Mrv1652305041817312D          

 29 31  0  0  0  0            999 V2000
10001.4804 9998.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7666 9997.9369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.1963 9997.9369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.938710000.4126    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.9387 9999.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3551 9999.0037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.224110000.8252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.509410000.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.794810000.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.080210000.4126    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5094 9999.5872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.9081 9999.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.6219 9999.5872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.3378 9999.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.0536 9999.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.3378 9998.3505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.764610001.2377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9996.364710001.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.650310002.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.935710001.6502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9994.935710000.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.650210000.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.364710000.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.479710000.8252    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
10000.765210000.4127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.7652 9999.5876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10001.4797 9999.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.1942 9999.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.194210000.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  4  7  1  1  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  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
 18 19  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 24 25  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 28 12  1  0  0  0  0
 25 17  1  6  0  0  0
  1 27  1  0  0  0  0
 10 23  1  0  0  0  0
 25  4  1  0  0  0  0
  4  5  1  0  0  0  0
 26  5  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM022243

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CSC1=CC=NC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H17N3O6S2/c1-9(21)26-6-10-7-28-16-13(15(23)20(16)14(10)17(24)25)19-12(22)8-27-11-2-4-18-5-3-11/h2-5,13,16H,6-8H2,1H3,(H,19,22)(H,24,25)/t13-,16-/m1/s1

> <INCHI_KEY>
UQLLWWBDSUHNEB-CZUORRHYSA-N

> <FORMULA>
C17H17N3O6S2

> <MOLECULAR_WEIGHT>
423.463

> <EXACT_MASS>
423.055876671

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
40.62512857543864

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7R)-3-[(acetyloxy)methyl]-8-oxo-7-[2-(pyridin-4-ylsulfanyl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
0.18

> <JCHEM_LOGP>
-2.001103457744709

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.539261443316581

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5406870467118727

> <JCHEM_PKA_STRONGEST_BASIC>
4.999447525217403

> <JCHEM_POLAR_SURFACE_AREA>
125.9

> <JCHEM_REFRACTIVITY>
102.4307

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
CEPR

> <JCHEM_VEBER_RULE>
0

> <NAME>
Cephapirin

> <CAS>
21593-23-7

> <SYNONYMS>
Cefapirin

$$$$