25116064 -OEChem-10051722573D 63 67 0 1 0 0 0 0 0999 V2000 -9.0356 0.9127 -0.5694 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9528 1.7373 2.1618 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6315 -2.0719 -0.2630 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6675 2.6438 0.5170 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4629 -1.6080 0.8408 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5683 0.6764 -0.3395 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6343 -0.1703 0.4413 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4276 0.2599 -1.7486 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7626 -2.0457 1.1580 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9483 1.0964 -0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4840 0.7760 1.2481 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3474 -0.7336 -0.6805 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9581 -0.9684 -2.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0119 0.7720 1.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8796 -0.0376 -2.7004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0715 0.4416 -1.6604 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1900 1.1580 -0.5029 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5163 1.5665 -0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0678 1.4581 0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6309 -1.5301 0.9984 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0090 0.2406 0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0437 0.8798 -0.6937 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2963 -2.4929 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6410 -0.7636 -0.8352 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3296 2.2309 1.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4460 0.8110 -0.6219 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2199 -0.1554 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6743 -0.2376 0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6427 -1.3423 0.7029 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9497 -1.4032 0.7886 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7000 0.5611 -0.4011 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2388 -1.8134 1.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0140 0.1639 -0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2806 -1.0119 0.5962 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0034 2.1785 -0.3205 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5383 0.6147 -0.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1068 -0.1987 1.5792 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5590 -1.1198 -0.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2484 -1.3122 -0.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6183 -2.0078 -2.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8487 -0.8834 -2.7766 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3177 0.5982 2.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3439 1.7965 1.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3523 -0.5410 -3.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3648 0.8407 -3.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6081 -1.8754 1.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1741 -1.5535 1.9522 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6087 0.2987 1.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0135 1.2289 -0.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8978 -0.2339 -2.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3492 -3.4942 0.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7313 -2.5710 -0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1215 -0.7826 -1.8011 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6841 -0.4915 -1.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2404 3.3037 1.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3305 2.0439 1.7212 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6117 1.9671 2.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9732 1.6310 -1.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9859 1.6383 2.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7348 -2.9093 1.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5071 1.4686 -0.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4426 -2.7189 1.6267 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3109 -1.2968 0.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 11 1 0 0 0 0 2 59 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 18 2 0 0 0 0 5 29 2 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 18 1 0 0 0 0 7 14 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 16 1 0 0 0 0 8 22 1 0 0 0 0 8 50 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 9 60 1 0 0 0 0 10 11 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 14 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 15 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 22 2 0 0 0 0 19 25 1 0 0 0 0 20 23 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 24 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 26 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 27 2 0 0 0 0 26 58 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 2 0 0 0 0 31 61 1 0 0 0 0 32 34 2 0 0 0 0 32 62 1 0 0 0 0 33 34 1 0 0 0 0 34 63 1 0 0 0 0 M END > DB13019 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MCTXSDCWFQAGFS-UEXNTNOUSA-N/SDF?record_type=3d > CC1=C(NC2=C1C(=O)N(C[C@H](O)CN1CCOCC1)CCC2)\C=C1/C(=O)NC2=CC=C(F)C=C12 > InChI=1S/C25H29FN4O4/c1-15-22(12-19-18-11-16(26)4-5-20(18)28-24(19)32)27-21-3-2-6-30(25(33)23(15)21)14-17(31)13-29-7-9-34-10-8-29/h4-5,11-12,17,27,31H,2-3,6-10,13-14H2,1H3,(H,28,32)/b19-12-/t17-/m1/s1 > MCTXSDCWFQAGFS-UEXNTNOUSA-N > C25H29FN4O4 > 468.529 > 468.217283593 > 5 > 63 > 48.94535409561397 > 1 > 3 > 0 > 1 > (3Z)-5-fluoro-3-({5-[(2R)-2-hydroxy-3-(morpholin-4-yl)propyl]-3-methyl-4-oxo-1H,4H,5H,6H,7H,8H-pyrrolo[3,2-c]azepin-2-yl}methylidene)-2,3-dihydro-1H-indol-2-one > 1.90 > 1.6375910883333349 > -3.37 > 0 > 5 > 0 > 14.441962674947362 > 11.462440415767993 > 6.458172217309771 > 97.9 > 129.49519999999998 > 5 > 1 > 2.02e-01 g/l > (3Z)-5-fluoro-3-({5-[(2R)-2-hydroxy-3-(morpholin-4-yl)propyl]-3-methyl-4-oxo-1H,6H,7H,8H-pyrrolo[3,2-c]azepin-2-yl}methylidene)-1H-indol-2-one > 0 $$$$