447518 -OEChem-01072017353D 75 78 0 1 0 0 0 0 0999 V2000 1.6912 -3.6721 2.0178 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.0208 0.4693 1.5818 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0592 1.1074 -2.0118 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0590 -0.1246 0.2968 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3495 -2.6657 0.7965 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2924 -3.5044 2.1817 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5464 -5.1458 1.3672 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9107 -3.4379 3.2785 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2905 2.6360 1.2130 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1617 0.6446 0.0796 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8885 -0.8810 -1.5683 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4544 1.8910 0.2647 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3506 2.9021 0.9809 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9688 4.3551 0.7039 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5813 4.7549 1.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4576 3.9402 0.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1941 1.5802 1.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8977 2.4712 2.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9112 0.3540 -1.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5914 -1.0067 -0.9524 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0767 1.9941 1.2432 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7322 -2.0826 -1.6263 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3107 0.6270 1.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9379 2.9177 0.6509 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3772 -2.2369 -0.9799 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4064 0.1836 0.3536 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0333 2.4744 -0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2677 1.1074 -0.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0158 -0.4487 -0.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2975 -1.4782 -1.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2045 -3.1399 0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4038 0.6479 -1.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0452 -1.6224 -0.8352 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9520 -3.2842 0.6661 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1276 -2.5254 0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2314 -0.3855 -1.7726 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2727 0.4193 -2.3769 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6307 0.4340 -0.3787 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3682 -0.0234 -3.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7262 -0.0087 -1.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5949 -0.2374 -2.4898 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1700 2.2481 -0.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3908 2.7718 0.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3447 2.7208 2.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0416 4.5506 -0.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7084 5.0068 1.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 5.8110 0.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5396 4.6825 2.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6308 3.7908 -0.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4754 4.5059 0.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1201 3.4159 2.5527 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6845 1.7481 2.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1262 -0.0344 0.8349 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7462 -1.2598 0.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5966 -1.8504 -2.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2594 -3.0457 -1.6068 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9582 -1.0533 -2.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6572 -0.0992 1.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7750 3.9857 0.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5786 -0.8851 0.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6959 3.2079 -0.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4148 -0.7756 -2.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0390 -3.7350 0.4306 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7915 -1.0313 -1.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8652 -4.0001 1.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1595 0.4884 -2.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1311 -0.3032 -1.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3077 -1.2906 -2.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3235 0.5810 -2.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7504 0.6073 0.6883 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2662 -0.2016 -4.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6814 -0.1754 -0.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4479 -0.5821 -3.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7400 -3.9427 2.9365 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6488 -5.9316 1.9453 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 2 0 0 0 0 2 17 2 0 0 0 0 3 19 2 0 0 0 0 4 29 2 0 0 0 0 5 35 1 0 0 0 0 6 74 1 0 0 0 0 7 75 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 12 1 0 0 0 0 10 19 1 0 0 0 0 10 53 1 0 0 0 0 11 20 1 0 0 0 0 11 29 1 0 0 0 0 11 57 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 42 1 0 0 0 0 13 14 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 15 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 18 21 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 20 1 0 0 0 0 20 22 1 0 0 0 0 20 54 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 26 1 0 0 0 0 23 58 1 0 0 0 0 24 27 2 0 0 0 0 24 59 1 0 0 0 0 25 30 2 0 0 0 0 25 31 1 0 0 0 0 26 28 2 0 0 0 0 26 60 1 0 0 0 0 27 28 1 0 0 0 0 27 61 1 0 0 0 0 28 32 1 0 0 0 0 29 36 1 0 0 0 0 30 33 1 0 0 0 0 30 62 1 0 0 0 0 31 34 2 0 0 0 0 31 63 1 0 0 0 0 32 37 2 0 0 0 0 32 38 1 0 0 0 0 33 35 2 0 0 0 0 33 64 1 0 0 0 0 34 35 1 0 0 0 0 34 65 1 0 0 0 0 36 66 1 0 0 0 0 36 67 1 0 0 0 0 36 68 1 0 0 0 0 37 39 1 0 0 0 0 37 69 1 0 0 0 0 38 40 2 0 0 0 0 38 70 1 0 0 0 0 39 41 2 0 0 0 0 39 71 1 0 0 0 0 40 41 1 0 0 0 0 40 72 1 0 0 0 0 41 73 1 0 0 0 0 M END > DB04495 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GGPXNASQNUOIPB-NSOVKSMOSA-N/SDF?record_type=3d > CC(=O)N[C@@H](CC1=CC=C(OP(O)(O)=O)C=C1)C(=O)N[C@H]1CCCCN(CC2=CC=C(C=C2)C2=CC=CC=C2)C1=O > InChI=1S/C30H34N3O7P/c1-21(34)31-28(19-22-12-16-26(17-13-22)40-41(37,38)39)29(35)32-27-9-5-6-18-33(30(27)36)20-23-10-14-25(15-11-23)24-7-3-2-4-8-24/h2-4,7-8,10-17,27-28H,5-6,9,18-20H2,1H3,(H,31,34)(H,32,35)(H2,37,38,39)/t27-,28-/m0/s1 > GGPXNASQNUOIPB-NSOVKSMOSA-N > C30H34N3O7P > 579.5806 > 579.213436969 > 6 > 75 > -1.7823704770945743 > 58.19002279844975 > 1 > 4 > 0 > 0 > {4-[(2S)-2-{[(3S)-1-({[1,1'-biphenyl]-4-yl}methyl)-2-oxoazepan-3-yl]carbamoyl}-2-acetamidoethyl]phenoxy}phosphonic acid > 2.68 > 2.908178365333333 > -5.94 > 1 > -2 > 4 > -2 > 6.745336319337417 > 1.7888695394168992 > -1.9362602694032782 > 145.27 > 153.46909999999997 > 10 > 0 > 6.64e-04 g/l > (E)-N''-(4-chlorophenyl)-N-hydroxyguanidine > 0 $$$$