Mrv2104 10312320192D 27 31 0 0 1 0 999 V2000 0.1411 -2.7325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8971 -2.4022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9891 -1.5824 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7451 -1.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8652 -0.3917 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4995 -0.9191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3599 -1.7322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5859 -2.0178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2935 -1.1430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3250 -1.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4170 -0.2729 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1307 0.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2868 1.0556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1730 0.0574 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1056 -0.7649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0926 0.8784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6843 1.4533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5027 1.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9315 0.6442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6477 -0.1305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2968 -0.6397 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9817 -0.1798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7818 -0.3810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3561 0.2113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1303 1.0048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3302 1.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7559 0.6137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 6 0 0 0 3 4 1 0 0 0 0 5 4 1 0 0 0 0 5 6 1 1 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 2 0 0 0 0 3 10 1 0 0 0 0 11 10 1 0 0 0 0 11 12 1 6 0 0 0 12 13 1 0 0 0 0 14 11 1 0 0 0 0 14 5 1 0 0 0 0 14 15 1 1 0 0 0 14 16 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 5 20 1 0 0 0 0 20 21 1 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 26 1 0 0 0 0 26 27 2 0 0 0 0 22 27 1 0 0 0 0 19 27 1 0 0 0 0 M END > NP0332067 > NP-MRD > [H][C@@]12[C@H]3CCN1CCC1=C(NC4=CC=CC=C14)[C@@]2(C[C@H](CO)C3)C(=O)OC > InChI=1S/C21H26N2O3/c1-26-20(25)21-11-13(12-24)10-14-6-8-23(19(14)21)9-7-16-15-4-2-3-5-17(15)22-18(16)21/h2-5,13-14,19,22,24H,6-12H2,1H3/t13-,14+,19+,21-/m1/s1 > CAZSKUPKORRIOQ-PZXGUROGSA-N > C21H26N2O3 > 354.45 > 354.194342705 > 3 > 52 > 38.569124518399356 > 1 > 2 > 0 > 1 > methyl (1S,16R,18R,20S)-18-(hydroxymethyl)-3,13-diazapentacyclo[11.6.1.0^{2,10}.0^{4,9}.0^{16,20}]icosa-2(10),4,6,8-tetraene-1-carboxylate > 2.082190077333334 > 0 > 5 > 1 > 16.429025929073912 > 15.41819327266468 > 9.637394649778368 > 65.56 > 99.86720000000004 > 3 > 1 > methyl (1S,16R,18R,20S)-18-(hydroxymethyl)-3,13-diazapentacyclo[11.6.1.0^{2,10}.0^{4,9}.0^{16,20}]icosa-2(10),4,6,8-tetraene-1-carboxylate > 0 > NP0332067 > Polyneurine J $$$$