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Molecule Name PUBCHEM_CACTVS_HBOND_ACCEPTOR PUBCHEM_CACTVS_HBOND_DONOR PUBCHEM_CACTVS_ROTATABLE_BOND PUBCHEM_EXACT_MASS PUBCHEM_MOLECULAR_WEIGHT PUBCHEM_OPENEYE_CAN_SMILES PUBCHEM_OPENEYE_ISO_SMILES PUBCHEM_CACTVS_TPSA PUBCHEM_MONOISOTOPIC_WEIGHT PUBCHEM_HEAVY_ATOM_COUNT PUBCHEM_ATOM_DEF_STEREO_COUNT PUBCHEM_ISOTOPIC_ATOM_COUNT Dataset Name
456295 7 1 8 531.318 531.668 CC1=NN=C(N1C2CC3CCC(C2)N3CCC(C4=CC(=CC=C4)F)NC(=O)C5CCC(CC5)(F)F)C(C)C CC1=NN=C(N1C2CC3CCC(C2)N3CC[C@@H](C4=CC(=CC=C4)F)NC(=O)C5CCC(CC5)(F)F)C(C)C 63 531.318 38 1 0 Maraviroc_analogs
473665 4 1 8 449.315 449.643 CC1=NN=C(N1C2CC3CCC(C2)N3CCC(C4=CC=CC=C4)NC(=O)C5CCC5)C(C)C CC1=NN=C(N1C2CC3CCC(C2)N3CC[C@@H](C4=CC=CC=C4)NC(=O)C5CCC5)C(C)C 63 449.315 33 1 0 Maraviroc_analogs
473690 4 1 8 463.331 463.67 CC1=NN=C(N1C2CC3CCC(C2)N3CCC(C4=CC=CC=C4)NC(=O)C5CCCC5)C(C)C CC1=NN=C(N1C2CC3CCC(C2)N3CC[C@@H](C4=CC=CC=C4)NC(=O)C5CCCC5)C(C)C 63 463.331 34 1 0 Maraviroc_analogs
473702 7 1 9 491.287 491.603 CC1=NN=C(N1C2CC3CCC(C2)N3CCC(C4=CC=CC=C4)NC(=O)CCC(F)(F)F)C(C)C CC1=NN=C(N1C2CC3CCC(C2)N3CC[C@@H](C4=CC=CC=C4)NC(=O)CCC(F)(F)F)C(C)C 63 491.287 35 1 0 Maraviroc_analogs
483407 6 1 8 513.328 513.678 CC1=NN=C(N1C2CC3CCC(C2)N3CCC(C4=CC=CC=C4)NC(=O)C5CCC(CC5)(F)F)C(C)C CC1=NN=C(N1C2CC3CCC(C2)N3CC[C@@H](C4=CC=CC=C4)NC(=O)C5CCC(CC5)(F)F)C(C)C 63 513.328 37 1 0 Maraviroc_analogs
3002977 6 1 8 513.328 513.678 CC1=NN=C(N1C2CC3CCC(C2)N3CCC(C4=CC=CC=C4)NC(=O)C5CCC(CC5)(F)F)C(C)C CC1=NN=C(N1C2C[C@H]3CC[C@@H](C2)N3CC[C@@H](C4=CC=CC=C4)NC(=O)C5CCC(CC5)(F)F)C(C)C 63 513.328 37 3 0 Maraviroc_analogs
9955371 4 1 8 449.315 449.643 CC1=NN=C(N1C2CC3CCC(C2)N3CCC(C4=CC=CC=C4)NC(=O)C5CCC5)C(C)C CC1=NN=C(N1C2CC3CCC(C2)N3CC[C@H](C4=CC=CC=C4)NC(=O)C5CCC5)C(C)C 63 449.315 33 1 0 Maraviroc_analogs
10277328 4 1 8 477.347 477.697 CC1=NN=C(N1C2CC3CCC(C2)N3CCC(C4=CC=CC=C4)NC(=O)C5CCCCC5)C(C)C CC1=NN=C(N1C2CC3CCC(C2)N3CC[C@@H](C4=CC=CC=C4)NC(=O)C5CCCCC5)C(C)C 63 477.347 35 1 0 Maraviroc_analogs
11351405 4 1 8 449.315 449.643 CC1=NN=C(N1C2CC3CCC(C2)N3CCC(C4=CC=CC=C4)NC(=O)C5CCC5)C(C)C CC1=NN=C(N1C2C[C@H]3CC[C@@H](C2)N3CC[C@@H](C4=CC=CC=C4)NC(=O)C5CCC5)C(C)C 63 449.315 33 3 0 Maraviroc_analogs
11988311 4 1 8 451.331 451.659 CC1=NN=C(N1C2CCN(CC2)C(C)CC(C3=CC=CC=C3)NC(=O)C4CCCC4)C(C)C CC1=NN=C(N1C2CCN(CC2)C(C)C[C@@H](C3=CC=CC=C3)NC(=O)C4CCCC4)C(C)C 63 451.331 33 1 0 Maraviroc_analogs
15982721 7 1 8 514.323 514.666 CC1=NN=C(N1N2CC3CCC(C2)N3CCC(C4=CC=CC=C4)NC(=O)C5CCC(CC5)(F)F)C(C)C CC1=NN=C(N1N2C[C@H]3CC[C@H](C2)N3CC[C@@H](C4=CC=CC=C4)NC(=O)C5CCC(CC5)(F)F)C(C)C 66.3 514.323 37 3 0 Maraviroc_analogs
16074488 6 0 6 539.344 539.716 CC1=NN=C(N1C2CC3CCC(C2)N3CC4CN(CC4C5=CC=CC=C5)C(=O)C6CCC(CC6)(F)F)C(C)C CC1=NN=C(N1C2C[C@H]3CC[C@@H](C2)N3C[C@H]4CN(C[C@@H]4C5=CC=CC=C5)C(=O)C6CCC(CC6)(F)F)C(C)C 54.3 539.344 39 4 0 Maraviroc_analogs
16123329 6 1 8 513.328 513.678 CC1=NN=C(N1C2CC3CCC(C2)N3CCC(C4=CC=CC=C4)NC(=O)C5CCC(CC5)(F)F)C(C)C CC1=NN=C(N1C2C[C@@H]3CCC(C2)N3CCC(C4=CC=CC=C4)NC(=O)C5CCC(CC5)(F)F)C(C)C 63 513.328 37 1 0 Maraviroc_analogs
18758292 7 1 9 491.287 491.603 CC1=NN=C(N1C2CC3CCC(C2)N3CCC(C4=CC=CC=C4)NC(=O)CCC(F)(F)F)C(C)C CC1=NN=C(N1C2CC3CCC(C2)N3CCC(C4=CC=CC=C4)NC(=O)CCC(F)(F)F)C(C)C 63 491.287 35 0 0 Maraviroc_analogs
18758297 7 1 8 531.318 531.668 CC1=NN=C(N1C2CC3CCC(C2)N3CCC(C4=CC(=CC=C4)F)NC(=O)C5CCC(CC5)(F)F)C(C)C CC1=NN=C(N1C2CC3CCC(C2)N3CCC(C4=CC(=CC=C4)F)NC(=O)C5CCC(CC5)(F)F)C(C)C 63 531.318 38 0 0 Maraviroc_analogs
18758298 4 1 8 463.331 463.67 CC1=NN=C(N1C2CC3CCC(C2)N3CCC(C4=CC=CC=C4)NC(=O)C5CCCC5)C(C)C CC1=NN=C(N1C2CC3CCC(C2)N3CCC(C4=CC=CC=C4)NC(=O)C5CCCC5)C(C)C 63 463.331 34 0 0 Maraviroc_analogs
18758305 4 1 8 449.315 449.643 CC1=NN=C(N1C2CC3CCC(C2)N3CCC(C4=CC=CC=C4)NC(=O)C5CCC5)C(C)C CC1=NN=C(N1C2CC3CCC(C2)N3CCC(C4=CC=CC=C4)NC(=O)C5CCC5)C(C)C 63 449.315 33 0 0 Maraviroc_analogs
20609961 7 1 12 507.318 507.646 CCC(CC1CCCN1CCC(C2=CC=CC=C2)NC(=O)CCC(F)(F)F)N3C(=NN=C3C(C)C)C CCC(CC1CCCN1CCC(C2=CC=CC=C2)NC(=O)CCC(F)(F)F)N3C(=NN=C3C(C)C)C 63 507.318 36 0 0 Maraviroc_analogs
20609962 7 1 11 547.35 547.711 CCC(CC1CCCN1CCC(C2=CC(=CC=C2)F)NC(=O)C3CCC(CC3)(F)F)N4C(=NN=C4C(C)C)C CCC(CC1CCCN1CCC(C2=CC(=CC=C2)F)NC(=O)C3CCC(CC3)(F)F)N4C(=NN=C4C(C)C)C 63 547.35 39 0 0 Maraviroc_analogs
20609965 6 1 11 529.359 529.721 CCC(CC1CCCN1CCC(C2=CC=CC=C2)NC(=O)C3CCC(CC3)(F)F)N4C(=NN=C4C(C)C)C CCC(CC1CCCN1CCC(C2=CC=CC=C2)NC(=O)C3CCC(CC3)(F)F)N4C(=NN=C4C(C)C)C 63 529.359 38 0 0 Maraviroc_analogs
20609973 4 1 11 479.362 479.713 CCC(CC1CCCN1CCC(C2=CC=CC=C2)NC(=O)C3CCCC3)N4C(=NN=C4C(C)C)C CCC(CC1CCCN1CCC(C2=CC=CC=C2)NC(=O)C3CCCC3)N4C(=NN=C4C(C)C)C 63 479.362 35 0 0 Maraviroc_analogs
20609972 4 1 11 465.347 465.686 CCC(CC1CCCN1CCC(C2=CC=CC=C2)NC(=O)C3CCC3)N4C(=NN=C4C(C)C)C CCC(CC1CCCN1CCC(C2=CC=CC=C2)NC(=O)C3CCC3)N4C(=NN=C4C(C)C)C 63 465.347 34 0 0 Maraviroc_analogs
20609977 4 1 7 409.284 409.578 CC1=NN=C(N1C2CC3CCC(C2)N3CCC(C4=CC=CC=C4)NC(=O)C)C(C)C CC1=NN=C(N1C2CC3CCC(C2)N3CCC(C4=CC=CC=C4)NC(=O)C)C(C)C 63 409.284 30 0 0 Maraviroc_analogs
22570509 6 1 8 513.328 513.678 CC1=NN=C(N1C2CC3CCC(C2)N3CCC(C4=CC=CC=C4)NC(=O)C5CCC(CC5)(F)F)C(C)C CC1=NN=C(N1C2CC3CCC(C2)N3CCC(C4=CC=CC=C4)NC(=O)C5CCC(CC5)(F)F)C(C)C 63 513.328 37 0 0 Maraviroc_analogs
23725098 6 1 8 513.328 513.678 CC1=NN=C(N1C2CC3CCC(C2)N3CCC(C4=CC=CC=C4)NC(=O)C5CCC(CC5)(F)F)C(C)C CC1=NN=C(N1C2C[C@H]3CC[C@@H](C2)N3CC[C@H](C4=CC=CC=C4)NC(=O)C5CCC(CC5)(F)F)C(C)C 63 513.328 37 3 0 Maraviroc_analogs
25256350 6 1 8 514.334 514.684 CC1=NN=C(N1C2CC3CCC(C2)N3CCC(C4=CC=CC=C4)NC(=O)C5CCC(CC5)(F)F)C(C)C [2H]N(C(CCN1C2CCC1CC(C2)N3C(=NN=C3C(C)C)C)C4=CC=CC=C4)C(=O)C5CCC(CC5)(F)F 63 514.334 37 0 1 Maraviroc_analogs
29981727 7 2 9 529.323 529.677 CC(C)C1=NN=C(N1C2CC3CCC(C2)N3CCC(C4=CC=CC=C4)NC(=O)C5CCC(CC5)(F)F)CO CC(C)C1=NN=C(N1C2C[C@H]3CC[C@@H](C2)N3CC[C@@H](C4=CC=CC=C4)NC(=O)C5CCC(CC5)(F)F)CO 83.3 529.323 38 3 0 Maraviroc_analogs
42623163 4 1 8 437.315 437.632 CC1=NN=C(N1C2CCN(CC2)C(C)CC(C3=CC=CC=C3)NC(=O)C4CCC4)C(C)C CC1=NN=C(N1C2CCN(CC2)C(C)C[C@@H](C3=CC=CC=C3)NC(=O)C4CCC4)C(C)C 63 437.315 32 1 0 Maraviroc_analogs
42623326 6 1 8 501.328 501.667 CC1=NN(C(=N1)C(C)C)C2CCN(CC2)C(C)CC(C3=CC=CC=C3)NC(=O)C4CCC(CC4)(F)F CC1=NN(C(=N1)C(C)C)C2CCN(CC2)[C@H](C)C[C@@H](C3=CC=CC=C3)NC(=O)C4CCC(CC4)(F)F 63 501.328 36 2 0 Maraviroc_analogs
44157053 6 1 8 501.328 501.667 CC1=NN(C(=N1)C(C)C)C2CCN(CC2)C(C)CC(C3=CC=CC=C3)NC(=O)C4CCC(CC4)(F)F CC1=NN(C(=N1)C(C)C)C2CCN(CC2)C(C)CC(C3=CC=CC=C3)NC(=O)C4CCC(CC4)(F)F 63 501.328 36 0 0 Maraviroc_analogs
44157052 6 1 8 501.328 501.667 CC1=NN(C(=N1)C(C)C)C2CCN(CC2)C(C)CC(C3=CC=CC=C3)NC(=O)C4CCC(CC4)(F)F CC1=NN(C(=N1)C(C)C)C2CCN(CC2)C(C)C[C@@H](C3=CC=CC=C3)NC(=O)C4CCC(CC4)(F)F 63 501.328 36 1 0 Maraviroc_analogs
44388555 6 1 8 513.328 513.678 CC1=NN=C(N1C2CC3CCC(C2)N3CCC(C4=CC=CC=C4)NC(=O)C5CCC(CC5)(F)F)C(C)C CC1=NN=C(N1C2C[C@@H]3CC[C@@H](C2)N3CC[C@@H](C4=CC=CC=C4)NC(=O)C5CCC(CC5)(F)F)C(C)C 63 513.328 37 3 0 Maraviroc_analogs
44415756 4 1 9 471.3 471.649 CC1=NN=C(N1C2CCN(CC2)CCC(C3=CC=CC=C3)NC(=O)C4CCC4)CC5=CC=CC=C5 CC1=NN=C(N1C2CCN(CC2)CC[C@@H](C3=CC=CC=C3)NC(=O)C4CCC4)CC5=CC=CC=C5 63 471.3 35 1 0 Maraviroc_analogs
44415801 4 1 7 421.284 421.589 CC1=NN=C(N1C2CC3CCC(C2)N3CCC(C4=CC=CC=C4)NC(=O)C5CCC5)C CC1=NN=C(N1C2CC3CCC(C2)N3CC[C@@H](C4=CC=CC=C4)NC(=O)C5CCC5)C 63 421.284 31 1 0 Maraviroc_analogs
