6018 -OEChem-10051720433D 50 52 0 1 0 0 0 0 0999 V2000 2.1525 -2.0472 0.2632 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4368 -2.2015 -0.4921 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7281 -0.2002 0.9361 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2149 1.8266 -0.5154 N 0 0 2 0 0 0 0 0 0 0 0 0 0.4822 0.7351 -1.2050 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7194 0.2454 0.7137 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7447 1.4253 0.7992 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -0.4663 -1.3891 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3675 3.0215 -0.4315 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8914 0.4454 -0.5995 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0757 -0.8704 -0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0600 0.6276 0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9195 2.8016 0.3665 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5702 1.4655 0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0926 -0.5110 0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5533 -0.7763 -0.8013 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8528 1.2304 0.6233 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3656 -1.0212 1.5338 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6099 -1.6652 -0.7635 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8323 -0.9973 -0.2844 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4803 0.0032 0.4306 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2163 -3.2148 0.4867 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8310 0.1436 0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2649 1.0889 -2.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8612 -0.1137 1.7392 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9341 1.1472 1.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2625 2.2759 1.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2229 -0.1875 -2.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9319 -1.3358 -1.8286 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1098 3.3376 -1.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9303 3.8607 -0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9341 0.9750 -0.9393 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4767 1.4785 0.6487 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6244 3.6063 0.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7012 2.8692 1.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0280 -0.1156 -0.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0918 -1.5742 -1.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3615 2.0128 1.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6301 -0.1942 2.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2088 -1.7210 1.5237 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5124 -1.5525 1.9662 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1950 -2.5116 -0.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5111 -2.1056 -1.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0135 -1.3662 -1.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1516 -3.4612 0.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7649 -4.1103 0.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5867 -2.8928 1.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8164 1.2130 -0.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7542 -0.0843 0.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8116 -0.4432 -0.8246 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 20 1 0 0 0 0 2 22 1 0 0 0 0 3 21 1 0 0 0 0 3 23 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 11 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 13 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 14 1 0 0 0 0 10 16 2 0 0 0 0 12 15 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 15 36 1 0 0 0 0 16 20 1 0 0 0 0 16 37 1 0 0 0 0 17 21 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 21 2 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 M END > DB04844 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MKJIEFSOBYUXJB-UHFFFAOYSA-N/SDF?record_type=3d > COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1 > InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3 > MKJIEFSOBYUXJB-UHFFFAOYSA-N > C19H27NO3 > 317.4226 > 317.199093735 > 4 > 50 > 0.6795676211341762 > 36.59489986304856 > 1 > 0 > 0 > 1 > 9,10-dimethoxy-3-(2-methylpropyl)-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-one > 3.23 > 3.4010616590000007 > -2.94 > 0 > 1 > 3 > 1 > 19.301955985809137 > 7.3264962842053185 > 38.77 > 91.3074 > 4 > 1 > 3.61e-01 g/l > tetrahydrofolic acid > 1 $$$$