2170 -OEChem-10051719173D 38 41 0 0 0 0 0 0 0999 V2000 -2.3797 -3.7674 1.4815 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7766 -0.7330 -1.3592 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6614 1.2475 -0.3221 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4262 1.9188 -0.1008 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5926 1.5934 -0.0983 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0507 2.5597 0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6379 0.5973 -1.1937 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4391 2.4847 0.8233 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0099 0.5778 -0.5216 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4110 0.7578 -0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2767 -0.7258 -0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7843 -1.3956 -0.6794 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9282 1.2047 0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2551 -1.4684 0.6088 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5123 0.1043 -0.5554 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8522 -2.7915 -0.6569 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1750 -2.8620 0.6498 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1261 -3.5230 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7479 2.0178 0.8751 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8761 -0.1731 -0.4219 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1071 1.7348 1.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6716 0.6413 0.3793 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0430 3.2856 -0.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3455 2.9181 0.9493 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3644 -0.4149 -1.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7002 1.1777 -2.1242 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4035 1.8824 1.7399 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7588 3.4917 1.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7487 0.1893 -1.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0151 -0.0970 0.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3306 1.8601 0.3661 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0639 -0.9690 1.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6688 -3.3114 -1.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0577 -4.6076 0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3306 2.8894 1.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3181 -1.0250 -0.9313 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7259 2.3756 1.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7298 0.4263 0.4934 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 12 1 0 0 0 0 2 15 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 31 1 0 0 0 0 5 10 2 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 16 1 0 0 0 0 13 15 1 0 0 0 0 13 19 2 0 0 0 0 14 17 2 0 0 0 0 14 32 1 0 0 0 0 15 20 2 0 0 0 0 16 18 2 0 0 0 0 16 33 1 0 0 0 0 17 18 1 0 0 0 0 18 34 1 0 0 0 0 19 21 1 0 0 0 0 19 35 1 0 0 0 0 20 22 1 0 0 0 0 20 36 1 0 0 0 0 21 22 2 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 M END > DB00543 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QWGDMFLQWFTERH-UHFFFAOYSA-N/SDF?record_type=3d > ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1 > InChI=1S/C17H16ClN3O/c18-12-5-6-15-13(11-12)17(21-9-7-19-8-10-21)20-14-3-1-2-4-16(14)22-15/h1-6,11,19H,7-10H2 > QWGDMFLQWFTERH-UHFFFAOYSA-N > C17H16ClN3O > 313.781 > 313.098189856 > 3 > 38 > 0.9852907716395237 > 32.83391633342346 > 1 > 1 > 0 > 1 > 13-chloro-10-(piperazin-1-yl)-2-oxa-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,9,12,14-heptaene > 2.82 > 3.077554494666667 > -3.26 > 0 > 1 > 4 > 1 > 8.825946769979556 > 36.86 > 89.81640000000002 > 0 > 1 > 1.71e-01 g/l > biotin > 1 $$$$