Mrv1652310011601002D          

 46 49  0  0  1  0            999 V2000
    0.1616    4.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3377    3.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8218    4.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9665    3.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1278    2.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106    2.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4729    4.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9620    3.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5256    3.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1498    3.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7135    3.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6137    4.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1201    5.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7104    1.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3665    1.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1493    3.9658    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8983    2.1297    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2423    2.6152    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3571    3.3145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4620    2.5654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8059    3.0509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5544    1.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2901    4.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2741    2.4202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6180    2.9057    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1817    3.3413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7965    5.0428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0544    2.4700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6010    3.6273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7545    5.3556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0502    6.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8244    4.6512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3557    1.9709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0652    0.3466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3983    1.3040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0226    1.0135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9373    5.4684    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    1.1587    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6556    4.6172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0862    2.2749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5226    1.8393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4531    3.1590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9938    3.1961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6607    2.2388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7423    1.7895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4982    2.1399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 13 12  1  0  0  0  0
 16  1  1  1  0  0  0
 16  4  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18  8  1  0  0  0  0
 18 14  1  0  0  0  0
 19  5  1  0  0  0  0
 19 16  1  6  0  0  0
 20  6  1  0  0  0  0
 21  9  1  0  0  0  0
 22 15  1  0  0  0  0
 23  7  1  0  0  0  0
 24 20  1  0  0  0  0
 24 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25  2  1  6  0  0  0
 25 10  1  0  0  0  0
 25 17  1  0  0  0  0
 25 21  1  0  0  0  0
 26  3  1  6  0  0  0
 26 11  1  0  0  0  0
 26 19  1  0  0  0  0
 26 20  1  0  0  0  0
 27 12  1  4  0  0  0
 27 23  2  0  0  0  0
 18 28  1  1  0  0  0
 29 23  1  0  0  0  0
 36 22  1  0  0  0  0
 37 13  1  0  0  0  0
 37 30  1  0  0  0  0
 37 31  2  0  0  0  0
 37 32  2  0  0  0  0
 38 33  1  0  0  0  0
 38 34  2  0  0  0  0
 38 35  2  0  0  0  0
 38 36  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  6  0  0  0
 18 41  1  6  0  0  0
 19 42  1  1  0  0  0
 20 43  1  1  0  0  0
 21 44  1  1  0  0  0
 45 22  1  0  0  0  0
 24 46  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0002498

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@](C)(CCC(O)=NCCS(O)(=O)=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])C([H])(C[C@]4([H])C[C@]([H])(O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H45NO9S2/c1-16(4-7-23(29)27-12-13-37(30,31)32)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)36-38(33,34)35/h16-22,24,28H,4-15H2,1-3H3,(H,27,29)(H,30,31,32)(H,33,34,35)/t16-,17+,18-,19-,20+,21+,22?,24+,25+,26-/m1/s1

> <INCHI_KEY>
WTKQKSAFONWCMW-VLYLQVOASA-N

> <FORMULA>
C26H45NO9S2

> <MOLECULAR_WEIGHT>
579.76

> <EXACT_MASS>
579.253574381

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
62.08419152660259

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R)-4-[(1S,2S,5R,7S,10R,11S,14R,15R)-5-hydroxy-2,15-dimethyl-9-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-N-(2-sulfoethyl)pentanimidic acid

> <ALOGPS_LOGP>
-0.45

> <JCHEM_LOGP>
0.676595351909632

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-0.7664482351344013

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.2653273987296538

> <JCHEM_PKA_STRONGEST_BASIC>
6.115155572995184

> <JCHEM_POLAR_SURFACE_AREA>
170.79

> <JCHEM_REFRACTIVITY>
141.19249999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-[(1S,2S,5R,7S,10R,11S,14R,15R)-5-hydroxy-2,15-dimethyl-9-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-N-(2-sulfoethyl)pentanimidic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002498

> <GENERIC_NAME>
Taurochenodeoxycholate-7-sulfate

> <SYNONYMS>
2-(((3alpha,5beta,7alpha)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl)amino)-Ethanesulfonic acid; Taurochenodeoxycholate-7-sulfate; TCDC-7-s

$$$$