44564884 7 1 8 465.272 465.565 CC1=NN=C(N1C2CCN(CC2)C(C)CC(C3=CC=CC=C3)NC(=O)CC(F)(F)F)C(C)C CC1=NN=C(N1C2CCN(CC2)C(C)C[C@@H](C3=CC=CC=C3)NC(=O)CC(F)(F)F)C(C)C 63 465.272 33 1 0 Maraviroc_analogs
44564887 4 1 8 425.315 425.621 CC1=NN=C(N1C2CCN(CC2)C(C)CC(C3=CC=CC=C3)NC(=O)C(C)C)C(C)C CC1=NN=C(N1C2CCN(CC2)C(C)C[C@@H](C3=CC=CC=C3)NC(=O)C(C)C)C(C)C 63 425.315 31 1 0 Maraviroc_analogs
44564886 4 1 9 437.315 437.632 CC1=NN=C(N1C2CCN(CC2)C(C)CC(C3=CC=CC=C3)NC(=O)CC4CC4)C(C)C CC1=NN=C(N1C2CCN(CC2)C(C)C[C@@H](C3=CC=CC=C3)NC(=O)CC4CC4)C(C)C 63 437.315 32 1 0 Maraviroc_analogs
44564930 4 1 8 465.347 465.686 CC1=NN=C(N1C2CCN(CC2)C(C)CC(C3=CC=CC=C3)NC(=O)C4CCCCC4)C(C)C CC1=NN=C(N1C2CCN(CC2)C(C)C[C@@H](C3=CC=CC=C3)NC(=O)C4CCCCC4)C(C)C 63 465.347 34 1 0 Maraviroc_analogs
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44565038 6 1 8 473.297 473.613 CC1=NN=C(N1C2CCN(CC2)C(C)CC(C3=CC=CC=C3)NC(=O)C4CC(C4)(F)F)C(C)C CC1=NN=C(N1C2CCN(CC2)C(C)C[C@@H](C3=CC=CC=C3)NC(=O)C4CC(C4)(F)F)C(C)C 63 473.297 34 1 0 Maraviroc_analogs
44565081 6 1 8 501.328 501.667 CC1=NN=C(N1C2CCN(CC2)C(C)CC(C3=CC=CC=C3)NC(=O)C4CCC(CC4)(F)F)C(C)C CC1=NN=C(N1C2CCN(CC2)[C@@H](C)C[C@@H](C3=CC=CC=C3)NC(=O)C4CCC(CC4)(F)F)C(C)C 63 501.328 36 2 0 Maraviroc_analogs
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44565137 6 1 8 513.328 513.678 CC1=NN(C(=N1)C(C)C)C2CC3CCC(C2)N3CCC(C4=CC=CC=C4)NC(=O)C5CCC(CC5)(F)F CC1=NN(C(=N1)C(C)C)C2CC3CCC(C2)N3CC[C@@H](C4=CC=CC=C4)NC(=O)C5CCC(CC5)(F)F 63 513.328 37 1 0 Maraviroc_analogs
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15324300 3 1 2 185.105 185.223 CC(C)C(=O)N1CCCC1C(=O)O CC(C)C(=O)N1CCC[C@H]1C(=O)O 57.6 185.105 13 1 0 Captopril_analogs
14181491 5 2 5 263.065 263.37 CSCC(CS)C(=O)N1CCCC1C(=O)O CSCC(CS)C(=O)N1CCCC1C(=O)O 83.9 263.065 16 0 0 Captopril_analogs
13208324 4 2 2 189.046 189.229 C1CC(N(C1)C(=O)CS)C(=O)O C1CC(N(C1)C(=O)CS)C(=O)O 58.6 189.046 12 0 0 Captopril_analogs
13208313 4 1 3 203.062 203.256 CSCC(=O)N1CCCC1C(=O)O CSCC(=O)N1CCC[C@H]1C(=O)O 82.9 203.062 13 1 0 Captopril_analogs
13208312 4 1 3 203.062 203.256 CSCC(=O)N1CCCC1C(=O)O CSCC(=O)N1CCCC1C(=O)O 82.9 203.062 13 0 0 Captopril_analogs
13208311 4 1 4 217.077 217.283 CSCCC(=O)N1CCCC1C(=O)O CSCCC(=O)N1CCC[C@H]1C(=O)O 82.9 217.077 14 1 0 Captopril_analogs
13208310 4 1 4 217.077 217.283 CSCCC(=O)N1CCCC1C(=O)O CSCCC(=O)N1CCCC1C(=O)O 82.9 217.077 14 0 0 Captopril_analogs
13145536 5 3 4 249.049 249.343 C1CC(N(C1)C(=O)C(CS)CS)C(=O)O C1CC(N(C1)C(=O)C(CS)CS)C(=O)O 59.6 249.049 15 0 0 Captopril_analogs
12877547 4 2 3 217.077 217.283 CC(CS)C(=O)N1CCCC1C(=O)O CC(CS)C(=O)N1CCC[C@H]1C(=O)O 58.6 217.077 14 1 0 Captopril_analogs
12813363 4 2 2 203.062 203.256 CC(C(=O)N1CCCC1C(=O)O)S CC(C(=O)N1CCC[C@H]1C(=O)O)S 58.6 203.062 13 1 0 Captopril_analogs
12790206 5 3 3 235.034 235.316 C1CN(C(C1S)C(=O)O)C(=O)CCS C1CN(C(C1S)C(=O)O)C(=O)CCS 59.6 235.034 14 0 0 Captopril_analogs
12773666 5 2 3 231.057 231.266 CC(CS)C(=O)N1CC(=O)CC1C(=O)O CC(CS)C(=O)N1CC(=O)CC1C(=O)O 75.7 231.057 15 0 0 Captopril_analogs
12763949 5 1 5 259.088 259.32 CC(CSC(=O)C)C(=O)N1CCCC1C(=O)O CC(CSC(=O)C)C(=O)N1CCC[C@H]1C(=O)O 100 259.088 17 1 0 Captopril_analogs
12763948 5 1 5 259.088 259.32 CC(CSC(=O)C)C(=O)N1CCCC1C(=O)O C[C@H](CSC(=O)C)C(=O)N1CCCC1C(=O)O 100 259.088 17 1 0 Captopril_analogs
11859209 4 1 2 216.069 216.275 CC(CS)C(=O)N1CCCC1C(=O)[O-] C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)[O-] 61.4 216.069 14 2 0 Captopril_analogs
11171702 4 2 2 203.062 203.256 CC(C(=O)N1CCCC1C(=O)O)S C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)S 58.6 203.062 13 2 0 Captopril_analogs
10313454 4 2 2 189.046 189.229 C1CC(N(C1)C(=O)CS)C(=O)O C1C[C@H](N(C1)C(=O)CS)C(=O)O 58.6 189.046 12 1 0 Captopril_analogs
6921658 4 1 2 216.069 216.275 CC(CS)C(=O)N1CCCC1C(=O)[O-] C[C@H](CS)C(=O)N1CCC[C@@H]1C(=O)[O-] 61.4 216.069 14 2 0 Captopril_analogs
6713912 4 2 3 231.093 231.31 CC(C)(CS)C(=O)N1CCCC1C(=O)O CC(C)(CS)C(=O)N1CCC[C@@H]1C(=O)O 58.6 231.093 15 1 0 Captopril_analogs
6604423 4 2 3 231.093 231.31 CC(C)(CS)C(=O)N1CCCC1C(=O)O CC(C)(CS)C(=O)N1CCC[C@H]1C(=O)O 58.6 231.093 15 1 0 Captopril_analogs
5275960 6 1 4 246.067 246.281 CC(CSN=O)C(=O)N1CCCC1C(=O)O C[C@@H](CSN=O)C(=O)N1CCC[C@H]1C(=O)O 112 246.067 16 2 0 Captopril_analogs
4713265 4 2 2 203.062 203.256 CC(C(=O)N1CCCC1C(=O)O)S CC(C(=O)N1CCCC1C(=O)O)S 58.6 203.062 13 0 0 Captopril_analogs
3085301 5 1 5 259.088 259.32 CC(CSC(=O)C)C(=O)N1CCCC1C(=O)O CC(CSC(=O)C)C(=O)N1CCCC1C(=O)O 100 259.088 17 0 0 Captopril_analogs
689018 5 1 5 259.088 259.32 CC(CSC(=O)C)C(=O)N1CCCC1C(=O)O C[C@H](CSC(=O)C)C(=O)N1CCC[C@@H]1C(=O)O 100 259.088 17 2 0 Captopril_analogs
689017 5 1 5 259.088 259.32 CC(CSC(=O)C)C(=O)N1CCCC1C(=O)O C[C@@H](CSC(=O)C)C(=O)N1CCC[C@@H]1C(=O)O 100 259.088 17 2 0 Captopril_analogs
689016 5 1 5 259.088 259.32 CC(CSC(=O)C)C(=O)N1CCCC1C(=O)O C[C@H](CSC(=O)C)C(=O)N1CCC[C@H]1C(=O)O 100 259.088 17 2 0 Captopril_analogs
689015 5 1 5 259.088 259.32 CC(CSC(=O)C)C(=O)N1CCCC1C(=O)O C[C@@H](CSC(=O)C)C(=O)N1CCC[C@H]1C(=O)O 100 259.088 17 2 0 Captopril_analogs
688267 4 2 3 217.077 217.283 CC(CS)C(=O)N1CCCC1C(=O)O C[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)O 58.6 217.077 14 2 0 Captopril_analogs
449728 5 2 3 234.07 234.276 CC(CS)C(=O)N1CC(CC1C(=O)O)F C[C@H](CS)C(=O)N1C[C@H](C[C@H]1C(=O)O)[18F] 58.6 234.07 15 3 1 Captopril_analogs
448982 4 2 3 217.077 217.283 CC(CS)C(=O)N1CCCC1C(=O)O C[C@H](CS)C(=O)N1CCCC1C(=O)O 58.6 217.077 14 1 0 Captopril_analogs
447055 4 2 3 217.077 217.283 CC(CS)C(=O)N1CCCC1C(=O)O C[C@H](CS)C(=O)N1CCC[C@@H]1C(=O)O 58.6 217.077 14 2 0 Captopril_analogs
446549 4 2 3 217.077 217.283 CC(CS)C(=O)N1CCCC1C(=O)O C[C@@H](CS)C(=O)N1CCC[C@@H]1C(=O)O 58.6 217.077 14 2 0 Captopril_analogs
435400 5 1 4 249.049 249.343 CC(C)SSC(=O)N1CCCC1C(=O)O CC(C)SSC(=O)N1CCCC1C(=O)O 108 249.049 15 0 0 Captopril_analogs
327260 4 2 3 203.062 203.256 C1CC(N(C1)C(=O)CCS)C(=O)O C1CC(N(C1)C(=O)CCS)C(=O)O 58.6 203.062 13 0 0 Captopril_analogs
132883 4 1 4 231.093 231.31 CC(CSC)C(=O)N1CCCC1C(=O)O C[C@H](CSC)C(=O)N1CCC[C@H]1C(=O)O 82.9 231.093 15 2 0 Captopril_analogs
129596 6 1 4 246.067 246.281 CC(CSN=O)C(=O)N1CCCC1C(=O)O C[C@H](CSN=O)C(=O)N1CCC[C@H]1C(=O)O 112 246.067 16 2 0 Captopril_analogs
99978 4 2 3 203.062 203.256 C1CC(N(C1)C(=O)CCS)C(=O)O C1C[C@H](N(C1)C(=O)CCS)C(=O)O 58.6 203.062 13 1 0 Captopril_analogs
44093 4 2 3 217.077 217.283 CC(CS)C(=O)N1CCCC1C(=O)O C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O 58.6 217.077 14 2 0 Captopril_analogs
2550 4 2 3 217.077 217.283 CC(CS)C(=O)N1CCCC1C(=O)O CC(CS)C(=O)N1CCCC1C(=O)O 58.6 217.077 14 0 0 Captopril_analogs
2546 6 1 4 246.067 246.281 CC(CSN=O)C(=O)N1CCCC1C(=O)O CC(CSN=O)C(=O)N1CCCC1C(=O)O 112 246.067 16 0 0 Captopril_analogs
133587658 12 7 15 734.285 734.774 CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O)O)C3=CC=C(C=C3)F)C4=CC=CC=C4)C(=O)NC5=CC=CC=C5 CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O)O)C3=CC=C(C=C3)F)C4=CC=CC=C4)C(=O)NC5=CC=CC=C5 208 734.285 53 2 0 Atorvastatin_analogs
