54771494 -OEChem-03112112353D 66 70 0 0 0 0 0 0 0999 V2000 2.7221 -3.4426 1.3110 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.2865 0.9372 2.6493 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5964 1.6209 1.8783 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8109 -3.4471 -0.1391 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0417 0.8645 -1.1426 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1805 1.4486 0.6719 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9097 -1.8891 -0.5094 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5098 1.1393 -0.5554 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3233 0.6893 -0.9968 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3795 1.1996 -1.6522 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1433 0.1581 0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1434 2.0719 -0.6544 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8780 1.0137 1.1741 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3088 0.0561 -2.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8197 0.1477 -1.9135 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3045 1.3646 1.4923 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1322 -0.9042 -1.3083 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1279 1.2854 -2.3297 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6099 1.8287 0.8968 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2472 -0.8188 -1.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9391 0.3188 -1.5356 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2514 1.3709 -2.1405 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3805 0.4443 -1.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9904 1.3911 -0.6072 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3631 -3.0995 -0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4463 1.5073 -0.4107 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0641 2.4799 0.4046 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3354 -4.0587 0.5174 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4236 2.2126 0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3028 -5.4359 0.5281 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6380 3.5435 1.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4044 2.9561 0.9497 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6056 4.3022 1.8881 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9648 4.0116 1.7553 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4311 -5.9925 1.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2274 -6.2559 -0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2830 -5.0197 1.6716 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2961 1.7541 -2.5947 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9534 0.2855 -1.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6717 -0.7968 0.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1500 -0.0639 0.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6471 3.0432 -0.5369 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1464 2.2672 -1.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9916 0.4516 2.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3017 1.9181 1.4055 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5027 0.4186 -3.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6477 -0.9889 -2.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7346 -1.7478 -1.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6524 2.1113 -2.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8552 1.2346 0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5596 2.8943 0.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7714 2.2652 -2.4762 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9122 -1.7804 -0.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9719 -0.3146 -1.8628 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4433 1.9175 1.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3729 2.1273 -0.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3475 0.6664 -0.8708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5855 3.7839 1.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4595 2.7292 0.8451 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2927 5.1287 2.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6953 4.6162 2.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6151 -7.0515 1.3271 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7043 -6.1503 0.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0443 -5.9557 -1.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4923 -7.3186 -0.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2080 -5.1596 2.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 1 37 1 0 0 0 0 2 16 2 0 0 0 0 3 19 1 0 0 0 0 3 55 1 0 0 0 0 4 25 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 16 1 0 0 0 0 7 20 1 0 0 0 0 7 25 1 0 0 0 0 7 53 1 0 0 0 0 8 9 1 0 0 0 0 8 29 1 0 0 0 0 8 57 1 0 0 0 0 9 26 2 0 0 0 0 10 12 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 13 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 15 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 48 1 0 0 0 0 18 22 2 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 52 1 0 0 0 0 23 24 2 0 0 0 0 23 54 1 0 0 0 0 24 26 1 0 0 0 0 24 56 1 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 27 29 1 0 0 0 0 27 31 2 0 0 0 0 28 30 2 0 0 0 0 29 32 2 0 0 0 0 30 35 1 0 0 0 0 30 36 1 0 0 0 0 31 33 1 0 0 0 0 31 58 1 0 0 0 0 32 34 1 0 0 0 0 32 59 1 0 0 0 0 33 34 2 0 0 0 0 33 60 1 0 0 0 0 34 61 1 0 0 0 0 35 37 2 0 0 0 0 35 62 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 37 66 1 0 0 0 0 M END > DB16637 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HHCSNTXVZDWIGT-CMDGGOBGSA-N/SDF?record_type=3d > CC1=C(SC=C1)C(=O)NC1=CC(CN2CCN(CC2)C(=O)CO)=CC=C1\C=C\C1=NNC2=CC=CC=C12 > InChI=1S/C28H29N5O3S/c1-19-10-15-37-27(19)28(36)29-25-16-20(17-32-11-13-33(14-12-32)26(35)18-34)6-7-21(25)8-9-24-22-4-2-3-5-23(22)30-31-24/h2-10,15-16,34H,11-14,17-18H2,1H3,(H,29,36)(H,30,31)/b9-8+ > HHCSNTXVZDWIGT-CMDGGOBGSA-N > C28H29N5O3S > 515.63 > 515.199110988 > 5 > 66 > 1.986716507850311 > 57.16995492459348 > 1 > 3 > 0 > 0 > N-(5-{[4-(2-hydroxyacetyl)piperazin-1-yl]methyl}-2-[(1E)-2-(1H-indazol-3-yl)ethenyl]phenyl)-3-methylthiophene-2-carboxamide > 3.586160037333334 > 1 > 0 > 5 > 0 > 14.007392003175957 > 13.421157856420272 > 6.249613452458211 > 101.56 > 149.1116 > 7 > 0 > N-(5-{[4-(2-hydroxyacetyl)piperazin-1-yl]methyl}-2-[(1E)-2-(1H-indazol-3-yl)ethenyl]phenyl)-3-methylthiophene-2-carboxamide > 0 $$$$