121596701 -OEChem-05072111043D 53 57 0 1 0 0 0 0 0999 V2000 -2.6119 -3.4380 -0.4233 S 0 0 1 0 0 0 0 0 0 0 0 0 -3.1789 -4.6572 0.1686 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7148 4.8708 -0.1519 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4048 -2.4808 -1.3659 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1674 -1.4298 0.2157 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5639 2.3140 0.0517 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3415 0.9362 -0.2076 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9701 -1.4693 -1.8359 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3207 0.7637 0.7741 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9257 -2.4457 0.9051 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5401 -3.2581 2.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7901 -2.4274 2.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1353 -1.2430 0.5136 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1850 -3.9731 -1.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7621 -0.0142 0.4744 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9663 1.0505 0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8364 -0.3140 -0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7888 2.5058 -0.7507 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7601 3.5125 0.3224 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5576 3.7209 -0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2296 -0.4745 -0.4568 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6568 4.6566 0.7796 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4300 2.6799 -2.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2214 0.1961 0.2731 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6746 -1.2860 -1.4919 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5576 0.0060 -0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2092 1.0951 1.3758 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9295 -0.8232 -1.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5142 1.4262 1.6606 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7093 -2.9211 2.7114 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6446 -4.3354 2.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7426 -2.9438 2.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7855 -1.5569 2.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5230 -4.6844 -2.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7156 -3.1123 -1.8378 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4868 -4.4642 -0.6786 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8064 0.0957 0.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5277 -2.8462 -2.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4615 1.6446 -0.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2237 3.7978 -0.5902 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0153 3.3163 1.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4000 3.9605 -0.8776 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9708 3.5180 0.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0791 4.4588 1.7724 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0748 5.5812 0.8479 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7928 3.5539 -2.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3359 2.8043 -2.8333 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8951 1.8023 -2.6093 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9714 -1.8400 -2.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3444 1.4639 1.9105 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9571 -0.9876 -1.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3295 0.8225 0.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9400 2.0731 2.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 4 2 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 3 20 1 0 0 0 0 3 22 1 0 0 0 0 4 38 1 0 0 0 0 5 13 1 0 0 0 0 5 17 2 0 0 0 0 6 16 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 16 2 0 0 0 0 7 17 1 0 0 0 0 8 25 1 0 0 0 0 8 28 2 0 0 0 0 9 26 1 0 0 0 0 9 29 1 0 0 0 0 9 52 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 2 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 17 21 1 0 0 0 0 18 20 1 0 0 0 0 18 23 1 0 0 0 0 18 39 1 0 0 0 0 19 22 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 24 1 0 0 0 0 21 25 2 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 25 49 1 0 0 0 0 26 28 1 0 0 0 0 27 29 2 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 29 53 1 0 0 0 0 M END > DB14917 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DTTJKLNXNZAVSM-JYCIKRDWSA-N/SDF?record_type=3d > C[C@@H]1COCCN1C1=NC(=NC(=C1)C1(CC1)[S@](C)(=N)=O)C1=CN=CC2=C1C=CN2 > InChI=1S/C20H24N6O2S/c1-13-12-28-8-7-26(13)18-9-17(20(4-5-20)29(2,21)27)24-19(25-18)15-10-22-11-16-14(15)3-6-23-16/h3,6,9-11,13,21,23H,4-5,7-8,12H2,1-2H3/t13-,29-/m1/s1 > DTTJKLNXNZAVSM-JYCIKRDWSA-N > C20H24N6O2S > 412.51 > 412.168145211 > 7 > 53 > 2.99653117762309 > 43.095670678475585 > 1 > 2 > 0 > 1 > (R)-imino(methyl)(1-{6-[(3R)-3-methylmorpholin-4-yl]-2-{1H-pyrrolo[2,3-c]pyridin-4-yl}pyrimidin-4-yl}cyclopropyl)-lambda6-sulfanone > 2.40 > 1.9058306453333336 > -3.51 > 0 > 0 > 5 > 0 > 13.758072124537467 > 4.504480830803547 > 107.85 > 121.98749999999998 > 4 > 1 > 1.27e-01 g/l > (R)-imino(methyl)(1-{6-[(3R)-3-methylmorpholin-4-yl]-2-{1H-pyrrolo[2,3-c]pyridin-4-yl}pyrimidin-4-yl}cyclopropyl)-lambda6-sulfanone > 0 $$$$