18140
  -OEChem-10051721403D

 60 63  0     1  0  0  0  0  0999 V2000
    7.1253    2.6743    0.8088 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1790   -4.1411   -0.6759 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.9488   -2.7453    1.7346 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8086    0.9909   -0.0294 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4779   -1.2596    0.3946 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6507   -0.4720    0.1336 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7121   -0.6332    0.4573 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0222   -0.3387   -0.8953 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6115    1.1467   -1.0631 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8473    1.7672    0.1338 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7435   -2.1775    0.4540 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8860   -0.0485    1.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9206   -1.4100   -0.9708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5859    1.4393    1.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4169   -2.6098   -0.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8996    1.4728   -2.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1548   -0.0987    0.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3446    1.5112    0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4359    1.0583   -2.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6918    1.2340   -1.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526    1.6484    1.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7034    1.0514   -1.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8323    1.4699    1.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608    1.1669    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2594   -0.3326    0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5687    0.6337   -0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2632   -1.7774    0.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0118    1.3287    1.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4332   -2.5494   -0.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7333   -0.5667   -1.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5663    1.6924   -1.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9208    2.8603    0.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5508   -2.5402   -0.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4267   -0.1902    2.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9374   -0.5870    1.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7199   -1.6996   -2.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9791   -1.0772   -0.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0496    1.8075    2.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5333    1.9932    1.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6862   -2.8911    0.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5556   -3.4887   -0.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4356    1.0338   -3.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9472    2.5612   -2.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7643   -0.5305   -0.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6366   -0.3500    1.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2016    0.9875    0.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9371    1.6438   -3.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3589    0.0086   -2.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8036   -2.4237    2.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9905    1.9106    2.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1997    0.8157   -2.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4124    1.5776    2.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0701    1.3578   -0.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4328    0.2528   -0.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6269   -2.3554    1.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2263   -1.6424    0.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5304    0.6352    1.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1543    1.7392    1.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727   -2.0067   -1.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4677   -2.7180   -1.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 29  1  0  0  0  0
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M  END
> <DATABASE_ID>
DBSALT000845

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FRPJXPJMRWBBIH-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CC12CCC3C(CCC4=CC(OC(=O)N(CCCl)CCCl)=CC=C34)C1CCC2O

> <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

> <INCHI_KEY>
FRPJXPJMRWBBIH-UHFFFAOYSA-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>
48.79265152336107

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
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>
49.769999999999996

> <JCHEM_REFRACTIVITY>
116.21289999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.85e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$