1602
Mrv0541 02231215352D
33 35 0 0 1 0 999 V2000
7.6202 2.5306 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
5.4215 0.8626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3231 -0.2020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6820 0.2396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4090 1.8553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0259 -1.5998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7288 -2.9975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0879 -2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8355 1.4506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4215 2.8637 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2572 4.0328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8355 2.2756 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1050 1.8631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6202 1.1957 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0037 2.2791 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0037 1.4472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7725 2.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7725 1.3783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8751 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6242 2.6517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0420 3.2363 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5780 -0.9866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2447 3.0244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3849 -1.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0295 2.2280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6625 3.6090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2322 2.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8652 3.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2809 -2.3844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 2.6007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9838 -3.7821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4317 -4.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7336 2.9278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 16 2 0 0 0 0
3 19 1 0 0 0 0
3 22 1 0 0 0 0
4 19 2 0 0 0 0
5 20 2 0 0 0 0
6 22 1 0 0 0 0
6 29 1 0 0 0 0
7 29 1 0 0 0 0
7 31 1 0 0 0 0
8 29 2 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 16 1 0 0 0 0
15 10 1 1 0 0 0
10 20 1 0 0 0 0
21 11 1 1 0 0 0
12 15 1 0 0 0 0
12 33 1 6 0 0 0
13 14 1 0 0 0 0
13 17 1 0 0 0 0
13 18 1 0 0 0 0
14 19 1 6 0 0 0
15 16 1 0 0 0 0
20 21 1 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
23 25 2 0 0 0 0
23 26 1 0 0 0 0
25 27 1 0 0 0 0
26 28 2 0 0 0 0
27 30 2 0 0 0 0
28 30 1 0 0 0 0
31 32 1 0 0 0 0
M END
> <DATABASE_ID>
DB01602
> <DATABASE_NAME>
drugbank
> <SMILES>
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(=O)OC(C)OC(=O)OCC
> <INCHI_IDENTIFIER>
InChI=1S/C21H27N3O7S/c1-5-29-20(28)31-11(2)30-19(27)15-21(3,4)32-18-14(17(26)24(15)18)23-16(25)13(22)12-9-7-6-8-10-12/h6-11,13-15,18H,5,22H2,1-4H3,(H,23,25)/t11?,13-,14-,15+,18-/m1/s1
> <INCHI_KEY>
InChIKey=PFOLLRNADZZWEX-FFGRCDKISA-N
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_AVERAGE_POLARIZABILITY>
46.804522691634816
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_EXACT_MASS>
465.156970923
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_FORMULA>
C21H27N3O7S
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
1-[(ethoxycarbonyl)oxy]ethyl (2S,5R,6R)-6-[(2R)-2-amino-2-phenylacetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
> <ALOGPS_LOGP>
1.17
> <JCHEM_LOGP>
1.471288066666666
> <ALOGPS_LOGS>
-3.58
> <JCHEM_MASS>
465.52
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
14.348872411368657
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.72011839374805
> <JCHEM_PKA_STRONGEST_BASIC>
7.438310344205282
> <JCHEM_POLAR_SURFACE_AREA>
137.26
> <JCHEM_REFRACTIVITY>
113.76040000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.23e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
bacampicillin
> <JCHEM_VEBER_RULE>
0
> <DRUGBANK_ID>
DB01602
> <DRUG_GROUPS>
approved
> <GENERIC_NAME>
Bacampicillin
> <BRANDS>
Ambaxin; BacaciI; Bamaxin; Penglobe; Spectrobid
> <SALTS>
Bacampicillin Hydrochloride
$$$$