PGG
Mrv0541 02241214042D
23 23 0 0 0 0 999 V2000
-2.0795 -0.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8456 -0.3185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4938 0.1919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3759 1.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6099 1.3146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9616 0.8043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6652 -0.2164 0.0000 P 0 0 1 0 0 0 0 0 0 0 0 0
-1.4313 -0.5226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9714 0.5497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3590 -0.9825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1009 0.0898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7491 -0.4206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5151 -0.1144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1634 -0.6247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9294 -0.3185 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0455 -1.4412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5776 -0.8288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3437 -0.5226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9919 -1.0330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4616 0.2939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0241 1.5187 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
-4.7902 1.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9063 2.3353 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 6 1 0 0 0 0
1 8 1 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
4 21 1 0 0 0 0
5 6 2 0 0 0 0
7 8 1 6 0 0 0
7 9 1 1 0 0 0
7 10 2 0 0 0 0
7 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
14 15 1 0 0 0 0
14 16 2 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
M CHG 2 21 1 23 -1
M END
> <DATABASE_ID>
DB08394
> <DATABASE_NAME>
drugbank
> <SMILES>
OC(=O)CNC(=O)CCC[P@](O)(=O)OC1=CC=C(C=C1)[N+]([O-])=O
> <INCHI_IDENTIFIER>
InChI=1S/C12H15N2O8P/c15-11(13-8-12(16)17)2-1-7-23(20,21)22-10-5-3-9(4-6-10)14(18)19/h3-6H,1-2,7-8H2,(H,13,15)(H,16,17)(H,20,21)
> <INCHI_KEY>
InChIKey=WLNKGRQBMNPVSJ-UHFFFAOYSA-N
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_AVERAGE_POLARIZABILITY>
30.379953982204114
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_EXACT_MASS>
346.056601978
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_FORMULA>
C12H15N2O8P
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-{4-[hydroxy(4-nitrophenoxy)phosphoryl]butanamido}acetic acid
> <ALOGPS_LOGP>
0.12
> <JCHEM_LOGP>
-0.06611671933333299
> <ALOGPS_LOGS>
-3.30
> <JCHEM_MASS>
346.2299
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.676675023430947
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8095225893441569
> <JCHEM_PKA_STRONGEST_BASIC>
-1.2826335591153684
> <JCHEM_POLAR_SURFACE_AREA>
158.75
> <JCHEM_REFRACTIVITY>
77.22889999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.74e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
{4-[hydroxy(4-nitrophenoxy)phosphoryl]butanamido}acetic acid
> <JCHEM_VEBER_RULE>
0
> <DRUGBANK_ID>
DB08394
> <DRUG_GROUPS>
experimental
> <GENERIC_NAME>
PARA-NITROPHENYLPHOSPHONOBUTANOYL-GLYCINE
$$$$