Mrv0541 02231217512D          

 44 45  0  0  1  0            999 V2000
    4.7902   -1.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5601   -1.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2017   -1.0474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9717   -1.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1000   -2.1587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6133   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3832   -1.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0248   -0.6028    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8965    0.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1266    0.5085    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4342    0.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7936    0.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0899    1.3495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9138    1.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4335    1.9462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7948   -0.8992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4364   -0.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3080    0.4344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2063   -0.6769    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3346   -1.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6930   -2.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8213   -2.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9231   -1.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8479   -0.1583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6179   -0.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7462   -1.2696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2595    0.0640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0294   -0.2324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6710    0.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5427    1.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4410   -0.0101    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5693   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0826    0.5085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8525    0.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4941    0.7307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9808   -0.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7156   -0.9780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5858   -1.7928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7708   -1.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3956   -2.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3969   -1.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1311    0.8789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7728    1.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3612    1.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  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
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
  8 16  1  6  0  0  0
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 17 18  2  0  0  0  0
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 21 23  1  0  0  0  0
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 31 32  1  1  0  0  0
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 37 38  1  0  0  0  0
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 39 41  2  0  0  0  0
 36 41  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB04710

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC(=O)\C=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)C1=NOC(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H46N6O8/c1-8-43-24(37)10-9-21(15-20-11-12-31-27(20)39)33-28(40)22(13-16(2)3)34-30(42)25(17(4)5)35-26(38)19(7)32-29(41)23-14-18(6)44-36-23/h9-10,14,16-17,19-22,25H,8,11-13,15H2,1-7H3,(H,31,39)(H,32,41)(H,33,40)(H,34,42)(H,35,38)/b10-9+/t19-,20-,21+,22-,25-/m0/s1

> <INCHI_KEY>
LIVSSCDUYUOZEL-GLXPMXKMSA-N

> <FORMULA>
C30H46N6O8

> <MOLECULAR_WEIGHT>
618.7216

> <EXACT_MASS>
618.337712478

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.6992044774887718e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
65.69573109081034

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl (2E,4S)-4-[(2S)-4-methyl-2-[(2S)-3-methyl-2-[(2S)-2-[(5-methyl-1,2-oxazol-3-yl)formamido]propanamido]butanamido]pentanamido]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

> <ALOGPS_LOGP>
1.35

> <JCHEM_LOGP>
0.9726023203333336

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.430025880094774

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.707799918678102

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2224238301993047

> <JCHEM_POLAR_SURFACE_AREA>
197.82999999999998

> <JCHEM_REFRACTIVITY>
161.5812

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04710

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(E)-(S)-4-[(S)-4-METHYL-2-((S)-3-METHYL-2{(S)-2-[(5-METHYL-ISOXAZOLE-3- CARBONYL)-AMINO]-PROPIONYLAMINO}-BUTYRYLAMINO)-PENTANOYLAMINO]-5-((S)-2- OXO-PYRROLIDIN-3-YL)-PENT-2-ENOIC ACID ETHYL ESTER

$$$$