153999 -OEChem-11201922043D 63 68 0 1 0 0 0 0 0999 V2000 2.3273 -0.0175 -1.1423 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9930 1.9890 1.6730 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2891 -2.3521 0.2422 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7646 2.2160 0.6193 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2656 -1.9958 -1.7234 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9580 0.2833 1.4735 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5074 -0.2047 1.1014 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4460 0.5403 -0.4450 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1644 2.0237 -0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1637 2.3288 0.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3126 1.4266 0.4935 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0330 3.1754 -0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2810 2.6992 -0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4125 0.5302 0.5958 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7875 -0.2657 0.8074 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4861 -1.5349 -0.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0458 1.1701 0.9752 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4888 -0.7546 0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4074 -1.7323 -2.5862 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0316 -2.8501 -0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0619 -3.1210 -0.9533 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6224 -1.2614 -1.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -1.0744 -1.4836 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7162 0.9031 1.1926 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4142 4.4159 -0.5914 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8536 -1.2443 0.5058 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2376 3.4863 -0.8286 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4079 -3.8254 0.8328 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7685 -4.3323 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5558 5.1794 -1.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8633 4.7218 -1.3659 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1218 0.2567 0.5836 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2482 -0.4548 2.7056 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7129 -5.0376 0.8961 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3574 -5.2868 0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2717 0.5249 -1.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8257 2.5119 -1.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1118 2.5063 0.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3306 1.7233 1.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3063 3.3679 1.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9757 -1.3143 0.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9214 -0.3006 1.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3499 0.3238 1.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1010 -0.9663 -3.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6279 -2.6508 -3.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8880 -2.0228 -1.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4657 -1.1231 -2.4748 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7330 -0.1342 -2.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4339 4.7786 -0.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2629 3.1438 -0.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4669 -0.2469 1.4255 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2304 -3.6469 1.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6172 -4.5278 -1.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2818 6.1416 -1.6701 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6020 5.3276 -1.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0541 1.0033 -0.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2870 -0.7318 0.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0293 0.5247 1.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3918 -0.4139 3.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0923 -0.0014 3.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4858 -1.5070 2.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0097 -5.7882 1.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8893 -6.2322 0.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 22 1 0 0 0 0 2 24 2 0 0 0 0 3 26 2 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 4 17 1 0 0 0 0 5 19 1 0 0 0 0 5 21 1 0 0 0 0 5 23 1 0 0 0 0 6 15 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 24 1 0 0 0 0 7 26 1 0 0 0 0 7 51 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 17 2 0 0 0 0 12 13 1 0 0 0 0 12 25 2 0 0 0 0 13 27 2 0 0 0 0 14 18 2 0 0 0 0 14 24 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 16 20 1 0 0 0 0 16 23 2 0 0 0 0 17 43 1 0 0 0 0 18 26 1 0 0 0 0 19 22 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 20 28 2 0 0 0 0 21 29 2 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 25 30 1 0 0 0 0 25 49 1 0 0 0 0 27 31 1 0 0 0 0 27 50 1 0 0 0 0 28 34 1 0 0 0 0 28 52 1 0 0 0 0 29 35 1 0 0 0 0 29 53 1 0 0 0 0 30 31 2 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 34 35 2 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0 M END > DB11829 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZCBUQCWBWNUWSU-SFHVURJKSA-N/SDF?record_type=3d > CN(C)C[C@@H]1CCN2C=C(C3=C2C=CC=C3)C2=C(C(=O)NC2=O)C2=CN(CCO1)C1=C2C=CC=C1 > InChI=1S/C28H28N4O3/c1-30(2)15-18-11-12-31-16-21(19-7-3-5-9-23(19)31)25-26(28(34)29-27(25)33)22-17-32(13-14-35-18)24-10-6-4-8-20(22)24/h3-10,16-18H,11-15H2,1-2H3,(H,29,33,34)/t18-/m0/s1 > ZCBUQCWBWNUWSU-SFHVURJKSA-N > C28H28N4O3 > 468.5469 > 468.216140782 > 4 > 63 > 51.162776070885386 > 1 > 1 > 0 > 0 > (18S)-18-[(dimethylamino)methyl]-17-oxa-4,14,21-triazahexacyclo[19.6.1.1^{7,14}.0^{2,6}.0^{8,13}.0^{22,27}]nonacosa-1(28),2(6),7(29),8(13),9,11,22(27),23,25-nonaene-3,5-dione > 3.66 > 2.97802764225088 > -3.99 > 0 > 6 > 1 > 9.761605430538793 > 8.746934643720412 > 68.5 > 135.85119999999998 > 2 > 1 > 4.75e-02 g/l > 4-{[2-amino-2-({2-carboxy-1-[(1-carboxy-2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)ethyl]carbamoyl}-2-[(4-{[(4-oxo-1H-pteridin-6-yl)methyl]amino}phenyl)formamido]butanoic acid > 0 $$$$