449029
  -OEChem-12271908523D

 58 61  0     1  0  0  0  0  0999 V2000
   -1.7670    2.3116   -1.8366 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6015    1.2571    0.8476 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0646    1.9910    0.2240 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3216    3.7138    1.3984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5852    2.0313   -0.7406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0375    3.7377   -1.8495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4182    1.6220   -3.0653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8197   -0.5887   -2.0893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7182   -0.1213    4.3391 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1205   -0.5187    0.4363 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9335   -2.5920    0.3330 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2652   -0.7205   -1.1184 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1300    1.5334   -1.1477 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1267   -2.9738   -2.0455 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6634   -4.7070   -1.4443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7245   -0.6790   -1.6577 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6924    1.8602   -0.0868 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9030    3.1297    0.1648 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9916    0.8793    0.8409 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4812    2.6016    0.3282 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7157    2.5417   -0.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3240   -1.1937   -0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0725   -1.4004    0.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8443   -2.4771   -0.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2041   -3.3833   -1.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7301   -1.6868   -1.8961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7440   -0.2725   -0.6508 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4858    0.1657   -1.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4420   -1.4503    0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4479   -1.0959    1.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0823   -1.2738    1.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8962   -0.5906    2.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1651   -0.9464    2.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9790   -0.2633    3.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6135   -0.4412    3.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5951    1.5500   -1.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262    3.8810   -0.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3658    0.9443    1.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9068    3.1721    1.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2066    1.8879   -1.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6471    3.5473   -1.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4192    2.7127   -0.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7651    4.4964    1.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8380   -1.1189    1.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7056    2.0922   -0.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1327   -1.3926   -2.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1564    0.5636   -0.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3691   -1.8036    0.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0559   -2.3092   -0.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1809   -5.3469   -2.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4669   -5.0152   -0.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5782   -0.9918   -1.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9870    0.1277   -2.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7173   -1.6768    0.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9574   -0.4454    2.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1027   -1.0897    1.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3411    0.1303    4.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2018    0.2136    5.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1 13  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 17  1  0  0  0  0
  3 42  1  0  0  0  0
  4 18  1  0  0  0  0
  4 43  1  0  0  0  0
  5 21  1  0  0  0  0
  8 28  2  0  0  0  0
  9 35  1  0  0  0  0
  9 58  1  0  0  0  0
 10 19  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 23  2  0  0  0  0
 11 24  1  0  0  0  0
 12 22  2  0  0  0  0
 12 26  1  0  0  0  0
 13 28  1  0  0  0  0
 13 45  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  2  0  0  0  0
 15 25  1  0  0  0  0
 15 50  1  0  0  0  0
 15 51  1  0  0  0  0
 16 27  1  0  0  0  0
 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 36  1  0  0  0  0
 18 20  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 24  1  0  0  0  0
 23 44  1  0  0  0  0
 24 25  2  0  0  0  0
 26 46  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 47  1  0  0  0  0
 29 30  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 54  1  0  0  0  0
 32 34  2  0  0  0  0
 32 55  1  0  0  0  0
 33 35  2  0  0  0  0
 33 56  1  0  0  0  0
 34 35  1  0  0  0  0
 34 57  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03325

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MJZAZMKENKZBAJ-QTOWJTHWSA-N/SDF?record_type=3d

> <SMILES>
[H]N([H])[C@@H](CC1=CC=C(O)C=C1)C(=O)N([H])S(=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(N=CN=C12)N([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H23N7O8S/c20-11(5-9-1-3-10(27)4-2-9)18(30)25-35(31,32)33-6-12-14(28)15(29)19(34-12)26-8-24-13-16(21)22-7-23-17(13)26/h1-4,7-8,11-12,14-15,19,27-29H,5-6,20H2,(H,25,30)(H2,21,22,23)/t11-,12+,14+,15+,19+/m0/s1

> <INCHI_KEY>
MJZAZMKENKZBAJ-QTOWJTHWSA-N

> <FORMULA>
C19H23N7O8S

> <MOLECULAR_WEIGHT>
509.493

> <EXACT_MASS>
509.132881437

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.7932700448027218

> <JCHEM_AVERAGE_POLARIZABILITY>
49.77519928948747

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-1-[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}sulfonyl)amino]-3-(4-hydroxyphenyl)propan-1-one

> <JCHEM_LOGP>
-2.540553305674857

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.504083831546602

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.715525898321397

> <JCHEM_PKA_STRONGEST_BASIC>
6.404502911255659

> <JCHEM_POLAR_SURFACE_AREA>
238.03000000000003

> <JCHEM_REFRACTIVITY>
118.7422

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-[(diaminomethylidene)amino]-1-oxopentan-2-yl]cyclopentanecarboxamide

> <JCHEM_VEBER_RULE>
0

$$$$