Mrv1652310011600392D          

 42 45  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
    2.0226    1.0135    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
   -4.9373    5.4684    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
    1.6596    1.7644    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
    2.8347    0.8683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1077    1.6121    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 22  1  0  0  0  0
 30 23  1  0  0  0  0
 34 13  1  0  0  0  0
 34 31  1  0  0  0  0
 34 32  2  0  0  0  0
 34 33  2  0  0  0  0
 16 35  1  6  0  0  0
 17 36  1  6  0  0  0
 18 37  1  6  0  0  0
 19 38  1  1  0  0  0
 20 39  1  1  0  0  0
 21 40  1  1  0  0  0
 41 22  1  0  0  0  0
 24 42  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0000951

> <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])(O)C[C@]4([H])C[C@]([H])(O)CC[C@]4(C)[C@@]3([H])CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22?,24+,25+,26-/m1/s1

> <INCHI_KEY>
BHTRKEVKTKCXOH-VLYLQVOASA-N

> <FORMULA>
C26H45NO6S

> <MOLECULAR_WEIGHT>
499.71

> <EXACT_MASS>
499.296759347

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
56.718136477760766

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.63

> <JCHEM_LOGP>
1.573479238963082

> <ALOGPS_LOGS>
-4.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.057058111254605

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.149053233781637

> <JCHEM_PKA_STRONGEST_BASIC>
6.11515564001576

> <JCHEM_POLAR_SURFACE_AREA>
127.42000000000002

> <JCHEM_REFRACTIVITY>
131.20069999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000951

> <GENERIC_NAME>
Taurochenodesoxycholic acid

> <SYNONYMS>
12-Deoxycholyltaurine; 12-Desoxycholyltaurine; 3a,7a-Dihydroxy-N-(2-sulfoethyl)-5b-cholan-24-amide; Chenodeoxycholyltaurine; Chenyltaurine; N-(3a,7a-dihydroxy-5b-cholan-24-oyl)-Taurine; Taurochenodeoxycholate; Taurochenodeoxycholic acid; Taurochenodesoxycholate; Taurochenodesoxycholic acid

$$$$