5462442 -OEChem-12271908563D 39 42 0 1 0 0 0 0 0999 V2000 -4.5623 -0.2521 -0.2696 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2432 1.5557 1.4789 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3874 -0.4201 -1.0245 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9430 0.3739 0.6376 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7489 0.4584 -0.6950 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3488 -0.7515 -1.5675 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5790 1.8048 -1.4189 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4651 -0.8891 1.4025 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5635 0.1792 0.3679 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1385 -0.6791 -1.9646 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8761 2.9542 -0.4646 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0313 -0.2753 -0.8155 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5968 -2.0434 -0.8148 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0299 2.8339 0.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6566 -2.1139 0.5277 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5247 0.4678 1.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9187 -3.4044 1.2449 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8436 0.3345 1.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3548 -0.1335 -0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8221 0.3705 -0.4601 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9672 -0.7643 -2.4736 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5639 1.9326 -1.8092 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2561 1.8535 -2.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7878 -1.1346 2.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4427 -0.6742 1.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4631 -1.6499 -2.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2668 0.0441 -2.7798 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2175 1.5120 1.7791 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9414 2.9517 -0.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6714 3.9099 -0.9601 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7192 -2.9427 -1.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2943 3.6433 1.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0312 2.9707 0.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1589 0.7924 2.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6899 -0.7585 -1.9336 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8226 -3.3211 1.8568 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0607 -4.2403 0.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0768 -3.6527 1.8992 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5578 0.5492 2.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 4 1 0 0 0 0 2 14 1 0 0 0 0 2 28 1 0 0 0 0 3 12 1 0 0 0 0 3 19 1 0 0 0 0 3 35 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 20 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 6 21 1 0 0 0 0 7 11 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 15 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 12 2 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 14 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 13 15 2 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 16 34 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 18 39 1 0 0 0 0 M END > DB03348 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YYWGABLTRMRUIT-HWWQOWPSSA-N/SDF?record_type=3d > [H][C@]12CCCN[C@]11CC(C)=C[C@H]2CC2=C1C=CC(=O)N2 > InChI=1S/C16H20N2O/c1-10-7-11-8-14-13(4-5-15(19)18-14)16(9-10)12(11)3-2-6-17-16/h4-5,7,11-12,17H,2-3,6,8-9H2,1H3,(H,18,19)/t11-,12+,16+/m0/s1 > YYWGABLTRMRUIT-HWWQOWPSSA-N > C16H20N2O > 256.3428 > 256.157563272 > 2 > 39 > 0.9982294598954035 > 28.423441478383854 > 1 > 2 > 0 > 1 > (1R,9R,10R)-16-methyl-6,14-diazatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,16-trien-5-one > 0.6735153546668239 > 0 > 1 > 4 > 1 > 11.217638919396169 > 9.766980026522516 > 41.129999999999995 > 78.06499999999998 > 0 > 1 > N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-[(diaminomethylidene)amino]-1-oxopentan-2-yl]cyclopentanecarboxamide > 0 $$$$