Mrv0541 02241214422D
34 37 0 0 0 0 999 V2000
-1.6594 -2.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8213 -1.4971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6304 -1.1732 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7117 -0.2828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6020 -0.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3304 -0.4448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9782 0.0410 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.7400 0.4448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9019 -0.2828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2541 -0.6881 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6070 -0.2022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6070 0.6873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2541 1.1732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9259 0.7688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7349 0.7688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2208 1.4971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2018 0.6873 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2018 -0.2022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8497 -0.6067 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.6586 -0.2022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1205 2.3069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6303 -0.8501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1968 -0.2022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1162 0.6067 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2.3878 1.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6586 0.6873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8497 1.0926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8497 1.9016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6586 2.3069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9252 -0.6067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6543 -0.2828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2208 -0.9307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8155 -1.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0066 -1.4165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 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 9 1 0 0 0 0
5 6 2 0 0 0 0
5 14 1 0 0 0 0
6 7 1 0 0 0 0
7 15 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 18 1 0 0 0 0
12 13 2 0 0 0 0
12 17 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
17 18 1 0 0 0 0
17 27 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 26 1 0 0 0 0
21 28 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
23 30 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
30 31 1 0 0 0 0
30 34 2 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
33 34 1 0 0 0 0
M END
> <DATABASE_ID>
FDB011593
> <DATABASE_NAME>
foodb
> <SMILES>
CO\N=C(/C(=O)NC1C2SCC(CSC(=O)C3=CC=CO3)=C(N2C1=O)C(O)=O)C1=CSC(N)=N1
> <INCHI_IDENTIFIER>
InChI=1S/C19H17N5O7S3/c1-30-23-11(9-7-34-19(20)21-9)14(25)22-12-15(26)24-13(17(27)28)8(5-32-16(12)24)6-33-18(29)10-3-2-4-31-10/h2-4,7,12,16H,5-6H2,1H3,(H2,20,21)(H,22,25)(H,27,28)/b23-11-
> <INCHI_KEY>
ZBHXIWJRIFEVQY-KSEXSDGBSA-N
> <FORMULA>
C19H17N5O7S3
> <MOLECULAR_WEIGHT>
523.563
> <EXACT_MASS>
523.029009993
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_AVERAGE_POLARIZABILITY>
50.34732367770211
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-[(furan-2-carbonylsulfanyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
> <ALOGPS_LOGP>
1.22
> <JCHEM_LOGP>
0.22351334994657637
> <ALOGPS_LOGS>
-3.70
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
10.756716868371623
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.833695164975046
> <JCHEM_PKA_STRONGEST_BASIC>
4.190835794843387
> <JCHEM_POLAR_SURFACE_AREA>
177.41999999999996
> <JCHEM_REFRACTIVITY>
124.51459999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.05e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-[(furan-2-carbonylsulfanyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB011593
> <GENERIC_NAME>
Ceftiofur
$$$$