9957008 -OEChem-10051720263D 62 65 0 0 0 0 0 0 0999 V2000 7.2011 -0.8723 0.8011 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6561 -2.2766 -1.8582 S 0 0 0 0 0 0 0 0 0 0 0 0 6.2082 2.5824 -0.7571 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6029 0.1329 0.0483 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.4188 0.1729 0.5154 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4930 0.9873 0.5671 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7299 -0.9579 -0.8179 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3443 1.7949 1.0486 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5450 -0.1081 -0.3066 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2011 1.2148 0.8381 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3774 -1.1141 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6629 1.4221 0.4422 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8320 -0.8230 -0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2111 0.0502 -0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1675 0.8452 0.4053 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7657 -2.5270 -0.5709 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3891 -0.9741 -0.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0823 1.7675 0.9645 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6648 -3.2096 0.4682 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6380 -3.1299 -0.6209 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5670 2.4391 -0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0523 -2.6247 0.5524 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0713 2.4778 -0.4364 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0734 -3.1326 -0.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3141 -1.5744 1.4322 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7833 3.5633 0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7496 1.4277 -1.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3562 -2.5905 -0.1741 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5969 -1.0322 1.5089 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1735 3.5984 -0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1398 1.4627 -1.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8517 2.5481 -0.6523 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6179 -1.5402 0.7059 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1254 0.9745 1.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6778 2.1640 0.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3234 -1.6223 0.9581 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9840 -1.8049 -0.7681 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7251 1.8366 -0.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1178 2.1559 1.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4125 -1.7497 -0.3133 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8986 -0.4764 -1.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3843 0.3473 0.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2392 -2.6081 -1.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7164 -1.4573 -0.3372 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4753 0.7472 1.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4862 2.3144 1.8257 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7394 -4.2814 0.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1916 -3.1520 1.4572 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5743 -4.1842 -0.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1218 -3.0880 0.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1740 3.4634 -0.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1549 1.9289 -1.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8092 2.5301 1.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8808 -3.9489 -0.9418 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5256 -1.1671 2.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2660 4.3863 0.5602 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2060 0.5756 -1.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1419 -2.9956 -0.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7857 -0.2123 2.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7228 4.4460 0.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6559 0.6391 -1.6487 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5098 1.7735 -1.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 17 1 0 0 0 0 2 20 1 0 0 0 0 3 32 1 0 0 0 0 3 62 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 14 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 42 1 0 0 0 0 6 14 1 0 0 0 0 6 15 2 0 0 0 0 7 14 2 0 0 0 0 7 17 1 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 8 53 1 0 0 0 0 9 15 1 0 0 0 0 9 17 2 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 18 21 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 22 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 23 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 24 54 1 0 0 0 0 25 29 2 0 0 0 0 25 55 1 0 0 0 0 26 30 1 0 0 0 0 26 56 1 0 0 0 0 27 31 2 0 0 0 0 27 57 1 0 0 0 0 28 33 2 0 0 0 0 28 58 1 0 0 0 0 29 33 1 0 0 0 0 29 59 1 0 0 0 0 30 32 2 0 0 0 0 30 60 1 0 0 0 0 31 32 1 0 0 0 0 31 61 1 0 0 0 0 M END > DB04020 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/AIBKIFHSQQYXLG-UHFFFAOYSA-N/SDF?record_type=3d > OC1=CC=C(CCNC2=NC(SCCCC3=CC=C(Cl)C=C3)=NC(=N2)N2CCNCC2)C=C1 > InChI=1S/C24H29ClN6OS/c25-20-7-3-18(4-8-20)2-1-17-33-24-29-22(27-12-11-19-5-9-21(32)10-6-19)28-23(30-24)31-15-13-26-14-16-31/h3-10,26,32H,1-2,11-17H2,(H,27,28,29,30) > AIBKIFHSQQYXLG-UHFFFAOYSA-N > C24H29ClN6OS > 485.045 > 484.181207977 > 7 > 62 > 1.1234749049210289 > 53.39941179166918 > 1 > 3 > 0 > 0 > 4-{2-[(4-{[3-(4-chlorophenyl)propyl]sulfanyl}-6-(piperazin-1-yl)-1,3,5-triazin-2-yl)amino]ethyl}phenol > 4.83 > 6.042896433964956 > -5.01 > 1 > 1 > 4 > 1 > 14.872772254702753 > 10.260759298491916 > 8.659212052701193 > 86.2 > 140.66739999999996 > 10 > 0 > 4.71e-03 g/l > biotin > 0 $$$$