11973736 -OEChem-10061700033D 72 77 0 0 0 0 0 0 0999 V2000 3.2077 2.8898 3.4167 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.8795 0.2901 -0.5108 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7042 -0.2912 -0.0799 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1291 -2.1947 1.1366 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6927 -3.0865 0.7035 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2504 3.2180 -1.5251 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6287 1.9955 -0.3528 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2608 3.8073 -1.1853 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0264 3.9606 -1.5610 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6368 -3.9757 0.2201 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9123 -3.8933 0.6722 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9508 -5.2892 0.9207 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4469 -5.2366 1.2146 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8074 -1.8749 -0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7410 -0.8670 0.3034 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7404 1.0100 -0.7603 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7106 1.0346 0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6111 1.7185 -1.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4222 2.4764 -1.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5515 1.7677 -0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4521 2.4517 -2.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3231 1.5307 0.7953 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0385 0.7855 0.8202 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3489 1.8534 0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6196 2.7734 -0.4075 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3656 0.6182 1.2133 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7045 1.3724 1.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9442 2.6017 -0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9094 3.0505 -1.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9707 -0.2163 1.2876 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5447 0.6200 0.3727 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2034 1.9473 2.3622 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8837 0.4425 0.7208 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5425 1.7701 2.7104 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3826 1.0176 1.8896 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7435 -1.6526 0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6569 -2.3840 -0.6837 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8464 -3.7573 -0.5287 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3259 -1.6977 -1.6972 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7049 -4.4442 -1.3872 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1842 -2.3846 -2.5557 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3738 -3.7579 -2.4006 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6341 -3.6232 0.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6862 -4.1182 -0.8671 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2894 -4.0165 -0.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7085 -3.4645 1.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6902 -6.1499 0.2965 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3916 -5.3733 1.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6146 -5.2994 2.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9821 -6.0669 0.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7723 -2.0765 -1.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7829 -1.4009 0.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7549 -1.3271 0.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8615 -0.5812 1.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7868 0.5275 1.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4101 1.7025 -2.6913 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7965 1.7985 0.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3633 2.9989 -3.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6485 -0.2219 1.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6914 3.3220 -0.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3638 3.9537 -2.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5142 -1.0111 1.8875 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4594 -0.6939 0.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7290 0.2704 1.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1682 0.1667 -0.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9478 2.2113 3.6175 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4249 0.8838 2.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3348 -4.3103 0.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2071 -0.6295 -1.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8526 -5.5134 -1.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7052 -1.8509 -3.3452 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0421 -4.2927 -3.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 33 1 0 0 0 0 3 36 1 0 0 0 0 4 36 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 6 19 1 0 0 0 0 6 29 1 0 0 0 0 6 61 1 0 0 0 0 7 24 1 0 0 0 0 7 29 2 0 0 0 0 8 9 2 0 0 0 0 8 25 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 13 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 13 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 15 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 20 1 0 0 0 0 17 55 1 0 0 0 0 18 21 2 0 0 0 0 18 56 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 57 1 0 0 0 0 21 58 1 0 0 0 0 22 26 1 0 0 0 0 22 27 1 0 0 0 0 22 28 2 0 0 0 0 23 24 1 0 0 0 0 23 26 2 0 0 0 0 23 30 1 0 0 0 0 24 25 2 0 0 0 0 25 28 1 0 0 0 0 26 59 1 0 0 0 0 27 31 1 0 0 0 0 27 32 2 0 0 0 0 28 60 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 31 33 2 0 0 0 0 31 65 1 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 34 35 2 0 0 0 0 34 66 1 0 0 0 0 35 67 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 38 40 1 0 0 0 0 38 68 1 0 0 0 0 39 41 2 0 0 0 0 39 69 1 0 0 0 0 40 42 2 0 0 0 0 40 70 1 0 0 0 0 41 42 1 0 0 0 0 41 71 1 0 0 0 0 42 72 1 0 0 0 0 M END > DB05075 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JMGXJHWTVBGOKG-UHFFFAOYSA-N/SDF?record_type=3d > CC1=C2N=C(NC3=CC=C(OCCN4CCCC4)C=C3)N=NC2=CC(=C1)C1=CC(OC(=O)C2=CC=CC=C2)=CC=C1Cl > InChI=1S/C33H30ClN5O3/c1-22-19-24(28-21-27(13-14-29(28)34)42-32(40)23-7-3-2-4-8-23)20-30-31(22)36-33(38-37-30)35-25-9-11-26(12-10-25)41-18-17-39-15-5-6-16-39/h2-4,7-14,19-21H,5-6,15-18H2,1H3,(H,35,36,38) > JMGXJHWTVBGOKG-UHFFFAOYSA-N > C33H30ClN5O3 > 580.09 > 579.2037175 > 7 > 72 > 63.92925111202773 > 0 > 1 > 0 > 0 > 4-chloro-3-[5-methyl-3-({4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}amino)-1,2,4-benzotriazin-7-yl]phenyl benzoate > 6.62 > 7.642752273333333 > -5.54 > 1 > 6 > 1 > 13.326992840765126 > 9.028298819729798 > 89.47 > 165.53239999999994 > 10 > 0 > 1.67e-03 g/l > 4-chloro-3-[5-methyl-3-({4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}amino)-1,2,4-benzotriazin-7-yl]phenyl benzoate > 0 $$$$