Mrv1652303102016462D          

 41 44  0  0  1  0            999 V2000
   15.5617  -16.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8427  -15.2370    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0177  -15.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6052  -14.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0177  -13.8081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8427  -13.8081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2552  -13.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8427  -12.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0177  -12.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6052  -11.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0177  -10.9502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7802  -11.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3677  -10.9502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3677  -12.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5427  -12.3791    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1302  -11.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3052  -11.6646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8927  -10.9502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3052  -10.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1302  -10.2357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8927   -9.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0677   -9.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6551   -8.8068    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8301   -8.8068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0677   -8.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8927   -8.0923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6551   -7.3778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8927  -12.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0677  -12.3791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3052  -13.0936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1302  -13.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5427  -13.8081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1302  -14.5225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3677  -13.8081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7802  -13.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6052  -13.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2552  -14.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0622  -14.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1484  -15.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3947  -15.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2232  -16.6571    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 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 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
 25 27  2  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  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>
BMDB0095949

> <DATABASE_NAME>
bmdb

> <SMILES>
C[C@]12CCC3C(CCC4=C3C=C(SC[C@@H](NC(=O)CC[C@@H](N)C(O)=O)C(=O)NCC(O)=O)C(O)=C4O)C1CCC2=O

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

> <INCHI_KEY>
UKCFCQKNUGHMIT-GEAYSQNSSA-N

> <FORMULA>
C28H37N3O9S

> <MOLECULAR_WEIGHT>
591.673

> <EXACT_MASS>
591.225050487

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
62.05870252918048

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

> <ALOGPS_LOGP>
-0.86

> <JCHEM_LOGP>
-1.17385505521978

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.313448374342548

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7319797068032097

> <JCHEM_PKA_STRONGEST_BASIC>
9.119352440040876

> <JCHEM_POLAR_SURFACE_AREA>
216.34999999999997

> <JCHEM_REFRACTIVITY>
148.69639999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.23e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0095949

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

$$$$