Mrv1572011171512242D          

 36 40  0  0  0  0            999 V2000
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    2.9167   -0.2839    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0868   -1.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0868   -0.2839    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7029   -1.3613    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6980   -0.0267    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1883   -0.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6503   -0.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3637    0.1334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7764   -0.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0630    0.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6932   -2.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4899    0.1286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5044   -1.6961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6301   -0.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6503   -1.1089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7764   -1.1089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2082   -0.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4066   -2.6037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9167    0.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0630    0.9536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6301   -1.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9749   -2.5892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9167   -1.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2033   -1.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9017   -0.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7717    1.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  3  1  0  0  0  0
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  8  9  1  0  0  0  0
  4  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11  8  1  0  0  0  0
  5 12  1  6  0  0  0
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  4  2  1  0  0  0  0
  6  7  1  0  0  0  0
 35 34  2  0  0  0  0
 24 22  1  0  0  0  0
 30 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09319

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C(=O)OC1=CC2=C(CCC2)C=C1)C1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H26N2O6S/c1-26(2)20(24(31)32)28-22(30)19(23(28)35-26)27-21(29)18(15-7-4-3-5-8-15)25(33)34-17-12-11-14-9-6-10-16(14)13-17/h3-5,7-8,11-13,18-20,23H,6,9-10H2,1-2H3,(H,27,29)(H,31,32)/t18?,19-,20+,23-/m1/s1

> <INCHI_KEY>
JIRBAUWICKGBFE-MNRDOXJOSA-N

> <FORMULA>
C26H26N2O6S

> <MOLECULAR_WEIGHT>
494.56

> <EXACT_MASS>
494.151157739

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
50.51858354400578

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5R,6R)-6-[3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxo-2-phenylpropanamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
3.626894876

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.878601465529941

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2879058497253695

> <JCHEM_PKA_STRONGEST_BASIC>
-6.290352934696614

> <JCHEM_POLAR_SURFACE_AREA>
113.01000000000002

> <JCHEM_REFRACTIVITY>
128.2474

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.91e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carbenicillin indanyl

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09319

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Carindacillin

> <SYNONYMS>
6β-{2-[(2,3-dihydro-1H-inden-5-yloxy)carbonyl]-2-phenylacetamido}-2,2-dimethylpenam-3α-carboxylic acid; Carbenicillin indanyl; Carindacilina; Carindacillin; Carindacilline; Carindacillinum; Indanyl carbenicillin

> <PRODUCTS>
Geocillin

> <SALTS>
Carbenicillin indanyl sodium

$$$$