19-norepiandrosterone.mol
  Mrv0541 02231219342D          

 38 41  0  0  0  0            999 V2000
    3.9215    2.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8110    2.0926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6259    2.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4023    3.6330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7364    3.1209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0219   -2.8080    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0219   -1.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3074   -1.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3074   -3.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5929   -2.8080    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8785   -3.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1640   -2.8080    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1640   -1.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4495   -1.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3351   -1.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8200   -1.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3351   -0.4906    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5900    0.2941    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4049    0.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7005    1.1933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5154    1.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0380    0.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4495   -0.7455    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3633    0.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1640   -0.3330    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8785   -0.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8785   -1.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5929   -1.9830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5929   -1.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1640    0.4920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8785    0.9045    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4660    1.6190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2910    0.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5929    1.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0346    0.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4495   -3.2205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7364   -3.2205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5929   -3.6330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 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 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 22  1  6  0  0  0
 17 23  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 13 27  1  0  0  0  0
 27 28  1  0  0  0  0
  8 28  1  0  0  0  0
 10 28  1  0  0  0  0
 28 29  1  1  0  0  0
 31 32  2  0  0  0  0
 31 33  2  0  0  0  0
 31 34  1  0  0  0  0
 30 31  1  0  0  0  0
 25 30  1  6  0  0  0
 21 35  2  0  0  0  0
 12 36  1  6  0  0  0
  6 37  1  6  0  0  0
 10 38  1  1  0  0  0
  2 21  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB023038

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@]12C[C@H](O)CC[C@]1(C)C1C[C@H](OS(O)(=O)=O)[C@]3(C)[C@H](CCC3C1[C@H](O)C2)[C@H](C)CCC(=O)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H43NO9S/c1-14(4-7-22(30)27-13-23(31)32)17-5-6-18-24-19(12-21(26(17,18)3)36-37(33,34)35)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-29H,4-13H2,1-3H3,(H,27,30)(H,31,32)(H,33,34,35)/t14-,15+,16-,17-,18?,19?,20-,21+,24?,25+,26-/m1/s1

> <INCHI_KEY>
JZLKXIMBAHDSBJ-NLKBZSSJSA-N

> <FORMULA>
C26H43NO9S

> <MOLECULAR_WEIGHT>
545.686

> <EXACT_MASS>
545.265852669

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
57.21147989679887

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4R)-4-[(2S,5R,7S,9R,14R,15R,16S)-5,9-dihydroxy-2,15-dimethyl-16-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido]acetic acid

> <ALOGPS_LOGP>
-0.22

> <JCHEM_LOGP>
0.030601251154580792

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.7733120728410596

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.1861693787888745

> <JCHEM_PKA_STRONGEST_BASIC>
-0.24240961317578857

> <JCHEM_POLAR_SURFACE_AREA>
170.45999999999998

> <JCHEM_REFRACTIVITY>
133.5846

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.83e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(4R)-4-[(2S,5R,7S,9R,14R,15R,16S)-5,9-dihydroxy-2,15-dimethyl-16-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido]acetic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB023038

> <GENERIC_NAME>
N-[(3a,5b,7a,12a)-3,7-Dihydroxy-24-oxo-12-(sulfooxy)cholan-24-yl]-glycine

$$$$