Mrv1652310211604002D          

 39 44  0  0  1  0            999 V2000
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    2.8203   -1.7570    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.1530   -1.6808    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.1586   -0.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5406   -1.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3364   -0.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9226   -1.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7128   -2.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4069   -2.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7462   -1.3451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1922   -0.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8142    0.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2602    0.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0843    0.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4623    0.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0163   -0.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9170   -2.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3308   -1.8268    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5350   -2.0441    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3252   -2.8420    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5294   -3.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9432   -2.4787    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1196   -2.5258    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0717   -3.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7610   -3.8027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3345   -3.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2866   -4.5434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5494   -4.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5015   -5.7373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3903   -2.9115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1642    0.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
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  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  2  0  0  0  0
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 11 21  1  0  0  0  0
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  8 22  1  0  0  0  0
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  5 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
  4 26  1  0  0  0  0
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  2 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  2  0  0  0  0
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 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 27 35  1  6  0  0  0
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  7 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13003

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@H]1C[C@H]2[C@@H]3C=C(C)C4=CC5=C(C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(C)=O)C=NN5C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H38N2O5/c1-18-11-23-25-12-19(2)32(38,28(37)17-39-20(3)35)31(25,5)15-27(36)29(23)30(4)14-21-16-33-34(26(21)13-24(18)30)22-9-7-6-8-10-22/h6-11,13,16,19,23,25,27,29,36,38H,12,14-15,17H2,1-5H3/t19-,23+,25+,27+,29-,30+,31+,32+/m1/s1

> <INCHI_KEY>
RKHQGWMMUURILY-UHRZLXHJSA-N

> <FORMULA>
C32H38N2O5

> <MOLECULAR_WEIGHT>
530.665

> <EXACT_MASS>
530.278072332

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
59.80140885585007

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1S,2R,13S,14S,16R,17R,18S,20S)-17,20-dihydroxy-2,11,16,18-tetramethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.0^{2,10}.0^{4,8}.0^{14,18}]icosa-4(8),5,9,11-tetraen-17-yl]-2-oxoethyl acetate

> <ALOGPS_LOGP>
3.48

> <JCHEM_LOGP>
3.628784527333331

> <ALOGPS_LOGS>
-5.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.767840073803601

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.467162306918546

> <JCHEM_PKA_STRONGEST_BASIC>
2.0486816998633306

> <JCHEM_POLAR_SURFACE_AREA>
101.65

> <JCHEM_REFRACTIVITY>
149.97700000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.30e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1S,2R,13S,14S,16R,17R,18S,20S)-17,20-dihydroxy-2,11,16,18-tetramethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.0^{2,10}.0^{4,8}.0^{14,18}]icosa-4(8),5,9,11-tetraen-17-yl]-2-oxoethyl acetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13003

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Cortivazol

> <SYNONYMS>
Cortivazol

$$$$