446552 -OEChem-11231911183D 54 57 0 1 0 0 0 0 0999 V2000 -1.7595 0.1800 1.5993 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9919 -2.9793 1.4141 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5773 -2.0100 -2.4828 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8719 -2.4424 0.2805 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5328 1.4477 -0.6627 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3588 -1.8840 -0.3033 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5989 2.8808 -0.7970 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6589 2.1578 0.4087 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6748 4.1566 -0.8390 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2530 2.9057 0.0392 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4126 2.5517 0.6212 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0032 4.0164 0.0562 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2895 3.8540 0.3960 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5352 -1.3660 1.4712 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6683 -0.1404 0.6593 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0345 -2.6019 0.6896 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6794 0.8453 0.4342 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6225 -2.4503 0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7541 -1.7068 -0.6355 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2516 1.7901 -0.3754 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1095 -0.2210 -0.7603 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8029 0.2552 -0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8873 0.5500 0.5483 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0130 -2.1717 -0.7671 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3930 -1.9036 -1.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5472 -2.8577 0.9685 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3011 1.0056 0.8732 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3474 -2.0260 -1.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0883 -1.7643 -1.5566 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2424 -2.7184 0.4955 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6514 -2.3868 0.3892 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2829 3.0197 -0.3699 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1795 2.0140 0.3997 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5148 -1.6155 1.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8780 -1.1810 2.3298 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0893 -3.4829 1.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7068 -2.8127 -0.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9362 -2.2075 -1.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1578 -0.1153 -1.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5035 0.2315 -1.5563 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7774 -0.2030 -0.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1793 1.9696 -1.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8527 0.4363 0.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5315 0.1507 1.3404 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1187 -1.8368 0.6814 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2210 -1.5875 -1.7126 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7142 -3.2889 1.9520 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0218 3.5815 -1.3973 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9310 -1.3323 -2.5414 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5627 -3.0767 1.1302 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1660 4.8109 -1.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7134 4.3740 -0.6001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6057 -3.4244 2.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6198 4.9269 -0.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 2 0 0 0 0 2 31 1 0 0 0 0 2 53 1 0 0 0 0 3 28 2 0 0 0 0 4 31 2 0 0 0 0 5 20 1 0 0 0 0 5 22 1 0 0 0 0 5 42 1 0 0 0 0 6 19 1 0 0 0 0 6 28 1 0 0 0 0 6 45 1 0 0 0 0 7 20 1 0 0 0 0 7 32 1 0 0 0 0 7 48 1 0 0 0 0 8 27 1 0 0 0 0 8 32 2 0 0 0 0 9 32 1 0 0 0 0 9 51 1 0 0 0 0 9 52 1 0 0 0 0 10 12 1 0 0 0 0 10 33 2 0 0 0 0 11 13 2 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 54 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 22 2 0 0 0 0 16 18 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 20 2 0 0 0 0 17 27 1 0 0 0 0 18 25 2 0 0 0 0 18 26 1 0 0 0 0 19 21 1 0 0 0 0 19 31 1 0 0 0 0 19 38 1 0 0 0 0 21 23 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 33 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 28 1 0 0 0 0 24 29 2 0 0 0 0 24 30 1 0 0 0 0 25 29 1 0 0 0 0 25 46 1 0 0 0 0 26 30 2 0 0 0 0 26 47 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 M END > DB03038 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MXAFDBCLWLMXSI-ZDUSSCGKSA-N/SDF?record_type=3d > [H]N([H])C1=NC(=O)C2=C(N([H])C=C2CCC2=CC=C(C=C2)C(=O)N([H])[C@@H](CCC2=NN([H])N=N2)C(O)=O)N1[H] > InChI=1S/C20H21N9O4/c21-20-24-16-15(18(31)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(30)23-13(19(32)33)7-8-14-26-28-29-27-14/h1-2,4-5,9,13H,3,6-8H2,(H,23,30)(H,32,33)(H,26,27,28,29)(H4,21,22,24,25,31)/t13-/m0/s1 > MXAFDBCLWLMXSI-ZDUSSCGKSA-N > C20H21N9O4 > 451.4386 > 451.171650205 > 10 > 54 > 44.05117742540874 > 0 > 6 > 0 > 1 > (2S)-2-{[4-(2-{2-amino-4-oxo-1H,4H,7H-pyrrolo[2,3-d]pyrimidin-5-yl}ethyl)phenyl]formamido}-4-(2H-1,2,3,4-tetrazol-5-yl)butanoic acid > 0.64 > 1.5442363977137867 > -3.82 > 1 > 4 > -2 > 4.820835609210693 > 3.2644486748667427 > 2.4103818242353063 > 204.13 > 119.43939999999999 > 9 > 0 > 6.85e-02 g/l > N-(3-{[4-(benzyloxy)-3,5-dimethoxyphenyl]formamido}-2-hydroxy-4-phenylbutyl)-3-(1,3-dioxoisoindol-2-yl)-N-{2-[(5S)-hexahydro-2H-1,3-benzodioxol-5-yl]ethyl}propanamide > 0 $$$$