754861093207128

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.140789311244065

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.58860349612607

> <JCHEM_PKA_STRONGEST_BASIC>
11.37395538817264

> <JCHEM_POLAR_SURFACE_AREA>
174.46999999999997

> <JCHEM_REFRACTIVITY>
136.29109999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04767

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[1-(4-CARBAMIMIDOYL-BENZYLCARBAMOYL)-3-METHYLSULFANYL-PROPYL]-3-HYDROXY-2-PROPOXYAMINO-BUTYRAMID

$$$$