Mrv1652303102016462D          

 41 44  0  0  1  0            999 V2000
   10.0536  -12.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5848  -13.1246    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9973  -12.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8223  -12.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2348  -13.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8223  -13.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2348  -14.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0598  -14.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4723  -13.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2973  -13.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7098  -13.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5348  -13.1246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2973  -12.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7098  -11.6956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4723  -12.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0598  -11.6956    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.2348  -11.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8223  -10.9811    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2348  -10.2666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8223   -9.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9973   -9.5522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2348   -8.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8223   -8.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2348   -7.4088    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8223   -6.6943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0598   -7.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4723   -8.1232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4723   -6.6943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9973  -10.9811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5848  -11.6956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5848  -10.2666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7598  -10.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3473   -9.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7598   -8.8377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5223   -9.5522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0598  -13.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9973  -13.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4453  -14.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6915  -14.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7778  -13.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1647  -12.7441    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  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  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>
BMDB0095947

> <DATABASE_NAME>
bmdb

> <SMILES>
C[C@]12CCC3C(CCC4=C3C(SC[C@@H](NC(=O)CC[C@@H](N)C(O)=O)C(=O)NCC(O)=O)=C(O)C(O)=C4)C1CCC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H37N3O9S/c1-28-9-8-15-14(16(28)4-6-20(28)33)3-2-13-10-19(32)24(37)25(23(13)15)41-12-18(26(38)30-11-22(35)36)31-21(34)7-5-17(29)27(39)40/h10,14-18,32,37H,2-9,11-12,29H2,1H3,(H,30,38)(H,31,34)(H,35,36)(H,39,40)/t14?,15?,16?,17-,18-,28+/m1/s1

> <INCHI_KEY>
DGWRLJJHHOOYBF-DVFAMAHMSA-N

> <FORMULA>
C28H37N3O9S

> <MOLECULAR_WEIGHT>
591.673

> <EXACT_MASS>
591.225050487

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
60.721794910310365

> <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-3-yl]sulfanyl}ethyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-0.94

> <JCHEM_LOGP>
-1.1526851351972631

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.2369981268656214

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.71960480775134

> <JCHEM_PKA_STRONGEST_BASIC>
9.129095686667297

> <JCHEM_POLAR_SURFACE_AREA>
216.34999999999997

> <JCHEM_REFRACTIVITY>
148.69639999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.24e-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-3-yl]sulfanyl}ethyl]carbamoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0095947

> <GENERIC_NAME>
2-Hydroxyestrone-1-S-glutathione

$$$$