Mrv1652303192001563D 70 76 0 0 0 0 999 V2000 -0.4116 2.6913 -3.6037 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4005 1.8146 -3.1495 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7013 1.7357 -1.8052 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6982 0.8496 -1.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4765 -0.0101 -2.0904 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2971 -0.8375 -1.2776 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1158 -0.2478 0.1307 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7603 -1.3134 1.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5737 -1.3682 1.4871 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7525 -2.2537 1.4857 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3436 -3.2616 2.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3470 -4.2226 2.8931 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0958 -5.0024 1.9235 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3844 -4.6146 1.5679 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1572 -5.2980 0.6583 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6536 -6.4389 0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4148 -7.1491 -0.8799 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3846 -6.8385 0.3804 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6223 -6.1218 1.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0243 0.7404 -0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3230 1.5398 0.8341 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3498 2.4147 0.4491 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5628 3.2569 1.3402 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3363 2.7911 2.1987 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5010 1.3911 2.1959 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5608 0.8189 1.4859 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7079 -0.5525 1.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8404 -1.3866 2.1477 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8808 -2.7731 2.2157 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7493 -1.1499 0.7723 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6388 -0.3332 0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7169 -0.8970 -0.7326 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9347 -0.4806 -0.8077 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3063 0.6420 -0.0206 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9766 -1.0714 -1.6479 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1037 -0.5337 -1.5981 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7068 -2.1694 -2.4603 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5813 -2.8542 -3.3468 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5958 -3.7637 -2.7972 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6003 -3.2997 -1.8746 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8162 -2.7362 -2.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7419 -2.3985 -1.3228 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4840 -2.6091 0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3904 -2.2791 0.9991 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2920 -3.1593 0.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3555 -3.5048 -0.4991 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 1.0320 0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4225 1.6325 0.8207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1171 3.6300 3.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9816 3.1001 3.8611 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9217 5.0388 3.1318 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6592 5.9390 3.9648 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1731 7.3605 3.8504 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1994 7.9295 2.4938 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3254 8.4897 1.9339 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3068 9.0497 0.6701 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1616 9.0734 -0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1602 9.6381 -1.3641 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0268 8.5218 0.4454 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0333 7.9569 1.7157 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0305 2.5149 -0.9083 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7084 -0.7343 -1.7147 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3469 0.4660 -1.7072 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6733 0.5968 -2.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3345 -0.5268 -2.6005 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6653 -0.4628 -3.0511 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6907 -1.7586 -2.6122 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4118 -2.8448 -3.0810 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7706 -4.1089 -3.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3682 -1.8502 -2.1627 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 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 1 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 7 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 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 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 27 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 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 45 46 2 0 0 0 0 31 47 1 0 0 0 0 47 48 2 0 0 0 0 24 49 1 0 0 0 0 49 50 2 0 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 57 58 1 0 0 0 0 57 59 1 0 0 0 0 59 60 2 0 0 0 0 22 61 2 0 0 0 0 6 62 1 6 0 0 0 62 63 2 0 0 0 0 63 64 1 0 0 0 0 64 65 2 0 0 0 0 65 66 1 0 0 0 0 65 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 67 70 2 0 0 0 0 61 3 1 0 0 0 0 70 62 1 0 0 0 0 20 4 1 0 0 0 0 48 26 1 0 0 0 0 60 54 1 0 0 0 0 19 13 1 0 0 0 0 46 40 1 0 0 0 0 M END > CDB000774 > CDB > COC1=C2O[C@@H]([C@@H](C(=O)NCCC3=CC=C(O)C=C3)C2=CC(\C=C(/OC2=C(OC)C=C(\C=C(/O)C(=O)NCCC3=CC=C(O)C=C3)C=C2)C(=O)NCCC2=CC=C(O)C=C2)=C1)C1=CC=C(O)C(OC)=C1 > InChI=1S/C54H53N3O13/c1-66-45-31-37(11-18-42(45)61)50-49(54(65)57-25-22-34-8-16-40(60)17-9-34)41-26-36(29-47(68-3)51(41)70-50)30-48(53(64)56-24-21-33-6-14-39(59)15-7-33)69-44-19-10-35(28-46(44)67-2)27-43(62)52(63)55-23-20-32-4-12-38(58)13-5-32/h4-19,26-31,49-50,58-62H,20-25H2,1-3H3,(H,55,63)(H,56,64)(H,57,65)/b43-27-,48-30-/t49-,50+/m0/s1 > CSQQEMKVBJNOGU-RXPWIXMXSA-N > C54H53N3O13 > 952.026 > 951.357838779 > 13 > 123 > 102.0004675596738 > 0 > 8 > 0 > 0 > (2S,3S)-5-[(1Z)-2-{4-[(1Z)-2-hydroxy-2-{[2-(4-hydroxyphenyl)ethyl]carbamoyl}eth-1-en-1-yl]-2-methoxyphenoxy}-2-{[2-(4-hydroxyphenyl)ethyl]carbamoyl}eth-1-en-1-yl]-2-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxamide > 5.83 > 6.712901486666666 > -6.33 > 1 > 7 > 0 > 9.009070019430888 > 8.06033564958842 > -5.099819030399101 > 234.59999999999997 > 263.97069999999997 > 20 > 0 > 4.44e-04 g/l > (2S,3S)-5-[(1Z)-2-{4-[(1Z)-2-hydroxy-2-{[2-(4-hydroxyphenyl)ethyl]carbamoyl}eth-1-en-1-yl]-2-methoxyphenoxy}-2-{[2-(4-hydroxyphenyl)ethyl]carbamoyl}eth-1-en-1-yl]-2-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxamide > 0 > CDB000774 > Cannabisin O $$$$