32756
  -OEChem-06282219093D

 52 53  0     1  0  0  0  0  0999 V2000
    0.2237   -3.1235   -1.2225 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0135    0.4289    0.5124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4799   -0.3143    2.0575 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8098    0.7074   -0.9763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1254   -2.4194    0.2139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0459    1.2799    1.3601 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6216    3.5815   -0.2896 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9116    1.3395    2.5461 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1378    2.2277   -0.2037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3778   -1.6594    4.1285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8930    2.7691   -1.3330 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0282   -0.4736   -0.4695 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4276   -0.9532   -2.0324 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3624   -2.0069   -2.1563 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4588   -3.8668   -0.9782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9426   -3.9692   -1.4723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0120    0.6171   -1.4344 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0350   -0.2271   -0.2429 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2945   -1.6205    0.3330 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3077    0.6330   -0.1697 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8222   -1.5600    1.7816 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2480    0.1683    0.9582 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7232    1.3429   -0.2945 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2135    2.5158    0.5664 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3972    2.1328    1.4660 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4641    1.3460    0.6942 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8130    0.2133   -0.0948 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7575   -1.7489    2.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7448    1.6921   -1.9043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8602   -0.4713   -0.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3529    1.4187   -3.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7153   -0.2909   -1.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0922   -2.0797   -0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0319    1.6773    0.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5731   -2.3497    1.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9315   -0.6195    0.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0801    1.7605   -1.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3890    2.8815    1.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8385    3.0448    1.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2052    0.9458    1.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3793   -0.5421    0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0100   -0.2467   -1.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2729   -2.7263    2.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0016   -0.9628    2.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8556    0.9202    1.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8448    3.8595   -0.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6685    1.1287    3.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5519    2.9278    0.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6819   -1.7804    4.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9447    0.4996   -3.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0066    2.2475   -3.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5600    1.3148   -3.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 14  1  0  0  0  0
  1 15  2  0  0  0  0
  1 16  2  0  0  0  0
  2 18  1  0  0  0  0
  2 23  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4 23  1  0  0  0  0
  4 27  1  0  0  0  0
  5 19  1  0  0  0  0
  6 22  1  0  0  0  0
  6 45  1  0  0  0  0
  7 24  1  0  0  0  0
  7 46  1  0  0  0  0
  8 25  1  0  0  0  0
  8 47  1  0  0  0  0
  9 26  1  0  0  0  0
  9 48  1  0  0  0  0
 10 28  1  0  0  0  0
 10 49  1  0  0  0  0
 11 29  2  0  0  0  0
 12 30  1  0  0  0  0
 13 30  2  0  0  0  0
 17 20  1  0  0  0  0
 17 29  1  0  0  0  0
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 32  1  0  0  0  0
 19 21  1  0  0  0  0
 19 33  1  0  0  0  0
 20 22  1  0  0  0  0
 20 34  1  0  0  0  0
 21 28  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 24  1  0  0  0  0
 23 37  1  0  0  0  0
 24 25  1  0  0  0  0
 24 38  1  0  0  0  0
 25 26  1  0  0  0  0
 25 39  1  0  0  0  0
 26 27  1  0  0  0  0
 26 40  1  0  0  0  0
 27 30  1  0  0  0  0
 27 41  1  0  0  0  0
 28 43  1  0  0  0  0
 28 44  1  0  0  0  0
 29 31  1  0  0  0  0
 31 50  1  0  0  0  0
 31 51  1  0  0  0  0
 31 52  1  0  0  0  0
M  CHG  2  12  -1  14  -1
M  END
> <DATABASE_ID>
DB15880

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/AVJBPWGFOQAPRH-FWMKGIEWSA-L/SDF?record_type=3d

> <SMILES>
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](OS([O-])(=O)=O)[C@@H]1O[C@@H]1O[C@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H23NO15S/c1-3(17)15-5-10(9(30-31(24,25)26)4(2-16)27-13(5)23)28-14-8(20)6(18)7(19)11(29-14)12(21)22/h4-11,13-14,16,18-20,23H,2H2,1H3,(H,15,17)(H,21,22)(H,24,25,26)/p-2/t4-,5-,6+,7+,8-,9+,10-,11-,13-,14-/m1/s1

> <INCHI_KEY>
AVJBPWGFOQAPRH-FWMKGIEWSA-L

> <FORMULA>
C14H21NO15S

> <MOLECULAR_WEIGHT>
475.38

> <EXACT_MASS>
475.064287314

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.999961305349958

> <JCHEM_AVERAGE_POLARIZABILITY>
40.055816712833696

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5R,6R)-6-{[(2R,3R,4R,5R,6R)-3-acetamido-2-hydroxy-6-(hydroxymethyl)-5-(sulfonatooxy)oxan-4-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate

> <JCHEM_LOGP>
-6.404370540484223

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.9437371020867666

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.9100885172465611

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6865013056007663

> <JCHEM_POLAR_SURFACE_AREA>
264.49999999999994

> <JCHEM_REFRACTIVITY>
99.01259999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1-{[1-({5-amino-1-[(1-{[1-({1-[(1-{2-[(4-carbamimidamido-1-{[1-({1-[(1-{[({1-[({[1-(2-carbamoylpyrrolidin-1-yl)-3-hydroxy-1-oxobutan-2-yl]carbamoyl}methyl)carbamoyl]ethyl}carbamoyl)methyl]carbamoyl}-2-methylpropyl)carbamoyl]-2-carboxyethyl}carbamoyl)-2-hydroxypropyl]carbamoyl}butyl)carbamoyl]pyrrolidin-1-yl}-3-(4-hydroxyphenyl)-1-oxopropan-2-yl)carbamoyl]-2-hydroxypropyl}carbamoyl)-3-carbamoylpropyl]carbamoyl}-3-methylbutyl)carbamoyl]pentyl}carbamoyl)-2-(3H-imidazol-4-yl)ethyl]carbamoyl}-3-methylbutyl)carbamoyl]-4-(2-{2-[2-(6-amino-2-{2-[2-(2-{[3-amino-6-(carbamoylmethyl)-15-(1-hydroxyethyl)-12-(hydroxymethyl)-9-(2-methylpropyl)-4,7,10,13,16,24-hexaoxo-1-oxa-5,8,11,14,17-pentaazacyclotetracosan-18-yl]formamido}-3-methylbutanamido)-4-methylpentanamido]acetamido}hexanamido)-4-methylpentanamido]-3-hydroxypropanamido}-4-carbamoylbutanamido)butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$