132939609 9 6 18 716.335 716.827 CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)NCCC(CC(CC(=O)[O-])O)O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4 CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)NCC[C@H](C[C@H](CC(=O)[O-])O)O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4 184 716.335 52 4 0 Atorvastatin_analogs
131632040 7 3 11 615.198 615.711 CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)C(=O)NC4=CC=CC=C4.[Ca+2] CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)C(=O)NC4=CC=CC=C4.[Ca+2] 115 615.198 43 2 0 Atorvastatin_analogs
125294587 6 2 16 656.363 656.839 CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)OC(C)(C)C)OC(C)C)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4 CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)OC(C)(C)C)OC(C)C)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4 89.8 656.363 48 2 0 Atorvastatin_analogs
124639875 11 7 19 747.317 747.817 CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)N(C4=CC=CC=C4)C(C(CC(CC(=O)O)O)O)C(=O)N CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)N(C4=CC=CC=C4)[C@@H]([C@H](C[C@@H](CC(=O)O)O)O)C(=O)N 224 747.317 54 5 0 Atorvastatin_analogs
124639874 11 7 19 747.317 747.817 CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)N(C4=CC=CC=C4)C(C(CC(CC(=O)O)O)O)C(=O)N CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)N(C4=CC=CC=C4)[C@@H]([C@@H](C[C@@H](CC(=O)O)O)O)C(=O)N 224 747.317 54 5 0 Atorvastatin_analogs
124226536 12 7 15 734.285 734.774 CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O)O)C3=CC=C(C=C3)F)C4=CC=CC=C4)C(=O)NC5=CC=CC=C5 CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)O[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)C(=O)O)O)O)O)O)O)C3=CC=C(C=C3)F)C4=CC=CC=C4)C(=O)NC5=CC=CC=C5 208 734.285 53 7 0 Atorvastatin_analogs
124226535 12 7 15 734.285 734.774 CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O)O)C3=CC=C(C=C3)F)C4=CC=CC=C4)C(=O)NC5=CC=CC=C5 CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)O[C@@H]2[C@H]([C@H]([C@H]([C@H](O2)C(=O)O)O)O)O)O)O)C3=CC=C(C=C3)F)C4=CC=CC=C4)C(=O)NC5=CC=CC=C5 208 734.285 53 7 0 Atorvastatin_analogs
124225609 11 7 19 747.317 747.817 CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)N(C4=CC=CC=C4)C(C(CC(CC(=O)O)O)O)C(=O)N CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)N(C4=CC=CC=C4)[C@@H]([C@@H](C[C@H](CC(=O)O)O)O)C(=O)N 224 747.317 54 5 0 Atorvastatin_analogs
124225608 11 7 19 747.317 747.817 CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)N(C4=CC=CC=C4)C(C(CC(CC(=O)O)O)O)C(=O)N CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)N(C4=CC=CC=C4)[C@@H]([C@H](C[C@H](CC(=O)O)O)O)C(=O)N 224 747.317 54 5 0 Atorvastatin_analogs
121238106 11 6 18 746.309 746.809 CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)N(C4=CC=CC=C4)C(C(CC(CC(=O)O)O)O)C(=O)N CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)N(C4=CC=CC=C4)C(C(CC(CC(=O)O)O)O)C(=O)N 227 746.309 54 2 0 Atorvastatin_analogs
99649439 6 1 12 654.347 654.823 CC(C)C1=C(C(=C(N1CCC2CC(OC(O2)(C)C)CC(=O)OC(C)(C)C)C3=CC=C(C=C3)F)C4=CC=CC=C4)C(=O)NC5=CC=CC=C5 CC(C)C1=C(C(=C(N1CC[C@H]2C[C@@H](OC(O2)(C)C)CC(=O)OC(C)(C)C)C3=CC=C(C=C3)F)C4=CC=CC=C4)C(=O)NC5=CC=CC=C5 78.8 654.347 48 2 0 Atorvastatin_analogs
99647658 6 1 12 654.347 654.823 CC(C)C1=C(C(=C(N1CCC2CC(OC(O2)(C)C)CC(=O)OC(C)(C)C)C3=CC=C(C=C3)F)C(=O)NC4=CC=CC=C4)C5=CC=CC=C5 CC(C)C1=C(C(=C(N1CC[C@@H]2C[C@@H](OC(O2)(C)C)CC(=O)OC(C)(C)C)C3=CC=C(C=C3)F)C(=O)NC4=CC=CC=C4)C5=CC=CC=C5 78.8 654.347 48 2 0 Atorvastatin_analogs
98463265 5 1 12 636.356 636.833 CC(C)C1=C(C(=C(N1CCC2CC(OC(O2)(C)C)CC(=O)OC(C)(C)C)C3=CC=CC=C3)C4=CC=CC=C4)C(=O)NC5=CC=CC=C5 CC(C)C1=C(C(=C(N1CC[C@H]2C[C@H](OC(O2)(C)C)CC(=O)OC(C)(C)C)C3=CC=CC=C3)C4=CC=CC=C4)C(=O)NC5=CC=CC=C5 78.8 636.356 47 2 0 Atorvastatin_analogs
98140141 6 3 14 614.316 614.758 CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)OC(C)(C)C)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4 CC(C)C1=C(C(=C(N1CC[C@@H](C[C@H](CC(=O)OC(C)(C)C)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4 101 614.316 45 2 0 Atorvastatin_analogs
98047433 5 2 12 636.356 636.833 CC(C)C1=C(C(=C(N1CCC(C)(C)C(C)(C)C2CC(OCO2)CC(=O)O)C3=CC=CC=C3)C4=CC=CC=C4)C(=O)NC5=CC=CC=C5 CC(C)C1=C(C(=C(N1CCC(C)(C)C(C)(C)[C@H]2C[C@H](OCO2)CC(=O)O)C3=CC=CC=C3)C4=CC=CC=C4)C(=O)NC5=CC=CC=C5 89.8 636.356 47 2 0 Atorvastatin_analogs
98047430 5 2 12 636.356 636.833 CC(C)C1=C(C(=C(N1CCC(C)(C)C(C)(C)C2CC(OCO2)CC(=O)O)C3=CC=CC=C3)C4=CC=CC=C4)C(=O)NC5=CC=CC=C5 CC(C)C1=C(C(=C(N1CCC(C)(C)C(C)(C)[C@H]2C[C@@H](OCO2)CC(=O)O)C3=CC=CC=C3)C4=CC=CC=C4)C(=O)NC5=CC=CC=C5 89.8 636.356 47 2 0 Atorvastatin_analogs
97960661 6 3 14 614.316 614.758 CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)OC(C)(C)C)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4 CC(C)C1=C(C(=C(N1CC[C@@H](C[C@@H](CC(=O)OC(C)(C)C)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4 101 614.316 45 2 0 Atorvastatin_analogs
96367503 6 3 12 556.237 556.634 CC(C)C1=C(C(=C(N1CCC(CC(=O)CC(=O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4 CC(C)C1=C(C(=C(N1CC[C@@H](CC(=O)CC(=O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4 109 556.237 41 1 0 Atorvastatin_analogs
92131682 5 2 12 636.356 636.833 CC(C)C1=C(C(=C(N1CCC(C)(C)C(C)(C)C2CC(OCO2)CC(=O)O)C3=CC=CC=C3)C4=CC=CC=C4)C(=O)NC5=CC=CC=C5 CC(C)C1=C(C(=C(N1CCC(C)(C)C(C)(C)[C@H]2CC(OCO2)CC(=O)O)C3=CC=CC=C3)C4=CC=CC=C4)C(=O)NC5=CC=CC=C5 89.8 636.356 47 1 0 Atorvastatin_analogs
77889934 6 3 15 598.284 598.715 CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)OCC=C)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4 CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)OCC=C)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4 101 598.284 44 0 0 Atorvastatin_analogs
77737753 7 4 12 576.244 576.641 CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)C(=O)NC4=CC=CC=C4 CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)C(=O)NC4=CC=CC=C4 112 576.244 42 0 0 Atorvastatin_analogs
75212890 5 1 12 636.356 636.833 CC(C)C1=C(C(=C(N1CCC2CC(OC(O2)(C)C)CC(=O)OC(C)(C)C)C3=CC=CC=C3)C4=CC=CC=C4)C(=O)NC5=CC=CC=C5 CC(C)C1=C(C(=C(N1CCC2CC(OC(O2)(C)C)CC(=O)OC(C)(C)C)C3=CC=CC=C3)C4=CC=CC=C4)C(=O)NC5=CC=CC=C5 78.8 636.356 47 0 0 Atorvastatin_analogs
75212881 12 7 15 734.285 734.774 CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O)O)C3=CC=C(C=C3)F)C4=CC=CC=C4)C(=O)NC5=CC=CC=C5 CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O)O)C3=CC=C(C=C3)F)C4=CC=CC=C4)C(=O)NC5=CC=CC=C5 208 734.285 53 0 0 Atorvastatin_analogs
71777524 7 4 11 573.24 573.641 CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=C(C=C4)O CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=C(C=C4)O 135 573.24 42 2 0 Atorvastatin_analogs
71751364 6 3 12 556.237 556.634 CC(C)C1=C(C(=C(N1CCC(=O)CC(CC(=O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4 CC(C)C1=C(C(=C(N1CCC(=O)C[C@H](CC(=O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4 109 556.237 41 1 0 Atorvastatin_analogs
71750199 6 3 13 572.269 572.677 CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)O)OC)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4 CC(C)C1=C(C(=C(N1CC[C@H](C[C@@H](CC(=O)O)OC)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4 101 572.269 42 2 0 Atorvastatin_analogs
