null CDK 0225161914 null 33 37 0 0 0 0 0 0 0 0999 V2000 4.8503 1.8010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8503 0.9760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1358 0.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4214 0.9760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4214 1.8010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1358 2.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7069 0.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7069 -0.2615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9924 0.9760 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2780 0.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5635 0.9760 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2615 0.9760 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2615 1.8010 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5635 1.8010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2780 2.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2780 3.0385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9924 1.8010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8449 2.3843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6314 3.1812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8449 0.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6314 -0.4043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2147 -0.9876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0116 -0.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2251 0.0228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6418 0.6061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5950 -1.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3814 -2.1544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9648 -2.7377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7617 -2.5242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9752 -1.7273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3919 -1.1439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3451 -3.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9284 -3.6909 0.0000 N 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 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 11 10 1 1 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 11 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 9 1 0 0 0 0 13 18 1 1 0 0 0 18 19 1 0 0 0 0 12 20 1 1 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 20 1 0 0 0 0 23 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 26 1 0 0 0 0 29 32 1 0 0 0 0 32 33 3 0 0 0 0 M END > CHEBI:127142 > 4-[4-[(6R,7R,8S)-4-[cyclohexyl(oxo)methyl]-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octan-7-yl]phenyl]benzonitrile > 2 > C27H29N3O3 > 443.538 > 443.22089 > 0 > C1CCC(CC1)C(=O)N2C[C@H]3[C@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C5=CC=C(C=C5)C#N > InChI=1S/C27H29N3O3/c28-14-18-6-8-19(9-7-18)20-10-12-21(13-11-20)26-23-15-29(16-25(32)30(23)24(26)17-31)27(33)22-4-2-1-3-5-22/h6-13,22-24,26,31H,1-5,15-17H2/t23-,24+,26+/m0/s1 > CDFZCHJOWIFRLR-BFLUCZKCSA-N > LSM-38704 $$$$