Mrv1572004221604512D          

 31 35  0  0  1  0            999 V2000
    1.7070    2.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1223   -1.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0542   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4444   -1.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3081   -0.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1568   -1.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6184   -0.9787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6653   -2.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8547   -2.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0500   -0.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5058   -2.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9673   -1.4501    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6983   -1.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9374   -1.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2395   -0.6713    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6301   -0.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5885   -1.1426    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8905   -0.1999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7011   -0.0462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3990   -0.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9732    0.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8271   -0.2837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3163   -1.9215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3521    0.4252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7838    0.8864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4348    1.3577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7779   -1.2964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5116    0.1075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1269   -1.7677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0800   -0.3536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1627    0.5789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 12  6  1  0  0  0  0
 12 11  1  0  0  0  0
 13  4  2  0  0  0  0
 14  8  1  0  0  0  0
 14 13  1  0  0  0  0
 15 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16  5  2  0  0  0  0
 16 13  1  0  0  0  0
 17 10  1  0  0  0  0
 18  7  1  0  0  0  0
 19 15  1  0  0  0  0
 19 18  1  0  0  0  0
 20 14  2  0  0  0  0
 20 17  1  0  0  0  0
 19 21  1  1  0  0  0
 22 16  1  0  0  0  0
 22 20  1  0  0  0  0
 23  9  1  0  0  0  0
 23 11  1  0  0  0  0
 23 17  1  0  0  0  0
 18 24  1  6  0  0  0
 25 21  2  0  0  0  0
 26  1  1  0  0  0  0
 26 21  1  0  0  0  0
 12 27  1  6  0  0  0
 15 28  1  6  0  0  0
 17 29  1  6  0  0  0
 18 30  1  1  0  0  0
 19 31  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM018436

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@]1(O)CC[C@]2([H])CN3CCC4=C(NC5=CC=CC=C45)[C@]3([H])C[C@]2([H])[C@]1([H])C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15+,17+,18+,19+/m1/s1

> <INCHI_KEY>
BLGXFZZNTVWLAY-DIRVCLHFSA-N

> <FORMULA>
C21H26N2O3

> <MOLECULAR_WEIGHT>
354.45

> <EXACT_MASS>
354.194342705

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
39.87472052270935

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (1S,15S,18S,19S,20S)-18-hydroxy-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8-tetraene-19-carboxylate

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
2.0986582599999997

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.38374584338826

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.676982087170042

> <JCHEM_PKA_STRONGEST_BASIC>
7.481317332411742

> <JCHEM_POLAR_SURFACE_AREA>
65.56

> <JCHEM_REFRACTIVITY>
99.631

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rauwolscine

> <JCHEM_VEBER_RULE>
0

> <NAME>
Rauwolscine

> <CAS>
131-03-3

$$$$