131704300 -OEChem-01032017313D 65 66 0 1 0 0 0 0 0999 V2000 5.1601 -4.4501 -1.5938 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4025 -1.6512 -1.1902 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0793 1.3764 0.0326 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9371 -2.9759 1.0324 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6463 -0.8479 0.3278 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9056 -1.0780 0.4919 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1780 1.7583 -1.6433 N 0 3 0 0 0 0 0 0 0 0 0 0 5.7400 2.3759 -0.1986 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7831 3.3223 -0.7475 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7239 4.1440 1.0959 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4221 -1.2423 1.0124 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7432 -2.5987 1.6292 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7896 -3.1807 0.6819 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5900 -1.9603 0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6527 -1.3441 -0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9021 0.4625 -0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1172 -1.1314 -0.3017 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2859 0.7268 -0.5821 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1417 -0.1003 0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6442 -2.5818 -0.3083 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1973 1.2142 0.5391 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5706 1.3256 0.2375 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9017 -2.7363 -1.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6637 1.0669 0.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5943 2.3524 0.7124 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3456 2.1053 -0.4199 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3371 -0.1079 0.5489 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7011 1.9689 -0.7197 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6925 -0.2443 0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3745 0.7941 -0.3852 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6736 3.2377 0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1613 -0.4913 1.7662 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1915 -2.4587 2.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1275 -3.2528 1.7356 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2967 -3.6344 -0.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4120 -3.9457 1.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9852 -2.0782 -0.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4120 -1.7604 0.9472 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8490 -0.8645 -1.3324 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6978 -0.1436 -1.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0019 -0.9159 1.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4696 -0.3673 1.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0289 -0.1246 -0.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8482 -3.2416 -0.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9954 0.6564 1.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9800 2.2604 0.7952 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5356 1.4608 -2.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8262 2.6528 -1.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0864 1.9439 -2.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2242 1.5955 -0.7678 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7020 1.3750 0.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7999 -2.4053 -0.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8116 -2.1922 -2.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9177 2.0963 1.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1083 3.3352 0.7386 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2667 -3.8903 1.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8341 3.0274 -0.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8180 -0.9247 1.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2324 2.7777 -1.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2169 -1.1591 0.5092 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4299 0.6879 -0.6185 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8908 2.7171 -1.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5243 3.9892 -0.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9872 4.2156 1.7886 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5112 4.7751 1.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 15 2 0 0 0 0 3 16 2 0 0 0 0 4 20 1 0 0 0 0 4 56 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 5 16 1 0 0 0 0 6 15 1 0 0 0 0 6 17 1 0 0 0 0 6 41 1 0 0 0 0 7 18 1 0 0 0 0 7 47 1 0 0 0 0 7 48 1 0 0 0 0 7 49 1 0 0 0 0 8 25 1 0 0 0 0 8 31 2 0 0 0 0 9 31 1 0 0 0 0 9 62 1 0 0 0 0 9 63 1 0 0 0 0 10 31 1 0 0 0 0 10 64 1 0 0 0 0 10 65 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 39 1 0 0 0 0 18 21 1 0 0 0 0 18 40 1 0 0 0 0 19 22 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 23 1 0 0 0 0 20 44 1 0 0 0 0 21 24 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 25 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 28 1 0 0 0 0 26 57 1 0 0 0 0 27 29 2 0 0 0 0 27 58 1 0 0 0 0 28 30 2 0 0 0 0 28 59 1 0 0 0 0 29 30 1 0 0 0 0 29 60 1 0 0 0 0 30 61 1 0 0 0 0 M CHG 1 7 1 M END > DB06841 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DVFLYEYCMMLBTQ-VSZNYVQBSA-O/SDF?record_type=3d > NC(N)=NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]([NH3+])CC1=CC=CC=C1)[C@H](O)CCl > InChI=1S/C21H33ClN6O3/c22-13-18(29)16(8-4-10-26-21(24)25)27-19(30)17-9-5-11-28(17)20(31)15(23)12-14-6-2-1-3-7-14/h1-3,6-7,15-18,29H,4-5,8-13,23H2,(H,27,30)(H4,24,25,26)/p+1/t15-,16+,17+,18-/m1/s1 > DVFLYEYCMMLBTQ-VSZNYVQBSA-O > C21H34ClN6O3 > 453.986 > 453.238091691 > 6 > 65 > 1.8340381232824536 > 48.548168131573284 > 1 > 5 > 1 > 0 > (2R)-1-[(2S)-2-{[(2S,3S)-1-chloro-6-[(diaminomethylidene)amino]-2-hydroxyhexan-3-yl]carbamoyl}pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-aminium > -0.2829484253333335 > 0 > 2 > 2 > 2 > 15.605272236293263 > 13.555007816436797 > 11.163691851215857 > 161.68 > 130.97209999999998 > 11 > 1 > (2S)-2-({4-[(2E)-N-({2-amino-4-oxo-1H-pyrido[3,2-d]pyrimidin-6-yl}methyl)-3-{5-carbamoyl-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]imidazol-4-yl}prop-2-enamido]phenyl}formamido)pentanedioic acid > 0 $$$$