235905
  -OEChem-10051719353D

 54 57  0     1  0  0  0  0  0999 V2000
    4.0356    1.1007    1.0505 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6354    0.6219    0.6855 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9499   -0.6847    0.2284 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5367   -0.7368    0.5949 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2670    0.4598   -0.0848 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1147    0.3225    0.2896 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9429    1.7915   -0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8712   -1.7764    0.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5746    1.8107    0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2852   -1.1735    0.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7809    0.4675    0.2806 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1880   -2.0604    0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5504    0.8633    2.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6644   -2.0887    0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4081   -0.8944    0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4663    0.5467   -1.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5205    1.6101   -0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0323    1.4183   -0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5742   -1.0426   -0.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4145    0.1028   -1.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8808    0.1530   -1.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2289   -0.8115   -2.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9967   -0.7500   -0.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6506   -0.6553    1.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1904    0.3125   -1.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0877    1.7181   -1.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3820    2.7477    0.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7925   -2.6968    0.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6351   -2.0289    1.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7756    2.1017    1.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0045    2.6011   -0.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7988   -1.2850    1.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8696   -1.7514   -0.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8740    0.6509    1.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6837   -2.9049    0.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0824   -2.2025   -0.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0181    1.8186    2.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5236    0.9057    2.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0607    0.0840    2.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7558   -2.0910    1.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1058   -3.0282    0.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3820    1.6123   -1.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7824    0.0086   -1.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1793    1.6763   -1.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2838    2.5697    0.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8612    2.0379    0.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5212    2.2518   -0.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3950    1.4281    0.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9705   -2.0384   -0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3127    0.1886   -2.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4690   -0.1093   -0.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6729    0.7003   -0.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2745   -1.0437   -2.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4852   -1.3841   -2.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 46  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 24  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 25  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 15  1  0  0  0  0
 11 17  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 15  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 19  2  0  0  0  0
 16 21  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 20  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 20  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 22  2  0  0  0  0
 21 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01431

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O/c1-3-12-21(22)14-11-19-18-9-8-15-6-4-5-7-16(15)17(18)10-13-20(19,21)2/h3,6,16-19,22H,1,4-5,7-14H2,2H3/t16-,17+,18+,19-,20-,21-/m0/s1

> <INCHI_KEY>
ATXHVCQZZJYMCF-XUDSTZEESA-N

> <FORMULA>
C21H32O

> <MOLECULAR_WEIGHT>
300.4782

> <EXACT_MASS>
300.245315646

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
6.713747038726962e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
37.18275719479814

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
5.14

> <JCHEM_LOGP>
4.828528498666667

> <ALOGPS_LOGS>
-5.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.17303499701586306

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
93.1439

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.58e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$