Mrv0541 02241212302D          

 18 21  0  0  0  0            999 V2000
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   -0.8445   -2.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1286   -1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8425   -0.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1714    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964    1.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018   -1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5575   -1.3911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5585   -2.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2715   -0.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  4 14  1  0  0  0  0
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  2 17  1  0  0  0  0
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M  END
> <DATABASE_ID>
T3D3692

> <DATABASE_NAME>
t3db

> <SMILES>
CN1CC(C)=CC2C1CC1=CNC3=CC=CC2=C13

> <INCHI_IDENTIFIER>
InChI=1S/C16H18N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-6,8,13,15,17H,7,9H2,1-2H3

> <INCHI_KEY>
XJOOMMHNYOJWCZ-UHFFFAOYSA-N

> <FORMULA>
C16H18N2

> <MOLECULAR_WEIGHT>
238.3275

> <EXACT_MASS>
238.146998586

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
27.593793458050932

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,6-dimethyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),3,9,12,14-pentaene

> <ALOGPS_LOGP>
2.84

> <JCHEM_LOGP>
2.775077040666667

> <ALOGPS_LOGS>
-3.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.04669835575154

> <JCHEM_PKA_STRONGEST_BASIC>
8.403408694833802

> <JCHEM_POLAR_SURFACE_AREA>
19.03

> <JCHEM_REFRACTIVITY>
76.0076

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,6-dimethyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),3,9,12,14-pentaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3692

> <NAME>
Agroclavine

> <CAS>
548-42-5

> <SYNONYMS>
(6aR,10aR)-7,9-Dimethyl-4,6,6a,7,8,10a-hexahydro-indolo[4,3-fg]quinoline; 6,8-Dimethyl-8,9-didehydroergoline; 7,9-Dimethyl-4,6,6a,7,8,10a-hexahydro-indolo[4,3-fg]quinoline; 7,9-Dimethyl-4,6,6a,7,8,10a-hexahydro-indolo[4,3-fg]quinoline (Agroclavine); 8,9-Didehydro-6,8-dimethyl-ergoline; 8,9-Didehydro-6,8-dimethylergoline; AGROCLAVIN; agroclavine-1

> <TYPES>
Organic Compound; Amine; Mycotoxin; Fungal Toxin; Natural Compound

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