71602142 6 3 14 600.3 600.731 CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)OC(C)C)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4 CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)OC(C)C)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4 101 600.3 44 2 0 Atorvastatin_analogs
71316809 6 4 12 558.253 558.65 CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)O)O)O)C2=CC=CC=C2F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4 CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)O)O)O)C2=CC=CC=C2F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4 112 558.253 41 2 0 Atorvastatin_analogs
71316808 6 3 12 580.235 580.632 CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)[O-])O)O)C2=CC=CC=C2F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4.[Na+] CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)[O-])O)O)C2=CC=CC=C2F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4.[Na+] 115 580.235 42 2 0 Atorvastatin_analogs
71315295 5 3 11 540.242 540.635 CC(C)C1=C(C(=C(N1CCC(CC=CC(=O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4 CC(C)C1=C(C(=C(N1CC[C@H](C/C=C/C(=O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4 91.6 540.242 40 1 0 Atorvastatin_analogs
71313517 12 7 15 734.285 734.774 CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O)O)C3=CC=C(C=C3)F)C4=CC=CC=C4)C(=O)NC5=CC=CC=C5 CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)C(=O)O)O)O)O)O)O)C3=CC=C(C=C3)F)C4=CC=CC=C4)C(=O)NC5=CC=CC=C5 208 734.285 53 7 0 Atorvastatin_analogs
70651915 6 3 15 598.284 598.715 CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)OCC=C)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4 CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)OCC=C)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4 101 598.284 44 2 0 Atorvastatin_analogs
69891199 7 1 12 672.337 672.814 CC(C)C1=C(C(=C(N1CCC2CC(OC(O2)(C)C)CC(=O)OC(C)(C)C)C3=CC=C(C=C3)F)C4=CC=C(C=C4)F)C(=O)NC5=CC=CC=C5 CC(C)C1=C(C(=C(N1CC[C@@H]2C[C@@H](OC(O2)(C)C)CC(=O)OC(C)(C)C)C3=CC=C(C=C3)F)C4=CC=C(C=C4)F)C(=O)NC5=CC=CC=C5 78.8 672.337 49 2 0 Atorvastatin_analogs
69503679 5 1 11 654.329 654.898 CC(C)C1=C(C(=C(N1CCC2CC(CC(=O)O2)O[Si](C)(C)C(C)(C)C)C3=CC=C(C=C3)F)C4=CC=CC=C4)C(=O)NC5=CC=CC=C5 CC(C)C1=C(C(=C(N1CC[C@@H]2C[C@H](CC(=O)O2)O[Si](C)(C)C(C)(C)C)C3=CC=C(C=C3)F)C4=CC=CC=C4)C(=O)NC5=CC=CC=C5 69.6 654.329 47 2 0 Atorvastatin_analogs
58489077 6 1 12 654.347 654.823 CC(C)C1=C(C(=C(N1CCC2CC(OC(O2)(C)C)CC(=O)OC(C)(C)C)C3=CC=C(C=C3)F)C4=CC=CC=C4)C(=O)NC5=CC=CC=C5 CC(C)C1=C(C(=C(N1CCC2C[C@@H](OC(O2)(C)C)CC(=O)OC(C)(C)C)C3=CC=C(C=C3)F)C4=CC=CC=C4)C(=O)NC5=CC=CC=C5 78.8 654.347 48 1 0 Atorvastatin_analogs
57937771 6 1 11 612.3 612.742 CC(C)C1=C(C(=C(N1CCC2CC(OC(O2)(C)C)CC(=O)OC)C3=CC=C(C=C3)F)C4=CC=CC=C4)C(=O)NC5=CC=CC=C5 CC(C)C1=C(C(=C(N1CC[C@@H]2C[C@@H](OC(O2)(C)C)CC(=O)OC)C3=CC=C(C=C3)F)C4=CC=CC=C4)C(=O)NC5=CC=CC=C5 78.8 612.3 45 2 0 Atorvastatin_analogs
57892870 6 3 14 586.284 586.704 CCOC(=O)CC(CC(CCN1C(=C(C(=C1C(C)C)C(=O)NC2=CC=CC=C2)C3=CC=CC=C3)C4=CC=C(C=C4)F)O)O CCOC(=O)C[C@@H](C[C@@H](CCN1C(=C(C(=C1C(C)C)C(=O)NC2=CC=CC=C2)C3=CC=CC=C3)C4=CC=C(C=C4)F)O)O 101 586.284 43 2 0 Atorvastatin_analogs
57831782 9 7 19 717.343 717.835 CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)NCCC(CC(CC(=O)O)O)O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4 CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)NCC[C@H](C[C@H](CC(=O)O)O)O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4 181 717.343 52 4 0 Atorvastatin_analogs
57831780 5 3 11 539.255 539.652 CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)[O-])O)O)C2=CC=CC=C2)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4 CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)[O-])O)O)C2=CC=CC=C2)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4 115 539.255 40 2 0 Atorvastatin_analogs
57831777 6 3 12 556.237 556.634 CC(C)C1=C(C(=C(N1CCC(CC(=O)CC(=O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4 CC(C)C1=C(C(=C(N1CC[C@H](CC(=O)CC(=O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4 109 556.237 41 1 0 Atorvastatin_analogs
57831775 6 2 12 571.261 571.669 CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)[O-])OC)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4 CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)[O-])OC)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4 104 571.261 42 2 0 Atorvastatin_analogs
53491800 6 3 13 572.269 572.677 CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)O)OC)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4 CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)O)OC)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4 101 572.269 42 2 0 Atorvastatin_analogs
49849495 5 2 8 540.242 540.635 CC(C)C1=C(C(=C(N1CCC2CC(CC(=O)O2)O)C3=CC=C(C=C3)F)C4=CC=CC=C4)C(=O)NC5=CC=CC=C5 CC(C)C1=C(C(=C(N1CC[C@H]2C[C@H](CC(=O)O2)O)C3=CC=C(C=C3)F)C4=CC=CC=C4)C(=O)NC5=CC=CC=C5 80.6 540.242 40 2 0 Atorvastatin_analogs
46780575 5 1 12 636.356 636.833 CC(C)C1=C(C(=C(N1CCC2CC(OC(O2)(C)C)CC(=O)OC(C)(C)C)C3=CC=CC=C3)C4=CC=CC=C4)C(=O)NC5=CC=CC=C5 CC(C)C1=C(C(=C(N1CC[C@@H]2C[C@@H](OC(O2)(C)C)CC(=O)OC(C)(C)C)C3=CC=CC=C3)C4=CC=CC=C4)C(=O)NC5=CC=CC=C5 78.8 636.356 47 2 0 Atorvastatin_analogs
46780497 6 3 14 614.316 614.758 CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)OC(C)(C)C)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4 CC(C)C1=C(C(=C(N1CC[C@H](C[C@@H](CC(=O)OC(C)(C)C)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4 101 614.316 45 2 0 Atorvastatin_analogs
46780496 6 1 12 654.347 654.823 CC(C)C1=C(C(=C(N1CCC2CC(OC(O2)(C)C)CC(=O)OC(C)(C)C)C3=CC=C(C=C3)F)C4=CC=CC=C4)C(=O)NC5=CC=CC=C5 CC(C)C1=C(C(=C(N1CC[C@@H]2C[C@H](OC(O2)(C)C)CC(=O)OC(C)(C)C)C3=CC=C(C=C3)F)C4=CC=CC=C4)C(=O)NC5=CC=CC=C5 78.8 654.347 48 2 0 Atorvastatin_analogs
46780495 6 4 12 558.253 558.65 CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4 CC(C)C1=C(C(=C(N1CC[C@@H](C[C@H](CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4 112 558.253 41 2 0 Atorvastatin_analogs
46780492 12 7 15 734.285 734.774 CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O)O)C3=CC=C(C=C3)F)C4=CC=CC=C4)C(=O)NC5=CC=CC=C5 CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)O[C@@H]2C(C([C@H](C(O2)C(=O)O)O)O)O)O)O)C3=CC=C(C=C3)F)C4=CC=CC=C4)C(=O)NC5=CC=CC=C5 208 734.285 53 4 0 Atorvastatin_analogs
45356841 6 1 14 654.347 654.823 CCCCOC(=O)CC1CC(OC(O1)(C)C)CCN2C(=C(C(=C2C(C)C)C(=O)NC3=CC=CC=C3)C4=CC=CC=C4)C5=CC=C(C=C5)F CCCCOC(=O)CC1CC(OC(O1)(C)C)CCN2C(=C(C(=C2C(C)C)C(=O)NC3=CC=CC=C3)C4=CC=CC=C4)C5=CC=C(C=C5)F 78.8 654.347 48 0 0 Atorvastatin_analogs
45040228 6 1 12 659.378 659.854 CC(C)C1=C(C(=C(N1CCC2CC(OC(O2)(C)C)CC(=O)OC(C)(C)C)C3=CC=C(C=C3)F)C4=CC=CC=C4)C(=O)NC5=CC=CC=C5 [2H]C1=C(C(=C(C(=C1[2H])[2H])C2=C(N(C(=C2C(=O)NC3=CC=CC=C3)C(C)C)CC[C@@H]4C[C@@H](OC(O4)(C)C)CC(=O)OC(C)(C)C)C5=CC=C(C=C5)F)[2H])[2H] 78.8 659.378 48 2 5 Atorvastatin_analogs
22959852 6 1 12 654.347 654.823 CC(C)C1=C(C(=C(N1CCC2CC(OC(O2)(C)C)CC(=O)OC(C)(C)C)C3=CC=CC=C3F)C4=CC=CC=C4)C(=O)NC5=CC=CC=C5 CC(C)C1=C(C(=C(N1CC[C@@H]2C[C@@H](OC(O2)(C)C)CC(=O)OC(C)(C)C)C3=CC=CC=C3F)C4=CC=CC=C4)C(=O)NC5=CC=CC=C5 78.8 654.347 48 2 0 Atorvastatin_analogs
