Mrv1652303192001553D
44 48 0 0 0 0 999 V2000
-4.8850 -2.1601 -0.7519 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8395 -4.2694 -0.8658 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2433 -4.2594 2.5640 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1465 -4.4718 0.3753 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8978 4.2456 -1.7815 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4068 -2.4396 0.4921 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3514 -4.5513 0.3592 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1419 -5.2213 3.0302 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0335 -5.4248 0.8334 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8757 5.1580 -2.1219 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5340 -2.7581 -2.7676 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3080 -2.8676 0.7243 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1523 -2.2169 -2.6941 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9835 -1.5241 0.8859 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7449 1.5071 -0.6426 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7400 4.1484 0.4005 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9029 3.3990 0.4674 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5048 4.6404 0.8438 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1154 -3.0278 -1.4440 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2525 -3.8884 1.2378 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8085 3.7177 -0.5078 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7018 2.7921 0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1306 -3.6641 1.0545 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0453 -5.8126 2.1651 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4724 3.3752 0.2418 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6503 0.9529 -1.1005 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8174 5.5838 -1.1695 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7401 5.0663 0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8853 4.6449 1.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6584 5.2578 1.2399 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7725 2.7217 -0.0988 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7147 1.5508 -0.9528 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8035 -0.3147 -1.8021 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5622 0.4203 -0.4580 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0375 -0.9467 -1.9774 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1643 -0.4390 0.4144 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6170 -4.0164 2.2935 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9530 -6.7775 2.6253 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7954 6.5091 -1.5419 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6499 5.4661 1.0592 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0587 5.2562 1.4548 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6210 6.5348 1.8418 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2135 -0.8709 -2.2764 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8353 0.3136 -0.9644 O 0 0 0 0 0 0 0 0 0 0 0 0
1 6 2 0 0 0 0
1 19 1 0 0 0 0
2 7 1 0 0 0 0
2 19 2 0 0 0 0
3 8 2 0 0 0 0
3 20 1 0 0 0 0
4 9 1 0 0 0 0
4 20 2 0 0 0 0
5 10 2 0 0 0 0
5 21 1 0 0 0 0
6 23 1 0 0 0 0
7 23 2 0 0 0 0
8 24 1 0 0 0 0
9 24 2 0 0 0 0
10 27 1 0 0 0 0
11 13 1 0 0 0 0
11 19 1 0 0 0 0
12 14 1 0 0 0 0
12 20 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
15 22 1 0 0 0 0
15 26 2 0 0 0 0
16 21 2 0 0 0 0
16 28 1 0 0 0 0
17 22 2 0 0 0 0
17 29 1 0 0 0 0
18 25 2 0 0 0 0
18 30 1 0 0 0 0
31 21 1 6 0 0 0
22 25 1 0 0 0 0
23 37 1 0 0 0 0
24 38 1 0 0 0 0
25 31 1 0 0 0 0
26 32 1 0 0 0 0
26 33 1 0 0 0 0
27 28 2 0 0 0 0
27 39 1 0 0 0 0
28 40 1 0 0 0 0
29 30 2 0 0 0 0
29 41 1 0 0 0 0
30 42 1 0 0 0 0
31 32 1 0 0 0 0
32 34 1 1 0 0 0
33 35 1 0 0 0 0
33 43 2 0 0 0 0
34 36 2 3 0 0 0
34 44 1 0 0 0 0
M END
> <DATABASE_ID>
CDB000767
> <DATABASE_NAME>
CDB
> <SMILES>
OC(=NCCC1=CC=C(O)C=C1)[C@@H]1[C@@H](C2=CC(O)=C(O)C=C2)C2=CC(O)=C(O)C=C2C=C1C(=O)NCCC1=CC=C(O)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C34H32N2O8/c37-23-6-1-19(2-7-23)11-13-35-33(43)26-15-22-17-29(41)30(42)18-25(22)31(21-5-10-27(39)28(40)16-21)32(26)34(44)36-14-12-20-3-8-24(38)9-4-20/h1-10,15-18,31-32,37-42H,11-14H2,(H,35,43)(H,36,44)/t31-,32-/m0/s1
> <INCHI_KEY>
XENYXHLAFMZULS-ACHIHNKUSA-N
> <FORMULA>
C34H32N2O8
> <MOLECULAR_WEIGHT>
596.636
> <EXACT_MASS>
596.215865998
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
76
> <JCHEM_AVERAGE_POLARIZABILITY>
63.89457214331317
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,2R)-1-(3,4-dihydroxyphenyl)-6,7-dihydroxy-N-[2-(4-hydroxyphenyl)ethyl]-3-{[2-(4-hydroxyphenyl)ethyl]carbamoyl}-1,2-dihydronaphthalene-2-carboximidic acid
> <ALOGPS_LOGP>
3.72
> <JCHEM_LOGP>
4.042609085431828
> <ALOGPS_LOGS>
-5.19
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.728221227203422
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0293570012960727
> <JCHEM_PKA_STRONGEST_BASIC>
5.5283618380592285
> <JCHEM_POLAR_SURFACE_AREA>
183.07
> <JCHEM_REFRACTIVITY>
166.1196000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.87e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R)-1-(3,4-dihydroxyphenyl)-6,7-dihydroxy-N-[2-(4-hydroxyphenyl)ethyl]-3-{[2-(4-hydroxyphenyl)ethyl]carbamoyl}-1,2-dihydronaphthalene-2-carboximidic acid
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB000767
> <GENERIC_NAME>
Cannabisin B
$$$$