Mrv1652309201916022D          

 39 42  0  0  0  0            999 V2000
 9998.933710001.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7957 9999.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9358 9997.7170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.6538 9997.7170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7957 9997.3033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5083 9998.5503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2209 9999.7851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9337 9998.5503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5078 9999.3714    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.5078 9997.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2223 9998.1338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.2223 9998.9589    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9996.0810 9999.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.3665 9998.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.3665 9998.1324    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9996.0810 9997.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7955 9998.1324    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9996.7955 9998.9575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.220310000.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.505810000.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.934810000.2053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.9348 9999.3803    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.7194 9999.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.2043 9999.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.719610001.2909    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.434010001.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.150010001.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.863910001.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.579810001.2909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10003.293710001.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.009710001.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.725710001.7035    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
10005.138310002.4195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.313010002.4195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10005.441710001.2909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.863910002.5288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.004710001.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.434010000.8782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.719410000.4603    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 11  3  1  6  0  0  0
 20  9  1  0  0  0  0
  9  6  1  6  0  0  0
 12  7  1  1  0  0  0
 15  4  1  6  0  0  0
  9 18  1  0  0  0  0
 18  2  1  1  0  0  0
 17 10  1  0  0  0  0
 17  5  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 37  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 36  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
 39 25  1  0  0  0  0
 39 38  1  6  0  0  0
 39 21  1  0  0  0  0
 39 24  1  0  0  0  0
 22  8  1  6  0  0  0
 12 22  1  0  0  0  0
 19 21  1  0  0  0  0
 21  1  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB022335

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@]1(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)[C@H](C)CCC(=O)NCCS(O)(=O)=O

> <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-BJLOMENOSA-N

> <FORMULA>
C26H45NO6S

> <MOLECULAR_WEIGHT>
499.704

> <EXACT_MASS>
499.296758867

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
56.655747046215936

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(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]pentanamido]ethane-1-sulfonic acid

> <ALOGPS_LOGP>
1.38

> <JCHEM_LOGP>
1.0968020386753499

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.47697536728532

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.8004715356003853

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3160397423134701

> <JCHEM_POLAR_SURFACE_AREA>
123.92999999999999

> <JCHEM_REFRACTIVITY>
130.67899999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(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]pentanamido]ethanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022335

> <GENERIC_NAME>
Taurochenodesoxycholic acid

$$$$