Mrv1909 04102018432D          

 58 63  0  0  0  0            999 V2000
    2.9295   -0.8012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3209   -1.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5483   -1.3144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1424   -2.9393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8729   -2.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0453   -1.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2816   -2.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4475   -2.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6163   -3.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5116   -3.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -4.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9258   -2.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0746   -0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5971   -0.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4544   -1.2454    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8258    0.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8258   -0.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4457   -0.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1055    1.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0746   -1.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5971    0.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3869    1.8834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0221    1.0792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2798    0.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5383    2.2900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0221    1.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8401    3.5053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5251    3.1164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5771    1.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3869    1.0703    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3351    3.1121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7470    2.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7480   -1.2366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3105    2.3430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7480   -0.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1515   -0.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1515    0.6815    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0221    3.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5782   -1.7094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7470    3.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3814    2.2723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2676    3.5583    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3108    3.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1055    1.7288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2808    3.4610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5727    1.9055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3838    2.3873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4457   -2.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1363    1.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9550    2.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9241    4.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1014    1.2118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7815    0.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3702    2.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3031    4.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9853    0.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2798   -0.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5373   -0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 10  1  0  0  0  0
  2  1  1  0  0  0  0
  4  8  1  0  0  0  0
  2  3  1  0  0  0  0
  4  7  1  0  0  0  0
  5  2  1  0  0  0  0
  6  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 58 17  1  0  0  0  0
 28 25  1  0  0  0  0
 29 16  1  0  0  0  0
 30 37  1  0  0  0  0
 31 27  1  0  0  0  0
 32 26  1  0  0  0  0
 15 33  1  1  0  0  0
 22 34  1  1  0  0  0
 35 33  1  0  0  0  0
 36 35  2  0  0  0  0
 37 36  1  0  0  0  0
 38 40  1  0  0  0  0
 39 20  2  0  0  0  0
 40 32  2  0  0  0  0
 41 26  2  0  0  0  0
 42 43  1  0  0  0  0
 43 38  2  0  0  0  0
 44 19  1  0  0  0  0
 28 45  1  6  0  0  0
 46 29  2  0  0  0  0
 31 47  1  6  0  0  0
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 49 21  1  0  0  0  0
 25 50  1  1  0  0  0
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 37 52  1  6  0  0  0
 30 53  1  6  0  0  0
 54 32  1  0  0  0  0
 42 55  1  1  0  0  0
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 15 18  1  0  0  0  0
 19 16  1  0  0  0  0
 24 29  1  0  0  0  0
 31 42  1  0  0  0  0
 14 13  2  0  0  0  0
 15 20  1  0  0  0  0
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 18 14  1  0  0  0  0
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 20 13  1  0  0  0  0
 21 14  1  0  0  0  0
 22 30  1  0  0  0  0
 23 24  1  0  0  0  0
 24 57  2  0  0  0  0
 25 22  1  0  0  0  0
 26 23  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00696

> <DATABASE_NAME>
drugbank

> <SMILES>
CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@@H]1C)=C1NC3(CCN(CC(C)C)CC3)N=C21

> <INCHI_IDENTIFIER>
InChI=1S/C44H60N4O10/c1-21(2)20-48-17-15-44(16-18-48)46-32-29-30-38(52)27(8)40-31(29)41(54)43(9,58-40)57-19-14-28(56-10)24(5)36(50)26(7)37(51)25(6)35(49)22(3)12-11-13-23(4)42(55)45-34(39(30)53)33(32)47-44/h11-14,19,21-22,24-26,28,35-37,47,49-52H,15-18,20H2,1-10H3,(H,45,55)/b12-11+,19-14+,23-13-/t22-,24+,25+,26-,28-,35-,36+,37+,43-/m0/s1

> <INCHI_KEY>
SCGFWNINBXENQT-FMPFFZOVSA-N

> <FORMULA>
C44H60N4O10

> <MOLECULAR_WEIGHT>
804.982

> <EXACT_MASS>
804.430944148

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.45417064228434995

> <JCHEM_AVERAGE_POLARIZABILITY>
87.74907644826968

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,13,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-8,33-dioxa-24,27,29-triazaspiro[pentacyclo[23.6.1.1^{4,7}.0^{5,31}.0^{26,30}]tritriacontane-28,4'-piperidin]-1(31),2,4,9,19,21,25,29-octaene-6,23,32-trione

> <ALOGPS_LOGP>
3.68

> <JCHEM_LOGP>
3.214002308603933

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.627475462504169

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.9334574509300175

> <JCHEM_PKA_STRONGEST_BASIC>
9.027071902707734

> <JCHEM_POLAR_SURFACE_AREA>
199.47999999999996

> <JCHEM_REFRACTIVITY>
223.4930000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-{[5-(hydroxymethyl)-1,2-oxazol-3-yl]sulfamoyl}phenyl)acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00696

> <NAME>
25-O-deacetylrifabutin

> <CAS_NUMBER>
100324-63-8

> <UNII>
648I2I998A

$$$$