Mrv0541 05041408202D          

 51 55  0  0  1  0            999 V2000
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   -0.0266   -9.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -8.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0353   -8.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3237   -7.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5683   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2283   -8.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2257   -6.2307    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0992   -1.0091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8387   -6.7827    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8838   -1.2640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5032   -7.5364    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3687   -0.5966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6827   -7.4501    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5873   -8.9464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1307   -8.0632    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6457   -6.6112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -2.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9157   -8.2508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937   -0.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9102   -4.0186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5512   -4.1910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6646   -3.4668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6344   -2.1319    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.6444   -4.9253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820   -2.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5112   -6.6432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -0.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8169   -3.2843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7307   -4.1048    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1495   -2.7994    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0505   -6.2163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4991   -1.7306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3119   -6.1069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5351   -2.0117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3271   -7.4932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7432   -1.3316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9784   -8.2203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986    0.1999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  4  1  0  0  0  0
 10  5  2  0  0  0  0
 11  6  1  1  0  0  0
 12  7  1  1  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 13  2  0  0  0  0
 19 13  1  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22  4  1  0  0  0  0
 23 18  1  0  0  0  0
 24  8  2  0  0  0  0
 24 18  1  0  0  0  0
 25  8  1  0  0  0  0
 25 19  2  0  0  0  0
 26  9  2  0  0  0  0
 26 13  1  0  0  0  0
 27  3  2  0  0  0  0
 27  5  1  0  0  0  0
 20 27  1  1  0  0  0
 28  9  1  0  0  0  0
 28 19  1  0  0  0  0
 21 28  1  1  0  0  0
 14 29  1  6  0  0  0
 15 30  1  6  0  0  0
 16 31  1  6  0  0  0
 17 32  1  6  0  0  0
 37  6  1  0  0  0  0
 38  7  1  0  0  0  0
 39 11  1  0  0  0  0
 39 20  1  0  0  0  0
 40 12  1  0  0  0  0
 40 21  1  0  0  0  0
 42 33  2  0  0  0  0
 42 34  1  0  0  0  0
 42 37  1  0  0  0  0
 42 41  1  0  0  0  0
 43 35  2  0  0  0  0
 43 36  1  0  0  0  0
 43 38  1  0  0  0  0
 43 41  1  0  0  0  0
 11 44  1  6  0  0  0
 12 45  1  6  0  0  0
 14 46  1  1  0  0  0
 15 47  1  1  0  0  0
 16 48  1  1  0  0  0
 17 49  1  1  0  0  0
 20 50  1  6  0  0  0
 21 51  1  6  0  0  0
M  CHG  2  27   1  36  -1
M  END
> <DATABASE_ID>
DB03797

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(COP([O-])(=O)OP(O)(=O)OC[C@@]2([H])O[C@@]([H])([N+]3=CC=CC(CN)=C3)[C@]([H])(O)[C@]2([H])O)O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C21H29N7O13P2/c22-4-10-2-1-3-27(5-10)20-16(31)14(29)11(39-20)6-37-42(33,34)41-43(35,36)38-7-12-15(30)17(32)21(40-12)28-9-26-13-18(23)24-8-25-19(13)28/h1-3,5,8-9,11-12,14-17,20-21,29-32H,4,6-7,22H2,(H3-,23,24,25,33,34,35,36)/t11-,12-,14-,15-,16-,17-,20-,21-/m1/s1

> <INCHI_KEY>
HMCRLFVYYFBZEZ-PLEFRAQWSA-N

> <FORMULA>
C21H29N7O13P2

> <MOLECULAR_WEIGHT>
649.4416

> <EXACT_MASS>
649.129857073

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.041691235231509305

> <JCHEM_AVERAGE_POLARIZABILITY>
58.20075702232959

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2R,3R,4S,5R)-5-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxy)(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-3-(aminomethyl)-1lambda5-pyridin-1-ylium

> <ALOGPS_LOGP>
-1.68

> <JCHEM_LOGP>
-13.416856777606782

> <ALOGPS_LOGS>
-2.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.2830182639591623

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8542389949094433

> <JCHEM_PKA_STRONGEST_BASIC>
8.279033031506591

> <JCHEM_POLAR_SURFACE_AREA>
304.02000000000004

> <JCHEM_REFRACTIVITY>
140.27019999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03797

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02317

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Aminomethyl-Pyridinium-Adenine-Dinucleotide

$$$$