Mrv1652310181922572D          

 42 45  0  0  0  0            999 V2000
 9999.649410001.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5114 9999.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.3695 9997.7170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.6549 9998.1285    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 9994.2432 9998.8431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.0686 9998.8431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9993.9382 9997.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5114 9997.3033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2240 9998.5503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9366 9999.7851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6494 9998.5503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7975 9999.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0830 9998.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0830 9998.1317    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9996.7975 9997.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5097 9998.9568    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.5097 9998.1317    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.2242 9997.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9387 9998.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.937110000.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.222610000.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2226 9999.3783    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.9371 9998.9659    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.651610000.2033    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.6516 9999.3783    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.4362 9999.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.9211 9999.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.436210000.4583    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.436210001.2833    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.149910001.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.865510001.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.579210001.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.294910001.2833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10004.008510001.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.724210001.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.439910001.6958    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
10005.852410002.4115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10005.027410002.4115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10006.155510001.2833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.579210002.5208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.721210001.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.149910000.8708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
 12 13  1  0  0  0  0
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 14  3  1  6  0  0  0
 15 17  1  0  0  0  0
 17  8  1  1  0  0  0
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 16  2  1  1  0  0  0
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 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
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 29 41  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
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 32 40  2  0  0  0  0
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 28 24  1  0  0  0  0
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 20 24  1  0  0  0  0
 24  1  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB023028

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C26H45NO8S2/c1-17(4-9-24(28)27-14-15-36(29,30)31)21-7-8-22-20-6-5-18-16-19(35-37(32,33)34)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23H,4-16H2,1-3H3,(H,27,28)(H,29,30,31)(H,32,33,34)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1

> <INCHI_KEY>
HSNPMXROZIQAQD-GBURMNQMSA-N

> <FORMULA>
C26H45NO8S2

> <MOLECULAR_WEIGHT>
563.767

> <EXACT_MASS>
563.258658801

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
61.46919818999537

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.12

> <JCHEM_LOGP>
1.2383031872909969

> <ALOGPS_LOGS>
-5.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-0.6226732220547602

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.613557186637399

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1053721686589895

> <JCHEM_POLAR_SURFACE_AREA>
147.07

> <JCHEM_REFRACTIVITY>
139.07829999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.36e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB023028

> <GENERIC_NAME>
Taurolithocholic acid 3-sulfate

$$$$