5288878 -OEChem-10051721173D 39 40 0 1 0 0 0 0 0999 V2000 1.9689 -1.5422 -1.0583 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4869 1.9539 -0.0744 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2226 -3.1827 1.1763 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4129 0.8582 -1.7512 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5322 -0.0005 0.7004 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2001 -1.6156 -0.8641 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3613 -0.2934 0.3134 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 2.5852 0.4957 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5389 -1.1049 0.1446 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8169 -0.2993 0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2786 0.8431 0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0428 0.3651 -0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6652 0.4449 0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1562 -0.5848 -0.3121 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2583 -0.0694 -0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4327 -2.2427 1.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0602 -0.5812 -0.8115 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6153 1.0857 0.8468 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9230 2.1468 0.4195 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3183 1.6698 0.2523 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8658 0.8758 -0.6141 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3470 -0.3240 -0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3997 -0.9653 -0.8737 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9547 0.7015 0.7847 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7436 -0.7241 -0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5094 -1.5491 -0.8577 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7045 -0.9180 0.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8670 0.0773 1.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4096 0.4530 0.9997 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4652 -1.1138 -0.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6112 -2.1862 1.8725 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3620 -1.0893 -1.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3501 1.8705 1.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6517 2.9315 0.5971 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3211 2.0791 0.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6865 -1.7623 -1.5549 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6584 1.2232 1.4275 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5205 2.7084 -0.7004 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4717 -0.2784 0.6493 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 21 1 0 0 0 0 2 38 1 0 0 0 0 3 16 2 0 0 0 0 4 21 2 0 0 0 0 5 25 1 0 0 0 0 5 39 1 0 0 0 0 6 25 2 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 7 29 1 0 0 0 0 8 19 2 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 9 26 1 0 0 0 0 10 21 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 15 2 0 0 0 0 11 19 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 20 2 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 23 1 0 0 0 0 17 32 1 0 0 0 0 18 24 2 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 M END > DB08251 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JNRAPROKLOUIRA-AWEZNQCLSA-N/SDF?record_type=3d > [H][C@@](CC(O)=O)(NC(=O)C1=CN=CC(=C1)C1=CC=C(C=C1)C(O)=O)C=O > InChI=1S/C17H14N2O6/c20-9-14(6-15(21)22)19-16(23)13-5-12(7-18-8-13)10-1-3-11(4-2-10)17(24)25/h1-5,7-9,14H,6H2,(H,19,23)(H,21,22)(H,24,25)/t14-/m0/s1 > JNRAPROKLOUIRA-AWEZNQCLSA-N > C17H14N2O6 > 342.3029 > 342.08518619 > 7 > 39 > -1.9985301430846685 > 33.48475524485342 > 1 > 3 > 0 > 1 > 4-(5-{[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl}pyridin-3-yl)benzoic acid > 0.76 > -0.13159230270119737 > -4.12 > 0 > -2 > 2 > -2 > 4.29255233682619 > 3.7025429513162544 > 2.9160001551273123 > 133.66 > 85.9571 > 7 > 1 > 2.60e-02 g/l > biotin > 0 $$$$