Mrv1652303192001563D
45 49 0 0 0 0 999 V2000
-7.5548 -3.7767 1.6658 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5144 -4.6852 1.7822 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1930 -4.3195 1.7093 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7000 -3.0651 1.4991 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3272 -2.7578 1.4350 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4519 -3.7975 1.5979 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8934 -5.0979 1.8135 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0261 -6.1563 1.9791 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2445 -5.3302 1.8644 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9171 -1.3580 1.1721 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9147 -0.9830 2.0833 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6257 -0.6689 1.7321 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1529 -0.9941 0.4667 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0683 -1.6284 -0.3570 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4498 -1.2553 -0.2606 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5382 0.1520 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4410 0.6183 -1.2455 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7125 0.8210 -0.7567 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8730 1.4989 -0.7305 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4604 2.0103 -2.0315 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6872 2.8247 -1.7378 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9643 2.3292 -1.6936 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0245 3.1766 -1.3733 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8487 4.5213 -1.0921 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9222 5.3712 -0.7719 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5591 5.0037 -1.1436 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5101 4.1858 -1.4561 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1307 -0.6943 0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0140 -0.0586 0.9238 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3959 0.2715 0.6386 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9566 -0.1121 -0.4799 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3441 0.2033 -0.7930 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7819 -0.2279 -1.9066 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1282 0.9395 0.0996 N 0 0 0 0 0 0 0 0 0 0 0 0
7.5060 1.2417 -0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3097 -0.0208 -0.2947 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7049 0.3787 -0.5905 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1362 0.4757 -1.8746 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4524 0.8688 -2.1377 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2955 1.1532 -1.0878 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6014 1.5454 -1.3248 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8712 1.0563 0.2071 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5506 0.6610 0.4597 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5269 0.2648 2.1906 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2389 -0.0294 2.5985 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
10 5 1 1 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
26 27 2 0 0 0 0
13 28 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
40 41 1 0 0 0 0
40 42 1 0 0 0 0
42 43 2 0 0 0 0
29 44 1 0 0 0 0
44 45 2 0 0 0 0
9 3 1 0 0 0 0
15 10 1 0 0 0 0
27 21 1 0 0 0 0
43 37 1 0 0 0 0
45 12 1 0 0 0 0
M END
> <DATABASE_ID>
CDB000777
> <DATABASE_NAME>
CDB
> <SMILES>
COC1=CC(=CC(O)=C1)[C@H]1OC2=C(O[C@@H]1C(=O)NCCC1=CC=C(O)C=C1)C=C(\C=C\C(=O)NCCC1=CC=C(O)C=C1)C=C2
> <INCHI_IDENTIFIER>
InChI=1S/C35H34N2O8/c1-43-29-20-25(19-28(40)21-29)33-34(35(42)37-17-15-23-4-10-27(39)11-5-23)45-31-18-24(6-12-30(31)44-33)7-13-32(41)36-16-14-22-2-8-26(38)9-3-22/h2-13,18-21,33-34,38-40H,14-17H2,1H3,(H,36,41)(H,37,42)/b13-7+/t33-,34+/m1/s1
> <INCHI_KEY>
ABUYVRIWKJMSGL-RULIJYEHSA-N
> <FORMULA>
C35H34N2O8
> <MOLECULAR_WEIGHT>
610.663
> <EXACT_MASS>
610.231516063
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_ATOM_COUNT>
79
> <JCHEM_AVERAGE_POLARIZABILITY>
66.09094284961556
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R)-3-(3-hydroxy-5-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]-7-[(1E)-2-{[2-(4-hydroxyphenyl)ethyl]carbamoyl}eth-1-en-1-yl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide
> <ALOGPS_LOGP>
4.22
> <JCHEM_LOGP>
4.914766886666666
> <ALOGPS_LOGS>
-5.73
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.438919416572098
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.951682858104919
> <JCHEM_PKA_STRONGEST_BASIC>
-0.3880368409115077
> <JCHEM_POLAR_SURFACE_AREA>
146.58
> <JCHEM_REFRACTIVITY>
168.70889999999994
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.13e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R)-3-(3-hydroxy-5-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]-7-[(1E)-2-{[2-(4-hydroxyphenyl)ethyl]carbamoyl}eth-1-en-1-yl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB000777
> <GENERIC_NAME>
(2,3-trans)-3-(3-hydroxy-5-methoxyphenyl)-N-(4- hydroxyphenethyl)-7-{(E)-3-[(4-hydroxyphenethyl) amino]-3-oxoprop-1-enyl}-2,3-dihydro-benzo [b] [1,4] dioxine-2-carboxamide
$$$$