Mrv2104 05272313182D
22 22 0 0 0 0 999 V2000
0.1218 -0.2755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4611 1.3868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0035 1.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7537 0.2548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6962 1.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2650 -1.0880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5542 0.0552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8633 -0.7097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9914 0.7548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3670 -1.6183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6803 -0.8245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0466 2.3388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7571 1.1794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7571 0.3544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4922 -0.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1596 0.4648 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1596 1.2898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8515 0.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8947 -0.8084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4927 0.5347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9324 -1.5729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5676 -1.4799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4 1 1 0 0 0 0
5 2 1 0 0 0 0
5 3 1 0 0 0 0
5 4 1 0 0 0 0
6 1 1 0 0 0 0
7 4 1 0 0 0 0
8 7 1 0 0 0 0
9 2 1 0 0 0 0
9 7 1 0 0 0 0
10 6 2 0 0 0 0
11 8 2 0 0 0 0
3 12 1 0 0 0 0
3 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 1 6 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
6 21 1 0 0 0 0
8 22 1 0 0 0 0
M END
> <DATABASE_ID>
NP0341767
> <DATABASE_NAME>
NP-MRD
> <SMILES>
C[C@H](\C=C/C=C(/C)C1CNC(C1CC(O)=O)C(O)=O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h3-5,9-11,13,16H,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/b5-3-,8-4-/t9-,10?,11?,13?/s2
> <INCHI_KEY>
VZFRNCSOCOPNDB-ZGBUXAPJNA-N
> <FORMULA>
C15H21NO6
> <MOLECULAR_WEIGHT>
311.334
> <EXACT_MASS>
311.1368874
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
43
> <JCHEM_AVERAGE_POLARIZABILITY>
31.03398391859688
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4-[(2Z,4Z,6R)-6-carboxy-6-methylhexa-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid
> <JCHEM_LOGP>
-1.7909643388701357
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
4.215593274975397
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.682276677553546
> <JCHEM_PKA_STRONGEST_BASIC>
11.590344822229437
> <JCHEM_POLAR_SURFACE_AREA>
123.93
> <JCHEM_REFRACTIVITY>
79.03399999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
4-[(2Z,4Z,6R)-6-carboxy-6-methylhexa-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$