Mrv1909 09051915192D          

 36 40  0  0  0  0            999 V2000
    4.8735   -1.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0757    0.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4689   -2.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6568   -1.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0868   -1.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697   -1.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2523   -0.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6280    0.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0644   -0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8159    0.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8129   -1.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2677    1.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8238    2.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1949    0.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8640    0.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4752    1.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0008   -1.4996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7205   -0.7237    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9083   -0.5785    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3765   -1.2092    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5644   -1.0640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5404   -0.3149    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0467    0.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3447   -1.0141    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2841   -0.2880    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0602    2.0826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1410    1.6673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3703    0.8749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7358    1.1006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0602   -0.6033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5326   -0.8689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4402    0.0521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0962   -0.4333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8447   -1.8399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2280   -0.8347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3506   -0.4703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 16 12  1  0  0  0  0
 16 13  1  0  0  0  0
 16 14  2  0  0  0  0
 17  3  1  0  0  0  0
 17 11  1  0  0  0  0
 18  7  1  0  0  0  0
 18 17  1  0  0  0  0
 19  8  1  0  0  0  0
 18 19  1  0  0  0  0
 20  4  1  0  0  0  0
 19 20  1  0  0  0  0
 21  5  1  0  0  0  0
 20 21  1  0  0  0  0
 22  6  1  0  0  0  0
 23 15  1  0  0  0  0
 22 23  1  6  0  0  0
 24  1  1  6  0  0  0
 24  9  1  0  0  0  0
 24 11  1  0  0  0  0
 25  2  1  6  0  0  0
 25 10  1  0  0  0  0
 21 25  1  0  0  0  0
 25 22  1  0  0  0  0
 26 12  3  0  0  0  0
 27 13  2  0  0  0  0
 28 14  1  0  0  0  0
 28 15  1  0  0  0  0
 28 27  1  0  0  0  0
 29 23  2  0  0  0  0
 24 30  1  1  0  0  0
 17 31  1  6  0  0  0
 18 32  1  6  0  0  0
 19 33  1  1  0  0  0
 20 34  1  6  0  0  0
 21 35  1  1  0  0  0
 22 36  1  1  0  0  0
M  END
> <DATABASE_ID>
DB15490

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@](C)(O)CC[C@]4([H])[C@@]3([H])CC[C@]12C)C(=O)CN1C=C(C=N1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C25H35N3O2/c1-24(30)9-7-18-17(11-24)3-4-20-19(18)8-10-25(2)21(20)5-6-22(25)23(29)15-28-14-16(12-26)13-27-28/h13-14,17-22,30H,3-11,15H2,1-2H3/t17-,18+,19-,20-,21+,22-,24-,25+/m1/s1

> <INCHI_KEY>
HARRKNSQXBRBGZ-GVKWWOCJSA-N

> <FORMULA>
C25H35N3O2

> <MOLECULAR_WEIGHT>
409.574

> <EXACT_MASS>
409.272927379

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
47.54634379749301

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{2-[(1S,3aS,3bR,5aR,7R,9aS,9bR,11aS)-7-hydroxy-7,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-2-oxoethyl}-1H-pyrazole-4-carbonitrile

> <ALOGPS_LOGP>
4.03

> <JCHEM_LOGP>
3.9259985669999984

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.128933882218735

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.850890552298083

> <JCHEM_PKA_STRONGEST_BASIC>
1.3570472746701212

> <JCHEM_POLAR_SURFACE_AREA>
78.91

> <JCHEM_REFRACTIVITY>
127.19369999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{2-[(1S,3aS,3bR,5aR,7R,9aS,9bR,11aS)-7-hydroxy-7,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]-2-oxoethyl}pyrazole-4-carbonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15490

> <DRUG_GROUPS>
approved; experimental

> <GENERIC_NAME>
Zuranolone

> <SYNONYMS>
Zuranolone

> <PRODUCTS>
Zurzuvae

$$$$