Mrv0541 08291400582D          

 36 40  0  0  1  0            999 V2000
   -1.2812   -1.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8914   -4.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8612   -3.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8784    0.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8435   -3.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5107   -2.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7705   -0.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2851   -0.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4884   -0.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6406   -1.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0595   -0.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1299   -0.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6095   -0.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6564   -1.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2508   -3.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8690   -0.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2757   -1.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8597   -1.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7705   -1.1198    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6709   -2.2294    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2598   -2.4544    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5275   -3.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299   -1.6397    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5410   -1.4147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0304   -2.7493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4859   -2.3576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6406   -0.3051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5197   -4.0838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2060   -4.1674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7626   -3.5296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6657   -0.3963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3463   -3.3062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3808   -2.9743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8853   -3.0261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9004   -1.9345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  9  8  2  0  0  0  0
 10  7  2  0  0  0  0
 12  7  1  0  0  0  0
 13 11  1  0  0  0  0
 15  2  1  0  0  0  0
 16  8  1  0  0  0  0
 16 14  2  0  0  0  0
 17  9  1  0  0  0  0
 18 14  1  0  0  0  0
 18 17  2  0  0  0  0
 23  6  1  1  0  0  0
 23 10  1  0  0  0  0
 23 19  1  0  0  0  0
 23 21  1  0  0  0  0
 24 11  1  0  0  0  0
 24 17  1  1  0  0  0
 24 19  1  0  0  0  0
 24 20  1  0  0  0  0
 25 20  1  0  0  0  0
 25 21  1  0  0  0  0
 25 22  1  1  0  0  0
 26  3  1  0  0  0  0
 26 18  1  0  0  0  0
 26 20  1  0  0  0  0
 27 12  1  0  0  0  0
 27 13  1  0  0  0  0
 27 19  1  0  0  0  0
 28 15  2  0  0  0  0
 29 22  2  0  0  0  0
 25 30  1  6  0  0  0
 31  4  1  0  0  0  0
 31 16  1  0  0  0  0
 32  5  1  0  0  0  0
 32 22  1  0  0  0  0
 33 15  1  0  0  0  0
 21 33  1  1  0  0  0
 19 34  1  1  0  0  0
 20 35  1  6  0  0  0
 21 36  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM003015

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]12N(C)C3=C(C=CC(OC)=C3)[C@@]11CCN3CC=C[C@](CC)([C@@]13[H])[C@@]([H])(OC(C)=O)[C@]2(O)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C25H32N2O6/c1-6-23-10-7-12-27-13-11-24(19(23)27)17-9-8-16(31-4)14-18(17)26(3)20(24)25(30,22(29)32-5)21(23)33-15(2)28/h7-10,14,19-21,30H,6,11-13H2,1-5H3/t19-,20+,21+,23+,24+,25-/m0/s1

> <INCHI_KEY>
CXBGOBGJHGGWIE-ACSXSLCXSA-N

> <FORMULA>
C25H32N2O6

> <MOLECULAR_WEIGHT>
456.5314

> <EXACT_MASS>
456.226036766

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
47.71757479788246

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (1R,9R,10S,11R,12R,19R)-11-(acetyloxy)-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2(7),3,5,13-tetraene-10-carboxylate

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
1.8826374543333317

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.868158007477678

> <JCHEM_PKA_STRONGEST_BASIC>
8.673438058558657

> <JCHEM_POLAR_SURFACE_AREA>
88.54000000000002

> <JCHEM_REFRACTIVITY>
122.29809999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vindolin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4055

> <NAME>
Vindoline

> <TYPES>
Organic Compound; Amine; Ether; Ester; Plant Toxin; Natural Compound; PFAS; Phytotoxin

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