135390719 -OEChem-09222321223D 72 75 0 1 0 0 0 0 0999 V2000 2.7504 -2.2905 -3.2917 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7655 -0.6003 3.1960 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2514 0.1329 3.9312 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0036 -3.2581 -0.1919 N 0 0 1 0 0 0 0 0 0 0 0 0 -3.6123 2.2137 -1.6099 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2545 -0.2929 1.3698 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4544 -0.1081 -1.2230 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8792 1.3678 0.5027 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8386 3.3030 -0.5657 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0682 -4.3415 0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0628 -3.2192 0.8178 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2588 -4.0935 -0.6286 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8938 -2.7768 -0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5609 -2.5232 2.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5818 -3.4073 -1.5287 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2115 -2.4967 -0.9132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1244 -1.0785 1.8205 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8199 -1.1957 -0.5071 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4843 2.5479 0.5579 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9063 1.2104 0.1748 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3834 3.5468 -0.5943 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9859 1.0928 -0.8785 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9716 3.5455 -1.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1874 -2.0953 -2.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7026 -1.1630 0.5544 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2493 0.0644 0.8987 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5806 -0.4476 3.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1307 0.9200 0.7164 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2780 1.6022 0.3213 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0747 2.8265 -0.3362 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3168 -1.0906 -3.8005 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5751 1.1137 0.5557 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1992 3.5383 -0.7467 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8081 2.5479 -0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6809 1.8457 0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4924 3.0593 -0.5173 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4794 -5.3148 -0.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1559 -4.4239 1.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9579 -2.6891 0.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4065 -4.2328 1.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9412 -4.9188 -0.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1459 -4.1035 -1.7175 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0677 -2.8003 0.9074 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2149 -1.9395 -0.3725 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3718 -2.5338 2.8266 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7385 -3.0794 2.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8329 -3.6930 -2.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3329 -4.2087 -1.5579 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9211 -3.3156 -0.7403 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0274 -2.4800 -1.9952 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3319 -1.0565 1.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5367 2.4387 0.8445 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9353 2.9277 1.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0984 3.2731 -1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6527 4.5497 -0.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9097 4.2376 -2.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2533 3.8861 -0.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9791 -1.7377 -1.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4095 -1.3234 -2.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9346 2.0957 -2.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9667 -2.0564 1.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9453 0.1265 1.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1006 -0.4317 1.9113 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1146 -0.1926 4.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7302 -1.2980 -4.7911 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1256 -0.7416 -3.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5506 -0.3152 -3.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7685 0.1654 1.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0790 4.4908 -1.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1854 2.9366 -0.3222 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6844 1.4706 0.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3502 3.6366 -0.8501 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 31 1 0 0 0 0 2 27 1 0 0 0 0 2 64 1 0 0 0 0 3 27 2 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 15 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 5 60 1 0 0 0 0 6 17 1 0 0 0 0 6 28 1 0 0 0 0 6 63 1 0 0 0 0 7 18 2 0 0 0 0 7 22 1 0 0 0 0 8 28 2 0 0 0 0 8 34 1 0 0 0 0 9 30 1 0 0 0 0 9 34 2 0 0 0 0 10 12 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 14 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 13 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 16 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 17 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 24 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 18 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 27 1 0 0 0 0 17 51 1 0 0 0 0 18 25 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 22 2 0 0 0 0 20 26 1 0 0 0 0 21 23 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 26 2 0 0 0 0 25 61 1 0 0 0 0 26 62 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 32 2 0 0 0 0 30 33 2 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 35 1 0 0 0 0 32 68 1 0 0 0 0 33 36 1 0 0 0 0 33 69 1 0 0 0 0 34 70 1 0 0 0 0 35 36 2 0 0 0 0 35 71 1 0 0 0 0 36 72 1 0 0 0 0 M END > DB18444 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CWOFQJBATWQSHL-DEOSSOPVSA-N/SDF?record_type=3d > COCCN(CCCCC1=CC=C2CCCNC2=N1)CC[C@H](NC1=NC=NC2=CC=CC=C12)C(O)=O > InChI=1S/C27H36N6O3/c1-36-18-17-33(15-5-4-8-21-12-11-20-7-6-14-28-25(20)31-21)16-13-24(27(34)35)32-26-22-9-2-3-10-23(22)29-19-30-26/h2-3,9-12,19,24H,4-8,13-18H2,1H3,(H,28,31)(H,34,35)(H,29,30,32)/t24-/m0/s1 > CWOFQJBATWQSHL-DEOSSOPVSA-N > C27H36N6O3 > 492.624 > 492.284889043 > 9 > 72 > 3.1941437177332404 > 55.79275920206525 > 1 > 3 > 0 > 0 > (2S)-4-[(2-methoxyethyl)[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(quinazolin-4-yl)amino]butanoic acid > 0.5232841513776053 > 1 > 1 > 4 > 1 > 17.14911266709458 > 3.628858278625775 > 9.699231794957047 > 112.5 > 143.47250000000003 > 14 > 1 > (2S)-4-[(2-methoxyethyl)[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid > 0 $$$$