9852519 -OEChem-10051722383D 76 81 0 0 0 0 0 0 0999 V2000 -6.9118 -2.6318 0.9948 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.0163 -3.4671 -1.3189 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2089 0.8576 0.3150 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1517 -4.0566 0.3059 S 0 0 0 0 0 0 0 0 0 0 0 0 -11.0327 2.2776 -1.5449 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5684 3.4612 -0.2600 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7693 -2.6740 -0.2490 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5211 1.6905 0.3461 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9047 0.5478 0.2972 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2943 0.2396 0.2027 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0156 -1.6907 -0.0743 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0477 -0.4566 0.0941 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0333 0.6793 -0.2607 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9066 1.8498 -0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1287 3.2753 -0.6088 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8586 1.5271 1.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5868 3.5030 -1.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3156 1.7564 0.6676 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5391 3.1712 0.1411 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2909 0.3287 0.8456 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5950 1.9894 -0.7542 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8529 0.1566 1.3437 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1432 1.8721 -0.2876 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6658 -0.0453 0.1933 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0504 1.1504 0.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5978 0.0056 -0.6349 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1178 1.3127 1.4677 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1169 0.0904 -1.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6368 1.3582 1.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3595 -1.3782 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1666 2.4259 -0.5128 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9699 -0.2094 0.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3155 -0.5897 0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3876 -2.4282 -0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6949 -1.5223 0.4879 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6398 -2.2176 -0.6957 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4152 -1.0555 0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3738 -1.9505 0.4196 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9931 -1.4819 -0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7605 0.2269 -0.3147 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4179 -3.4109 -0.7175 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7296 -4.4868 -0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1217 1.1519 -0.9141 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5482 3.4877 -1.5112 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8404 4.0114 0.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8036 0.4778 1.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6213 2.1418 1.9435 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8318 2.8800 -1.8735 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7281 4.5461 -1.3093 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9666 1.5785 1.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6029 1.0311 -0.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3926 3.8904 0.9564 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5755 3.2792 -0.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9011 0.1129 1.7268 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5475 -0.4124 0.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7678 1.3195 -1.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6856 3.0191 -1.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7020 -0.8698 1.6932 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6878 0.7992 2.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9169 2.6491 0.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4960 2.0417 -1.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0564 0.9356 0.6531 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1958 -0.0534 -1.5513 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7657 -0.9384 -0.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2715 0.4559 2.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3723 2.2082 2.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8435 -0.8196 -1.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9368 0.9380 -1.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3883 2.3047 0.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0411 1.3093 2.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3603 0.4916 0.2779 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9745 -1.2873 -1.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1166 -2.9711 0.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1225 3.1018 -2.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0604 0.9703 -0.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0723 -5.5069 -0.0952 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 41 1 0 0 0 0 3 24 1 0 0 0 0 3 33 1 0 0 0 0 4 34 1 0 0 0 0 4 42 1 0 0 0 0 5 31 1 0 0 0 0 5 74 1 0 0 0 0 6 31 2 0 0 0 0 7 39 2 0 0 0 0 8 14 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 32 1 0 0 0 0 11 30 1 0 0 0 0 11 33 2 0 0 0 0 12 33 1 0 0 0 0 12 39 1 0 0 0 0 12 71 1 0 0 0 0 13 32 1 0 0 0 0 13 40 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 43 1 0 0 0 0 15 17 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 18 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 19 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 19 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 22 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 23 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 24 30 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 31 1 0 0 0 0 25 62 1 0 0 0 0 26 28 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 29 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 30 34 1 0 0 0 0 32 35 2 0 0 0 0 34 36 2 0 0 0 0 35 38 1 0 0 0 0 36 41 1 0 0 0 0 36 72 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 38 73 1 0 0 0 0 40 75 1 0 0 0 0 41 42 2 0 0 0 0 42 76 1 0 0 0 0 M END > DB11995 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OFZJKCQENFPZBH-UHFFFAOYSA-N/SDF?record_type=3d > OC(=O)C1CCN(CC1)C1=C(Cl)C=C(C=N1)C(=O)NC1=NC(C2=CC(Cl)=CS2)=C(S1)N1CCN(CC1)C1CCCCC1 > InChI=1S/C29H34Cl2N6O3S2/c30-20-15-23(41-17-20)24-27(37-12-10-35(11-13-37)21-4-2-1-3-5-21)42-29(33-24)34-26(38)19-14-22(31)25(32-16-19)36-8-6-18(7-9-36)28(39)40/h14-18,21H,1-13H2,(H,39,40)(H,33,34,38) > OFZJKCQENFPZBH-UHFFFAOYSA-N > C29H34Cl2N6O3S2 > 649.65 > 648.1510867 > 8 > 76 > 69.95384567684698 > 1 > 2 > 0 > 0 > 1-(3-chloro-5-{[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl}pyridin-2-yl)piperidine-4-carboxylic acid > 5.97 > 4.173269003738335 > -5.15 > 1 > 6 > 0 > 11.595622457504733 > 3.5012416501762837 > 8.398351917094065 > 101.89999999999999 > 169.15679999999992 > 7 > 0 > 4.65e-03 g/l > 1-(3-chloro-5-{[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl}pyridin-2-yl)piperidine-4-carboxylic acid > 0 $$$$