5388906 Marvin 12300716483D 68 72 0 0 1 0 999 V2000 7.7912 1.2136 3.1276 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.7536 0.0013 -1.6060 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0526 2.2918 1.5851 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0746 -3.8262 -2.9907 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0397 2.6383 2.1534 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3924 -0.1858 -1.1544 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5513 -0.4702 0.4043 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0820 -1.3691 -2.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4721 1.0512 -1.4193 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4710 0.5104 1.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6529 -2.8143 -2.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6705 -0.9367 1.1712 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9165 1.1519 -1.4584 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2428 2.2704 -1.5965 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8383 0.1687 1.3735 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5442 2.4380 -1.5926 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1131 1.8059 1.6143 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8109 -2.2807 1.6169 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7692 -0.0989 1.4904 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3714 3.5187 -1.7385 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8484 0.0800 -1.3167 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7849 1.0393 1.9655 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7629 3.6027 -1.7171 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3377 2.3308 2.3306 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7334 -5.1616 -2.9207 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4145 -3.9643 -3.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9511 2.6063 -1.5863 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9433 -2.7410 2.3186 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9033 -0.5191 2.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2448 0.2205 -1.3692 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9895 -1.8538 2.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7999 1.4966 -1.4914 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1386 0.7121 2.2124 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2100 3.2874 2.8821 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0164 1.6559 2.7866 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5533 2.9453 3.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7178 2.9923 2.5179 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1536 -1.3793 0.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2386 -1.0417 -3.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9590 -1.5587 -2.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7318 -2.7484 -2.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5069 -3.1845 -1.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2621 -0.8011 -1.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2637 2.3141 -1.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1822 -0.7545 1.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0793 -2.9698 1.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8166 0.8581 1.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1904 4.3672 -1.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5866 -0.8735 -1.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1862 4.5321 -1.7946 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8157 -5.0781 -3.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3992 -5.8095 -3.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5138 -5.6646 -1.9754 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7438 -4.7450 -3.7268 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8248 -4.1840 -2.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8894 -3.0614 -3.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3875 3.5304 -1.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0109 -3.7176 2.6116 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6625 0.1379 2.4042 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8584 -0.5966 -1.