Mrv0541 08291401412D          

 27 29  0  0  1  0            999 V2000
    2.4663   -2.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6458   -2.4162    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    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
    1.9233   -1.1104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3102   -1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.9092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6914   -1.1169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0583   -4.5596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9313   -4.2576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3603   -3.4326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2333   -3.1306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6458   -3.8451    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    0.5396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8219   -2.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.6979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  6  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  8  5  1  0  0  0  0
  9  4  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  2  0  0  0  0
 12  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  6  1  0  0  0  0
  8 13  1  1  0  0  0
 14  1  1  0  0  0  0
 14  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  3  1  0  0  0  0
 15  7  1  0  0  0  0
 16  2  1  0  0  0  0
 17  9  1  0  0  0  0
 18  9  1  0  0  0  0
 19 15  1  0  0  0  0
  4 23  1  1  0  0  0
 24 20  1  0  0  0  0
 24 21  2  0  0  0  0
 24 22  2  0  0  0  0
 24 23  1  0  0  0  0
  3 25  1  1  0  0  0
  4 26  1  6  0  0  0
  5 27  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM003105

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@]1(CN2C(=N)N(O)[C@@]([H])(CO)[C@]3([H])NC(=N)N[C@]23C1(O)O)OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H16N6O8S/c10-6-12-5-3(2-16)15(19)7(11)14-1-4(23-24(20,21)22)9(17,18)8(5,14)13-6/h3-5,11,16-19H,1-2H2,(H3,10,12,13)(H,20,21,22)/t3-,4+,5-,8-/m0/s1

> <INCHI_KEY>
AXKNFGCPJPRVCA-WVBYAZCYSA-N

> <FORMULA>
C9H16N6O8S

> <MOLECULAR_WEIGHT>
368.324

> <EXACT_MASS>
368.075032208

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
31.231231876180733

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(4R,9R,10aS,10bS)-5,10,10-trihydroxy-4-(hydroxymethyl)-2,6-diimino-decahydropyrrolo[1,2-c]purin-9-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
-2.33

> <JCHEM_LOGP>
-3.830375766076425

> <ALOGPS_LOGS>
-1.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.54669610255121

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.8857986999277445

> <JCHEM_PKA_STRONGEST_BASIC>
10.14857077882787

> <JCHEM_POLAR_SURFACE_AREA>
222.75999999999996

> <JCHEM_REFRACTIVITY>
93.86129999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(4R,9R,10aS,10bS)-5,10,10-trihydroxy-4-(hydroxymethyl)-2,6-diimino-hexahydropyrrolo[1,2-c]purin-9-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4145

> <NAME>
Decarbamoylgonyautoxin 1

> <CAS>
122075-86-9

> <SYNONYMS>
1H,10H-Pyrrolo[1,2-c]purine-9,10,10-triol,2-amino-3a,4,5,6,8,9-hexahydro-5-hydroxy-4-(hydroxymethyl)-6-imino-,9-(hydrogen sulfate)

> <TYPES>
Organic Compound; Amine; Amide; Ester; Marine Toxin; Animal Toxin; Natural Compound; PFAS

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