11188409 -OEChem-10051722453D 61 66 0 1 0 0 0 0 0999 V2000 7.7872 -0.3625 -1.0977 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3747 -0.3252 0.3950 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8156 -2.0348 0.5400 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1069 -0.3060 -0.1810 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5547 0.9297 0.5830 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0536 1.0536 0.3070 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7760 -0.1788 0.7702 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6455 -0.5235 0.1063 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2332 -1.5717 0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2834 -1.3314 -0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3065 2.1952 0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6988 2.2585 0.8445 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4046 0.8091 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2110 -1.4954 -0.9718 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1827 0.4133 0.5754 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7858 2.0029 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5930 -0.5194 2.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8772 -1.1272 1.5123 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1010 1.7611 0.6586 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9115 0.7403 -0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7358 -1.5900 -0.9956 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3722 -0.2141 -1.1572 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5190 0.0741 -0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6169 -1.6004 0.8588 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3932 -1.0041 -0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8399 1.2588 -0.9347 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6676 -0.9125 -0.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1124 1.3327 -1.5108 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0114 0.2676 -1.4213 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0162 -0.0606 -1.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7182 0.8069 1.6592 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0376 1.1258 -0.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4106 -2.0109 1.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5243 -2.3364 -0.7124 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5141 -1.1176 -1.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8118 -2.2601 0.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1086 2.9977 0.8642 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9395 2.5450 -0.8296 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5110 3.1521 0.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4875 2.4756 1.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8792 -1.1720 -1.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8071 -2.5043 -0.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3758 2.9130 -0.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9354 0.2906 2.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1588 -1.4147 2.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4479 -0.7194 2.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4011 -0.5288 2.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4865 -2.1473 1.5843 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9402 -1.1914 1.7677 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9332 2.4485 0.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3522 1.7284 -0.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3219 0.4273 0.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1045 -2.0776 -0.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0539 -2.2396 -1.8204 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1244 0.1984 -2.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0166 -0.7204 -0.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8923 -2.1705 1.4211 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1531 2.0859 -1.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3732 -1.7347 -0.6864 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4034 2.2333 -2.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9926 0.3539 -1.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 56 1 0 0 0 0 2 15 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 3 24 2 0 0 0 0 3 25 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 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 6 32 1 0 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 7 17 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 16 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 19 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 16 2 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 19 2 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 20 22 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 22 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 23 25 1 0 0 0 0 23 26 2 0 0 0 0 24 57 1 0 0 0 0 25 27 2 0 0 0 0 26 28 1 0 0 0 0 26 58 1 0 0 0 0 27 29 1 0 0 0 0 27 59 1 0 0 0 0 28 29 2 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 M END > DB12415 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PAFKTGFSEFKSQG-PAASFTFBSA-N/SDF?record_type=3d > [H][C@@]12CC=C(N3C=NC4=CC=CC=C34)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@]([H])(O)CC[C@]12C > InChI=1S/C26H32N2O/c1-25-13-11-18(29)15-17(25)7-8-19-20-9-10-24(26(20,2)14-12-21(19)25)28-16-27-22-5-3-4-6-23(22)28/h3-7,10,16,18-21,29H,8-9,11-15H2,1-2H3/t18-,19-,20-,21-,25-,26-/m0/s1 > PAFKTGFSEFKSQG-PAASFTFBSA-N > C26H32N2O > 388.5451 > 388.251463656 > 2 > 61 > 0.009216087764857958 > 46.65584147878657 > 1 > 1 > 0 > 1 > (3aS,3bR,7S,9aR,9bS,11aS)-1-(1H-1,3-benzodiazol-1-yl)-9a,11a-dimethyl-3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-ol > 5.95 > 4.467677880000001 > -5.25 > 0 > 0 > 6 > 0 > 18.204289505501876 > 4.9685676525353895 > 38.05 > 118.57849999999996 > 1 > 1 > 2.19e-03 g/l > tetrahydrofolic acid > 1 $$$$