21158560 -OEChem-01071913373D 100110 0 1 0 0 0 0 0999 V2000 4.4187 4.1313 3.2809 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4228 -4.1290 3.2819 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8885 -0.3560 -0.6579 N 0 3 1 0 0 0 0 0 0 0 0 0 -4.8883 0.3563 -0.6584 N 0 3 1 0 0 0 0 0 0 0 0 0 0.4825 -1.6977 0.0940 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4822 1.6969 0.0942 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7387 -1.4881 -0.8882 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7380 1.4877 -0.8887 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9438 -1.3454 0.0639 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9432 1.3454 0.0634 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4346 -0.7025 -0.4553 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4342 0.7019 -0.4557 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2547 -1.0656 -2.2797 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2541 1.0653 -2.2803 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -0.8700 1.4594 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5716 0.8698 1.4588 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8944 0.4906 1.3831 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8943 -0.4912 1.3824 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7457 -0.8021 -2.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7453 0.8024 -2.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6299 0.4476 0.5327 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6298 -0.4484 0.5321 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4692 1.1268 -0.5119 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4694 -1.1268 -0.5125 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2412 -2.9120 -0.8563 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2404 2.9116 -0.8569 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9102 1.4728 0.8366 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9108 -1.4728 0.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3289 -0.5258 -0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3286 0.5266 -0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7538 -1.4674 0.6571 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7539 1.4665 0.6577 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9845 -2.9746 -0.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9838 2.9739 -0.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8901 -4.0609 -1.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8888 4.0604 -1.2997 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3099 2.5559 1.5192 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3119 -2.5549 1.5194 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3605 -4.2083 -0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3598 4.2077 -0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2930 0.2990 -0.9808 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2931 -0.2977 -0.9812 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2630 -5.2940 -1.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2618 5.2934 -1.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0049 -5.3675 -0.5263 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0039 5.3668 -0.5261 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7799 2.9343 2.8601 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7822 -2.9333 2.8604 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0613 1.2574 -0.4515 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0617 -1.2559 -0.4519 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5034 -2.2869 0.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5026 2.2870 0.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9933 -0.3013 -1.3757 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9925 0.3009 -1.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0806 -1.8118 -3.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7667 -0.1464 -2.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0797 1.8114 -3.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7664 0.1459 -2.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9047 -1.6000 1.9351 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4633 -0.8194 2.0978 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9037 1.5995 1.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4627 0.8194 2.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5966 0.7413 2.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5963 -0.7420 2.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3227 -1.7247 -2.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1177 -0.0188 -2.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1176 0.0194 -2.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3219 1.7253 -2.2474 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6877 1.3201 -1.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3059 1.7681 -0.8002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6879 -1.3202 -1.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3064 -1.7677 -0.8009 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5897 -1.5859 -0.