74077203 -OEChem-12221921333D 55 58 0 1 0 0 0 0 0999 V2000 -4.2803 1.9738 -0.8293 O 0 5 0 0 0 0 0 0 0 0 0 0 1.2256 -1.4334 -0.0506 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5659 0.7397 -0.7737 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9707 1.3552 0.1812 N 0 3 1 0 0 0 0 0 0 0 0 0 -4.1798 -0.7548 -0.9316 N 0 0 3 0 0 0 0 0 0 0 0 0 3.3484 -0.5861 -0.0337 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4059 -0.1746 1.3014 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6168 -0.1240 0.3090 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2147 1.2669 1.7885 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5452 1.9354 1.5013 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2985 -0.6550 0.3997 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8179 -0.9754 -0.8624 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6613 -1.1492 2.4522 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4375 1.5679 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0154 -0.9881 -2.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9499 -0.8007 0.6934 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9725 -1.4551 -1.8522 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1033 -1.2796 -0.3049 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6114 -1.6054 -1.5694 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0283 -0.3058 -0.3318 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4701 0.2633 -0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7467 -0.1771 0.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2877 1.5571 -0.6561 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9717 -1.5576 0.7067 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8411 0.6763 0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3822 2.4107 -0.7958 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6589 1.9702 -0.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5543 -1.6946 2.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4994 -0.6241 0.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4209 1.7799 1.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9559 1.3323 2.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3031 1.6563 2.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4822 3.0231 1.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7965 -1.2063 3.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8577 -2.1628 2.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5260 -0.8378 3.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6918 1.1496 -1.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9871 1.0715 0.7647 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6136 2.6471 -0.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0745 -0.9581 -1.8044 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8253 -1.9762 -2.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8377 -0.2297 -2.8471 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5648 -0.5491 1.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3458 -1.7115 -2.8386 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0547 -1.9795 -2.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5174 -1.5226 0.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3345 1.9739 -0.9477 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4522 -2.2979 0.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0341 -1.8217 0.6246 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8422 0.3502 0.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2418 3.4185 -1.1757 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5109 2.6350 -0.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1190 -1.0023 2.8018 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7542 -2.7118 2.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4905 -1.4912 2.3209 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 18 1 0 0 0 0 2 20 1 0 0 0 0 3 20 2 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 14 1 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 6 46 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 18 2 0 0 0 0 16 43 1 0 0 0 0 17 19 2 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 19 45 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 22 25 2 0 0 0 0 23 26 1 0 0 0 0 23 47 1 0 0 0 0 24 28 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 27 1 0 0 0 0 25 50 1 0 0 0 0 26 27 2 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 M CHG 2 1 -1 4 1 M END > DB07846 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MVHRCJQCKYPDRL-UHFFFAOYSA-N/SDF?record_type=3d > CCC1=CC=CC=C1NC(=O)OC1=CC2=C(C=C1)N(C)C1C2(C)CC[N+]1(C)[O-] > InChI=1S/C22H27N3O3/c1-5-15-8-6-7-9-18(15)23-21(26)28-16-10-11-19-17(14-16)22(2)12-13-25(4,27)20(22)24(19)3/h6-11,14,20H,5,12-13H2,1-4H3,(H,23,26) > MVHRCJQCKYPDRL-UHFFFAOYSA-N > C22H27N3O3 > 381.4681 > 381.205241745 > 4 > 55 > 6.075712104920332e-05 > 42.06794476054644 > 1 > 1 > 0 > 1 > 5-{[(2-ethylphenyl)carbamoyl]oxy}-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-1-ium-1-olate > 2.55 > 4.083716390000001 > -4.62 > 0 > 0 > 4 > 0 > 12.904899720282208 > 2.9614060829983466 > 64.63 > 111.6423 > 4 > 1 > 9.08e-03 g/l > N''-({4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl}methyl)guanidine > 0 $$$$