Mrv0541 05041406232D          

 85 88  0  0  1  0            999 V2000
   18.5762   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3637   -2.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4367   -0.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1912    0.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2894   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4315   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.7197   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1473   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.5762   -6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.4341   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6129   -0.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1473   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0039   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.4328   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.5762   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.7197   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.0052   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0254   -0.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -7.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.2907   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4733   -1.5730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8059   -0.4170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0242   -1.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6636   -1.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3756    0.7371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1322   -3.6020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   -8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0  0  0  0
 14 12  2  0  0  0  0
 16 15  1  0  0  0  0
 18 17  2  0  0  0  0
 27  1  1  6  0  0  0
 27 19  1  0  0  0  0
 27 20  1  0  0  0  0
 28  2  1  6  0  0  0
 28 15  1  0  0  0  0
 29  3  1  1  0  0  0
 29 17  1  0  0  0  0
 30  4  1  1  0  0  0
 31  5  1  1  0  0  0
 32  6  1  1  0  0  0
 33 19  1  0  0  0  0
 33 21  1  0  0  0  0
 34 23  2  0  0  0  0
 35 24  2  0  0  0  0
 36 25  2  0  0  0  0
 37 16  1  0  0  0  0
 37 30  1  0  0  0  0
 38 20  1  0  0  0  0
 38 31  1  0  0  0  0
 39 13  1  0  0  0  0
 39 32  1  0  0  0  0
 40 22  1  0  0  0  0
 40 28  1  0  0  0  0
 41 22  1  1  0  0  0
 41 32  1  0  0  0  0
 42 14  1  0  0  0  0
 43 21  1  0  0  0  0
 44 29  1  0  0  0  0
 44 30  1  0  0  0  0
 45 31  1  0  0  0  0
 45 34  1  0  0  0  0
 46 35  1  0  0  0  0
 47 36  1  0  0  0  0
 48 49  1  1  0  0  0
 50 35  1  0  0  0  0
 50 42  2  0  0  0  0
 51 34  1  0  0  0  0
 51 47  2  0  0  0  0
 52 36  1  0  0  0  0
 52 46  2  0  0  0  0
 53  7  1  0  0  0  0
 53 18  1  0  0  0  0
 53 26  1  0  0  0  0
 54 26  1  0  0  0  0
 55 37  2  0  0  0  0
 38 56  1  6  0  0  0
 57 43  2  0  0  0  0
 58 48  1  0  0  0  0
 59  8  1  0  0  0  0
 39 59  1  1  0  0  0
 60  9  1  0  0  0  0
 40 60  1  1  0  0  0
 61 10  1  0  0  0  0
 44 61  1  1  0  0  0
 62 11  1  0  0  0  0
 45 62  1  6  0  0  0
 63 24  1  0  0  0  0
 63 42  1  0  0  0  0
 64 23  1  0  0  0  0
 64 47  1  0  0  0  0
 65 25  1  0  0  0  0
 65 46  1  0  0  0  0
 33 66  1  6  0  0  0
 66 48  1  0  0  0  0
 67 41  1  0  0  0  0
 67 43  1  0  0  0  0
 68 12  1  0  0  0  0
 69 14  1  0  0  0  0
 70 17  1  0  0  0  0
 71 18  1  0  0  0  0
 27 72  1  1  0  0  0
 28 73  1  1  0  0  0
 29 74  1  6  0  0  0
 30 75  1  6  0  0  0
 31 76  1  6  0  0  0
 32 77  1  6  0  0  0
 33 78  1  1  0  0  0
 38 79  1  1  0  0  0
 39 80  1  6  0  0  0
 40 81  1  1  0  0  0
 41 82  1  6  0  0  0
 44 83  1  1  0  0  0
 45 84  1  1  0  0  0
 48 85  1  6  0  0  0
M  END
> <DATABASE_ID>
DB03616

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]\C(=C(\[H])[C@@]([H])(C)[C@@]([H])(OC)[C@@]([H])(C)C(=O)CC[C@]([H])(C)[C@]([H])(C[C@]1([H])OC(=O)C[C@]([H])(C[C@]([H])(C)C[C@]([H])(O)[C@]([H])(C)[C@@]([H])(OC)C2=COC(=N2)C2=COC(=N2)C2=COC(=N2)\C([H])=C([H])\C[C@]([H])(OC)[C@@]1([H])C)O[C@]([H])(N)O)OC)N(C)CO

> <INCHI_IDENTIFIER>
InChI=1S/C48H75N5O14/c1-27-19-33(66-48(49)58)21-43(57)67-41(22-40(60-9)28(2)15-16-37(55)30(4)44(61-10)29(3)17-18-53(7)26-54)32(6)39(59-8)13-12-14-42-50-35(24-63-42)46-52-36(25-65-46)47-51-34(23-64-47)45(62-11)31(5)38(56)20-27/h12,14,17-18,23-25,27-33,38-41,44-45,48,54,56,58H,13,15-16,19-22,26,49H2,1-11H3/b14-12+,18-17+/t27-,28-,29+,30-,31-,32+,33-,38-,39-,40-,41-,44+,45+,48+/m0/s1

> <INCHI_KEY>
XYKNXOJYKRVXBX-ZAUPHERQSA-N

> <FORMULA>
C48H75N5O14

> <MOLECULAR_WEIGHT>
946.1342

> <EXACT_MASS>
945.531052133

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
142

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8076709589720904

> <JCHEM_AVERAGE_POLARIZABILITY>
102.16101590541672

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(10R,11S,12S,14R,16S,20S,21R,22S,24E)-16-[(R)-amino(hydroxy)methoxy]-12-hydroxy-20-[(2S,3S,7R,8R,9R,10E)-11-[(hydroxymethyl)(methyl)amino]-2,8-dimethoxy-3,7,9-trimethyl-6-oxoundec-10-en-1-yl]-10,22-dimethoxy-11,14,21-trimethyl-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.1^{2,5}.1^{6,9}]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-18-one

> <ALOGPS_LOGP>
3.68

> <JCHEM_LOGP>
4.867803188000003

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.017117350072656

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.404210402387482

> <JCHEM_PKA_STRONGEST_BASIC>
7.600606805103655

> <JCHEM_POLAR_SURFACE_AREA>
257.5599999999999

> <JCHEM_REFRACTIVITY>
268.1181999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03616

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01959

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Kabiramide C

$$$$