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3577 -0.2733 0.8724 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5890 1.5867 -0.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3575 0.2739 0.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0152 -2.2783 1.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0153 2.2774 1.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8713 -4.0078 -1.7594 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8699 4.0075 -1.7605 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0560 3.2086 1.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0574 -3.2089 1.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6211 -4.2954 0.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6216 4.2946 0.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4060 0.0821 -2.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4061 -0.0806 -2.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7540 -6.2021 -1.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7525 6.2015 -1.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5229 -6.3333 -0.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5220 6.3325 -0.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7023 3.1187 2.8411 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0105 2.1673 3.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7071 -3.1288 2.8231 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0030 -2.1603 3.6027 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7572 1.8099 -1.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0090 1.5090 0.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7579 -1.8080 -1.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0093 -1.5075 0.6016 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1499 4.8406 2.6719 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0628 -4.3533 4.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 1 47 1 0 0 0 0 1 99 1 0 0 0 0 2 48 1 0 0 0 0 2100 1 0 0 0 0 3 9 1 0 0 0 0 3 19 1 0 0 0 0 3 23 1 0 0 0 0 3 29 1 0 0 0 0 4 10 1 0 0 0 0 4 20 1 0 0 0 0 4 24 1 0 0 0 0 4 30 1 0 0 0 0 5 11 1 0 0 0 0 5 31 1 0 0 0 0 5 33 1 0 0 0 0 6 12 1 0 0 0 0 6 32 1 0 0 0 0 6 34 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 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 8 26 1 0 0 0 0 9 15 1 0 0 0 0 9 51 1 0 0 0 0 10 16 1 0 0 0 0 10 52 1 0 0 0 0 11 21 1 0 0 0 0 11 53 1 0 0 0 0 12 22 1 0 0 0 0 12 54 1 0 0 0 0 13 19 1 0 0 0 0 13 55 1 0 0 0 0 13 56 1 0 0 0 0 14 20 1 0 0 0 0 14 57 1 0 0 0 0 14 58 1 0 0 0 0 15 17 1 0 0 0 0 15 59 1 0 0 0 0 15 60 1 0 0 0 0 16 18 1 0 0 0 0 16 61 1 0 0 0 0 16 62 1 0 0 0 0 17 21 1 0 0 0 0 17 27 1 0 0 0 0 17 63 1 0 0 0 0 18 22 1 0 0 0 0 18 28 1 0 0 0 0 18 64 1 0 0 0 0 19 65 1 0 0 0 0 19 66 1 0 0 0 0 20 67 1 0 0 0 0 20 68 1 0 0 0 0 21 32 2 0 0 0 0 22 31 2 0 0 0 0 23 27 1 0 0 0 0 23 69 1 0 0 0 0 23 70 1 0 0 0 0 24 28 1 0 0 0 0 24 71 1 0 0 0 0 24 72 1 0 0 0 0 25 33 1 0 0 0 0 25 35 2 0 0 0 0 26 34 1 0 0 0 0 26 36 2 0 0 0 0 27 37 2 0 0 0 0 28 38 2 0 0 0 0 29 41 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 30 42 1 0 0 0 0 30 75 1 0 0 0 0 30 76 1 0 0 0 0 31 77 1 0 0 0 0 32 78 1 0 0 0 0 33 39 2 0 0 0 0 34 40 2 0 0 0 0 35 43 1 0 0 0 0 35 79 1 0 0 0 0 36 44 1 0 0 0 0 36 80 1 0 0 0 0 37 47 1 0 0 0 0 37 81 1 0 0 0 0 38 48 1 0 0 0 0 38 82 1 0 0 0 0 39 45 1 0 0 0 0 39 83 1 0 0 0 0 40 46 1 0 0 0 0 40 84 1 0 0 0 0 41 49 2 0 0 0 0 41 85 1 0 0 0 0 42 50 2 0 0 0 0 42 86 1 0 0 0 0 43 45 2 0 0 0 0 43 87 1 0 0 0 0 44 46 2 0 0 0 0 44 88 1 0 0 0 0 45 89 1 0 0 0 0 46 90 1 0 0 0 0 47 91 1 0 0 0 0 47 92 1 0 0 0 0 48 93 1 0 0 0 0 48 94 1 0 0 0 0 49 95 1 0 0 0 0 49 96 1 0 0 0 0 50 97 1 0 0 0 0 50 98 1 0 0 0 0 M CHG 2 3 1 4 1 M END > DB13648 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MUQUYTSLDVKIOF-CHJKCJHBSA-N/SDF?record_type=3d > [H][C@@]12C[C@@]3([H])\C(C[N@+]1(CC=C)CC[C@@]21C2=C(C=CC=C2)N2\C=C4/[C@]5([H])N(\C=C3/[C@@]12[H])C1=C(C=CC=C1)[C@@]51CC[N@@+]2(CC=C)C\C(=C\CO)[C@]4([H])C[C@@]12[H])=C/CO > InChI=1S/C44H50N4O2/c1-3-17-47-19-15-43-35-9-5-7-11-37(35)45-26-34-32-24-40-44(16-20-48(40,18-4-2)28-30(32)14-22-50)36-10-6-8-12-38(36)46(42(34)44)25-33(41(43)45)31(23-39(43)47)29(27-47)13-21-49/h3-14,25-26,31-32,39-42,49-50H,1-2,15-24,27-28H2/q+2/b29-13-,30-14-,33-25-,34-26-/t31-,32-,39-,40-,41-,42-,43+,44+,47-,48-/m0/s1 > MUQUYTSLDVKIOF-CHJKCJHBSA-N > C44H50N4O2 > 666.909 > 666.392279706 > 4 > 100 > 75.97889823724329 > 1 > 2 > 2 > 0 > (1S,9Z,11S,13S,14R,17S,25Z,27S,28E,30R,33S,35S,37E,38S)-28,37-bis(2-hydroxyethylidene)-14,30-bis(prop-2-en-1-yl)-8,14,24,30-tetraazaundecacyclo[25.5.2.2^{11,14}.1^{1,8}.1^{10,17}.0^{2,7}.0^{13,17}.0^{18,23}.0^{30,33}.0^{24,35}.0^{26,38}]octatriaconta-2(7),3,5,9,18(23),19,21,25-octaene-14,30-diium > 3.28 > -4.269630288276823 > -6.48 > 1 > 11 > 2 > 15.900818529293183 > 15.298758537965227 > 1.5213322885445746 > 46.94 > 226.64059999999995 > 6 > 0 > 2.44e-04 g/l > (1S,9Z,11S,13S,14R,17S,25Z,27S,28E,30R,33S,35S,37E,38S)-28,37-bis(2-hydroxyethylidene)-14,30-bis(prop-2-en-1-yl)-8,14,24,30-tetraazaundecacyclo[25.5.2.2^{11,14}.1^{1,8}.1^{10,17}.0^{2,7}.0^{13,17}.0^{18,23}.0^{30,33}.0^{24,35}.0^{26,38}]octatriaconta-2(7),3,5,9,18(23),19,21,25-octaene-14,30-diium > 0 $$$$