Mrv0541 02231219322D          

 33 36  0  0  1  0            999 V2000
   18.4753   -6.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4753   -6.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1897   -7.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9042   -6.9382    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.9042   -6.1132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.1897   -5.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6187   -7.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3331   -6.9382    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.3331   -6.1132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.6187   -5.7006    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.0477   -5.7006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.0477   -4.8756    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.3331   -4.4631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.6187   -4.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8323   -5.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3173   -5.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8323   -4.6207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.1339   -4.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0873   -3.8361    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.6187   -6.5257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9042   -5.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3331   -5.2881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1339   -6.5212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8942   -3.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1492   -2.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9562   -2.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2111   -1.9238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5950   -4.4412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5352   -3.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0476   -7.3507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9238   -7.7137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5082   -3.3215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3331   -3.6381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 12 18  1  1  0  0  0
 17 19  1  0  0  0  0
 10 20  1  6  0  0  0
  5 21  1  1  0  0  0
  9 22  1  1  0  0  0
 11 23  1  6  0  0  0
 24 19  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 17 28  1  6  0  0  0
 19 29  1  6  0  0  0
  8 30  1  1  0  0  0
  4 31  1  1  0  0  0
 32 26  2  0  0  0  0
 13 33  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0086976

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H40O4/c1-14(7-10-21(27)28)16-8-9-17-22-18(13-20(26)24(16,17)3)23(2)11-5-4-6-15(23)12-19(22)25/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1

> <INCHI_KEY>
ZHCAAZIHTDCFJX-BJMHMCHXSA-N

> <FORMULA>
C24H40O4

> <MOLECULAR_WEIGHT>
392.572

> <EXACT_MASS>
392.292659768

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
46.319761429726455

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R)-4-[(1S,2S,7S,9S,10R,11S,14R,15R,16S)-9,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
3.869212983666668

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.475011784581372

> <JCHEM_PKA_STRONGEST_BASIC>
-0.1879036357499263

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
109.11979999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7β,12α-dihydroxycholanoic acid

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0086976

> <GENERIC_NAME>
7b,12a-Dihydroxycholanoic acid

$$$$