9270
  -OEChem-10051719243D

 60 63  0     1  0  0  0  0  0999 V2000
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   -6.1233    0.3541    0.1729 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4882    0.1116    0.7267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0056   -1.6195    0.9873 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212   -0.2577   -0.4909 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6807    0.9288    0.1660 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2496    1.0972   -0.3528 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5527   -0.2046   -0.0545 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8375   -0.0911    0.1385 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6510   -1.5478   -0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6580    2.0912    0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1746   -1.4663   -0.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0129   -0.0923   -0.5849 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0553    1.4446    0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4524    2.3055    0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5292   -0.1445   -2.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6716    1.1890   -0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8721    2.4553   -0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8304   -1.3532   -0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3285   -1.1235   -0.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9262   -0.5833    1.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9067    1.2159    0.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7915    0.0099    0.5465 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1248   -0.5644   -0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9984   -0.9841    2.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0580   -1.3163   -1.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0346   -0.6624    0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1022   -0.4400   -0.8023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5967    0.7410    1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2689    1.2658   -1.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6059   -0.3112    1.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6640   -1.7407    0.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1259   -2.4149   -0.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5184    2.8466    0.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5350    2.5905   -0.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0989   -1.5063   -1.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3256   -2.3680   -0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9769   -0.0241   -1.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6533    1.7547   -0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5715    1.8201    0.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1035    3.2250    0.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4780    2.1968    1.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0394   -1.0219   -2.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5559   -0.0863   -2.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0953    0.7367   -2.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8321    2.7050   -1.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3550    3.3023    0.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6143   -1.6633    0.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5369   -2.1850   -0.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8433   -2.0615   -0.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3176    2.1564    0.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0621   -1.3397    3.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB00823

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12CC[C@@](OC(C)=O)(C#C)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CC[C@H](OC(C)=O)C=C3CC[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H32O4/c1-5-24(28-16(3)26)13-11-22-21-8-6-17-14-18(27-15(2)25)7-9-19(17)20(21)10-12-23(22,24)4/h1,14,18-22H,6-13H2,2-4H3/t18-,19-,20+,21+,22-,23-,24-/m0/s1

> <INCHI_KEY>
ONKUMRGIYFNPJW-KIEAKMPYSA-N

> <FORMULA>
C24H32O4

> <MOLECULAR_WEIGHT>
384.5085

> <EXACT_MASS>
384.230059512

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
44.13225335893861

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3aS,3bR,7S,9aR,9bS,11aS)-7-(acetyloxy)-1-ethynyl-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl acetate

> <ALOGPS_LOGP>
3.99

> <JCHEM_LOGP>
3.6881402700000017

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.728312793878715

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
106.62490000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.97e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$