Mrv0541 04191212172D          

 32 35  0  0  1  0            999 V2000
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    0.3045   -1.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3045    1.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2885    0.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1245   -0.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100    0.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100   -1.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3045   -0.2714    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.4100   -0.6839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8036    2.0461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9824   -2.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1258    0.1411    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9824   -3.5714    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9824   -0.2714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 19 17  1  0  0  0  0
 19  1  1  0  0  0  0
 13 15  1  0  0  0  0
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  8  9  1  0  0  0  0
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 17 18  1  1  0  0  0
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  3 23  1  1  0  0  0
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 24 25  1  0  0  0  0
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 26 27  1  0  0  0  0
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 29 31  1  0  0  0  0
 24 32  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01196

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OC(=O)N(CCCl)CCCl)C=C3CC[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H31Cl2NO3/c1-23-9-8-18-17-5-3-16(29-22(28)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)27/h3,5,14,18-21,27H,2,4,6-13H2,1H3/t18-,19-,20+,21+,23+/m1/s1

> <INCHI_KEY>
FRPJXPJMRWBBIH-RBRWEJTLSA-N

> <FORMULA>
C23H31Cl2NO3

> <MOLECULAR_WEIGHT>
440.403

> <EXACT_MASS>
439.168099277

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.3061367345508569e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
47.96210829205951

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3aS,3bR,9bS,11aS)-1-hydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl N,N-bis(2-chloroethyl)carbamate

> <ALOGPS_LOGP>
4.97

> <JCHEM_LOGP>
5.09911391

> <ALOGPS_LOGS>
-6.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.37769223665565

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8839974156868172

> <JCHEM_POLAR_SURFACE_AREA>
49.77

> <JCHEM_REFRACTIVITY>
116.21289999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.85e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01196

> <SECONDARY_ACCESSION_NUMBERS>
APRD00625

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Estramustine

> <SYNONYMS>
17β-Estradiol 3-(bis(2-chloroethyl)carbamate); Estradiol 3-(N,N-bis(2-chloroethyl)carbamate); Estramustina; Estramustine; Estramustinum

> <PRODUCTS>
Emcyt; Emcyt Cap 140mg

> <INTERNATIONAL_BRANDS>
Estracit; Estracyt

> <SALTS>
Estramustin sodium phosphate

$$$$