Mrv1718008161817052D          
 
 37 40  0  0  1  0            999 V2000
   14.6027  -10.7254    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6027  -11.5092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3451  -11.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0463  -11.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0463  -10.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3451  -10.3129    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.7777  -10.7254    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7777  -11.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0765  -10.3129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3752  -10.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3752  -11.5092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0765  -11.9216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6740  -10.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7476  -11.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9315  -10.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6027   -9.9004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2715  -10.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6115  -10.7254    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.8590  -11.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6840  -11.5504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6740   -9.4467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3451  -12.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0463  -13.2004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6027  -13.1591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4488  -11.5504    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.1501  -11.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3641  -12.2103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1501  -12.7879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8513  -13.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5938  -12.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5938  -11.9629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8513  -11.5504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8513  -14.0254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2950  -13.2004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8513  -10.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3854   -9.0281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3854   -8.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  2  0  0  0  0
 10 13  1  0  0  0  0
  4 14  1  0  0  0  0
 13 15  1  0  0  0  0
  1 16  1  6  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 13 21  2  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 14 25  1  0  0  0  0
 25 26  1  0  0  0  0
 19 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 26 32  1  0  0  0  0
 29 33  2  0  0  0  0
 30 34  2  0  0  0  0
 32 35  1  0  0  0  0
 21 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01212

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12SCC(CSC3=NC(=O)C(=O)NN3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32)/b24-8-/t9-,15-/m1/s1

> <INCHI_KEY>
VAAUVRVFOQPIGI-SPQHTLEESA-N

> <FORMULA>
C18H18N8O7S3

> <MOLECULAR_WEIGHT>
554.58

> <EXACT_MASS>
554.04605704

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
51.468322413988716

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-{[(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
-0.01

> <JCHEM_LOGP>
-1.8723451840823813

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.9288180011906055

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6999758241057554

> <JCHEM_PKA_STRONGEST_BASIC>
3.360305329481143

> <JCHEM_POLAR_SURFACE_AREA>
208.98000000000002

> <JCHEM_REFRACTIVITY>
128.46669999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ceftriaxone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01212

> <SECONDARY_ACCESSION_NUMBERS>
APRD00395

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ceftriaxone

> <SYNONYMS>
Ceftriaxona; Ceftriaxone; Ceftriaxonum; Rocephin

> <PRODUCTS>
Ceftriaxone; Ceftriaxone Injection, USP; Ceftriaxone Sodium; Ceftriaxone Sodium for Injection; Ceftriaxone Sodium for Injection BP; Ceftriaxone and Dextrose; Ceftriaxone for Injection; Ceftriaxone for Injection USP; Easy-Ceft 1g; Rocephin; Rocephin Inj 10gm/vial; Rocephin Pws 1gm/vial; Rocephin Pws 2gm/vial; Rocephin Pws Inj 0.25gm/vial; Rocephin Pws Inj 1gm/vial; Sandoz Ceftriaxone

> <INTERNATIONAL_BRANDS>
Acantex; Biotrakson; Rocephine

> <SALTS>
Ceftriaxone sodium

$$$$