22894771 6 3 14 614.316 614.758 CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)OC(C)(C)C)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4 CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)OC(C)(C)C)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4 101 614.316 45 0 0 Atorvastatin_analogs
17589822 6 3 11 557.245 557.642 CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4 CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4 115 557.245 41 2 0 Atorvastatin_analogs
13923665 5 2 8 540.242 540.635 CC(C)C1=C(C(=C(N1CCC2CC(CC(=O)O2)O)C3=CC=C(C=C3)F)C4=CC=CC=C4)C(=O)NC5=CC=CC=C5 CC(C)C1=C(C(=C(N1CC[C@H]2C[C@@H](CC(=O)O2)O)C3=CC=C(C=C3)F)C4=CC=CC=C4)C(=O)NC5=CC=CC=C5 80.6 540.242 40 2 0 Atorvastatin_analogs
13923664 5 2 8 540.242 540.635 CC(C)C1=C(C(=C(N1CCC2CC(CC(=O)O2)O)C3=CC=C(C=C3)F)C4=CC=CC=C4)C(=O)NC5=CC=CC=C5 CC(C)C1=C(C(=C(N1CCC2CC(CC(=O)O2)O)C3=CC=C(C=C3)F)C4=CC=CC=C4)C(=O)NC5=CC=CC=C5 80.6 540.242 40 0 0 Atorvastatin_analogs
11853135 6 2 14 612.3 612.742 CC(C)C1=C(C(=C(N1CCC(CC(=O)CC(=O)OC(C)(C)C)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4 CC(C)C1=C(C(=C(N1CC[C@H](CC(=O)CC(=O)OC(C)(C)C)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4 97.6 612.3 45 1 0 Atorvastatin_analogs
11556506 6 1 12 654.347 654.823 CC(C)C1=C(C(=C(N1CCC2CC(OC(O2)(C)C)CC(=O)OC(C)(C)C)C3=CC=C(C=C3)F)C4=CC=CC=C4)C(=O)NC5=CC=CC=C5 CC(C)C1=C(C(=C(N1CC[C@H]2C[C@H](OC(O2)(C)C)CC(=O)OC(C)(C)C)C3=CC=C(C=C3)F)C4=CC=CC=C4)C(=O)NC5=CC=CC=C5 78.8 654.347 48 2 0 Atorvastatin_analogs
11238911 6 3 14 614.316 614.758 CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)OC(C)(C)C)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4 CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)OC(C)(C)C)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4 101 614.316 45 2 0 Atorvastatin_analogs
11191954 5 4 12 540.262 540.66 CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)O)O)O)C2=CC=CC=C2)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4 CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)O)O)O)C2=CC=CC=C2)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4 112 540.262 40 2 0 Atorvastatin_analogs
11191953 5 2 8 540.242 540.635 CC(C)C1=C(C(=C(N1CCC2CC(CC(=O)O2)O)C3=CC=C(C=C3)F)C4=CC=CC=C4)C(=O)NC5=CC=CC=C5 CC(C)C1=C(C(=C(N1CC[C@@H]2C[C@@H](CC(=O)O2)O)C3=CC=C(C=C3)F)C4=CC=CC=C4)C(=O)NC5=CC=CC=C5 80.6 540.242 40 2 0 Atorvastatin_analogs
10974031 6 2 10 598.284 598.715 CC(C)C1=C(C(=C(N1CCC2CC(OC(O2)(C)C)CC(=O)O)C3=CC=C(C=C3)F)C4=CC=CC=C4)C(=O)NC5=CC=CC=C5 CC(C)C1=C(C(=C(N1CC[C@@H]2C[C@@H](OC(O2)(C)C)CC(=O)O)C3=CC=C(C=C3)F)C4=CC=CC=C4)C(=O)NC5=CC=CC=C5 89.8 598.284 44 2 0 Atorvastatin_analogs
10603355 6 4 12 560.256 560.643 CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4 CC(C)C1=C(C(=C(N1CC[C@H](C[14C@H](CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4 112 560.256 41 2 1 Atorvastatin_analogs
10507504 6 4 12 560.256 560.643 CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4 CC(C)C1=C([14C](=C(N1CC[C@H](C[C@H](CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4 112 560.256 41 2 1 Atorvastatin_analogs
10168503 6 1 12 654.347 654.823 CC(C)C1=C(C(=C(N1CCC2CC(OC(O2)(C)C)CC(=O)OC(C)(C)C)C3=CC=C(C=C3)F)C4=CC=CC=C4)C(=O)NC5=CC=CC=C5 CC(C)C1=C(C(=C(N1CC[C@@H]2C[C@@H](OC(O2)(C)C)CC(=O)OC(C)(C)C)C3=CC=C(C=C3)F)C4=CC=CC=C4)C(=O)NC5=CC=CC=C5 78.8 654.347 48 2 0 Atorvastatin_analogs
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16777915 4 3 5 309.111 309.325 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)C3=CC=NC=C3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)C3=CC=NC=C3 95.1 309.111 23 0 0 Golotimod_analogs
16777867 4 3 5 312.111 312.325 CC1=C(C=CO1)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)O CC1=C(C=CO1)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)O 95.3 312.111 23 0 0 Golotimod_analogs
16777470 4 4 5 341.118 341.342 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)NC3=CC=C(C=C3)F C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)NC3=CC=C(C=C3)F 94.2 341.118 25 0 0 Golotimod_analogs
16776558 4 4 5 341.118 341.342 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)NC3=CC=CC=C3F C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)NC3=CC=CC=C3F 94.2 341.118 25 0 0 Golotimod_analogs
16776462 4 3 5 340.122 340.354 CC1=C(C=C(C=C1)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)O)F CC1=C(C=C(C=C1)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)O)F 82.2 340.122 25 0 0 Golotimod_analogs
16776110 3 3 5 376.038 377.221 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)C3=CC(=CC(=C3)Cl)Cl C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)C3=CC(=CC(=C3)Cl)Cl 82.2 376.038 25 0 0 Golotimod_analogs
16775923 5 3 7 368.137 368.389 COC1=CC(=CC(=C1)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)O)OC COC1=CC(=CC(=C1)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)O)OC 101 368.137 27 0 0 Golotimod_analogs
16775202 4 3 6 276.111 276.292 COCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O COCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O 91.4 276.111 20 0 0 Golotimod_analogs
16774811 4 3 5 314.073 314.359 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)C3=CSC=C3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)C3=CSC=C3 110 314.073 22 0 0 Golotimod_analogs
16774364 4 3 5 309.111 309.325 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)C3=CN=CC=C3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)C3=CN=CC=C3 95.1 309.111 23 0 0 Golotimod_analogs
16772954 4 4 5 338.127 338.363 CC1=C(C=C(C=C1)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)O)O CC1=C(C=C(C=C1)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)O)O 102 338.127 25 0 0 Golotimod_analogs
16772484 4 4 5 324.111 324.336 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)C3=CC(=CC=C3)O C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)C3=CC(=CC=C3)O 102 324.111 24 0 0 Golotimod_analogs
16772449 4 3 5 312.111 312.325 CC1=C(OC=C1)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)O CC1=C(OC=C1)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)O 95.3 312.111 23 0 0 Golotimod_analogs
16772008 4 3 6 338.127 338.363 COC1=CC=CC(=C1)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)O COC1=CC=CC(=C1)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)O 91.4 338.127 25 0 0 Golotimod_analogs
16771664 6 3 5 314.088 314.264 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)CC(F)(F)F C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)CC(F)(F)F 82.2 314.088 22 0 0 Golotimod_analogs
16771094 3 3 5 342.077 342.779 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)C3=CC(=CC=C3)Cl C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)C3=CC(=CC=C3)Cl 82.2 342.077 24 0 0 Golotimod_analogs
16771024 5 3 5 313.106 313.313 CC1=C(C=NO1)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)O CC1=C(C=NO1)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)O 108 313.106 23 0 0 Golotimod_analogs
16771010 4 3 5 309.111 309.325 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)C3=CC=CC=N3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)C3=CC=CC=N3 95.1 309.111 23 0 0 Golotimod_analogs
16345246 4 3 5 348.034 348.801 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)C3=CC=C(S3)Cl C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)C3=CC=C(S3)Cl 110 348.034 23 0 0 Golotimod_analogs
