21743
  -OEChem-03181911483D

 49 52  0     1  0  0  0  0  0999 V2000
   -0.3199   -2.0123   -0.6248 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7884   -0.6506   -0.5090 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3372    1.3385    1.8914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    3.0311   -0.4248 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0577    2.8540    1.3188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7629   -0.6696    1.9658 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0372   -0.3206    1.1581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5685    0.1646    0.8697 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0548   -1.6228    0.7170 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6658    0.5736   -0.9563 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.9671   -1.8890   -0.5133 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5091   -1.2768    1.0149 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9497   -1.1818    1.5668 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7222    0.3583    1.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    0.9069    0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2619    0.3263   -0.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2650   -1.1636   -0.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3416    1.0672   -1.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3315    2.4211    0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3870   -1.3238    0.9944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3592   -1.8695   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1987   -0.4479   -1.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2771    1.1698    0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0966   -0.7240   -0.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4470   -0.9333   -1.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5275    0.7262    0.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1150   -0.3369   -0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5721    0.3089   -1.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5914    1.2013   -1.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4247   -0.8236    0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8440    0.7983   -1.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2305   -1.6009    1.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0460   -1.5818    2.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0434   -1.6766   -0.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4536   -1.3141   -2.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8520   -2.1714   -0.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2322    0.9226   -2.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3279    2.1502   -1.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8375   -2.4382   -0.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0280   -2.5681    0.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6475   -0.8570   -2.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7674    1.9910    0.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8352   -1.7582   -1.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0182    1.2158    1.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5173    0.4344   -1.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4147    2.0934   -2.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8774   -2.2521   -0.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5357   -2.3582   -1.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 17  1  0  0  0  0
  2 24  1  0  0  0  0
  2 31  1  0  0  0  0
  3 14  2  0  0  0  0
  4 19  1  0  0  0  0
  5 19  2  0  0  0  0
  6 20  2  0  0  0  0
  7 30  2  0  0  0  0
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 23 26  2  0  0  0  0
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 27 30  1  0  0  0  0
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 29 31  2  0  0  0  0
 29 46  1  0  0  0  0
 31 47  1  0  0  0  0
M  CHG  2   4  -1  10   1
M  END
> <DATABASE_ID>
DB11385

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FMZXNVLFJHCSAF-DNVCBOLYSA-N/SDF?record_type=3d

> <SMILES>
[H][C@]12SCC(C[N+]3=CC=C(C=C3)C(N)=O)=C(N1C(=O)[C@H]2NC(=O)CC1=CC=CS1)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H18N4O5S2/c21-17(26)11-3-5-23(6-4-11)9-12-10-31-19-15(18(27)24(19)16(12)20(28)29)22-14(25)8-13-2-1-7-30-13/h1-7,15,19H,8-10H2,(H3-,21,22,25,26,28,29)/t15-,19-/m1/s1

> <INCHI_KEY>
FMZXNVLFJHCSAF-DNVCBOLYSA-N

> <FORMULA>
C20H18N4O5S2

> <MOLECULAR_WEIGHT>
458.51

> <EXACT_MASS>
458.071862044

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
42.47487647760498

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-carbamoyl-1-{[(6R,7R)-2-carboxylato-8-oxo-7-[2-(thiophen-2-yl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}pyridin-1-ium

> <ALOGPS_LOGP>
-1.23

> <JCHEM_LOGP>
-4.243430111471744

> <ALOGPS_LOGS>
-5.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.250555387995556

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.894101232453774

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8549277432533661

> <JCHEM_POLAR_SURFACE_AREA>
136.51

> <JCHEM_REFRACTIVITY>
126.35319999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tin(4+) (5R,26S)-4-(ethoxycarbonyl)-5,11,16,21-tetraethyl-12,17,22,26-tetramethyl-7,23,24,25-tetraazahexacyclo[18.2.1.1^{5,8}.1^{10,13}.1^{15,18}.0^{2,6}]hexacosa-1(23),2(6),3,8,10(25),11,13,15,17,19,21-undecaene-7,24-diide chloride

> <JCHEM_VEBER_RULE>
0

$$$$