44369245
  -OEChem-02242012153D

 50 53  0     1  0  0  0  0  0999 V2000
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   -4.7736   -1.9018    0.6255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8432    0.5124   -0.2388 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6863    0.0342   -0.4642 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0809    1.0789    0.5129 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5464    1.2539    0.5029 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1016   -0.1778    0.1657 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2211   -0.0870    0.4359 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8379   -1.2634   -0.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5907    0.6355    1.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3413   -1.0162   -0.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8398   -0.2196    1.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0738    2.1945   -0.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.5814   -1.9008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7193    0.1043    0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4036    2.5342   -0.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2648    1.3238   -0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7922   -1.3853   -0.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5849   -0.9704    0.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6555    1.4447   -0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9633   -0.8403    0.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4987    0.3675   -0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3564   -2.3716   -0.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0528   -2.7930   -0.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5366    2.0601    0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2740    1.7475    1.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0854   -0.5855    1.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9714   -1.8195    0.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1805   -1.9327   -1.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8466    0.0527    2.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8246    1.5128    2.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1384   -0.6135   -1.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1687   -1.9875   -0.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6818    0.1707    2.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6451   -1.2395    2.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2119    1.7389   -1.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6550    3.1241   -0.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2444    1.5857   -1.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8443    0.6403   -2.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4444   -0.0675   -2.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7521    3.0631   -1.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5194    3.2162    0.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7666    0.8476    0.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1781   -1.9185    0.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0761    2.3937   -0.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8562   -3.2468   -1.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0307    1.4163   -0.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7145   -3.5811   -0.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1294   -3.2536   -0.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5577   -2.2655   -1.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 43  1  0  0  0  0
  2 21  1  0  0  0  0
  2 24  1  0  0  0  0
  3 22  1  0  0  0  0
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  4  9  1  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET03022

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=C(O)C=C2CCC3C4CC[C@@](O)(C#C)C4(C)CCC3C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H26O3/c1-4-21(23)10-8-17-15-6-5-13-11-18(22)19(24-3)12-16(13)14(15)7-9-20(17,21)2/h1,11-12,14-15,17,22-23H,5-10H2,2-3H3/t14?,15?,17?,20?,21-/m0/s1

> <INCHI_KEY>
NRGDXTWZJCEVEB-INNWFDODSA-N

> <FORMULA>
C21H26O3

> <MOLECULAR_WEIGHT>
326.436

> <EXACT_MASS>
326.188194697

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0005115406186076505

> <JCHEM_AVERAGE_POLARIZABILITY>
37.61992043603384

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R)-1-ethynyl-8-methoxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,7-diol

> <ALOGPS_LOGP>
3.49

> <JCHEM_LOGP>
3.739681822333333

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.594918895351594

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.290895837805815

> <JCHEM_PKA_STRONGEST_BASIC>
-1.663520774678636

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
93.83769999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R)-6-{[(1R,3aS,3bR,9bS,11aS)-1-ethynyl-1-hydroxy-11a-methyl-2H,3H,3aH,3bH,4H,5H,9bH,10H,11H-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$