52949124 -OEChem-10051722513D 79 85 0 1 0 0 0 0 0999 V2000 -0.0362 1.2184 2.4509 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0649 1.2997 -0.6173 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2445 -0.2074 0.6283 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6416 -1.0749 0.3640 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9182 0.3854 0.4368 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7843 0.0318 1.8849 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2034 5.4303 0.8611 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4467 -1.1414 1.6276 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7822 1.2013 0.9072 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2515 2.4712 1.6174 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7255 0.0790 1.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4362 0.7306 1.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3058 -0.9580 -0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6444 -1.4125 -0.5792 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5714 3.6947 1.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6527 -0.4528 0.9654 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7704 -1.7794 0.7009 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8670 4.3494 -0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5463 0.4939 0.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5446 4.3824 1.6735 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5855 -1.3817 -1.4957 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0294 -2.2739 -1.6283 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9946 5.4348 -0.2655 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9043 1.2250 -0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4642 -0.5772 1.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1276 -3.1245 0.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1866 -2.2136 -2.5444 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1202 -2.6656 -2.6064 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7958 4.1221 -1.1943 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0048 6.3077 -1.3592 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8691 0.9872 -1.7361 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6699 2.6934 0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3779 -1.5676 0.7284 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8174 4.9871 -2.2944 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9347 6.0624 -2.3736 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3929 -3.3828 -0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2064 -4.1620 0.4445 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7419 -1.2957 0.6221 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8627 -2.7597 0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7372 -4.6787 -0.6096 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5505 -5.4579 0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8159 -5.7163 -0.4671 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5908 -2.2161 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7113 -3.6800 -0.3955 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0755 -3.4082 -0.5017 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.4103 -0.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1056 2.4128 2.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3321 2.6109 1.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7941 -0.2621 2.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9030 -1.5005 0.7725 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0250 4.2224 2.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6303 -1.0905 -1.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0573 -2.5666 -1.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9079 1.0106 0.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5240 6.1035 1.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7066 -1.1204 1.9572 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0171 -0.0032 2.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9029 -2.5094 -3.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4410 -3.2996 -3.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4907 3.2884 -1.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3180 7.1451 -1.4218 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4789 3.3103 -0.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6457 2.8482 1.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7328 3.0801 -0.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9397 1.3290 -2.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9862 -0.0758 -1.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6886 1.5269 -2.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5316 4.8166 -3.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9688 6.7217 -3.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1221 -2.5851 -0.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2215 -3.9907 0.8728 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1765 -0.3961 1.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8025 -2.9846 0.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7222 -4.8799 -1.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8349 -6.2667 0.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0840 -6.7255 -0.7656 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6544 -2.0092 -0.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3102 -4.6084 -0.7916 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7366 -4.1259 -0.9786 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 19 2 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 3 16 1 0 0 0 0 4 11 1 0 0 0 0 4 14 1 0 0 0 0 4 17 1 0 0 0 0 5 19 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 11 2 0 0 0 0 7 20 1 0 0 0 0 7 23 1 0 0 0 0 7 55 1 0 0 0 0 8 17 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 46 1 0 0 0 0 10 15 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 13 14 1 0 0 0 0 13 21 2 0 0 0 0 14 22 2 0 0 0 0 15 18 1 0 0 0 0 15 20 2 0 0 0 0 16 19 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 26 1 0 0 0 0 18 23 1 0 0 0 0 18 29 2 0 0 0 0 20 51 1 0 0 0 0 21 27 1 0 0 0 0 21 52 1 0 0 0 0 22 28 1 0 0 0 0 22 53 1 0 0 0 0 23 30 2 0 0 0 0 24 31 1 0 0 0 0 24 32 1 0 0 0 0 24 54 1 0 0 0 0 25 33 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 36 2 0 0 0 0 26 37 1 0 0 0 0 27 28 2 0 0 0 0 27 58 1 0 0 0 0 28 59 1 0 0 0 0 29 34 1 0 0 0 0 29 60 1 0 0 0 0 30 35 1 0 0 0 0 30 61 1 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 31 67 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 33 38 2 0 0 0 0 33 39 1 0 0 0 0 34 35 2 0 0 0 0 34 68 1 0 0 0 0 35 69 1 0 0 0 0 36 40 1 0 0 0 0 36 70 1 0 0 0 0 37 41 2 0 0 0 0 37 71 1 0 0 0 0 38 43 1 0 0 0 0 38 72 1 0 0 0 0 39 44 2 0 0 0 0 39 73 1 0 0 0 0 40 42 2 0 0 0 0 40 74 1 0 0 0 0 41 42 1 0 0 0 0 41 75 1 0 0 0 0 42 76 1 0 0 0 0 43 45 2 0 0 0 0 43 77 1 0 0 0 0 44 45 1 0 0 0 0 44 78 1 0 0 0 0 45 79 1 0 0 0 0 M END > DB12694 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UBNMGTSDHSQBEL-PMERELPUSA-N/SDF?record_type=3d > CC(C)N(CC1=CC=CC=C1)C(=O)CN1C2=CC=CC=C2N2C(=NN=C2C2=CC=CC=C2)[C@H](CC2=CNC3=CC=CC=C23)C1=O > InChI=1S/C37H34N6O2/c1-25(2)41(23-26-13-5-3-6-14-26)34(44)24-42-32-19-11-12-20-33(32)43-35(27-15-7-4-8-16-27)39-40-36(43)30(37(42)45)21-28-22-38-31-18-10-9-17-29(28)31/h3-20,22,25,30,38H,21,23-24H2,1-2H3/t30-/m0/s1 > UBNMGTSDHSQBEL-PMERELPUSA-N > C37H34N6O2 > 594.719 > 594.274324359 > 4 > 79 > 65.48336301897129 > 0 > 1 > 0 > 0 > N-benzyl-2-[(7S)-7-[(1H-indol-3-yl)methyl]-8-oxo-3-phenyl-2,4,5,9-tetraazatricyclo[8.4.0.0^{2,6}]tetradeca-1(14),3,5,10,12-pentaen-9-yl]-N-(propan-2-yl)acetamide > 5.12 > 5.977514055000001 > -5.75 > 1 > 7 > 0 > 16.483270813442907 > 15.879767138582132 > 1.568670604447724 > 87.12 > 197.28139999999996 > 8 > 0 > 1.05e-03 g/l > N-benzyl-2-[(7S)-7-(1H-indol-3-ylmethyl)-8-oxo-3-phenyl-2,4,5,9-tetraazatricyclo[8.4.0.0^{2,6}]tetradeca-1(14),3,5,10,12-pentaen-9-yl]-N-isopropylacetamide > 0 $$$$