11296736 -OEChem-11262012053D 68 72 0 1 0 0 0 0 0999 V2000 -2.4681 -2.0284 2.9523 Br 0 0 0 0 0 0 0 0 0 0 0 0 -6.0287 5.2838 0.3262 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.1576 -5.5317 -0.2466 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.0345 1.6083 0.7660 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9843 2.1534 0.3295 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2105 0.7827 -0.4422 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3338 0.6661 -0.3498 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1857 -0.2871 -0.0197 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3876 2.2301 1.1957 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2696 -1.2337 0.5857 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5247 0.1772 -0.2898 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8400 0.0160 0.4687 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5110 -0.8942 0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9372 1.5801 -0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8339 -0.6979 -0.5581 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4146 1.7256 -0.7686 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3227 -0.5731 -0.6786 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4711 -1.3474 0.2552 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4908 -0.1520 0.5337 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7218 1.2408 0.3126 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1773 0.5678 -1.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2176 -1.7768 -0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5873 0.9971 0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4125 0.8982 -0.4094 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4148 -1.4244 0.5079 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1249 -1.7105 -0.9334 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7446 1.4140 -0.6268 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3157 -0.7237 -2.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2432 0.4100 -1.6363 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3527 -2.3098 1.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6423 -3.0109 -1.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4375 2.6418 -0.5979 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8723 -3.5955 1.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5870 -0.1840 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5167 -3.9469 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0742 3.3903 1.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1052 3.6448 0.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6797 0.0651 -1.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5687 0.0907 1.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3395 -0.8365 1.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 -1.9017 -0.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8008 1.7768 0.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5766 2.3606 -0.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.8251 -1.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5262 -1.4745 -0.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8353 2.7134 -0.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2992 1.6472 -1.8563 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6249 -0.8780 -1.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9421 -0.9860 0.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1298 0.1941 1.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5316 0.2409 -2.2353 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5858 1.4697 -1.4293 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5931 -2.1806 -1.3221 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6348 -2.5774 0.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0451 1.5787 -0.9894 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0344 -2.3189 0.5918 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0933 -1.1560 1.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7711 -1.2340 -2.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3599 -0.3495 -2.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1854 -0.0069 -1.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4919 0.9566 -2.5567 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1539 -3.2884 -1.9939 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2551 2.8053 -1.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7739 -4.3321 1.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8328 1.6882 1.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7491 4.1211 1.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8322 -2.0052 1.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2841 -1.2194 0.6192 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 37 1 0 0 0 0 3 35 1 0 0 0 0 4 24 1 0 0 0 0 4 65 1 0 0 0 0 5 23 2 0 0 0 0 6 34 2 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 34 1 0 0 0 0 9 20 1 0 0 0 0 9 36 2 0 0 0 0 10 34 1 0 0 0 0 10 67 1 0 0 0 0 10 68 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 38 1 0 0 0 0 12 18 1 0 0 0 0 12 20 1 0 0 0 0 12 39 1 0 0 0 0 13 15 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 16 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 17 48 1 0 0 0 0 18 26 2 0 0 0 0 18 30 1 0 0 0 0 19 23 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 27 2 0 0 0 0 21 24 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 25 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 28 1 0 0 0 0 26 31 1 0 0 0 0 27 29 1 0 0 0 0 27 32 1 0 0 0 0 28 29 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 30 33 2 0 0 0 0 31 35 2 0 0 0 0 31 62 1 0 0 0 0 32 37 2 0 0 0 0 32 63 1 0 0 0 0 33 35 1 0 0 0 0 33 64 1 0 0 0 0 36 37 1 0 0 0 0 36 66 1 0 0 0 0 M END > DBMET03217 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VBSBBUQCVIVHQU-HLWXRLHASA-N/SDF?record_type=3d > NC(=O)N1CCC(CC(=O)N2CCC(CC2)[C@H]2C3=C(CCC4=C2C(Br)=CC(Cl)=C4)C=C(Br)C=N3)CC1O > InChI=1S/C27H31Br2ClN4O3/c28-19-11-18-2-1-17-12-20(30)13-21(29)24(17)25(26(18)32-14-19)16-4-6-33(7-5-16)22(35)9-15-3-8-34(27(31)37)23(36)10-15/h11-16,23,25,36H,1-10H2,(H2,31,37)/t15?,23?,25-/m1/s1 > VBSBBUQCVIVHQU-HLWXRLHASA-N > C27H31Br2ClN4O3 > 654.83 > 652.045145 > 4 > 68 > 0.00019042049569113165 > 60.922394252814115 > 1 > 2 > 0 > 0 > 4-(2-{4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl}-2-oxoethyl)-2-hydroxypiperidine-1-carboxamide > 4.52 > 4.1461729620000005 > -5.58 > 0 > 0 > 5 > 0 > 15.724412030979689 > 13.466378476324008 > 3.280579675539315 > 99.76 > 150.45489999999995 > 3 > 0 > 1.71e-03 g/l > methyl (1S,15R,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate > 0 $$$$