16345237 3 3 7 370.108 370.833 C1=CC=C(C(=C1)CCC(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)O)Cl C1=CC=C(C(=C1)CCC(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)O)Cl 82.2 370.108 26 0 0 Golotimod_analogs
16332815 4 3 7 354.138 354.381 C1=CC=C(C(=C1)CCC(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)O)F C1=CC=C(C(=C1)CCC(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)O)F 82.2 354.138 26 0 0 Golotimod_analogs
16327505 5 3 5 327.122 327.34 CC1=C(C(=NO1)C)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)O CC1=C(C(=NO1)C)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)O 108 327.122 24 0 0 Golotimod_analogs
15630361 3 3 6 298.132 298.342 CC=CC=CC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O C/C=C/C=C/C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O 82.2 298.132 22 0 0 Golotimod_analogs
15177509 4 3 6 318.158 318.373 CC1=CC2=C(C=C1)NC=C2CC(C(=O)O)NC(=O)OC(C)(C)C CC1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)NC(=O)OC(C)(C)C 91.4 318.158 23 1 0 Golotimod_analogs
15177508 4 3 6 318.158 318.373 CC1=CC2=C(C=C1)NC=C2CC(C(=O)O)NC(=O)OC(C)(C)C CC1=CC2=C(C=C1)NC=C2CC(C(=O)O)NC(=O)OC(C)(C)C 91.4 318.158 23 0 0 Golotimod_analogs
15177506 5 3 6 322.133 322.336 CC(C)(C)OC(=O)NC(CC1=CNC2=C1C=C(C=C2)F)C(=O)O CC(C)(C)OC(=O)N[C@@H](CC1=CNC2=C1C=C(C=C2)F)C(=O)O 91.4 322.133 23 1 0 Golotimod_analogs
15177505 5 3 6 322.133 322.336 CC(C)(C)OC(=O)NC(CC1=CNC2=C1C=C(C=C2)F)C(=O)O CC(C)(C)OC(=O)NC(CC1=CNC2=C1C=C(C=C2)F)C(=O)O 91.4 322.133 23 0 0 Golotimod_analogs
15017941 4 4 6 317.138 317.345 CC(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)C C[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)C 111 317.138 23 2 0 Golotimod_analogs
14728698 4 3 6 382.053 383.242 CC(C)(C)OC(=O)NC(CC1=CNC2=C1C=C(C=C2)Br)C(=O)O CC(C)(C)OC(=O)NC(CC1=CNC2=C1C=C(C=C2)Br)C(=O)O 91.4 382.053 23 0 0 Golotimod_analogs
14035124 5 3 8 318.122 318.329 COC(=O)CCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O COC(=O)CCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O 109 318.122 23 0 0 Golotimod_analogs
13994764 4 5 4 277.106 277.28 CNC(=O)NC(CC1=CNC2=C1C=C(C=C2)O)C(=O)O CNC(=O)N[C@@H](CC1=CNC2=C1C=C(C=C2)O)C(=O)O 114 277.106 20 1 0 Golotimod_analogs
13384588 5 4 5 278.09 278.264 COC(=O)NC(CC1=CNC2=C1C=C(C=C2)O)C(=O)O COC(=O)NC(CC1=CNC2=C1C=C(C=C2)O)C(=O)O 112 278.09 20 0 0 Golotimod_analogs
12093859 4 3 5 262.095 262.265 COC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O COC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O 91.4 262.095 19 1 0 Golotimod_analogs
11404411 5 4 6 320.137 320.345 CC(C)(C)OC(=O)NC(CC1=CNC2=C1C=C(C=C2)O)C(=O)O CC(C)(C)OC(=O)N[C@@H](CC1=CNC2=C1C=C(C=C2)O)C(=O)O 112 320.137 23 1 0 Golotimod_analogs
11047125 4 3 6 377.994 379.618 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)OCC(Cl)(Cl)Cl C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)NC(=O)OCC(Cl)(Cl)Cl 91.4 377.994 23 1 0 Golotimod_analogs
10710003 3 3 5 309.113 309.33 C1=CC=C(C=C1)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)O C1=CC=C(C=C1)C(=O)[15NH]C(CC2=CNC3=CC=CC=C32)C(=O)O 82.2 309.113 23 0 1 Golotimod_analogs
10086705 3 3 5 310.129 310.349 C1=CC=C(C=C1)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)O [H][C@]([2H])(C1=CNC2=CC=CC=C21)[C@@]([2H])(C(=O)O)NC(=O)C3=CC=CC=C3 82.2 310.129 23 2 2 Golotimod_analogs
9996927 5 5 8 333.132 333.344 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)CCCC(=O)NO C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)NC(=O)CCCC(=O)NO 132 333.132 24 1 0 Golotimod_analogs
9437937 5 3 7 355.153 355.394 CC1=C(C(=NO1)C)CCC(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)O CC1=C(C(=NO1)C)CCC(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)O 108 355.153 26 1 0 Golotimod_analogs
9437932 5 3 5 327.122 327.34 CC1=C(C(=NO1)C)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)O CC1=C(C(=NO1)C)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)O 108 327.122 24 1 0 Golotimod_analogs
9292238 4 4 7 352.142 352.39 C1=CC=C(C(=C1)CCC(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)O)O C1=CC=C(C(=C1)CCC(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)O)O 102 352.142 26 1 0 Golotimod_analogs
9292175 4 3 6 351.158 351.406 CN(C)C1=CC=CC(=C1)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)O CN(C)C1=CC=CC(=C1)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)O 85.4 351.158 26 1 0 Golotimod_analogs
9291698 4 3 7 354.138 354.381 C1=CC=C(C(=C1)CCC(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)O)F C1=CC=C(C(=C1)CCC(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)O)F 82.2 354.138 26 1 0 Golotimod_analogs
7802287 4 3 7 377.174 377.444 CN(C)C1=CC=C(C=C1)C=CC(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)O CN(C)C1=CC=C(C=C1)/C=C/C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)O 85.4 377.174 28 1 0 Golotimod_analogs
7659383 4 3 7 304.142 304.346 CC(C)COC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O CC(C)COC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O 91.4 304.142 22 1 0 Golotimod_analogs
7275810 6 5 8 333.132 333.344 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)CCC(C(=O)O)N C1=CC=C2C(=C1)C(=CN2)C[C@H](C(=O)O)NC(=O)CC[C@H](C(=O)O)N 146 333.132 24 2 0 Golotimod_analogs
7079412 3 4 5 337.143 337.379 CC1=CC(=CC=C1)NC(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)O CC1=CC(=CC=C1)NC(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)O 94.2 337.143 25 1 0 Golotimod_analogs
7021350 4 4 6 275.127 275.308 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)CCN C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)NC(=O)CCN 108 275.127 20 1 0 Golotimod_analogs
6992140 6 5 8 333.132 333.344 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)CCC(C(=O)O)N C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)NC(=O)CC[C@H](C(=O)O)N 146 333.132 24 2 0 Golotimod_analogs
6544111 6 3 4 300.072 300.237 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)C(F)(F)F C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)NC(=O)C(F)(F)F 82.2 300.072 21 1 0 Golotimod_analogs
5921031 5 4 6 302.09 302.286 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)C=CC(=O)O C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)/C=C/C(=O)O 120 302.09 22 0 0 Golotimod_analogs
5918561 4 3 6 335.127 335.363 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)C=CC3=CC=CC=N3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)/C=C/C3=CC=CC=N3 95.1 335.127 25 0 0 Golotimod_analogs
5838124 4 3 7 377.174 377.444 CN(C)C1=CC=C(C=C1)C=CC(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)O CN(C)C1=CC=C(C=C1)/C=C/C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)O 85.4 377.174 28 0 0 Golotimod_analogs
5149904 4 4 6 353.138 353.378 COC1=CC=CC=C1NC(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)O COC1=CC=CC=C1NC(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)O 103 353.138 26 0 0 Golotimod_analogs
5142149 3 4 5 357.088 357.794 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)NC3=CC=C(C=C3)Cl C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)NC3=CC=C(C=C3)Cl 94.2 357.088 25 0 0 Golotimod_analogs
