446978 -OEChem-10051719523D 77 81 0 0 0 0 0 0 0999 V2000 -5.5591 0.0242 -0.0114 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0349 -1.4884 -2.6897 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2480 -0.6231 1.7834 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.3738 -0.0092 -1.7916 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7962 -2.7962 -0.8164 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4325 5.7748 1.4284 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4334 5.3662 0.0819 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1967 -1.3362 1.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6819 0.1957 -1.4146 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0194 -1.2786 -1.4621 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3627 -1.5850 2.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7033 0.1553 3.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9942 0.4483 0.9273 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1301 -0.9886 -0.8257 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4651 0.9760 -2.4425 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0462 -1.9098 -0.8627 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9101 -1.0383 -0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4690 -2.3222 1.7595 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1682 -2.7124 -0.2387 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0763 -3.4528 -0.9554 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3210 -1.8178 -1.7137 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8959 -1.7265 -0.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4547 -3.0104 1.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4944 1.3270 -1.5486 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2156 1.8080 -1.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4537 -1.0489 -0.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2778 0.0752 -0.4732 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8035 1.2438 -1.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6520 2.9856 -0.9468 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4749 1.4009 -0.9975 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3478 3.7560 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1706 2.1712 -0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6069 3.3488 0.4255 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9845 -1.1997 0.5841 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7613 4.9842 0.4972 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4210 -1.0700 0.9975 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7404 -0.6038 2.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4371 -1.4157 0.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0758 -0.4833 2.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7725 -1.2952 0.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0920 -0.8289 1.7663 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7558 -2.1266 1.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9344 -2.2735 3.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1486 -0.9871 2.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5321 0.7064 3.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9278 0.8429 2.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2969 -0.5601 3.7354 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7618 0.9140 1.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4721 -0.0530 0.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2724 1.2085 0.6127 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1772 1.6172 -3.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1338 0.5066 -3.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0610 -2.9260 -0.4914 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4373 -0.2844 -0.8128 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6663 -2.5768 2.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9706 -4.4660 -0.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3212 -3.5612 -2.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6879 -1.4878 -1.9443 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8933 -3.7750 1.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1527 2.2369 -2.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7612 -1.9838 0.1055 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2293 -3.0477 -0.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4579 2.1072 -1.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3189 3.3040 -1.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9404 0.5007 -1.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1529 1.8557 0.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1909 3.9094 1.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3841 -1.4297 1.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9078 -2.0310 -0.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9581 -0.3290 2.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2016 -1.7778 -0.8906 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3488 5.5562 1.7989 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0058 6.6278 1.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6725 6.2454 0.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3245 -0.1196 3.6497 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5638 -1.5636 -0.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1318 -0.7347 2.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 1 34 1 0 0 0 0 2 21 2 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 15 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 5 62 1 0 0 0 0 6 35 1 0 0 0 0 6 72 1 0 0 0 0 6 73 1 0 0 0 0 7 35 2 0 0 0 0 7 74 1 0 0 0 0 8 17 2 0 0 0 0 8 18 1 0 0 0 0 9 14 2 0 0 0 0 9 24 1 0 0 0 0 10 16 2 0 0 0 0 10 21 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 16 1 0 0 0 0 14 26 1 0 0 0 0 15 25 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 16 53 1 0 0 0 0 17 22 1 0 0 0 0 17 54 1 0 0 0 0 18 23 2 0 0 0 0 18 55 1 0 0 0 0 19 20 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 22 58 1 0 0 0 0 23 59 1 0 0 0 0 24 28 2 0 0 0 0 24 60 1 0 0 0 0 25 29 1 0 0 0 0 25 30 2 0 0 0 0 26 27 2 0 0 0 0 26 61 1 0 0 0 0 27 28 1 0 0 0 0 28 63 1 0 0 0 0 29 31 2 0 0 0 0 29 64 1 0 0 0 0 30 32 1 0 0 0 0 30 65 1 0 0 0 0 31 33 1 0 0 0 0 31 35 1 0 0 0 0 32 33 2 0 0 0 0 32 66 1 0 0 0 0 33 67 1 0 0 0 0 34 36 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 37 39 1 0 0 0 0 37 70 1 0 0 0 0 38 40 2 0 0 0 0 38 71 1 0 0 0 0 39 41 2 0 0 0 0 39 75 1 0 0 0 0 40 41 1 0 0 0 0 40 76 1 0 0 0 0 41 77 1 0 0 0 0 M CHG 1 3 1 M END > DB02269 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UFKJQTGPBFWMGT-UHFFFAOYSA-O/SDF?record_type=3d > C[N+](C)(C)C1=CC=C(CNC(=O)C2=CC3=C(C=CC(OCC4=CC=CC=C4)=C3)N2CC2=CC=CC(=C2)C(N)=N)C=C1 > InChI=1S/C34H35N5O2/c1-39(2,3)29-14-12-24(13-15-29)21-37-34(40)32-20-28-19-30(41-23-25-8-5-4-6-9-25)16-17-31(28)38(32)22-26-10-7-11-27(18-26)33(35)36/h4-20H,21-23H2,1-3H3,(H3-,35,36,37,40)/p+1 > UFKJQTGPBFWMGT-UHFFFAOYSA-O > C34H36N5O2 > 546.6819 > 546.286900421 > 4 > 77 > 1.999967593246227 > 63.15990275360165 > 1 > 3 > 1 > 0 > 4-({[5-(benzyloxy)-1-[(3-carbamimidoylphenyl)methyl]-1H-indol-2-yl]formamido}methyl)-N,N,N-trimethylanilinium > 1.21 > 1.2859221421949214 > -6.46 > 1 > 2 > 5 > 2 > 14.72210904296776 > 11.489563155855917 > 93.13 > 187.48859999999996 > 10 > 0 > 2.00e-04 g/l > biotin > 0 $$$$