479492 -OEChem-04192422582D 84 87 0 1 0 0 0 0 0999 V2000 4.0455 7.3100 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9713 11.5581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6547 10.3912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5002 11.2799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8872 13.2392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2956 15.0396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5977 16.8620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0371 16.1105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9115 1.8100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1795 1.8100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3134 3.3100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0455 0.3100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4710 15.2095 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4710 15.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0945 14.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8475 14.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8720 13.4528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9710 13.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0701 13.4528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8772 11.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7416 12.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9610 14.8473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4534 12.6901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7333 11.3881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6718 11.8401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0791 14.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6005 16.9368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4726 12.6941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8621 13.4617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1666 17.8377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8850 10.5618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4788 9.8247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3994 11.7173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5925 12.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0455 3.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9115 2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7775 3.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0455 4.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1795 2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1795 4.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9115 4.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6436 2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0455 1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1795 5.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9115 5.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0455 6.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8009 15.7345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0296 15.4786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3331 15.8140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6531 14.1587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4811 14.9124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4189 16.1568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2970 13.1548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9577 15.4673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7194 12.1301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2021 12.1362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7252 18.1067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8976 18.3963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6080 17.5687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2673 10.6153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8315 9.9441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5027 10.5083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1275 9.3138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9897 9.4735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8300 10.3356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6706 11.1597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9570 11.9884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1283 12.2748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 12.4664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4097 11.6912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1849 12.1009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1761 3.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3790 3.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6425 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4484 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3336 2.2731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1805 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9536 3.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6425 6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4484 6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7765 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3134 3.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5824 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5086 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 46 1 0 0 0 0 2 20 1 0 0 0 0 2 31 1 0 0 0 0 3 24 1 0 0 0 0 3 32 1 0 0 0 0 4 25 1 0 0 0 0 4 33 1 0 0 0 0 5 29 1 0 0 0 0 5 34 1 0 0 0 0 6 26 2 0 0 0 0 7 27 2 0 0 0 0 13 8 1 1 0 0 0 8 27 1 0 0 0 0 8 52 1 0 0 0 0 9 36 1 0 0 0 0 9 43 2 0 0 0 0 10 39 2 0 0 0 0 10 43 1 0 0 0 0 11 39 1 0 0 0 0 11 81 1 0 0 0 0 11 82 1 0 0 0 0 12 43 1 0 0 0 0 12 83 1 0 0 0 0 12 84 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 47 1 0 0 0 0 14 15 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 17 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 19 1 0 0 0 0 16 22 2 0 0 0 0 17 18 1 0 0 0 0 17 21 2 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 23 2 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 21 53 1 0 0 0 0 22 26 1 0 0 0 0 22 54 1 0 0 0 0 23 28 1 0 0 0 0 23 55 1 0 0 0 0 24 25 2 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 28 29 2 0 0 0 0 28 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 34 71 1 0 0 0 0 35 36 2 0 0 0 0 35 38 1 0 0 0 0 35 39 1 0 0 0 0 36 37 1 0 0 0 0 37 42 1 0 0 0 0 37 72 1 0 0 0 0 37 73 1 0 0 0 0 38 40 2 0 0 0 0 38 41 1 0 0 0 0 40 44 1 0 0 0 0 40 74 1 0 0 0 0 41 45 2 0 0 0 0 41 75 1 0 0 0 0 42 76 1 0 0 0 0 42 77 1 0 0 0 0 42 78 1 0 0 0 0 44 46 2 0 0 0 0 44 79 1 0 0 0 0 45 46 1 0 0 0 0 45 80 1 0 0 0 0 M END > 479492 > 1 > 982 > 10 > 3 > 7 > AAADcfB/uAAEAAAAAAAAAAAAAAAAAAAAAAA8YIAABggAAAAB0AAAHgIQAAAADC7BniYztpbIFACoA6dydAKCiCkhJaAJmKB+ztiNLyLF+9+ENCpt1hfK6aeQ8P8OpAABCAAYQABIAAIQADCAAAAAAAAAAA== > 5-(4-chlorophenyl)-6-ethyl-pyrimidine-2,4-diamine;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide > 5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide > 5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide > 5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide > 5-(4-chlorophenyl)-6-ethyl-pyrimidine-2,4-diamine;N-[(7S)-1,2,3,10-tetramethoxy-9-oxidanylidene-6,7-dihydro-5H-benzo[a]heptalen-7-yl]ethanamide > [2-amino-5-(4-chlorophenyl)-6-ethyl-pyrimidin-4-yl]amine;N-[(7S)-9-keto-1,2,3,10-tetramethoxy-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide > InChI=1S/C22H25NO6.C12H13ClN4/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16;1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h7,9-11,16H,6,8H2,1-5H3,(H,23,24);3-6H,2H2,1H3,(H4,14,15,16,17)/t16-;/m0./s1 > BBODEQIIKCGZJR-NTISSMGPSA-N > 647.2510616 > C34H38ClN5O6 > 648.1 > CCC1=C(C(=NC(=N1)N)N)C2=CC=C(C=C2)Cl.CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC > CCC1=C(C(=NC(=N1)N)N)C2=CC=C(C=C2)Cl.CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC > 161 > 647.2510616 > 0 > 46 > 1 > 0 > 0 > 0 > 0 > 2 > -1 > 1 5 255 > 10 39 8 10 43 8 16 19 8 16 22 8 17 18 8 17 21 8 18 20 8 19 23 8 20 24 8 21 25 8 22 26 8 23 28 8 24 25 8 26 29 8 28 29 8 35 36 8 35 39 8 38 40 8 38 41 8 40 44 8 41 45 8 44 46 8 45 46 8 13 8 5 9 36 8 9 43 8 $$$$