Mrv0541 02231216112D          

 40 41  0  0  1  0            999 V2000
    4.9594   -0.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2241   -0.3889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1804    0.4350    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3606    0.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6153    0.8812    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1437    0.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0252    1.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6543    2.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8296    2.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3961    1.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4285    1.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4386    2.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3861    2.9701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8721    3.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6967    3.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1167    4.5350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7400    5.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3095    5.7793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5050    5.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3264    6.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3289    5.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1223    5.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7992    4.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2864    4.0644    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0233    4.4353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7130    3.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5309    3.2765    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3484    3.3880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8537    2.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6711    2.8474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5416    1.9722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5064    2.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3158    2.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2155    1.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6896    1.0442    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2301    0.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9858    0.6136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2946   -0.1514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0878    2.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9125    2.8721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 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
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
  3 37  1  0  0  0  0
 37 38  1  1  0  0  0
 15 39  1  0  0  0  0
  8 39  1  0  0  0  0
 39 40  2  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+/m0/s1

> <INCHI_KEY>
InChIKey=QTQAWLPCGQOSGP-GBTDJJJQSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
57.766733360997435

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
560.273380888

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C29H40N2O9

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8R,9R,12R,13R,14R,16S)-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>
2.1511946746666673

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MASS>
560.6359

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.920655055826852

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.76690584472058

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2771055716242437

> <JCHEM_POLAR_SURFACE_AREA>
163.48

> <JCHEM_REFRACTIVITY>
152.6793

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.34e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8R,9R,12R,13R,14R,16S)-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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02424

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Geldanamycin

$$$$