Mrv1572004201615532D          

 56 61  0  0  1  0            999 V2000
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    8.1041   -2.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4481   -1.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5754   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3844   -2.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1708    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7345    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5693   -4.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2253   -5.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6611    0.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8566    2.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2890   -4.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9450   -4.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8439    0.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0393    2.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3557   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640    2.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6360   -1.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0812    2.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1966   -3.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7157    1.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.7029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4830    0.0722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6708    0.2174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5660    0.9666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5435   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424    1.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905    0.9934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3814   -4.9691    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    9.4769   -3.9028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5330    1.7050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0117   -1.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0685    0.7409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7557    0.8111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 13 11  1  0  0  0  0
 15 14  1  0  0  0  0
 17 16  1  0  0  0  0
 22 18  1  0  0  0  0
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 38 37  1  0  0  0  0
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 51 40  1  0  0  0  0
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 36 53  1  1  0  0  0
 37 54  1  6  0  0  0
 38 55  1  1  0  0  0
 39 56  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM016158

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(OC(=O)CC5=CC=C(C=C5)N(CCCl)CCCl)=CC=C4[C@@]3([H])CC[C@]12C)OC(=O)CC1=CC=C(C=C1)N(CCCl)CCCl

> <INCHI_IDENTIFIER>
InChI=1S/C42H50Cl4N2O4/c1-42-17-16-36-35-13-11-34(51-40(49)26-29-2-7-32(8-3-29)47(22-18-43)23-19-44)28-31(35)6-12-37(36)38(42)14-15-39(42)52-41(50)27-30-4-9-33(10-5-30)48(24-20-45)25-21-46/h2-5,7-11,13,28,36-39H,6,12,14-27H2,1H3/t36-,37-,38+,39+,42+/m1/s1

> <INCHI_KEY>
LRSFXIJGHRPOQQ-VZRQQIPSSA-N

> <FORMULA>
C42H50Cl4N2O4

> <MOLECULAR_WEIGHT>
788.67

> <EXACT_MASS>
786.2524689

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
87.8748297821381

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,10R,11S,14S,15S)-14-[(2-{4-[bis(2-chloroethyl)amino]phenyl}acetyl)oxy]-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-5-yl 2-{4-[bis(2-chloroethyl)amino]phenyl}acetate

> <ALOGPS_LOGP>
8.20

> <JCHEM_LOGP>
10.640179767333333

> <ALOGPS_LOGS>
-8.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.9886179476619175

> <JCHEM_POLAR_SURFACE_AREA>
59.08000000000001

> <JCHEM_REFRACTIVITY>
213.88190000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.85e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,10R,11S,14S,15S)-14-[(2-{4-[bis(2-chloroethyl)amino]phenyl}acetyl)oxy]-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-5-yl 2-{4-[bis(2-chloroethyl)amino]phenyl}acetate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Oestradiol mustard

> <CAS>
22966-79-6

$$$$