Mrv1572004221603232D          

 54 59  0  0  1  0            999 V2000
   -6.6707   -0.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6640    0.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3576   -2.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1563    1.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6243    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7070    2.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8601   -0.0258    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
    6.4444   -1.6472    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
   -1.8133   -1.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0795   -0.0360    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
    6.3081   -0.0028    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
   -1.5411   -0.6611    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
    7.0542   -0.3549    0.0000 C   0  0  0  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  2  0  0  0  0  0  0  0  0  0
   -2.6238   -1.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8901   -0.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6184   -0.9787    0.0000 C   0  0  2  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
   -3.1622   -0.9685    0.0000 C   0  0  0  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
   -0.7306   -0.5074    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
   -4.5112   -0.4972    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
   -0.4584    0.2715    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
   -4.2390    0.2816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7321    0.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8960   -2.3725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4285    0.4354    0.0000 O   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
    1.4348    1.3577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3217   -0.6509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1922   -1.1325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9728   -1.1223    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
    1.4289   -0.8250    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
    2.5116    0.1075    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
  7  1  1  0  0  0  0
  9  8  2  0  0  0  0
 11 10  1  0  0  0  0
 18 12  2  0  0  0  0
 18 13  1  0  0  0  0
 19 14  1  0  0  0  0
 19 17  1  0  0  0  0
 20  8  1  0  0  0  0
 20 15  2  0  0  0  0
 21  9  1  0  0  0  0
 22 10  1  0  0  0  0
 22 21  1  0  0  0  0
 23 16  1  0  0  0  0
 23 19  1  0  0  0  0
 24 15  1  0  0  0  0
 24 21  2  0  0  0  0
 25 16  1  0  0  0  0
 26 12  1  0  0  0  0
 27 13  2  0  0  0  0
 28 14  1  0  0  0  0
 29 23  1  0  0  0  0
 30 22  2  0  0  0  0
 30 25  1  0  0  0  0
 31 26  2  0  0  0  0
 31 27  1  0  0  0  0
 32 28  1  0  0  0  0
 32 29  1  0  0  0  0
 33 18  1  0  0  0  0
 29 34  1  1  0  0  0
 36 24  1  0  0  0  0
 36 30  1  0  0  0  0
 37 11  1  0  0  0  0
 37 17  1  0  0  0  0
 37 25  1  0  0  0  0
 38 33  2  0  0  0  0
 39 34  2  0  0  0  0
 40 35  2  0  0  0  0
 41  2  1  0  0  0  0
 41 20  1  0  0  0  0
 42  3  1  0  0  0  0
 42 26  1  0  0  0  0
 43  4  1  0  0  0  0
 43 27  1  0  0  0  0
 44  5  1  0  0  0  0
 32 44  1  6  0  0  0
 45  6  1  0  0  0  0
 45 34  1  0  0  0  0
 46  7  1  0  0  0  0
 46 35  1  0  0  0  0
 28 47  1  1  0  0  0
 47 33  1  0  0  0  0
 48 31  1  0  0  0  0
 48 35  1  0  0  0  0
 19 49  1  6  0  0  0
 23 50  1  6  0  0  0
 25 51  1  1  0  0  0
 28 52  1  6  0  0  0
 29 53  1  6  0  0  0
 32 54  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM016895

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]12CN3CCC4=C(NC5=C4C=CC(OC)=C5)[C@@]3([H])C[C@]1([H])[C@]([H])(C(=O)OC)[C@@]([H])(OC)[C@@]([H])(C2)OC(=O)C1=CC(OC)=C(OC(=O)OCC)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H42N2O11/c1-7-46-35(40)48-31-26(42-3)12-18(13-27(31)43-4)33(38)47-28-14-19-17-37-11-10-22-21-9-8-20(41-2)15-24(21)36-30(22)25(37)16-23(19)29(32(28)44-5)34(39)45-6/h8-9,12-13,15,19,23,25,28-29,32,36H,7,10-11,14,16-17H2,1-6H3/t19-,23+,25-,28-,29+,32+/m1/s1

> <INCHI_KEY>
ZCDNRPPFBQDQHR-SSYATKPKSA-N

> <FORMULA>
C35H42N2O11

> <MOLECULAR_WEIGHT>
666.724

> <EXACT_MASS>
666.27886018

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
72.13634667163475

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1R,15S,17R,18R,19S,20S)-17-{4-[(ethoxycarbonyl)oxy]-3,5-dimethoxybenzoyloxy}-6,18-dimethoxy-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4(9),5,7-tetraene-19-carboxylate

> <ALOGPS_LOGP>
4.39

> <JCHEM_LOGP>
4.272527273333335

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.290112706432037

> <JCHEM_PKA_STRONGEST_BASIC>
7.388997906353793

> <JCHEM_POLAR_SURFACE_AREA>
144.08

> <JCHEM_REFRACTIVITY>
172.45989999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.97e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
syrosingopine

> <JCHEM_VEBER_RULE>
0

> <NAME>
Syrosingopine

> <CAS>
84-36-6

$$$$