Mrv1572004251604112D          

 45 47  0  0  1  0            999 V2000
   -0.3987    0.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9055    0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3895    0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7294   -0.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955    1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784    2.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2230   -1.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5297    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3385   -3.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1679   -3.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343    2.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934    0.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185    0.3176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4661    2.1537    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8100    1.6682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9249    0.9689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0297    1.7180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3737    1.2325    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1221    2.6391    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2812    0.3114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5339   -1.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418    1.8632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1858    1.3777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7494    0.9421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0276   -2.5135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6221    1.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5903    3.2699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0009   -0.4646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3512   -1.9750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4539   -5.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6212   -5.0040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9072   -4.3823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1430   -4.6932    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1684   -2.0878    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -0.0879   -0.3338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540    2.0084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0903    2.4441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1146    1.1244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2274    2.5190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5615    1.0873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4024    3.4151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8131   -0.3193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2111    1.3314    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
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 15  1  1  1  0  0  0
 15  4  1  0  0  0  0
 16 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17  8  1  0  0  0  0
 17 12  1  0  0  0  0
 18  5  1  0  0  0  0
 18 15  1  1  0  0  0
 19  6  1  0  0  0  0
 20 14  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23  7  1  0  0  0  0
 24 19  1  0  0  0  0
 24 20  1  0  0  0  0
 24 21  1  0  0  0  0
 25  2  1  1  0  0  0
 25  9  1  0  0  0  0
 25 16  1  0  0  0  0
 25 20  1  0  0  0  0
 26  3  1  1  0  0  0
 26 18  1  0  0  0  0
 26 19  1  0  0  0  0
 26 22  1  0  0  0  0
 27 10  1  4  0  0  0
 27 23  2  0  0  0  0
 17 28  1  6  0  0  0
 21 29  1  6  0  0  0
 22 30  1  6  0  0  0
 31 23  1  0  0  0  0
 35 11  1  0  0  0  0
 35 32  1  0  0  0  0
 35 33  2  0  0  0  0
 35 34  2  0  0  0  0
 15 37  1  6  0  0  0
 16 38  1  1  0  0  0
 17 39  1  1  0  0  0
 18 40  1  6  0  0  0
 19 41  1  6  0  0  0
 20 42  1  6  0  0  0
 21 43  1  1  0  0  0
 22 44  1  1  0  0  0
 24 45  1  1  0  0  0
M  CHG  2  31  -1  36   1
M  END
> <DATABASE_ID>
CHEM007533

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C26H45NO7S.Na/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29;/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34);/q;+1/p-1/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-;/m1./s1

> <INCHI_KEY>
JAJWGJBVLPIOOH-IZYKLYLVSA-M

> <FORMULA>
C26H44NNaO7S

> <MOLECULAR_WEIGHT>
537.69

> <EXACT_MASS>
537.27361821

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
56.914495115338184

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium (4R)-N-(2-sulfoethyl)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanecarboximidate

> <ALOGPS_LOGP>
0.99

> <JCHEM_LOGP>
0.3408975405665377

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.9882571249191536

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.1986326917614374

> <JCHEM_PKA_STRONGEST_BASIC>
6.047451960426587

> <JCHEM_POLAR_SURFACE_AREA>
150.48000000000002

> <JCHEM_REFRACTIVITY>
143.2665

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium (4R)-N-(2-sulfoethyl)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanecarboximidate

> <JCHEM_VEBER_RULE>
0

> <NAME>
SODIUM TAUROCHOLATE

> <CAS>
145-42-6

$$$$