60191740 -OEChem-03282408362D 60 63 0 1 0 0 0 0 0999 V2000 2.6200 3.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9611 4.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0951 -4.2071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8271 3.2071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5342 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1200 2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8271 1.7929 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5342 2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6931 4.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8271 4.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8271 0.7929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5592 4.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6931 5.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4252 4.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5592 6.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4252 5.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5342 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6931 0.2929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9611 0.2929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6931 -0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9611 -0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8271 -1.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8271 -2.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8271 -3.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8271 -4.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9611 -4.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6931 -4.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9611 -5.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6931 -5.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8271 -6.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2290 -4.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8827 3.0728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3999 1.5556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7715 3.0728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1562 5.0171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5374 2.2880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2277 1.8894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1606 3.7322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9577 3.7322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4811 6.2897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0826 5.5994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6372 4.1245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0358 4.8148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9577 6.6820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1606 6.6820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0358 5.5994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6372 6.2897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2301 0.6029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4242 0.6029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2301 -1.0171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4242 -1.0171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2301 -4.3971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4242 -6.0171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2301 -6.0171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8271 -6.8271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9190 -4.1702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6921 -5.0171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5390 -5.2440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 51 1 0 0 0 0 2 10 2 0 0 0 0 3 27 1 0 0 0 0 3 32 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 18 3 0 0 0 0 6 7 1 0 0 0 0 6 11 1 1 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 6 0 0 0 7 34 1 0 0 0 0 8 18 1 6 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 19 2 0 0 0 0 12 20 1 0 0 0 0 13 15 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 17 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 19 21 1 0 0 0 0 19 49 1 0 0 0 0 20 22 2 0 0 0 0 20 50 1 0 0 0 0 21 23 2 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 24 25 3 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 27 29 2 0 0 0 0 28 30 1 0 0 0 0 28 54 1 0 0 0 0 29 31 1 0 0 0 0 29 55 1 0 0 0 0 30 31 2 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 M END > 60191740 > 1 > 760 > 4 > 1 > 6 > AAADceB7MAAAAAAAAAAAAAAAAABYAAAAAAAwYMAAAAAAAAABQAAAHgAACAAADSzhmAYyBoMABgDYFiFSEAgCCAAgIAAIiAEOCIgOtjKEsRuEcCAkxhGYqA+4yOCOwAAAAAAIAACAAAAAABAAAAAAAAAAAA== > (2S,3S,4S)-1-(cyclohexanecarbonyl)-4-(hydroxymethyl)-3-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]azetidine-2-carbonitrile > (2S,3S,4S)-1-[cyclohexyl(oxo)methyl]-4-(hydroxymethyl)-3-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]-2-azetidinecarbonitrile > (2S,3S,4S)-1-(cyclohexanecarbonyl)-4-(hydroxymethyl)-3-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]azetidine-2-carbonitrile > (2S,3S,4S)-1-(cyclohexanecarbonyl)-4-(hydroxymethyl)-3-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]azetidine-2-carbonitrile > (2S,3S,4S)-1-cyclohexylcarbonyl-4-(hydroxymethyl)-3-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]azetidine-2-carbonitrile > (2S,3S,4S)-1-(cyclohexanecarbonyl)-3-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]-4-methylol-azetidine-2-carbonitrile > InChI=1S/C27H28N2O3/c1-32-25-10-6-5-7-20(25)14-11-19-12-15-21(16-13-19)26-23(17-28)29(24(26)18-30)27(31)22-8-3-2-4-9-22/h5-7,10,12-13,15-16,22-24,26,30H,2-4,8-9,18H2,1H3/t23-,24-,26+/m1/s1 > KQRWKULMHJBAKK-MZKUHISZSA-N > 4.5 > 428.20999276 > C27H28N2O3 > 428.5 > COC1=CC=CC=C1C#CC2=CC=C(C=C2)C3C(N(C3C#N)C(=O)C4CCCCC4)CO > COC1=CC=CC=C1C#CC2=CC=C(C=C2)[C@@H]3[C@H](N([C@@H]3C#N)C(=O)C4CCCCC4)CO > 73.6 > 428.20999276 > 0 > 32 > 3 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 12 19 8 12 20 8 19 21 8 20 22 8 21 23 8 22 23 8 26 27 8 26 28 8 27 29 8 28 30 8 29 31 8 30 31 8 6 11 5 7 12 6 8 18 6 $$$$