Mrv1652310011600282D          

 42 45  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
    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
    0.3385   -3.2776    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  0  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  1  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
   -0.1679   -3.9290    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  0  0  0  0  0  0  0  0  0  0  0
    0.1430   -4.6932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851   -3.8161    0.0000 O   0  0  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
 14  1  1  1  0  0  0
 14  4  1  0  0  0  0
 15 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16  8  1  0  0  0  0
 16 10  1  0  0  0  0
 17  5  1  0  0  0  0
 17 14  1  0  0  0  0
 18  6  1  0  0  0  0
 19 12  1  0  0  0  0
 20 11  1  0  0  0  0
 21 12  1  0  0  0  0
 22  7  1  0  0  0  0
 23 13  1  0  0  0  0
 24 18  1  0  0  0  0
 24 19  1  0  0  0  0
 24 20  1  0  0  0  0
 25  2  1  1  0  0  0
 25  9  1  0  0  0  0
 25 15  1  0  0  0  0
 25 19  1  0  0  0  0
 26  3  1  1  0  0  0
 26 17  1  0  0  0  0
 26 18  1  0  0  0  0
 26 21  1  0  0  0  0
 27 13  1  4  0  0  0
 27 22  2  0  0  0  0
 16 28  1  6  0  0  0
 20 29  1  1  0  0  0
 21 30  1  6  0  0  0
 31 22  1  0  0  0  0
 32 23  2  0  0  0  0
 33 23  1  0  0  0  0
 14 34  1  6  0  0  0
 15 35  1  1  0  0  0
 16 36  1  1  0  0  0
 37 17  1  0  0  0  0
 18 38  1  6  0  0  0
 19 39  1  6  0  0  0
 20 40  1  6  0  0  0
 21 41  1  1  0  0  0
 24 42  1  1  0  0  0
M  END
> <DATABASE_ID>
BMDB0000331

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@](C)(CCC(O)=NCC(O)=O)C1([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/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17?,18+,19+,20+,21+,24+,25+,26-/m1/s1

> <INCHI_KEY>
RFDAIACWWDREDC-FSQFRIRYSA-N

> <FORMULA>
C26H43NO6

> <MOLECULAR_WEIGHT>
465.631

> <EXACT_MASS>
465.309038109

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
51.85309900366116

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(4R)-1-hydroxy-4-[(1S,2S,5R,7S,9S,10R,11S,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentylidene]amino}acetic acid

> <ALOGPS_LOGP>
2.35

> <JCHEM_LOGP>
2.1968153439999982

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.8761611812742345

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.834688166384448

> <JCHEM_PKA_STRONGEST_BASIC>
1.8257637871940706

> <JCHEM_POLAR_SURFACE_AREA>
130.58

> <JCHEM_REFRACTIVITY>
124.11449999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(4R)-1-hydroxy-4-[(1S,2S,5R,7S,9S,10R,11S,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentylidene]amino}acetic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000331

> <GENERIC_NAME>
3a,7b,12a-Trihydroxyoxocholanyl-Glycine

> <SYNONYMS>
3alpha,7beta,12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-cholylglycine

$$$$