Mrv1652304032019072D
27 28 0 0 0 0 999 V2000
1.1048 -1.6516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1048 -3.3016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8193 -2.0641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1837 -3.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3990 -3.7252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7968 -4.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4068 -6.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2275 -4.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6252 -4.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1519 -5.8490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2318 -6.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6691 -5.8912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8193 -2.8891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8406 -5.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8845 -6.1461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8193 -5.3641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5338 -3.3016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8193 -4.5391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2714 -5.5941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2482 -2.8891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7129 -6.9531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5338 -4.1266 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4867 -5.8490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1048 -4.1266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4429 -4.7871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9627 -3.3016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2482 -2.0641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
5 4 2 0 0 0 0
6 4 1 0 0 0 0
8 5 1 0 0 0 0
9 6 2 0 0 0 0
10 7 1 0 0 0 0
11 7 1 0 0 0 0
13 2 1 0 0 0 0
13 3 1 0 0 0 0
14 8 2 0 0 0 0
14 9 1 0 0 0 0
14 12 1 0 0 0 0
15 12 1 0 0 0 0
16 10 1 0 0 0 0
17 13 1 0 0 0 0
18 16 1 0 0 0 0
19 15 1 0 0 0 0
20 17 1 0 0 0 0
21 15 1 0 0 0 0
22 17 1 4 0 0 0
22 18 2 0 0 0 0
23 11 1 0 0 0 0
23 16 1 0 0 0 0
23 19 1 0 0 0 0
24 18 1 0 0 0 0
25 19 2 0 0 0 0
26 20 2 0 0 0 0
27 20 1 0 0 0 0
M END
> <DATABASE_ID>
FDB098397
> <DATABASE_NAME>
foodb
> <SMILES>
CCC(C)C(N=C(O)C1CCCN1C(=O)C(N)CC1=CC=CC=C1)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C20H29N3O4/c1-3-13(2)17(20(26)27)22-18(24)16-10-7-11-23(16)19(25)15(21)12-14-8-5-4-6-9-14/h4-6,8-9,13,15-17H,3,7,10-12,21H2,1-2H3,(H,22,24)(H,26,27)
> <INCHI_KEY>
FZBGMXYQPACKNC-UHFFFAOYSA-N
> <FORMULA>
C20H29N3O4
> <MOLECULAR_WEIGHT>
375.469
> <EXACT_MASS>
375.215806426
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
56
> <JCHEM_AVERAGE_POLARIZABILITY>
39.881624378454504
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-({[1-(2-amino-3-phenylpropanoyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)-3-methylpentanoic acid
> <ALOGPS_LOGP>
-0.47
> <JCHEM_LOGP>
-0.02328900036414265
> <ALOGPS_LOGS>
-3.48
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
4.835441401862493
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7328209072784326
> <JCHEM_PKA_STRONGEST_BASIC>
8.002784221311185
> <JCHEM_POLAR_SURFACE_AREA>
116.21999999999998
> <JCHEM_REFRACTIVITY>
101.51849999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.25e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-({[1-(2-amino-3-phenylpropanoyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)-3-methylpentanoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB098397
> <GENERIC_NAME>
Phe-Pro-Ile
$$$$