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8140 -2.1727 3.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8158 1.6140 -1.4998 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4960 -0.2163 1.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8767 4.2255 3.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1863 3.6390 3.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6718 3.3164 2.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9249 2.3412 3.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1797 3.8735 2.8722 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 6 2 1 0 0 0 0 2 43 1 0 0 0 0 3 17 1 0 0 0 0 3 37 1 0 0 0 0 4 11 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 17 1 0 0 0 0 5 24 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 38 1 0 0 0 0 8 11 1 0 0 0 0 8 39 1 0 0 0 0 8 40 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 10 17 2 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 13 16 1 0 0 0 0 13 21 2 0 0 0 0 14 20 1 0 0 0 0 14 44 1 0 0 0 0 15 22 2 0 0 0 0 15 45 1 0 0 0 0 16 23 1 0 0 0 0 16 27 2 0 0 0 0 18 28 1 0 0 0 0 18 46 1 0 0 0 0 19 29 2 0 0 0 0 19 47 1 0 0 0 0 20 23 2 0 0 0 0 20 48 1 0 0 0 0 21 30 1 0 0 0 0 21 49 1 0 0 0 0 22 24 1 0 0 0 0 22 33 1 0 0 0 0 23 50 1 0 0 0 0 24 34 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 32 1 0 0 0 0 27 57 1 0 0 0 0 28 31 2 0 0 0 0 28 58 1 0 0 0 0 29 31 1 0 0 0 0 29 59 1 0 0 0 0 30 32 2 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 33 35 2 0 0 0 0 33 63 1 0 0 0 0 34 36 2 0 0 0 0 34 64 1 0 0 0 0 35 36 1 0 0 0 0 36 65 1 0 0 0 0 37 66 1 0 0 0 0 37 67 1 0 0 0 0 37 68 1 0 0 0 0 M END > 10 15 8 10 17 8 12 18 8 12 19 8 13 16 8 13 21 8 14 20 8 15 22 8 16 23 8 16 27 8 18 28 8 19 29 8 6 2 6 20 23 8 21 30 8 22 24 8 22 33 8 24 34 8 27 32 8 28 31 8 29 31 8 30 32 8 33 35 8 34 36 8 35 36 8 5 17 8 5 24 8 7 12 5 9 13 8 9 14 8 > InChI=1S/C32H31BrN2O2/c1-35(2)19-18-32(36,28-15-9-13-22-10-7-8-14-26(22)28)30(23-11-5-4-6-12-23)27-21-24-20-25(33)16-17-29(24)34-31(27)37-3/h4-17,20-21,30,36H,18-19H2,1-3H3/t30-,32-/m1/s1 > QUIJNHUBAXPXFS-XLJNKUFUSA-N > 1/0/N:25,26,37,31,28,29,32,30,20,27,18,19,23,21,14,36,34,8,11,33,15,16,12,22,35,13,10,9,24,7,17,6,1,5,4,2,3/E:(1,2)(5,6)(11,12)/it:im/rA:68cBrOONNCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s6;s6;s7;s4s8;s7;s9;d9;s10;s13;s3s5d10;d12;s12;s14;d13;d15;s16d20;d5s22;s4;s4;d16;s18;d19;s21;d28s29;s27d30;s22;s24;s1d33;d34s35;s3;s7;s8;s8;s11;s11;s2;s14;s15;s18;s19;s20;s21;s23;s25;s25;s25;s26;s26;s26;s27;s28;s29;s30;s31;s32;s33;s34;s36;s37;s37;s37;/rC:7.7912,1.2136,3.1276;1.7536,.0013,-1.606;-.0526,2.2918,1.5851;.0746,-3.8262,-2.9907;2.0397,2.6383,2.1534;.3924,-.1858,-1.1544;.5513,-.4702,.4043;.082,-1.3691,-2.1533;-.4721,1.0512,-1.4193;1.471,.5104,1.1365;.6529,-2.8143,-2.0357;-.6705,-.9367,1.1712;-1.9165,1.1519,-1.4584;.2428,2.2704,-1.5965;2.8383,.1687,1.3735;-2.5442,2.438,-1.5926;1.1131,1.8059,1.6143;-.8109,-2.2807,1.6169;-1.7692,-.0989,1.4904;-.3714,3.5187,-1.7385;-2.8484,.08,-1.3167;3.7849,1.0393,1.9655;-1.7629,3.6027,-1.7171;3.3377,2.3308,2.3306;.7334,-5.1616,-2.9207;-1.4145,-3.9643,-3.0384;-3.9511,2.6063,-1.5863;-1.9433,-2.741,2.3186;-2.9033,-.5191,2.2035;-4.2448,.2205,-1.3692;-2.9895,-1.8538,2.619;-4.7999,1.4966,-1.4914;5.1386,.7121,2.2124;4.21,3.2874,2.8821;6.0164,1.6559,2.7866;5.5533,2.9453,3.1095;-.7178,2.9923,2.5179;1.1536,-1.3793,.3576;.2386,-1.0417,-3.1874;-.959,-1.5587,-2.1038;1.7318,-2.7484,-2.2008;.5069,-3.1845,-1.0193;2.2621,-.8011,-1.3619;1.2637,2.3141,-1.6052;3.1822,-.7545,1.0964;-.0793,-2.9698,1.4326;-1.8166,.8581,1.1752;.1904,4.3672,-1.846;-2.5866,-.8735,-1.1067;-2.1862,4.5321,-1.7946;1.8157,-5.0781,-3.0263;.3992,-5.8095,-3.7349;.5138,-5.6646,-1.9754;-1.7438,-4.745,-3.7268;-1.8248,-4.184,-2.0497;-1.8894,-3.0614,-3.4226;-4.3875,3.5304,-1.648;-2.0109,-3.7176,2.6116;-3.6625,.1379,2.4042;-4.8584,-.5966,-1.2963;-3.814,-2.1727,3.1319;-5.8158,1.614,-1.4998;5.496,-.2163,1.9785;3.8767,4.2255,3.1209;6.1863,3.639,3.5145;-1.6718,3.3164,2.1038;-.9249,2.3412,3.3716;-.1797,3.8735,2.8722; > C32 H31 Br N2 O2 > 555.5048 > BrC1C([H])=C([H])C2C(C=1[H])=C([H])C(=C(N=2)OC([H])([H])[H])[C@@]([H])(C1C([H])=C([H])C([H])=C([H])C=1[H])[C@](C1=C([H])C([H])=C([H])C2=C([H])C([H])=C([H])C([H])=C12)(C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H])O[H] > 4534966 $$$$