4585816 3 4 5 337.143 337.379 CC1=CC(=CC=C1)NC(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)O CC1=CC(=CC=C1)NC(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)O 94.2 337.143 25 0 0 Golotimod_analogs
4348323 6 3 8 398.148 398.415 COC1=CC(=CC(=C1OC)OC)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)O COC1=CC(=CC(=C1OC)OC)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)O 110 398.148 29 0 0 Golotimod_analogs
4065009 3 4 5 357.088 357.794 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)NC3=CC(=CC=C3)Cl C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)NC3=CC(=CC=C3)Cl 94.2 357.088 25 0 0 Golotimod_analogs
3781087 5 4 6 302.09 302.286 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)C=CC(=O)O C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)C=CC(=O)O 120 302.09 22 0 0 Golotimod_analogs
3763973 3 4 5 323.127 323.352 C1=CC=C(C=C1)NC(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)O C1=CC=C(C=C1)NC(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)O 94.2 323.127 24 0 0 Golotimod_analogs
3729143 4 3 5 314.073 314.359 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)C3=CC=CS3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)C3=CC=CS3 110 314.073 22 0 0 Golotimod_analogs
3478618 4 3 7 377.174 377.444 CN(C)C1=CC=C(C=C1)C=CC(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)O CN(C)C1=CC=C(C=C1)C=CC(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)O 85.4 377.174 28 0 0 Golotimod_analogs
2785192 4 3 5 298.095 298.298 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)C3=CC=CO3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)C3=CC=CO3 95.3 298.095 22 0 0 Golotimod_analogs
2771389 4 3 7 304.142 304.346 CC(C)COC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O CC(C)COC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O 91.4 304.142 22 0 0 Golotimod_analogs
2369530 4 3 5 314.073 314.359 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)C3=CC=CS3 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)NC(=O)C3=CC=CS3 110 314.073 22 1 0 Golotimod_analogs
2321157 6 3 8 398.148 398.415 COC1=CC(=CC(=C1OC)OC)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)O COC1=CC(=CC(=C1OC)OC)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)O 110 398.148 29 1 0 Golotimod_analogs
2067952 4 3 5 326.107 326.327 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)C3=CC=C(C=C3)F C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)NC(=O)C3=CC=C(C=C3)F 82.2 326.107 24 1 0 Golotimod_analogs
1913996 5 4 6 302.09 302.286 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)C=CC(=O)O C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)NC(=O)/C=C/C(=O)O 120 302.09 22 1 0 Golotimod_analogs
1191962 4 3 6 352.122 352.365 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)C=CC3=CC=C(C=C3)F C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)NC(=O)/C=C/C3=CC=C(C=C3)F 82.2 352.122 26 1 0 Golotimod_analogs
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69504668 6 2 2 490.287 490.703 CC1CCCC=CCC(N(C(=O)CC(C(C(=O)C(C1O)C)(C)C)O)C)C(=CC2=CSC(=N2)C)C CC1CCC/C=C/CC(N(C(=O)C[C@@H](C(C(=O)C(C1O)C)(C)C)O)C)C(=CC2=CSC(=N2)C)C 119 490.287 34 1 0 Lxabepilone_analogs
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71452600 12 3 11 860.324 861.042 CC1=C(C=CC2=C1N=C(C=C2OC3CC4C(=O)NC5(CC5C=CCCCCCC(C(=O)N4C3)NC(=O)C6(CC6)OC)C(=O)NS(=O)(=O)C7CC7)C8=NC(=CS8)C9CC9)OC CC1=C(C=CC2=C1N=C(C=C2O[C@@H]3C[C@H]4C(=O)N[C@@]5(C[C@H]5/C=C\CCCCC[C@@H](C(=O)N4C3)NC(=O)C6(CC6)OC)C(=O)NS(=O)(=O)C7CC7)C8=NC(=CS8)C9CC9)OC 232 860.324 60 5 0 Simeprevir_analogs
71450771 12 3 9 887.335 888.068 CC1=C(C=CC2=C1N=C(C=C2OC3CC4C(=O)NC5(CC5C=CCCCCCC(C(=O)N4C3)NC(=O)C(=O)N6CCCC6)C(=O)NS(=O)(=O)C7CC7)C8=NC(=CS8)C9CC9)OC CC1=C(C=CC2=C1N=C(C=C2O[C@@H]3C[C@H]4C(=O)N[C@@]5(C[C@H]5/C=C\CCCCC[C@@H](C(=O)N4C3)NC(=O)C(=O)N6CCCC6)C(=O)NS(=O)(=O)C7CC7)C8=NC(=CS8)C9CC9)OC 243 887.335 62 5 0 Simeprevir_analogs
71450770 12 4 10 915.366 916.122 CC1=C(C=CC2=C1N=C(C=C2OC3CC4C(=O)NC5(CC5C=CCCCCCC(C(=O)N4C3)NC(=O)C(=O)NC6CCCCC6)C(=O)NS(=O)(=O)C7CC7)C8=NC(=CS8)C9CC9)OC CC1=C(C=CC2=C1N=C(C=C2O[C@@H]3C[C@H]4C(=O)N[C@@]5(C[C@H]5/C=C\CCCCC[C@@H](C(=O)N4C3)NC(=O)C(=O)NC6CCCCC6)C(=O)NS(=O)(=O)C7CC7)C8=NC(=CS8)C9CC9)OC 252 915.366 64 5 0 Simeprevir_analogs
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70694418 10 2 8 749.292 749.942 CC1=C(C=CC2=C1N=C(C=C2OC3CC4C(C3)C(=O)N(CCCCC=CC5CC5(NC4=O)C(=O)NS(=O)(=O)C6CC6)C)C7=NC(=CS7)C(C)C)OC CC1=C(C=CC2=C1N=C(C=C2O[C@@H]3C[C@@H]4[C@@H](C3)C(=O)N(CCCC/C=C/[C@H]5C[C@@]5(NC4=O)C(=O)NS(=O)(=O)C6CC6)C)C7=NC(=CS7)C(C)C)OC 194 749.292 52 5 0 Simeprevir_analogs
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68741241 11 3 8 762.287 762.941 CC1=C(C=CC2=C1N=C(C=C2OC3CC4C(=O)NC5(CC5C=CCCCCCC(C(=O)N4C3)N)C(=O)NS(=O)(=O)C6CC6)C7=NC(=CS7)C8CC8)OC CC1=C(C=CC2=C1N=C(C=C2O[C@@H]3C[C@H]4C(=O)N[C@@]5(C[C@H]5/C=C\CCCCC[C@@H](C(=O)N4C3)N)C(=O)NS(=O)(=O)C6CC6)C7=NC(=CS7)C8CC8)OC 220 762.287 53 5 0 Simeprevir_analogs
67992202 12 2 11 849.344 850.059 CC1=C(C=CC2=C1N=C(C=C2OC3CC4C(=O)NC5(CC5C=CCCCCCC(C(=O)N4C3)OC(=O)C(C)(C)C)C(=O)NS(=O)(=O)C6CC6)C7=NC(=CS7)C(C)C)OC CC1=C(C=CC2=C1N=C(C=C2O[C@@H]3C[C@H]4C(=O)N[C@@]5(C[C@H]5/C=C\CCCCCC(C(=O)N4C3)OC(=O)C(C)(C)C)C(=O)NS(=O)(=O)C6CC6)C7=NC(=CS7)C(C)C)OC 220 849.344 59 4 0 Simeprevir_analogs
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59434806 11 3 9 833.324 834.02 CC1=C(C=CC2=C1N=C(C=C2OC3CC4C(=O)NC5(CC5C=CCCCCCC(C(=O)N4C3)NC(=O)N(C)C)C(=O)NS(=O)(=O)C6CC6)C7=NC(=CS7)C8CC8)OC CC1=C(C=CC2=C1N=C(C=C2O[C@@H]3C[C@H]4C(=O)N[C@@]5(C[C@H]5/C=C\CCCCC[C@@H](C(=O)N4C3)NC(=O)N(C)C)C(=O)NS(=O)(=O)C6CC6)C7=NC(=CS7)C8CC8)OC 226 833.324 58 5 0 Simeprevir_analogs
57578687 10 3 10 752.303 752.946 CC1=C(C=CC2=C1N=C(C=C2OCCC3C(=O)NC4(CC4C=CCCCCN(C(=O)N3)C)C(=O)NS(=O)(=O)C5(CC5)C)C6=NC(=CS6)C(C)C)OC CC1=C(C=CC2=C1N=C(C=C2OCC[C@H]3C(=O)N[C@@]4(C[C@H]4/C=C\CCCCN(C(=O)N3)C)C(=O)NS(=O)(=O)C5(CC5)C)C6=NC(=CS6)C(C)C)OC 206 752.303 52 3 0 Simeprevir_analogs
57397198 10 2 11 707.245 707.861 CC1=C(C=CC2=C1N=C(C=C2OC3CC(N4C3CCCC4=O)C(=O)NC5(CC5C=C)C(=O)NS(=O)(=O)C6CC6)C7=NC(=CS7)C(C)C)OC CC1=C(C=CC2=C1N=C(C=C2O[C@@H]3C[C@H](N4[C@@H]3CCCC4=O)C(=O)N[C@@]5(C[C@H]5C=C)C(=O)NS(=O)(=O)C6CC6)C7=NC(=CS7)C(C)C)OC 194 707.245 49 5 0 Simeprevir_analogs
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57388006 11 3 9 835.34 836.036 CC1=C(C=CC2=C1N=C(C=C2OC3CC4C(=O)NC5(CC5C=CCCCCCC(C(=O)N4C3)NC(=O)N(C)C)C(=O)NS(=O)(=O)C6CC6)C7=NC(=CS7)C(C)C)OC CC1=C(C=CC2=C1N=C(C=C2O[C@@H]3C[C@H]4C(=O)N[C@@]5(C[C@H]5/C=C\CCCCC[C@@H](C(=O)N4C3)NC(=O)N(C)C)C(=O)NS(=O)(=O)C6CC6)C7=NC(=CS7)C(C)C)OC 226 835.34 58 5 0 Simeprevir_analogs
57384242 11 3 10 875.371 876.101 CC1=C(C=CC2=C1N=C(C=C2OC3CC4C(=O)NC5(CC5C=CCCCCCC(C(=O)N4C3)NC(=O)N(C)C(C)(C)C)C(=O)NS(=O)(=O)C6CC6)C7=NC(=CS7)C8CC8)OC CC1=C(C=CC2=C1N=C(C=C2O[C@@H]3C[C@H]4C(=O)N[C@@]5(C[C@H]5/C=C\CCCCC[C@@H](C(=O)N4C3)NC(=O)N(C)C(C)(C)C)C(=O)NS(=O)(=O)C6CC6)C7=NC(=CS7)C8CC8)OC 226 875.371 61 5 0 Simeprevir_analogs
57384241 11 3 11 875.371 876.101 CCN(C(C)C)C(=O)NC1CCCCCC=CC2CC2(NC(=O)C3CC(CN3C1=O)OC4=CC(=NC5=C4C=CC(=C5C)OC)C6=NC(=CS6)C7CC7)C(=O)NS(=O)(=O)C8CC8 CCN(C(C)C)C(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@]2(NC(=O)[C@@H]3C[C@H](CN3C1=O)OC4=CC(=NC5=C4C=CC(=C5C)OC)C6=NC(=CS6)C7CC7)C(=O)NS(=O)(=O)C8CC8 226 875.371 61 5 0 Simeprevir_analogs
