2629-55-2.mol
  Mrv0541 07221312512D          

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M  END
> <DATABASE_ID>
DBMET00952

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(C[C@@](O)(CC2=C(O)C3=C(C(O)=C12)C(=O)C1=C(C=CC=C1OC)C3=O)C(=O)CO)O[C@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C29H28F3NO12/c1-10-22(36)13(33-27(41)29(30,31)32)6-17(44-10)45-15-8-28(42,16(35)9-34)7-12-19(15)26(40)21-20(24(12)38)23(37)11-4-3-5-14(43-2)18(11)25(21)39/h3-5,10,13,15,17,22,34,36,38,40,42H,6-9H2,1-2H3,(H,33,41)/t10-,13-,15-,17-,22+,28-/m0/s1

> <INCHI_KEY>
RQIOYWADAKTIJC-XUKKXQNXSA-N

> <FORMULA>
C29H28F3NO12

> <MOLECULAR_WEIGHT>
639.5273

> <EXACT_MASS>
639.15635998

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.6681319329673149

> <JCHEM_AVERAGE_POLARIZABILITY>
59.174795942954184

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2,2-trifluoro-N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-{[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl]oxy}oxan-4-yl]acetamide

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
2.455348534333333

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.193251636683927

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.862296646713998

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3298697473547985

> <JCHEM_POLAR_SURFACE_AREA>
209.14999999999998

> <JCHEM_REFRACTIVITY>
145.0477

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.93e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00952

> <NAME>
N-trifluoroacetyladriamycin

> <UNII>
ITA96UBK4T

$$$$