KSA
  Mrv0541 02231216002D          

 36 43  0  0  0  0            999 V2000
    0.9430   -3.1948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2821   -2.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4760   -3.0265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1369   -2.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3792   -1.8817    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1825   -2.0698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6740   -1.0533    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0554   -0.9714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4628   -1.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8964   -0.1921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3710    0.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4792    0.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0026   -0.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7812   -1.0526    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4900   -1.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7728    0.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5165   -0.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1977    0.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1351    1.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3915    1.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7103    0.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9009    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4578    1.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7093    2.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4928    2.9723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3672    1.9247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6255    2.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0398    3.1960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8025    1.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6133    0.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6767    0.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   -0.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2939    1.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0380    1.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1014    0.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3397   -1.2227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  5  2  1  1  0  0  0
  3  4  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  1  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  2  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  1  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  2  0  0  0  0
 24 28  1  0  0  0  0
 26 27  1  0  0  0  0
 26 29  2  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 33  1  0  0  0  0
 31 32  1  0  0  0  0
 32 35  2  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02152

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12C[C@](O)(C(=O)OC)[C@](C)(O1)N1C3=C(C=CC=C3)C3=C4CNC(=O)C4=C4C5=CC=CC=C5N2C4=C13

> <INCHI_IDENTIFIER>
InChI=1S/C27H21N3O5/c1-26-27(33,25(32)34-2)11-18(35-26)29-16-9-5-3-7-13(16)20-21-15(12-28-24(21)31)19-14-8-4-6-10-17(14)30(26)23(19)22(20)29/h3-10,18,33H,11-12H2,1-2H3,(H,28,31)/t18-,26+,27+/m1/s1

> <INCHI_KEY>
KOZFSFOOLUUIGY-SOLYNIJKSA-N

> <FORMULA>
C27H21N3O5

> <MOLECULAR_WEIGHT>
467.4727

> <EXACT_MASS>
467.148120797

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00019361228714725475

> <JCHEM_AVERAGE_POLARIZABILITY>
48.95657487503713

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (15S,16R,18R)-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.1^{15,18}.0^{2,6}.0^{7,27}.0^{8,13}.0^{19,26}.0^{20,25}]octacosa-1,6,8(13),9,11,20,22,24,26-nonaene-16-carboxylate

> <ALOGPS_LOGP>
2.91

> <JCHEM_LOGP>
3.483207518999999

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.51562114357681

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.713662947543982

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4854353256785147

> <JCHEM_POLAR_SURFACE_AREA>
94.72

> <JCHEM_REFRACTIVITY>
126.11979999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02152

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01983

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
K-252a

$$$$