10950142 -OEChem-10051722413D 54 58 0 1 0 0 0 0 0999 V2000 5.1886 2.1470 0.3651 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7391 -1.3058 1.0179 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1500 3.1386 -0.4194 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5391 0.6041 1.2787 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0290 1.9489 -0.1971 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5070 0.9291 -0.1935 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4730 -2.5192 0.1123 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8080 1.3263 0.0966 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2752 5.3478 0.4492 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6083 -0.2259 0.0903 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1701 0.2071 0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8459 -0.4049 -0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9581 1.0968 -0.2836 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8683 1.5076 -0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4449 -0.3095 -0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3810 -1.1886 -0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1185 -0.7972 0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4339 1.9529 -0.2671 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1340 -0.6779 -1.2742 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9377 2.5423 -0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5190 0.8643 0.6433 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7207 -0.8215 -0.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8798 -2.2108 -0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7223 -3.0276 0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5732 -1.1429 -1.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8425 0.0984 -0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1568 -2.7941 -0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9049 -4.4003 0.2324 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3043 -4.1719 0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1784 -4.9744 0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9675 3.2858 0.2762 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2862 3.9755 -0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1992 1.5548 -1.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2703 1.7376 0.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3799 -1.8439 0.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0620 0.1279 -2.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5338 -1.5185 -1.6454 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1356 2.8083 -1.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6308 3.4523 0.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2644 -0.3157 -0.9963 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7198 -1.9073 -0.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8725 -1.5874 -2.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3505 -1.0292 1.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7554 -0.2732 -0.8248 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0678 -2.2110 -0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0408 -5.0531 0.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2947 -4.6174 0.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2874 -6.0499 0.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7856 3.2771 1.3581 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1369 3.8063 -0.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4722 3.9638 -1.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1165 3.4270 0.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4993 5.8551 0.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0988 5.3560 1.4532 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 10 1 0 0 0 0 2 43 1 0 0 0 0 3 18 2 0 0 0 0 4 21 2 0 0 0 0 5 8 1 0 0 0 0 5 31 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 18 1 0 0 0 0 7 16 2 0 0 0 0 7 24 1 0 0 0 0 8 26 2 0 0 0 0 9 32 1 0 0 0 0 9 53 1 0 0 0 0 9 54 1 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 10 21 1 0 0 0 0 11 14 2 0 0 0 0 11 17 1 0 0 0 0 12 16 1 0 0 0 0 12 17 2 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 18 1 0 0 0 0 14 20 1 0 0 0 0 15 16 1 0 0 0 0 15 22 2 0 0 0 0 17 35 1 0 0 0 0 19 25 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 22 23 1 0 0 0 0 22 26 1 0 0 0 0 23 24 1 0 0 0 0 23 27 2 0 0 0 0 24 28 2 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 26 44 1 0 0 0 0 27 29 1 0 0 0 0 27 45 1 0 0 0 0 28 30 1 0 0 0 0 28 46 1 0 0 0 0 29 30 2 0 0 0 0 29 47 1 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 31 50 1 0 0 0 0 32 51 1 0 0 0 0 32 52 1 0 0 0 0 M END > DB12124 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/IBTISPLPBBHVSU-UVOOVGFISA-N/SDF?record_type=3d > CC[C@@]1(O)C(=O)OCC2=C1C=C1N(CC3=C1N=C1C=CC=CC1=C3\C=N\OCCN)C2=O > InChI=1S/C23H22N4O5/c1-2-23(30)17-9-19-20-15(11-27(19)21(28)16(17)12-31-22(23)29)14(10-25-32-8-7-24)13-5-3-4-6-18(13)26-20/h3-6,9-10,30H,2,7-8,11-12,24H2,1H3/b25-10+/t23-/m0/s1 > IBTISPLPBBHVSU-UVOOVGFISA-N > C23H22N4O5 > 434.452 > 434.159019824 > 7 > 54 > 46.10644096820765 > 1 > 2 > 0 > 1 > (19S)-10-[(1E)-[(2-aminoethoxy)imino]methyl]-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione > 1.32 > 0.5232022826666669 > -3.61 > 0 > 5 > 1 > 11.711143899008427 > 8.8624194052681 > 127.34 > 117.33030000000001 > 5 > 1 > 1.06e-01 g/l > (19S)-10-[(1E)-[(2-aminoethoxy)imino]methyl]-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione > 0 $$$$