Mrv1909 12011922072D          

 42 46  0  0  0  0            999 V2000
    2.4390    1.3602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4390    0.5352    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7246    0.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7246    1.7726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0101    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2956    0.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4187    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1332    0.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1332    1.7726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8477    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5622    0.9477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2767    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9912    0.9477    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0774    1.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8843    1.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2969    1.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7448    0.6121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9163   -0.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2767   -0.2896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8477   -0.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1332   -0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1332   -1.5273    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4187   -0.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2956   -0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0101   -0.2896    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0101   -1.1147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7246   -0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4390   -0.2896    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4390   -1.1147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1535   -0.7023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8679   -0.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5824   -0.7023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8679    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5824    0.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5824    1.7726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2969    0.5352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1535    0.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1535    1.7726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1535   -1.5273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4390   -1.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8679   -1.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2956    1.7726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 19  2  0  0  0  0
 10 20  2  0  0  0  0
 21 20  1  0  0  0  0
 21 22  1  0  0  0  0
 23 21  2  0  0  0  0
  7 23  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
  5 25  1  0  0  0  0
 25 26  1  1  0  0  0
 27 25  1  0  0  0  0
 28 27  1  0  0  0  0
  2 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 31  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
  2 37  1  0  0  0  0
 37 33  1  0  0  0  0
 37 38  2  0  0  0  0
 30 39  1  1  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
  6 42  2  0  0  0  0
M  END
> <DATABASE_ID>
DB15040

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC3=C(F)C=C(NC(=O)[C@@H]4CCCN4C)C(O)=C3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2

> <INCHI_IDENTIFIER>
InChI=1S/C27H31FN4O8/c1-31(2)19-12-8-10-7-11-13(28)9-14(30-26(39)15-5-4-6-32(15)3)20(33)17(11)21(34)16(10)23(36)27(12,40)24(37)18(22(19)35)25(29)38/h9-10,12,15,19,33,35-36,40H,4-8H2,1-3H3,(H2,29,38)(H,30,39)/t10-,12-,15-,19-,27-/m0/s1

> <INCHI_KEY>
IXMIZHVJXGKPJI-HMFHYXQTSA-N

> <FORMULA>
C27H31FN4O8

> <MOLECULAR_WEIGHT>
558.563

> <EXACT_MASS>
558.212592137

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
55.7828499311107

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-[(5aR,6aS,7S,10aS)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,8,10a,11-tetrahydroxy-10,12-dioxo-5,5a,6,6a,7,10,10a,12-octahydrotetracen-2-yl]-1-methylpyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
0.17

> <JCHEM_LOGP>
-3.300302635566486

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.148520188903582

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.962556915533213

> <JCHEM_PKA_STRONGEST_BASIC>
8.998897609591825

> <JCHEM_POLAR_SURFACE_AREA>
193.73000000000002

> <JCHEM_REFRACTIVITY>
143.90629999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(5aR,6aS,7S,10aS)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,8,10a,11-tetrahydroxy-10,12-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-methylpyrrolidine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15040

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
TP-271

$$$$