Mrv1652303192001563D
45 49 0 0 0 0 999 V2000
-2.7822 -6.3023 -2.7741 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6020 3.7249 -1.0530 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3941 4.0533 -3.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2722 3.7546 1.6971 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2636 1.6306 1.4893 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3972 -2.6895 2.4844 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2370 4.9526 -1.2040 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0274 5.2887 -3.2187 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3684 4.3191 1.0406 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3506 2.1648 0.8422 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7470 -2.8609 2.7673 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9979 1.9684 -1.8226 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0340 1.8506 2.6224 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7138 2.0899 -1.0424 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9496 1.4838 1.6045 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7753 -1.7527 -0.6925 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9146 -2.0914 0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7176 -4.1373 -1.3306 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6437 -4.4593 0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6851 3.2678 -1.9673 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2207 2.4129 1.9208 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9499 -2.3048 1.2427 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1646 -3.0838 -0.5960 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9493 5.7392 -2.2912 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4063 3.5156 0.6152 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0015 -3.2193 0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1991 -0.7065 -0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6998 -2.6478 1.7952 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2570 -2.2624 0.5498 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1128 -5.4945 -0.6630 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0618 -5.3422 -1.3539 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4901 -2.1459 0.9557 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0924 -0.7886 0.6148 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8735 0.5784 -0.2647 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0164 0.0169 1.8740 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0853 0.7631 -0.9440 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8022 0.9382 2.2344 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.5287 6.9666 -2.5216 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4787 4.0755 -0.0282 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0570 -2.8204 2.0761 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1952 -2.0414 -0.4479 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7606 -6.7217 -0.7022 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3505 1.5901 0.2548 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0455 -0.2929 2.7432 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5664 -6.4318 -2.0715 O 0 0 0 0 0 0 0 0 0 0 0 0
1 45 1 0 0 0 0
2 7 2 0 0 0 0
2 20 1 0 0 0 0
3 8 1 0 0 0 0
3 20 2 0 0 0 0
4 9 2 0 0 0 0
4 21 1 0 0 0 0
5 10 1 0 0 0 0
5 21 2 0 0 0 0
6 11 2 0 0 0 0
6 22 1 0 0 0 0
7 24 1 0 0 0 0
8 24 2 0 0 0 0
9 25 1 0 0 0 0
10 25 2 0 0 0 0
11 28 1 0 0 0 0
12 14 1 0 0 0 0
12 20 1 0 0 0 0
13 15 1 0 0 0 0
13 21 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
16 23 1 0 0 0 0
16 27 2 0 0 0 0
17 22 2 0 0 0 0
17 29 1 0 0 0 0
18 23 2 0 0 0 0
18 31 1 0 0 0 0
19 26 2 0 0 0 0
19 30 1 0 0 0 0
32 22 1 6 0 0 0
23 26 1 0 0 0 0
24 38 1 0 0 0 0
25 39 1 0 0 0 0
26 32 1 0 0 0 0
27 33 1 0 0 0 0
27 34 1 0 0 0 0
28 29 2 0 0 0 0
28 40 1 0 0 0 0
29 41 1 0 0 0 0
30 31 2 0 0 0 0
30 42 1 0 0 0 0
31 45 1 0 0 0 0
32 33 1 0 0 0 0
33 35 1 1 0 0 0
34 36 1 0 0 0 0
34 43 2 0 0 0 0
35 37 2 3 0 0 0
35 44 1 0 0 0 0
M END
> <DATABASE_ID>
CDB000769
> <DATABASE_NAME>
CDB
> <SMILES>
COC1=C(O)C=C2[C@H]([C@H](C(O)=NCCC3=CC=C(O)C=C3)C(=CC2=C1)C(=O)NCCC1=CC=C(O)C=C1)C1=CC(O)=C(O)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C35H34N2O8/c1-45-31-18-23-16-27(34(43)36-14-12-20-2-7-24(38)8-3-20)33(35(44)37-15-13-21-4-9-25(39)10-5-21)32(26(23)19-30(31)42)22-6-11-28(40)29(41)17-22/h2-11,16-19,32-33,38-42H,12-15H2,1H3,(H,36,43)(H,37,44)/t32-,33-/m1/s1
> <INCHI_KEY>
KTJXNTJMKBMZKA-CZNDPXEESA-N
> <FORMULA>
C35H34N2O8
> <MOLECULAR_WEIGHT>
610.663
> <EXACT_MASS>
610.231516063
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
79
> <JCHEM_AVERAGE_POLARIZABILITY>
65.24117609874222
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,2S)-1-(3,4-dihydroxyphenyl)-7-hydroxy-N-[2-(4-hydroxyphenyl)ethyl]-3-{[2-(4-hydroxyphenyl)ethyl]carbamoyl}-6-methoxy-1,2-dihydronaphthalene-2-carboximidic acid
> <ALOGPS_LOGP>
4.20
> <JCHEM_LOGP>
4.181037138995478
> <ALOGPS_LOGS>
-5.27
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.877699009421589
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0572871870887783
> <JCHEM_PKA_STRONGEST_BASIC>
5.562289015628401
> <JCHEM_POLAR_SURFACE_AREA>
172.07
> <JCHEM_REFRACTIVITY>
170.60190000000011
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.29e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S)-1-(3,4-dihydroxyphenyl)-7-hydroxy-N-[2-(4-hydroxyphenyl)ethyl]-3-{[2-(4-hydroxyphenyl)ethyl]carbamoyl}-6-methoxy-1,2-dihydronaphthalene-2-carboximidic acid
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB000769
> <GENERIC_NAME>
Cannabisin C
$$$$