Mrv0541 02241217112D
25 27 0 0 0 0 999 V2000
2.9513 -1.4553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2236 -1.6976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5765 -1.1317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8187 -0.3228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6277 -0.0813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1936 -0.6464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0025 -0.4846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6065 -0.8894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1724 -0.3228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1724 0.4846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6870 1.0505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7090 -0.5659 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.9813 -0.3228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9813 0.4846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7895 0.7276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0325 1.5358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7602 1.7789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3854 2.1024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8407 -0.5659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2748 0.0805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0025 0.4846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4440 0.0805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2016 -0.7277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7675 -1.2935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6057 -2.1024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 6 1 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
3 24 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
8 9 1 0 0 0 0
8 23 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
10 11 2 0 0 0 0
10 14 1 0 0 0 0
12 13 1 0 0 0 0
12 20 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 20 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
M END
> <DATABASE_ID>
FDB002369
> <DATABASE_NAME>
foodb
> <SMILES>
CC1(C)SC2C(NC(=O)C(N)C3=CC=C(O)C=C3)C(=O)N2C1C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)
> <INCHI_KEY>
LSQZJLSUYDQPKJ-UHFFFAOYSA-N
> <FORMULA>
C16H19N3O5S
> <MOLECULAR_WEIGHT>
365.404
> <EXACT_MASS>
365.104541423
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_AVERAGE_POLARIZABILITY>
35.21781686298238
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
6-[2-amino-2-(4-hydroxyphenyl)acetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
> <ALOGPS_LOGP>
0.75
> <JCHEM_LOGP>
-2.310176132597505
> <ALOGPS_LOGS>
-2.58
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.479773257626581
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.23146046520975
> <JCHEM_PKA_STRONGEST_BASIC>
7.429732430412562
> <JCHEM_POLAR_SURFACE_AREA>
132.96
> <JCHEM_REFRACTIVITY>
89.50439999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
9.58e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
amoxil
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB002369
> <GENERIC_NAME>
Amoxycillin
$$$$