74M
  Mrv0541 02241213172D          

 33 34  0  0  0  0            999 V2000
   -2.2434   -0.8073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2434    0.0177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5290   -0.3948    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7040   -0.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2915   -1.1092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2915    0.3197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5335    0.3197    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9460    1.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5335    1.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9460   -0.3948    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7710   -0.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5335   -1.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1835   -1.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7710    1.0342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2560    1.7016    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0010    2.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1940    2.6578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0406    1.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0406    0.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2560    0.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5530    3.0993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2981    3.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4809   -1.5217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8934   -2.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7184   -2.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1309   -2.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6559   -1.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2434   -2.2362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8075   -0.6561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3778   -0.9588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2416    0.8254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2380    0.1109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6792    1.7930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 27  1  1  0  0  0
  1 29  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3 30  1  1  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 31  1  1  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  1  0  0  0
 10 32  1  1  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  6  0  0  0
 15 18  1  0  0  0  0
 15 33  1  1  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07223

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](C)(CC)[C@]([H])(NC(=O)[C@@]1([H])O[C@]1([H])C(=O)NCCC)C(=O)N1CCC[C@@]1([H])C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C19H31N3O6/c1-5-9-20-16(23)14-15(28-14)17(24)21-13(11(3)6-2)18(25)22-10-7-8-12(22)19(26)27-4/h11-15H,5-10H2,1-4H3,(H,20,23)(H,21,24)/t11-,12-,13-,14-,15-/m0/s1

> <INCHI_KEY>
XGWSRLSPWIEMLQ-YTFOTSKYSA-N

> <FORMULA>
C19H31N3O6

> <MOLECULAR_WEIGHT>
397.4659

> <EXACT_MASS>
397.221285739

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-6.40086395934283e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
41.921387201088606

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2S)-1-[(2S,3S)-3-methyl-2-{[(2S,3S)-3-(propylcarbamoyl)oxiran-2-yl]formamido}pentanoyl]pyrrolidine-2-carboxylate

> <ALOGPS_LOGP>
0.76

> <JCHEM_LOGP>
0.3065530106666668

> <ALOGPS_LOGS>
-2.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.266427752112042

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.197760012931646

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3290237688139825

> <JCHEM_POLAR_SURFACE_AREA>
117.34

> <JCHEM_REFRACTIVITY>
99.34439999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.90e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07223

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
CA-074 methyl ester

> <SYNONYMS>
(S)-methyl 1-((2S,3S)-3-methyl-2-((2S,3S)-3-(propylcarbamoyl)oxirane-2-carboxamido)pentanoyl)pyrrolidine-2-carboxylate; CA 074 Me ester; CA 074 methyl ester; L-Proline, 1-[N-[[3-[(propylamino)carbonyl]oxiranyl]carbonyl]-L-isoleucyl]-, methyl ester, (2S-trans)-; L-Proline, N-[[(2S,3S)-3-[(propylamino)carbonyl]oxiranyl]carbonyl]-L-isoleucyl-, methyl ester; Methyl (2S)-1-[(2S,3S)-3-methyl-2-[[(2S,3S)-3-(propylcarbamoyl)oxirane-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylate; Methyl N-({(2s,3s)-3-[(propylamino)carbonyl]oxiran-2-Yl}carbonyl)-L-isoleucyl-L-prolinate

$$$$