Mrv1909 11101919202D          

 40 41  0  0  0  0            999 V2000
   -2.1264    1.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7121    1.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1264    1.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4193    0.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0049    0.6433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7121    1.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4193    2.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7022    1.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0343   -2.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6824   -3.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291   -2.6665    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8727   -2.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291    0.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4193   -2.6567    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1459   -3.0791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8434    0.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291   -1.8415    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1264   -1.4290    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1362   -0.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4193   -0.1622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291   -0.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7022    1.8612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4193    3.0987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291   -1.8415    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1264   -0.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8434    2.2835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8727   -1.8415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1362   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8434   -0.1915    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5898   -3.0987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6824   -1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8434   -1.8513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0441   -1.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7022   -1.4192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1362    1.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1459   -3.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5602   -0.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5898   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7022   -0.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5636    1.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
 16  1  1  0  0  0  0
  2  4  1  0  0  0  0
  5  2  1  0  0  0  0
  6  2  2  0  0  0  0
  7  3  1  0  0  0  0
 26  3  1  0  0  0  0
 20  4  2  0  0  0  0
  8  5  1  0  0  0  0
  7  6  1  0  0  0  0
 23  7  2  0  0  0  0
 13  8  1  0  0  0  0
 22  8  2  0  0  0  0
  9 10  2  0  0  0  0
 11  9  1  0  0  0  0
 33  9  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  1  0  0  0
 11 24  1  0  0  0  0
 12 15  1  0  0  0  0
 27 12  2  0  0  0  0
 30 12  1  0  0  0  0
 21 13  2  0  0  0  0
 35 13  1  0  0  0  0
 14 17  1  0  0  0  0
 14 36  1  6  0  0  0
 29 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  6  0  0  0
 18 25  1  0  0  0  0
 18 32  1  1  0  0  0
 19 21  1  0  0  0  0
 28 19  2  0  0  0  0
 24 28  1  0  0  0  0
 24 34  1  1  0  0  0
 25 29  1  0  0  0  0
 29 37  1  6  0  0  0
 38 32  1  0  0  0  0
 39 34  1  0  0  0  0
 26 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02424

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C29H40N2O9/c1-15-11-19-25(34)20(14-21(32)27(19)39-7)31-28(35)16(2)9-8-10-22(37-5)26(40-29(30)36)18(4)13-17(3)24(33)23(12-15)38-6/h8-10,13-15,17,22-24,26,33H,11-12H2,1-7H3,(H2,30,36)(H,31,35)/b10-8-,16-9+,18-13+/t15-,17+,22+,23+,24-,26+/m1/s1

> <INCHI_KEY>
QTQAWLPCGQOSGP-KSRBKZBZSA-N

> <FORMULA>
C29H40N2O9

> <MOLECULAR_WEIGHT>
560.6359

> <EXACT_MASS>
560.273380888

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
58.64392702225099

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
2.151194674666667

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.920655055826852

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.766905844720577

> <JCHEM_PKA_STRONGEST_BASIC>
-3.277105571624244

> <JCHEM_POLAR_SURFACE_AREA>
163.48

> <JCHEM_REFRACTIVITY>
152.67929999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.34e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4S,5S)-3,4-dihydroxy-5-{4-oxo-1H,5H-pyrrolo[3,2-d]pyrimidin-7-yl}pyrrolidin-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02424

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01571

> <DRUG_GROUPS>
experimental; investigational

> <GENERIC_NAME>
Geldanamycin

$$$$