9919680 -OEChem-10051722573D 50 54 0 0 0 0 0 0 0999 V2000 3.9770 2.1972 -1.7358 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1109 -0.3848 1.2073 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0924 0.1940 0.3855 O 0 5 0 0 0 0 0 0 0 0 0 0 4.9623 2.1834 0.3743 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4475 -0.9074 -0.5541 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1603 -2.9839 0.6868 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9740 0.7562 0.6212 N 0 3 0 0 0 0 0 0 0 0 0 0 5.7379 3.3819 0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0782 3.3452 -0.4387 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9698 3.6033 1.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1412 1.6895 -0.6257 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4479 0.4579 -0.2444 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2472 0.2097 -0.7804 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0105 -0.5392 0.6926 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1797 -1.7306 0.9823 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9257 -1.9038 0.3725 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1931 -1.0316 -1.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6501 -2.6839 1.8906 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9779 -0.5158 -0.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1298 -1.6693 -2.4857 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8685 -3.7886 2.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6408 -3.8900 1.5687 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1962 -0.6365 -1.3434 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0884 -1.7901 -3.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2515 -1.2736 -2.5831 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3878 -0.1074 -0.7587 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3909 0.3379 -0.2665 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5840 0.8673 0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8091 0.2614 0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5261 1.9873 1.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6925 2.4937 1.7011 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9073 1.8706 1.4352 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1192 4.2546 0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3501 4.1758 -1.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4756 2.3880 -0.7534 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2957 2.8193 1.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1701 4.6078 1.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0167 1.7142 1.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7904 0.9093 -1.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6166 -2.5765 2.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9319 -0.0194 0.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0291 -2.0765 -2.9414 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2076 -4.5420 2.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9836 -4.7298 1.7688 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1313 -2.2862 -4.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1936 -1.3756 -3.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9458 -0.6112 -0.5568 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5789 2.4780 1.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6568 3.3684 2.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8549 2.2026 1.8336 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 14 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 4 38 1 0 0 0 0 5 13 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 16 1 0 0 0 0 6 22 2 0 0 0 0 7 29 1 0 0 0 0 7 32 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 18 21 2 0 0 0 0 18 40 1 0 0 0 0 19 23 2 0 0 0 0 19 41 1 0 0 0 0 20 24 1 0 0 0 0 20 42 1 0 0 0 0 21 22 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 25 2 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 26 27 3 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 47 1 0 0 0 0 30 31 2 0 0 0 0 30 48 1 0 0 0 0 31 32 1 0 0 0 0 31 49 1 0 0 0 0 32 50 1 0 0 0 0 M CHG 2 3 -1 7 1 M END > DB13029 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JJWKQXNHYDJXKF-UHFFFAOYSA-N/SDF?record_type=3d > [O-][N+]1=CC(=CC=C1)C#CC1=CC(=CC=C1)N1C=C(C(=O)NC2CC2)C(=O)C2=CC=CN=C12 > InChI=1S/C25H18N4O3/c30-23-21-7-2-12-26-24(21)29(16-22(23)25(31)27-19-10-11-19)20-6-1-4-17(14-20)8-9-18-5-3-13-28(32)15-18/h1-7,12-16,19H,10-11H2,(H,27,31) > JJWKQXNHYDJXKF-UHFFFAOYSA-N > C25H18N4O3 > 422.444 > 422.137890456 > 5 > 50 > 45.45652334573399 > 1 > 1 > 0 > 1 > 3-(2-{3-[3-(cyclopropylcarbamoyl)-4-oxo-1,4-dihydro-1,8-naphthyridin-1-yl]phenyl}ethynyl)pyridin-1-ium-1-olate > 1.82 > 1.9803198480000006 > -4.92 > 0 > 5 > 0 > 14.289848123933776 > 1.8959474354259074 > 89.24000000000001 > 115.36079999999998 > 5 > 1 > 5.03e-03 g/l > 3-(2-{3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl}ethynyl)pyridin-1-ium-1-olate > 0 $$$$