Mrv1572004221605172D          

 52 53  0  0  1  0            999 V2000
    0.1952   -3.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3472   -3.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9645    1.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6360   -2.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7528   -1.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3012   -0.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3272   -6.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9863   -3.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7951    0.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0506    0.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3631   -0.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5846   -2.9644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9578   -3.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9417   -4.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7366   -2.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3796   -1.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7489   -3.9010    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1746    0.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1383   -3.5672    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5439   -2.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7651   -2.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1707   -1.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7813   -1.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9696   -0.7428    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7327   -4.9373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9740   -2.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3311   -4.3693    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3634   -2.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1422   -1.6290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5763   -0.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1033   -2.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8891   -2.9377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3757   -3.1985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690   -0.9265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9902   -1.5942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1221   -4.6035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1545   -2.5308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7852    0.1098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4928   -3.2413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7850   -0.8681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9255   -5.7395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9280   -1.8802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9453    1.3918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1333   -0.5956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7689    0.7006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9205   -3.8034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5562   -3.0988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5400   -4.1352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3915   -1.3314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1344   -5.5053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5238   -5.1715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3262   -2.4332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  2  0  0  0  0
 10  9  1  0  0  0  0
 11  9  2  0  0  0  0
 12  8  1  0  0  0  0
 17  2  1  1  0  0  0
 17 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18  3  1  0  0  0  0
 18 10  2  0  0  0  0
 19  4  1  1  0  0  0
 19 15  1  0  0  0  0
 20  5  1  0  0  0  0
 20 15  2  0  0  0  0
 21 13  1  0  0  0  0
 22 16  2  0  0  0  0
 23 16  1  0  0  0  0
 24 11  1  0  0  0  0
 25 14  1  0  0  0  0
 26 21  2  0  0  0  0
 26 23  1  0  0  0  0
 27 19  1  0  0  0  0
 27 25  1  0  0  0  0
 28 21  1  0  0  0  0
 28 22  1  0  0  0  0
 29 20  1  0  0  0  0
 29 24  1  0  0  0  0
 30 18  1  0  0  0  0
 32 31  2  0  0  0  0
 33 12  1  0  0  0  0
 33 26  1  0  0  0  0
 34 22  1  4  0  0  0
 34 30  2  0  0  0  0
 35 23  2  0  0  0  0
 27 36  1  1  0  0  0
 37 28  2  0  0  0  0
 38 30  1  0  0  0  0
 39 31  1  0  0  0  0
 40  6  1  0  0  0  0
 24 40  1  1  0  0  0
 41  7  1  0  0  0  0
 25 41  1  1  0  0  0
 29 42  1  1  0  0  0
 42 31  1  0  0  0  0
 43  9  1  0  0  0  0
 44 10  1  0  0  0  0
 45 11  1  0  0  0  0
 46 15  1  0  0  0  0
 17 47  1  6  0  0  0
 19 48  1  6  0  0  0
 24 49  1  1  0  0  0
 25 50  1  6  0  0  0
 27 51  1  6  0  0  0
 29 52  1  6  0  0  0
M  END
> <DATABASE_ID>
DB05134

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]/C1=C([H])/[C@]([H])(OC)[C@@]([H])(OC(O)=N)C(C)=C([H])[C@]([H])(C)[C@@]([H])(O)[C@]([H])(C[C@]([H])(C)CC2=C(NCC=C)C(=O)C=C(N=C(O)\C(C)=C\1/[H])C2=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C31H43N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-11,15-17,19,24-25,27,29,33,36H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)/b11-9-,18-10+,20-15+/t17-,19+,24+,25+,27-,29+/m1/s1

> <INCHI_KEY>
AYUNIORJHRXIBJ-TXHRRWQRSA-N

> <FORMULA>
C31H43N3O8

> <MOLECULAR_WEIGHT>
585.698

> <EXACT_MASS>
585.305015357

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
61.302625679636726

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-3,13-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-20,22-dioxo-19-[(prop-2-en-1-yl)amino]-2-azabicyclo[16.3.1]docosa-1(21),2,4,6,10,18-hexaen-9-yl]oxy}methanimidic acid

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
1.5180279855535332

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.787794535729819

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.9027774973852285

> <JCHEM_PKA_STRONGEST_BASIC>
11.586825634432254

> <JCHEM_POLAR_SURFACE_AREA>
170.76

> <JCHEM_REFRACTIVITY>
175.2501

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
AAG

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05134

> <SECONDARY_ACCESSION_NUMBERS>
DB06398

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Tanespimycin

> <SYNONYMS>
17-allylamino-17-demethoxygeldanamycin; 17-allylamino-17-demethoxygeldanamycin (17-AGG); 17AAG; Tanespimycin; tanespimycina

$$$$