Testosterone.mol
  Mrv0541 02231218472D          

 37 40  0  0  0  0            999 V2000
    4.3637    2.2911    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5773    1.4942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1502    3.0880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1606    2.5046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5668    2.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3533    1.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5564    1.0672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7317   -1.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4462   -1.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4462   -2.6755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1606   -3.0880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7317   -3.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0172   -2.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3027   -3.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5883   -2.6755    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8738   -3.0880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5883   -1.8505    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8738   -1.4380    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0892   -1.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3957   -1.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0892   -0.3580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1658    0.4266    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9627    0.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1762    1.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9731    1.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1866    2.4474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4176    1.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8738   -0.6130    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8738    0.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5883   -0.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3027   -0.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3027   -1.4380    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0172   -1.8505    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0172   -1.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3027   -2.2630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5883   -1.0255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8738   -2.2630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  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
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
  7 25  1  0  0  0  0
 22 27  1  6  0  0  0
 21 28  1  0  0  0  0
 18 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 17 32  1  0  0  0  0
 32 33  1  0  0  0  0
  8 33  1  0  0  0  0
 13 33  1  0  0  0  0
 33 34  1  1  0  0  0
 32 35  1  6  0  0  0
 17 36  1  1  0  0  0
 18 37  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0000874

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@]12CC[C@H]([C@H](C)CCC(=O)NCCS(O)(=O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@H](O)CC2C[C@H](O)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-VSHSPWMTSA-N

> <FORMULA>
C26H45NO6S

> <MOLECULAR_WEIGHT>
499.704

> <EXACT_MASS>
499.296758867

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
56.31483483270271

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4R)-4-[(1S,2S,5R,9S,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido]ethane-1-sulfonic acid

> <ALOGPS_LOGP>
1.38

> <JCHEM_LOGP>
0.807690128656568

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.476975367288986

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.9904349518067441

> <JCHEM_PKA_STRONGEST_BASIC>
0.17721186234513886

> <JCHEM_POLAR_SURFACE_AREA>
123.93

> <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,9S,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido]ethanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000874

> <GENERIC_NAME>
Tauroursodeoxycholic acid

> <SYNONYMS>
2-(((3-alpha,5-beta,7-beta)-3,7-Dihydroxy-24-oxocholan-24-yl) amino)ethanesulfonate; 2-(((3-alpha,5-beta,7-beta)-3,7-Dihydroxy-24-oxocholan-24-yl) amino)ethanesulfonic acid; 2-(((3-alpha,5-beta,7-beta)-3,7-dihydroxy-24-oxocholan-24-yl)amino)-Ethanesulfonate; 2-(((3-alpha,5-beta,7-beta)-3,7-dihydroxy-24-oxocholan-24-yl)amino)-Ethanesulfonic acid; 3a,7b-Dihydroxy-5b-cholanoyltaurine; N-(3-alpha,7-beta-dihydroxy-5-beta-cholan-24-oyl)-Taurine; Tauroursodeoxycholate; Tauroursodeoxycholic acid; TUDCA; UR 906; Ursodeoxycholyltaurine

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