135390752 -OEChem-03252415403D 80 85 0 1 0 0 0 0 0999 V2000 -9.7114 -1.2183 0.0123 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1902 1.9664 0.3349 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7061 1.7010 0.9307 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1951 -3.5717 0.1072 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.5537 0.8072 0.4885 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9019 1.5585 -1.3719 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1737 -1.6851 -1.2754 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8624 -2.7638 0.2330 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8668 -1.6811 0.1916 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8048 1.8060 -0.0599 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5214 -0.1058 0.5477 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8091 1.2692 0.2732 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5368 0.9541 0.3439 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8261 0.7601 -1.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5195 0.9548 1.4927 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7277 1.8039 -1.1947 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4254 1.9949 1.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7429 -0.3029 0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6306 -1.1483 0.4379 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5514 -2.3229 0.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1198 -0.1184 -0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3173 0.7592 -0.4202 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3354 0.0367 0.2808 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2656 -1.4550 -0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8033 0.4880 -0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2674 -1.0826 0.6025 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0707 -2.3499 0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4686 1.1141 -1.9014 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6588 0.1835 0.6032 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6035 -2.0910 -0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7395 0.1717 -0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6120 0.1298 0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4719 1.3402 0.4344 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4962 -2.3501 0.7723 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4279 1.6782 -0.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7494 -0.9596 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7291 0.3164 0.7673 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3228 1.5755 0.7666 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2517 1.8561 -2.4159 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8469 2.5827 0.4387 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2406 -2.7544 -0.5013 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5348 2.7081 0.6026 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0482 -0.7213 -0.7649 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0425 -1.8340 -0.5431 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0314 1.9355 0.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5246 0.8366 -1.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3779 -0.2417 -1.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0556 -0.0369 1.5806 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0182 1.1640 2.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1606 2.8086 -1.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1915 1.6098 -2.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6871 1.9391 2.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8489 3.0061 1.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3520 -2.9897 -0.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5782 -2.8814 1.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7517 -0.1775 1.5388 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6930 1.5654 -0.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6424 0.2183 -2.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3451 1.7608 -2.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7377 -2.4541 -1.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7033 -2.9472 0.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1884 1.1138 0.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5384 0.2638 -1.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2078 -2.2620 1.6084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1564 -3.1755 1.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3061 -1.9105 -0.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9722 -1.0693 1.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -0.5396 0.9104 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9802 2.7118 -1.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4728 2.2534 -3.4137 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3852 1.2013 -2.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9049 2.5703 0.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4395 3.4871 0.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9617 -2.0018 -0.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4651 -2.9189 -1.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7861 -3.6892 -0.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9870 3.6962 0.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5096 0.2163 -0.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8391 -0.6590 -1.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8144 -2.4096 -1.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 1 32 1 0 0 0 0 2 22 1 0 0 0 0 2 72 1 0 0 0 0 3 35 1 0 0 0 0 3 38 1 0 0 0 0 4 27 2 0 0 0 0 5 32 2 0 0 0 0 6 35 2 0 0 0 0 7 44 1 0 0 0 0 7 80 1 0 0 0 0 8 44 2 0 0 0 0 9 18 1 0 0 0 0 9 20 1 0 0 0 0 9 27 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 11 56 1 0 0 0 0 12 23 2 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 45 1 0 0 0 0 14 16 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 17 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 23 1 0 0 0 0 18 25 2 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 19 26 2 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 22 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 28 1 0 0 0 0 22 32 1 0 0 0 0 24 27 1 0 0 0 0 24 30 1 0 0 0 0 25 57 1 0 0 0 0 26 29 1 0 0 0 0 26 34 1 0 0 0 0 28 39 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 33 2 0 0 0 0 29 37 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 31 36 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 33 40 1 0 0 0 0 34 41 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 36 43 1 0 0 0 0 36 66 1 0 0 0 0 36 67 1 0 0 0 0 37 38 2 0 0 0 0 37 68 1 0 0 0 0 38 42 1 0 0 0 0 39 69 1 0 0 0 0 39 70 1 0 0 0 0 39 71 1 0 0 0 0 40 42 2 0 0 0 0 40 73 1 0 0 0 0 41 74 1 0 0 0 0 41 75 1 0 0 0 0 41 76 1 0 0 0 0 42 77 1 0 0 0 0 43 44 1 0 0 0 0 43 78 1 0 0 0 0 43 79 1 0 0 0 0 M END > DBMET03771 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LHWVOYZSLQYEBR-YTTGMZPUSA-N/SDF?record_type=3d > CCC1=C2CN3C(=CC4=C(COC(=O)[C@]4(O)CC)C3=O)C2=NC2=CC=C(OC(=O)N3CCC(CC3)NCCCC(O)=O)C=C12 > InChI=1S/C32H36N4O8/c1-3-20-21-14-19(44-31(41)35-12-9-18(10-13-35)33-11-5-6-27(37)38)7-8-25(21)34-28-22(20)16-36-26(28)15-24-23(29(36)39)17-43-30(40)32(24,42)4-2/h7-8,14-15,18,33,42H,3-6,9-13,16-17H2,1-2H3,(H,37,38)/t32-/m0/s1 > LHWVOYZSLQYEBR-YTTGMZPUSA-N > C32H36N4O8 > 604.66 > 604.253314135 > 8 > 80 > 2.591126791030872 > 64.56547601698585 > 1 > 3 > 0 > 0 > 4-{[1-({[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-7-yl]oxy}carbonyl)piperidin-4-yl]amino}butanoic acid > -0.9257875704621209 > 1 > 0 > 6 > 0 > 11.748469247123374 > 4.642175172721496 > 10.632961030631646 > 158.6 > 159.43260000000004 > 9 > 0 > 4-{[1-({[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-7-yl]oxy}carbonyl)piperidin-4-yl]amino}butanoic acid > 0 $$$$