11215851 -OEChem-11262012073D 65 69 0 1 0 0 0 0 0999 V2000 -1.1826 -2.0530 2.5326 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.4563 5.2409 1.2764 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.7051 -5.5527 0.2778 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1338 2.2402 -1.5945 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5495 1.0383 1.5683 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3679 0.7386 -1.7479 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6467 2.2143 1.2239 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8018 -0.1645 0.5839 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0396 -0.9220 0.5355 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3233 0.2079 -0.8043 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3332 0.0181 0.3249 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7112 1.6161 -0.7594 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2159 -0.8544 -0.7318 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3535 1.7899 -1.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8409 -0.6298 -1.8121 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9864 -1.3515 0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2312 1.2319 0.4734 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9760 -1.7084 -0.6333 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4983 1.4026 -0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7159 1.0807 -1.6469 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5164 -0.7100 -1.6173 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2785 0.4047 -0.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7007 -0.0601 -1.5979 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9680 -0.4562 -0.1464 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5443 -2.3252 1.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8933 -1.6729 -0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4990 -3.0142 -0.6267 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1591 2.6199 0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0724 -3.6162 1.2139 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3616 -1.3035 -0.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5527 0.6996 0.6142 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0501 -3.9616 0.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3172 3.3648 1.4362 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5717 3.6158 0.9355 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8479 0.7798 0.9475 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1478 0.0521 0.9427 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8067 0.1075 -1.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7454 0.0829 1.2445 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4587 2.3928 -0.9491 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2478 1.8008 0.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2839 -0.8066 0.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6180 -1.8644 -0.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0961 1.7237 -2.8381 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8102 2.7810 -1.7531 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6086 -1.3918 -1.6885 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4052 -0.7635 -2.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2130 -1.2155 -2.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7287 -0.3173 -2.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8082 0.9596 -1.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0498 -0.0307 -0.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6254 0.3061 -2.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4026 -0.9030 -2.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0170 -0.7253 0.3312 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5959 -2.4550 -0.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7861 -2.1057 0.9638 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2703 -3.2870 -1.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1568 2.7806 -0.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7230 -4.3615 1.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5603 -1.0380 -1.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9542 -2.1921 -0.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8821 1.4915 0.9372 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7856 4.0906 2.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1964 1.6321 1.5213 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8050 -1.7016 -0.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0232 -0.8365 0.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 34 1 0 0 0 0 3 32 1 0 0 0 0 4 20 2 0 0 0 0 5 36 2 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 20 1 0 0 0 0 7 17 1 0 0 0 0 7 33 2 0 0 0 0 8 30 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 36 1 0 0 0 0 9 64 1 0 0 0 0 9 65 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 37 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 38 1 0 0 0 0 12 14 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 15 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 18 2 0 0 0 0 16 25 1 0 0 0 0 17 19 2 0 0 0 0 18 21 1 0 0 0 0 18 27 1 0 0 0 0 19 22 1 0 0 0 0 19 28 1 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 26 1 0 0 0 0 24 31 1 0 0 0 0 24 53 1 0 0 0 0 25 29 2 0 0 0 0 26 30 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 32 2 0 0 0 0 27 56 1 0 0 0 0 28 34 2 0 0 0 0 28 57 1 0 0 0 0 29 32 1 0 0 0 0 29 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 31 35 2 0 0 0 0 31 61 1 0 0 0 0 33 34 1 0 0 0 0 33 62 1 0 0 0 0 35 63 1 0 0 0 0 M END > DBMET03218 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LFMHBVCTCNNODE-ZRSRXRGLSA-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)C=C1 > InChI=1S/C27H29Br2ClN4O2/c28-20-12-19-2-1-18-13-21(30)14-22(29)24(18)25(26(19)32-15-20)17-5-9-33(10-6-17)23(35)11-16-3-7-34(8-4-16)27(31)36/h3,7,12-17,25H,1-2,4-6,8-11H2,(H2,31,36)/t16?,25-/m1/s1 > LFMHBVCTCNNODE-ZRSRXRGLSA-N > C27H29Br2ClN4O2 > 636.81 > 634.03458 > 3 > 65 > 1.336346914374562 > 59.55019223894084 > 1 > 1 > 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)-1,2,3,4-tetrahydropyridine-1-carboxamide > 5.08 > 4.751077414666666 > -5.95 > 0 > 0 > 5 > 0 > 15.549134572382396 > 3.280572138559691 > 79.53 > 149.40769999999995 > 3 > 0 > 7.18e-04 g/l > 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)-3,4-dihydro-2H-pyridine-1-carboxamide > 0 $$$$