Mrv1652303102016462D          

 41 44  0  0  1  0            999 V2000
   16.5819   -3.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7696   -3.1915    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.1821   -3.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7696   -4.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9446   -4.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5321   -3.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7071   -3.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2946   -4.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7071   -5.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2946   -6.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4696   -6.0494    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.0571   -6.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2321   -6.7639    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8195   -6.0494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9945   -6.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5820   -6.7639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5820   -5.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9945   -4.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5820   -3.9060    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7570   -3.9060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9945   -3.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8195   -3.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5820   -2.4771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8195   -7.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9945   -7.4784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2321   -8.1928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8195   -8.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2321   -9.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8195  -10.3363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0571   -9.6218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7071   -6.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2946   -7.4784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5321   -6.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9446   -7.4784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9446   -6.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5321   -5.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9446   -3.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6896   -2.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3571   -1.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0245   -2.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8091   -2.1520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2 37  1  0  0  0  0
  2 40  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
  5 36  1  0  0  0  0
  6  7  1  0  0  0  0
  6 37  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
  9 36  2  0  0  0  0
 10 11  1  0  0  0  0
 10 31  2  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
 13 24  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  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  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0095948

> <DATABASE_NAME>
bmdb

> <SMILES>
C[C@]12CCC3C(CCC4=C3C=C(O)C(O)=C4SC[C@@H](NC(=O)CC[C@@H](N)C(O)=O)C(=O)NCC(O)=O)C1CCC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H37N3O9S/c1-28-9-8-13-14(17(28)4-6-21(28)33)2-3-15-16(13)10-20(32)24(37)25(15)41-12-19(26(38)30-11-23(35)36)31-22(34)7-5-18(29)27(39)40/h10,13-14,17-19,32,37H,2-9,11-12,29H2,1H3,(H,30,38)(H,31,34)(H,35,36)(H,39,40)/t13?,14?,17?,18-,19-,28+/m1/s1

> <INCHI_KEY>
ZKSQMGPMDHYFMB-GEAYSQNSSA-N

> <FORMULA>
C28H37N3O9S

> <MOLECULAR_WEIGHT>
591.673

> <EXACT_MASS>
591.225050487

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
61.79303846023221

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-4-{[(1S)-1-[(carboxymethyl)carbamoyl]-2-{[(15S)-4,5-dihydroxy-15-methyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-6-yl]sulfanyl}ethyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-0.84

> <JCHEM_LOGP>
-1.1531970608101174

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.238483005677737

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7218717378141193

> <JCHEM_PKA_STRONGEST_BASIC>
9.123220258637884

> <JCHEM_POLAR_SURFACE_AREA>
216.34999999999997

> <JCHEM_REFRACTIVITY>
148.69639999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-amino-4-{[(1S)-1-(carboxymethylcarbamoyl)-2-{[(15S)-4,5-dihydroxy-15-methyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-6-yl]sulfanyl}ethyl]carbamoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0095948

> <GENERIC_NAME>
2-Hydroxyestrone-4-S-glutathione

$$$$