9808372 -OEChem-10051722463D 73 74 0 1 0 0 0 0 0999 V2000 1.4931 -0.5672 0.6631 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6163 4.2407 0.5105 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7381 1.1563 1.5311 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8152 2.3193 -0.8256 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0770 -1.9178 -1.9232 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1822 -5.0416 2.6438 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6565 -3.0110 3.5447 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7154 2.4972 1.2828 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0185 3.8231 -0.0177 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8625 -5.8406 -1.9023 O 0 5 0 0 0 0 0 0 0 0 0 0 1.7989 -5.9186 -2.6475 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8910 1.1095 -0.6330 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4152 2.1722 0.3523 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1449 -1.4957 0.3623 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5039 3.8101 0.8244 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6424 3.7658 -2.4504 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7046 -5.3628 -1.9799 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.6910 2.5395 -0.8263 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9901 3.3311 -0.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0570 2.7488 -1.6691 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5079 -0.9815 0.4215 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5565 2.4703 1.1945 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6130 3.0745 0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3494 3.5658 -1.6082 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4010 0.5357 0.5254 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9227 1.3202 2.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2534 -1.5909 1.6001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4843 0.0540 1.4817 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4272 2.9620 -2.5068 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6755 2.8466 0.2749 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3783 -3.1057 1.4984 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5457 -1.9083 -0.8163 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8412 -2.4148 -0.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8349 -1.7558 0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1286 -3.6871 2.6708 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1358 -3.6048 -1.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1128 -2.3297 0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6709 4.3285 0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4112 -4.1576 -1.2902 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3966 -3.5225 -0.5428 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9211 3.5428 0.4488 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2798 2.6418 -1.8393 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3668 3.3503 0.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7993 4.3768 -1.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6832 2.7321 -2.7002 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2872 1.7141 -1.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0330 -1.2229 -0.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2905 3.3372 1.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6699 0.5043 -1.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1432 4.5986 -1.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7093 3.6037 -0.5721 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3898 1.2704 -0.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6713 1.6829 2.8532 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0282 1.0472 2.7122 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2543 -1.1440 1.6655 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7469 -1.3339 2.5408 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7733 -0.6340 2.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3714 0.3042 0.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6071 -1.5042 1.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0745 2.9214 -3.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6545 1.9378 -2.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9159 -3.3770 0.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3866 -3.5708 1.4799 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3154 4.1553 1.7609 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3672 3.3225 -3.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9959 3.7873 -1.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3494 -4.0918 -1.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9233 -1.8705 0.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8131 5.3574 0.4893 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4984 4.3077 -0.9324 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4047 -3.9219 -0.4621 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6833 -5.4036 3.4055 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5426 2.0014 1.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 1 34 1 0 0 0 0 2 23 2 0 0 0 0 3 25 2 0 0 0 0 4 30 2 0 0 0 0 5 32 2 0 0 0 0 6 35 1 0 0 0 0 6 72 1 0 0 0 0 7 35 2 0 0 0 0 8 41 1 0 0 0 0 8 73 1 0 0 0 0 9 41 2 0 0 0 0 10 17 1 0 0 0 0 11 17 2 0 0 0 0 12 18 1 0 0 0 0 12 25 1 0 0 0 0 12 49 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 13 52 1 0 0 0 0 14 21 1 0 0 0 0 14 32 1 0 0 0 0 14 59 1 0 0 0 0 15 30 1 0 0 0 0 15 38 1 0 0 0 0 15 64 1 0 0 0 0 16 29 1 0 0 0 0 16 65 1 0 0 0 0 16 66 1 0 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 18 23 1 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 24 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 25 1 0 0 0 0 21 27 1 0 0 0 0 21 47 1 0 0 0 0 22 26 1 0 0 0 0 22 30 1 0 0 0 0 22 48 1 0 0 0 0 24 29 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 26 28 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 31 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 31 35 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 36 1 0 0 0 0 34 37 1 0 0 0 0 36 39 2 0 0 0 0 36 67 1 0 0 0 0 37 40 2 0 0 0 0 37 68 1 0 0 0 0 38 41 1 0 0 0 0 38 69 1 0 0 0 0 38 70 1 0 0 0 0 39 40 1 0 0 0 0 40 71 1 0 0 0 0 M CHG 2 10 -1 17 1 M END > DB12441 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DVJXNXPFYJIACK-ULQDDVLXSA-N/SDF?record_type=3d > NCCCC[C@@H]1NC(=O)[C@H](CCC(O)=O)NC(=O)C2=C(OCC[C@H](NC1=O)C(=O)NCC(O)=O)C=CC(=C2)[N+]([O-])=O > InChI=1S/C24H32N6O11/c25-9-2-1-3-15-23(37)29-17(22(36)26-12-20(33)34)8-10-41-18-6-4-13(30(39)40)11-14(18)21(35)27-16(24(38)28-15)5-7-19(31)32/h4,6,11,15-17H,1-3,5,7-10,12,25H2,(H,26,36)(H,27,35)(H,28,38)(H,29,37)(H,31,32)(H,33,34)/t15-,16-,17-/m0/s1 > DVJXNXPFYJIACK-ULQDDVLXSA-N > C24H32N6O11 > 580.551 > 580.212905874 > 12 > 73 > 56.31392858201955 > 0 > 7 > 0 > 0 > 3-[(4S,7S,10S)-7-(4-aminobutyl)-4-[(carboxymethyl)carbamoyl]-14-nitro-6,9,12-trioxo-3,4,5,6,7,8,9,10,11,12-decahydro-2H-1,5,8,11-benzoxatriazacyclotetradecin-10-yl]propanoic acid > -2.47 > -4.781641316571472 > -3.41 > 0 > 2 > -1 > 3.311408895912749 > 2.7040753197432683 > 9.88697770788459 > 269.39 > 137.04399999999998 > 11 > 0 > 2.28e-01 g/l > 3-[(4S,7S,10S)-7-(4-aminobutyl)-4-(carboxymethylcarbamoyl)-14-nitro-6,9,12-trioxo-2,3,4,5,7,8,10,11-octahydro-1,5,8,11-benzoxatriazacyclotetradecin-10-yl]propanoic acid > 0 $$$$