60182800 -OEChem-03182422062D 49 51 0 1 0 0 0 0 0999 V2000 5.4641 1.9571 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2570 1.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.9571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 1.9571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.9571 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.1712 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.4571 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7570 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1712 0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 -1.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7570 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.9571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.9571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1712 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.9571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.9571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.9571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2494 -0.7824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5197 0.8228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4085 0.8228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1744 0.0379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8647 -0.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 3.5397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.8494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.6471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -2.4320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -2.4320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.2671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6370 1.1160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.3494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 -2.0397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 2.9202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.7671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 3.9940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.2671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.1471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 0.1255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -0.5648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.5178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.5178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 1 13 1 0 0 0 0 2 11 1 0 0 0 0 2 37 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 14 3 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 26 1 1 0 0 0 8 11 1 1 0 0 0 8 27 1 0 0 0 0 9 14 1 1 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 15 2 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 16 1 0 0 0 0 12 18 2 0 0 0 0 13 20 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 15 21 1 0 0 0 0 15 33 1 0 0 0 0 16 17 1 0 0 0 0 16 22 2 0 0 0 0 17 19 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 25 1 0 0 0 0 18 36 1 0 0 0 0 19 23 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 25 2 0 0 0 0 21 43 1 0 0 0 0 22 24 1 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 M END > 60182800 > 1 > 658 > 5 > 1 > 5 > AAADceB7MABAAAAAAAAAAAAAAABYAAAAAAAwQAAAAAAAAAABAAAAHgQASAAADSjl2AayAIIAAgKQBiBCAHBCAAAgAAAIiAAIAIgKsCKAkRGEYAAkgACYiA+wwPAOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA== > (2R,3S,4S)-3-[2-(cyclohexen-1-yl)phenyl]-1-ethylsulfonyl-4-(hydroxymethyl)azetidine-2-carbonitrile > (2R,3S,4S)-3-[2-(1-cyclohexenyl)phenyl]-1-ethylsulfonyl-4-(hydroxymethyl)-2-azetidinecarbonitrile > (2R,3S,4S)-3-[2-(cyclohexen-1-yl)phenyl]-1-ethylsulfonyl-4-(hydroxymethyl)azetidine-2-carbonitrile > (2R,3S,4S)-3-[2-(cyclohexen-1-yl)phenyl]-1-ethylsulfonyl-4-(hydroxymethyl)azetidine-2-carbonitrile > (2R,3S,4S)-3-[2-(cyclohexen-1-yl)phenyl]-1-ethylsulfonyl-4-(hydroxymethyl)azetidine-2-carbonitrile > (2R,3S,4S)-3-[2-(cyclohexen-1-yl)phenyl]-1-esyl-4-methylol-azetidine-2-carbonitrile > InChI=1S/C19H24N2O3S/c1-2-25(23,24)21-17(12-20)19(18(21)13-22)16-11-7-6-10-15(16)14-8-4-3-5-9-14/h6-8,10-11,17-19,22H,2-5,9,13H2,1H3/t17-,18+,19-/m0/s1 > KKCADCMBVUENJP-OTWHNJEPSA-N > 2.3 > 360.15076381 > C19H24N2O3S > 360.5 > CCS(=O)(=O)N1C(C(C1C#N)C2=CC=CC=C2C3=CCCCC3)CO > CCS(=O)(=O)N1[C@@H]([C@H]([C@@H]1C#N)C2=CC=CC=C2C3=CCCCC3)CO > 89.8 > 360.15076381 > 0 > 25 > 3 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 10 12 8 10 15 8 12 18 8 15 21 8 18 25 8 21 25 8 7 26 5 8 11 5 9 14 5 $$$$