CPX
  Mrv0541 02241213312D          

 35 38  0  0  0  0            999 V2000
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    2.3122   -3.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6447   -4.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5585   -3.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6317    1.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3462    0.6934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0607    1.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8143    0.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3664    1.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9539    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1469    1.9264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9172    0.6934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2028    1.1059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2028    1.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5117    2.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9172    2.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5117    0.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2262    1.1059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5117   -0.1316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1791   -0.6165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9242   -1.4011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0992   -1.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1557   -0.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4091   -2.0685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0736   -2.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2531   -2.9085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9638   -0.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2187   -1.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6667   -1.7593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7088    0.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4934    0.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7484   -0.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7085    1.3979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2705   -0.0397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5009   -1.3098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 33  1  6  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 27  1  6  0  0  0
 20 34  1  1  0  0  0
 21 22  1  0  0  0  0
 21 24  1  1  0  0  0
 21 35  1  6  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
 27 30  1  0  0  0  0
 27 32  1  0  0  0  0
 28 29  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07582

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](NC(=O)NC1CCCC1)(C(C)C)C(=O)N1CC[C@]([H])(NC(=O)C2CC2)[C@@]1([H])C1(CCC1)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H38N4O4/c1-15(2)19(27-23(32)25-17-6-3-4-7-17)22(31)28-13-10-18(26-21(30)16-8-9-16)20(28)24(14-29)11-5-12-24/h14-20H,3-13H2,1-2H3,(H,26,30)(H2,25,27,32)/t18-,19-,20-/m0/s1

> <INCHI_KEY>
GCDRFILPPBOJLM-UFYCRDLUSA-N

> <FORMULA>
C24H38N4O4

> <MOLECULAR_WEIGHT>
446.5829

> <EXACT_MASS>
446.289305724

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
7.544608511083267e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
49.19615879413196

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(2R,3S)-1-[(2S)-2-[(cyclopentylcarbamoyl)amino]-3-methylbutanoyl]-2-(1-formylcyclobutyl)pyrrolidin-3-yl]cyclopropanecarboxamide

> <ALOGPS_LOGP>
1.77

> <JCHEM_LOGP>
1.4587235136666672

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.398448128415389

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.664312428138137

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5722599154817045

> <JCHEM_POLAR_SURFACE_AREA>
107.60999999999999

> <JCHEM_REFRACTIVITY>
119.30139999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07582

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[(2R,3S)-1-((2S)-2-{[(CYCLOPENTYLAMINO)CARBONYL]AMINO}-3-METHYLBUTANOYL)-2-(1-FORMYL-1-CYCLOBUTYL)PYRROLIDINYL]CYCLOPROPANECARBOXAMIDE

$$$$