50515 -OEChem-10051720453D 38 40 0 0 0 0 0 0 0999 V2000 0.5166 -2.5743 0.4690 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7093 1.9371 0.5148 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1816 -0.3377 0.4370 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8139 -0.5874 -0.4067 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4675 -2.6042 -0.3214 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4983 0.3778 0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1646 -0.9805 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5837 -0.7119 0.5887 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5348 1.3894 0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2414 -1.3813 0.3579 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8515 0.7393 -0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8841 1.0359 0.3823 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4137 -0.2287 -0.5915 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1493 -1.9695 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8987 2.7386 0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8261 -0.2631 -0.2978 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4761 -1.6081 -0.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1997 2.0951 -0.2749 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2290 3.0871 -0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3355 -0.0094 0.8335 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6157 -0.1442 -1.5489 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8956 -0.2358 1.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6958 -1.7939 0.7175 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0295 -0.7108 -1.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3242 0.8494 -0.7574 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8896 -3.0231 0.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1613 3.5318 0.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8673 0.0089 -0.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2331 2.3918 -0.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5108 4.1334 -0.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9532 -0.5273 1.7183 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1249 1.0630 0.9184 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4240 -0.1372 0.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6065 0.9459 -1.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2438 -0.5923 -2.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6558 -0.4713 -1.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2150 -3.5810 -0.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4318 -2.3426 -0.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 12 2 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 17 1 0 0 0 0 5 37 1 0 0 0 0 5 38 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 8 13 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 12 1 0 0 0 0 9 15 2 0 0 0 0 11 16 2 0 0 0 0 11 18 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 17 2 0 0 0 0 14 26 1 0 0 0 0 15 19 1 0 0 0 0 15 27 1 0 0 0 0 16 17 1 0 0 0 0 16 28 1 0 0 0 0 18 19 2 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 M END > DB05022 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UPALIKSFLSVKIS-UHFFFAOYSA-N/SDF?record_type=3d > CN(C)CCN1C(=O)C2=CC=CC3=CC(N)=CC(C1=O)=C23 > InChI=1S/C16H17N3O2/c1-18(2)6-7-19-15(20)12-5-3-4-10-8-11(17)9-13(14(10)12)16(19)21/h3-5,8-9H,6-7,17H2,1-2H3 > UPALIKSFLSVKIS-UHFFFAOYSA-N > C16H17N3O2 > 283.3251 > 283.132076803 > 4 > 38 > 0.9705742201966662 > 30.099252748012237 > 1 > 1 > 0 > 1 > 11-amino-3-[2-(dimethylamino)ethyl]-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaene-2,4-dione > 0.90 > 1.0962944290000003 > -2.57 > 0 > 1 > 3 > 1 > 8.517468222802735 > 66.64 > 83.3812 > 3 > 1 > 7.64e-01 g/l > tetrahydrofolic acid > 0 $$$$