535
Mrv0541 02231214452D
27 29 0 0 1 0 999 V2000
3.7935 -0.6744 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
9.4318 -1.0832 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
5.9220 1.1511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0791 2.2132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5080 2.2132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9345 0.1585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2890 -2.2309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5080 0.5632 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9220 -0.8499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0863 -2.0190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.3961 -0.2411 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.7404 0.3542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5080 -0.2619 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3398 -0.2652 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3398 0.5665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7935 0.9757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0791 -0.2619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0791 0.5632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7935 1.8007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7194 -0.6380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 0.9757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3015 -1.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 0.5632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0989 -1.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7389 -1.5312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2199 -0.2859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6775 -0.8998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 17 1 0 0 0 0
2 25 1 0 0 0 0
2 26 1 0 0 0 0
3 15 2 0 0 0 0
4 19 1 0 0 0 0
5 19 2 0 0 0 0
6 20 2 0 0 0 0
7 10 1 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
14 9 1 1 0 0 0
9 20 1 0 0 0 0
10 22 2 0 0 0 0
11 24 1 0 0 0 0
11 26 2 0 0 0 0
12 26 1 0 0 0 0
13 14 1 0 0 0 0
13 27 1 6 0 0 0
14 15 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
17 18 1 0 0 0 0
18 21 1 0 0 0 0
20 22 1 0 0 0 0
21 23 2 0 0 0 0
22 24 1 0 0 0 0
24 25 2 0 0 0 0
M END
> <DATABASE_ID>
FDB009416
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@]12SCC(C=C)=C(N1C(=O)[C@H]2NC(=O)C(=N/O)\C1=CSC(N)=N1)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C14H13N5O5S2/c1-2-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-26-14(15)16-6/h2,4,8,12,24H,1,3H2,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8-,12-/m1/s1
> <INCHI_KEY>
RTXOFQZKPXMALH-GHXIOONMSA-N
> <FORMULA>
C14H13N5O5S2
> <MOLECULAR_WEIGHT>
395.414
> <EXACT_MASS>
395.035809931
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_AVERAGE_POLARIZABILITY>
36.120500243061215
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(N-hydroxyimino)acetamido]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
> <ALOGPS_LOGP>
0.02
> <JCHEM_LOGP>
-1.6689880985905483
> <ALOGPS_LOGS>
-3.65
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
3.199656742659656
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.743980558998465
> <JCHEM_PKA_STRONGEST_BASIC>
7.447509232164389
> <JCHEM_POLAR_SURFACE_AREA>
158.21
> <JCHEM_REFRACTIVITY>
94.3449
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
8.78e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
omnicef
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB009416
> <GENERIC_NAME>
Fd&c blue no. 2, calcium lake
$$$$