11348631 -OEChem-10051721003D 41 43 0 0 0 0 0 0 0999 V2000 -6.0585 1.0350 -0.3874 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8292 -1.6137 0.1224 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0691 -1.0388 -0.8603 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5957 3.2652 0.3406 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8899 1.0620 0.0842 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6255 2.8575 0.2822 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8462 0.8331 -0.2642 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2281 2.2559 0.1101 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5075 -3.4249 -0.3501 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7166 -3.2311 0.9486 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0252 -3.3400 -0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7559 -2.9345 0.6666 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5233 -1.9283 0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0765 -1.0505 0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1219 0.3598 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2581 -1.7958 -0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3644 0.9923 -0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0590 0.2599 -0.4232 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4862 -1.1489 -0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5387 0.2402 -0.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6970 2.4272 0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8255 2.1335 0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2315 0.9606 -0.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0143 2.8245 0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2623 -4.4132 -0.7593 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1935 -2.6982 -1.1081 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8009 -4.1384 1.5575 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1316 -2.4015 1.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3476 -4.0344 0.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4959 -3.6654 -1.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1550 -3.6666 -0.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3147 -2.9839 1.6089 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1663 -1.6152 1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6197 -1.9297 0.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2524 -2.8812 -0.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4509 2.0716 -0.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0663 0.4683 0.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3937 -1.7433 -0.2583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7444 3.8499 0.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2066 0.5150 -0.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0376 3.8715 0.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 12 1 0 0 0 0 2 14 1 0 0 0 0 3 13 1 0 0 0 0 3 18 1 0 0 0 0 4 21 2 0 0 0 0 5 15 1 0 0 0 0 5 21 1 0 0 0 0 5 37 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 6 39 1 0 0 0 0 7 18 2 0 0 0 0 7 22 1 0 0 0 0 8 23 2 0 0 0 0 8 24 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 12 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 19 2 0 0 0 0 16 35 1 0 0 0 0 17 20 2 0 0 0 0 17 36 1 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 22 24 2 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 M END > DB07311 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JRSWWYITYIOHOP-UHFFFAOYSA-N/SDF?record_type=3d > ClC1=CC2=C(OCCCCCOC3=CN=CC(NC(=O)N2)=N3)C=C1 > InChI=1S/C16H17ClN4O3/c17-11-4-5-13-12(8-11)19-16(22)21-14-9-18-10-15(20-14)24-7-3-1-2-6-23-13/h4-5,8-10H,1-3,6-7H2,(H2,19,20,21,22) > JRSWWYITYIOHOP-UHFFFAOYSA-N > C16H17ClN4O3 > 348.784 > 348.098918137 > 5 > 41 > -0.000696813432911701 > 34.78880518426544 > 1 > 2 > 0 > 1 > 7-chloro-11,17-dioxa-2,4,20,22-tetraazatricyclo[16.3.1.0^{5,10}]docosa-1(22),5(10),6,8,18,20-hexaen-3-one > 2.85 > 3.011293643666667 > -3.78 > 0 > 0 > 3 > 0 > 18.393683995782453 > 10.156345564954997 > -0.40333886622797654 > 85.37 > 92.23919999999998 > 0 > 1 > 5.73e-02 g/l > biotin > 0 $$$$