1000
  Mrv0541 02231215102D          

 24 26  0  0  1  0            999 V2000
    6.2365    0.4594    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0378   -1.2085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9394   -2.2733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3108   -0.2415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2984   -1.8317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4519   -0.6206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0378    0.7924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1838    0.4902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4519    0.2044    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6200    0.2078    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2365   -0.8755    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7214   -0.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200   -0.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6583    1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3888   -0.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3888    0.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2429    1.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8619    1.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2405    0.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4914   -1.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0311    2.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346    2.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3499    0.8565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 13  2  0  0  0  0
  3 20  1  0  0  0  0
  4 19  2  0  0  0  0
  5 20  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
 10  7  1  1  0  0  0
  7 19  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  6  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  6  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01000

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1(N)CCCCC1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H23N3O4S/c1-14(2)9(12(20)21)18-10(19)8(11(18)23-14)17-13(22)15(16)6-4-3-5-7-15/h8-9,11H,3-7,16H2,1-2H3,(H,17,22)(H,20,21)/t8-,9+,11-/m1/s1

> <INCHI_KEY>
HGBLNBBNRORJKI-WCABBAIRSA-N

> <FORMULA>
C15H23N3O4S

> <MOLECULAR_WEIGHT>
341.426

> <EXACT_MASS>
341.140926929

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.03385838250010742

> <JCHEM_AVERAGE_POLARIZABILITY>
34.89102535036092

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.56

> <JCHEM_LOGP>
-1.9145717180744428

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.077202392830863

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.304205732178044

> <JCHEM_PKA_STRONGEST_BASIC>
8.450183681449174

> <JCHEM_POLAR_SURFACE_AREA>
112.72999999999999

> <JCHEM_REFRACTIVITY>
84.2196

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01000

> <SECONDARY_ACCESSION_NUMBERS>
APRD00892

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Cyclacillin

> <SYNONYMS>
(1-aminocyclohexyl)penicillin; (2S,5R,6R)-6-{[(1-aminocyclohexyl)carbonyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid; 6-(1-aminocyclohexanecarboxamido)penicillanic acid; 6-(1-aminocyclohexylcarboxamido)penicillanic acid; Ciclacilina; Ciclacillin; Ciclacilline; Ciclacillinum; Cyclacillin

> <INTERNATIONAL_BRANDS>
Bastcillin; Calthor; Citosarin; Cyclapen; Cyclapen-W; Syngacillin; Ultracillin; Vastcillin; Vipicil; Wybital; Wyvital

$$$$