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54670904 12 3 11 864.355 865.074 CC1=C(C=CC2=C1N=C(C=C2OC3CC4C(=O)NC5(CC5C=CCCCCCC(C(=O)N4C3)OC(=O)NC(C)(C)C)C(=O)NS(=O)(=O)C6CC6)C7=NC(=CS7)C(C)C)OC CC1=C(C=CC2=C1N=C(C=C2O[C@@H]3C[C@H]4C(=O)N[C@@]5(C[C@H]5/C=C\CCCCCC(C(=O)N4C3)OC(=O)NC(C)(C)C)C(=O)NS(=O)(=O)C6CC6)C7=NC(=CS7)C(C)C)OC 232 864.355 60 4 0 Simeprevir_analogs
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46870213 12 4 11 932.392 933.153 CC1=C(C=CC2=C1N=C(C=C2OC3CC4C(=O)NC5(CC5C=CCCCCCC(C(=O)N4C3)NC(=O)N6CCC(CC6)CC(=O)N)C(=O)NS(=O)(=O)C7CC7)C8=NC(=CS8)C(C)C)OC CC1=C(C=CC2=C1N=C(C=C2O[C@@H]3C[C@H]4C(=O)N[C@@]5(C[C@H]5/C=C\CCCCC[C@@H](C(=O)N4C3)NC(=O)N6CCC(CC6)CC(=O)N)C(=O)NS(=O)(=O)C7CC7)C8=NC(=CS8)C(C)C)OC 269 932.392 65 5 0 Simeprevir_analogs
46870203 11 3 10 951.402 952.199 CC1=C(C=CC2=C1N=C(C=C2OC3CC4C(=O)NC5(CC5C=CCCCCCC(C(=O)N4C3)NC(=O)N6CCC(CC6)C7=CC=CC=C7)C(=O)NS(=O)(=O)C8CC8)C9=NC(=CS9)C(C)C)OC CC1=C(C=CC2=C1N=C(C=C2O[C@@H]3C[C@H]4C(=O)N[C@@]5(C[C@H]5/C=C\CCCCC[C@@H](C(=O)N4C3)NC(=O)N6CCC(CC6)C7=CC=CC=C7)C(=O)NS(=O)(=O)C8CC8)C9=NC(=CS9)C(C)C)OC 226 951.402 67 5 0 Simeprevir_analogs
46870192 11 3 9 847.34 848.047 CC1=C(C=CC2=C1N=C(C=C2OC3CC4C(=O)NC5(CC5C=CCCCCCC(C(=O)N4C3)NC(=O)N6CCC6)C(=O)NS(=O)(=O)C7CC7)C8=NC(=CS8)C(C)C)OC CC1=C(C=CC2=C1N=C(C=C2O[C@@H]3C[C@H]4C(=O)N[C@@]5(C[C@H]5/C=C\CCCCC[C@@H](C(=O)N4C3)NC(=O)N6CCC6)C(=O)NS(=O)(=O)C7CC7)C8=NC(=CS8)C(C)C)OC 226 847.34 59 5 0 Simeprevir_analogs
46870191 11 3 9 861.355 862.074 CC1=C(C=CC2=C1N=C(C=C2OC3CC4C(=O)NC5(CC5C=CCCCCCC(C(=O)N4C3)NC(=O)N6CCCC6)C(=O)NS(=O)(=O)C7CC7)C8=NC(=CS8)C(C)C)OC CC1=C(C=CC2=C1N=C(C=C2O[C@@H]3C[C@H]4C(=O)N[C@@]5(C[C@H]5/C=C\CCCCC[C@@H](C(=O)N4C3)NC(=O)N6CCCC6)C(=O)NS(=O)(=O)C7CC7)C8=NC(=CS8)C(C)C)OC 226 861.355 60 5 0 Simeprevir_analogs
46870190 12 3 9 877.35 878.073 CC1=C(C=CC2=C1N=C(C=C2OC3CC4C(=O)NC5(CC5C=CCCCCCC(C(=O)N4C3)NC(=O)N6CCOCC6)C(=O)NS(=O)(=O)C7CC7)C8=NC(=CS8)C(C)C)OC CC1=C(C=CC2=C1N=C(C=C2O[C@@H]3C[C@H]4C(=O)N[C@@]5(C[C@H]5/C=C\CCCCC[C@@H](C(=O)N4C3)NC(=O)N6CCOCC6)C(=O)NS(=O)(=O)C7CC7)C8=NC(=CS8)C(C)C)OC 235 877.35 61 5 0 Simeprevir_analogs
46870180 12 3 10 944.429 945.208 CC1=C(C=CC2=C1N=C(C=C2OC3CC4C(=O)NC5(CC5C=CCCCCCC(C(=O)N4C3)NC(=O)N6CCN(CC6)C7CCCC7)C(=O)NS(=O)(=O)C8CC8)C9=NC(=CS9)C(C)C)OC CC1=C(C=CC2=C1N=C(C=C2O[C@@H]3C[C@H]4C(=O)N[C@@]5(C[C@H]5/C=C\CCCCC[C@@H](C(=O)N4C3)NC(=O)N6CCN(CC6)C7CCCC7)C(=O)NS(=O)(=O)C8CC8)C9=NC(=CS9)C(C)C)OC 229 944.429 66 5 0 Simeprevir_analogs
46870179 13 3 9 925.317 926.132 CC1=C(C=CC2=C1N=C(C=C2OC3CC4C(=O)NC5(CC5C=CCCCCCC(C(=O)N4C3)NC(=O)N6CCS(=O)(=O)CC6)C(=O)NS(=O)(=O)C7CC7)C8=NC(=CS8)C(C)C)OC CC1=C(C=CC2=C1N=C(C=C2O[C@@H]3C[C@H]4C(=O)N[C@@]5(C[C@H]5/C=C\CCCCC[C@@H](C(=O)N4C3)NC(=O)N6CCS(=O)(=O)CC6)C(=O)NS(=O)(=O)C7CC7)C8=NC(=CS8)C(C)C)OC 268 925.317 63 5 0 Simeprevir_analogs
46870178 12 3 9 905.382 906.127 CC1CN(CC(O1)C)C(=O)NC2CCCCCC=CC3CC3(NC(=O)C4CC(CN4C2=O)OC5=CC(=NC6=C5C=CC(=C6C)OC)C7=NC(=CS7)C(C)C)C(=O)NS(=O)(=O)C8CC8 C[C@@H]1CN(C[C@@H](O1)C)C(=O)N[C@H]2CCCCC/C=C\[C@@H]3C[C@]3(NC(=O)[C@@H]4C[C@H](CN4C2=O)OC5=CC(=NC6=C5C=CC(=C6C)OC)C7=NC(=CS7)C(C)C)C(=O)NS(=O)(=O)C8CC8 235 905.382 63 7 0 Simeprevir_analogs
46870162 11 4 9 807.308 807.982 CC1=C(C=CC2=C1N=C(C=C2OC3CC4C(=O)NC5(CC5C=CCCCCCC(C(=O)N4C3)NC(=O)N)C(=O)NS(=O)(=O)C6CC6)C7=NC(=CS7)C(C)C)OC CC1=C(C=CC2=C1N=C(C=C2O[C@@H]3C[C@H]4C(=O)N[C@@]5(C[C@H]5/C=C\CCCCC[C@@H](C(=O)N4C3)NC(=O)N)C(=O)NS(=O)(=O)C6CC6)C7=NC(=CS7)C(C)C)OC 249 807.308 56 5 0 Simeprevir_analogs
46870076 11 3 11 889.387 890.128 CC1=C(C=CC2=C1N=C(C=C2OC3CC4C(=O)NC5(CC5C=CCCCCCC(C(=O)N4C3)NC(=O)N(C(C)C)C(C)C)C(=O)NS(=O)(=O)C6CC6)C7=NC(=CS7)C8CC8)OC CC1=C(C=CC2=C1N=C(C=C2O[C@@H]3C[C@H]4C(=O)N[C@@]5(C[C@H]5/C=C\CCCCC[C@@H](C(=O)N4C3)NC(=O)N(C(C)C)C(C)C)C(=O)NS(=O)(=O)C6CC6)C7=NC(=CS7)C8CC8)OC 226 889.387 62 5 0 Simeprevir_analogs
46870075 11 3 9 889.387 890.128 CC1=C(C=CC2=C1N=C(C=C2OC3CC4C(=O)NC5(CC5C=CCCCCCC(C(=O)N4C3)NC(=O)N6CCC(C6)(C)C)C(=O)NS(=O)(=O)C7CC7)C8=NC(=CS8)C(C)C)OC CC1=C(C=CC2=C1N=C(C=C2O[C@@H]3C[C@H]4C(=O)N[C@@]5(C[C@H]5/C=C\CCCCC[C@@H](C(=O)N4C3)NC(=O)N6CCC(C6)(C)C)C(=O)NS(=O)(=O)C7CC7)C8=NC(=CS8)C(C)C)OC 226 889.387 62 5 0 Simeprevir_analogs
46870068 11 3 11 861.355 862.074 CCN(CC)C(=O)NC1CCCCCC=CC2CC2(NC(=O)C3CC(CN3C1=O)OC4=CC(=NC5=C4C=CC(=C5C)OC)C6=NC(=CS6)C7CC7)C(=O)NS(=O)(=O)C8CC8 CCN(CC)C(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@]2(NC(=O)[C@@H]3C[C@H](CN3C1=O)OC4=CC(=NC5=C4C=CC(=C5C)OC)C6=NC(=CS6)C7CC7)C(=O)NS(=O)(=O)C8CC8 226 861.355 60 5 0 Simeprevir_analogs
46870055 11 3 11 863.371 864.09 CCN(CC)C(=O)NC1CCCCCC=CC2CC2(NC(=O)C3CC(CN3C1=O)OC4=CC(=NC5=C4C=CC(=C5C)OC)C6=NC(=CS6)C(C)C)C(=O)NS(=O)(=O)C7CC7 CCN(CC)C(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@]2(NC(=O)[C@@H]3C[C@H](CN3C1=O)OC4=CC(=NC5=C4C=CC(=C5C)OC)C6=NC(=CS6)C(C)C)C(=O)NS(=O)(=O)C7CC7 226 863.371 60 5 0 Simeprevir_analogs
46866715 11 1 8 771.274 771.924 CC1=C(C=CC2=C1N=C(C=C2OC3CC4C(C3)C(=O)N(CCCCC=CC5CC5(NC4=O)C(=O)[N-]S(=O)(=O)C6CC6)C)C7=NC(=CS7)C(C)C)OC.[Na+] CC1=C(C=CC2=C1N=C(C=C2O[C@@H]3C[C@@H]4[C@@H](C3)C(=O)N(CCCC/C=C\[C@@H]5C[C@]5(NC4=O)C(=O)[N-]S(=O)(=O)C6CC6)C)C7=NC(=CS7)C(C)C)OC.[Na+] 183 771.274 53 5 0 Simeprevir_analogs
46843420 11 3 9 875.371 876.101 CC1=C(C=CC2=C1N=C(C=C2OC3CC4C(=O)NC5(CC5C=CCCCCCC(C(=O)N4C3)NC(=O)N6CCCCC6)C(=O)NS(=O)(=O)C7CC7)C8=NC(=CS8)C(C)C)OC CC1=C(C=CC2=C1N=C(C=C2O[C@@H]3C[C@H]4C(=O)N[C@@]5(C[C@H]5/C=C\CCCCC[C@@H](C(=O)N4C3)NC(=O)N6CCCCC6)C(=O)NS(=O)(=O)C7CC7)C8=NC(=CS8)C(C)C)OC 226 875.371 61 5 0 Simeprevir_analogs
44589546 10 3 8 764.303 764.957 CC1=C(C=CC2=C1N=C(C=C2OC3CC4C(=O)NC5(CC5C=CCCCCCNC(=O)N4C3)C(=O)NS(=O)(=O)C6(CC6)C)C7=NC(=CS7)C(C)C)OC CC1=C(C=CC2=C1N=C(C=C2O[C@@H]3C[C@H]4C(=O)N[C@@]5(C[C@H]5/C=C\CCCCCNC(=O)N4C3)C(=O)NS(=O)(=O)C6(CC6)C)C7=NC(=CS7)C(C)C)OC 206 764.303 53 4 0 Simeprevir_analogs
44589544 10 3 8 750.287 750.93 CC1=C(C=CC2=C1N=C(C=C2OC3CC4C(=O)NC5(CC5C=CCCCCCNC(=O)N4C3)C(=O)NS(=O)(=O)C6CC6)C7=NC(=CS7)C(C)C)OC CC1=C(C=CC2=C1N=C(C=C2O[C@@H]3C[C@H]4C(=O)N[C@@]5(C[C@H]5/C=C\CCCCCNC(=O)N4C3)C(=O)NS(=O)(=O)C6CC6)C7=NC(=CS7)C(C)C)OC 206 750.287 52 4 0 Simeprevir_analogs
44580220 10 2 8 749.292 749.942 CC1=C(C=CC2=C1N=C(C=C2OC3CC4C(=O)NC5(CC5C=CCCCCCC(=O)N4C3)C(=O)NS(=O)(=O)C6(CC6)C)C7=NC(=CS7)C(C)C)OC CC1=C(C=CC2=C1N=C(C=C2O[C@@H]3C[C@H]4C(=O)N[C@@]5(C[C@H]5/C=C\CCCCCC(=O)N4C3)C(=O)NS(=O)(=O)C6(CC6)C)C7=NC(=CS7)C(C)C)OC 194 749.292 52 4 0 Simeprevir_analogs
44580218 10 2 7 693.229 693.834 COC1=CC2=C(C=C1)C(=CC(=N2)C3=CSC=N3)OC4CC5C(=O)NC6(CC6C=CCCCCCCC(=O)N5C4)C(=O)NS(=O)(=O)C7CC7 COC1=CC2=C(C=C1)C(=CC(=N2)C3=CSC=N3)O[C@@H]4C[C@H]5C(=O)N[C@@]6(C[C@H]6/C=C\CCCCCCC(=O)N5C4)C(=O)NS(=O)(=O)C7CC7 194 693.229 48 4 0 Simeprevir_analogs
44580215 10 2 8 735.276 735.915 CC1=C(C=CC2=C1N=C(C=C2OC3CC4C(=O)NC5(CC5C=CCCCCCC(=O)N4C3)C(=O)NS(=O)(=O)C6CC6)C7=NC(=CS7)C(C)C)OC CC1=C(C=CC2=C1N=C(C=C2O[C@@H]3C[C@H]4C(=O)N[C@@]5(C[C@H]5/C=C\CCCCCC(=O)N4C3)C(=O)NS(=O)(=O)C6CC6)C7=NC(=CS7)C(C)C)OC 194 735.276 51 4 0 Simeprevir_analogs
44580214 10 2 8 721.26 721.888 CC(C)C1=CSC(=N1)C2=NC3=C(C=CC(=C3)OC)C(=C2)OC4CC5C(=O)NC6(CC6C=CCCCCCC(=O)N5C4)C(=O)NS(=O)(=O)C7CC7 CC(C)C1=CSC(=N1)C2=NC3=C(C=CC(=C3)OC)C(=C2)O[C@@H]4C[C@H]5C(=O)N[C@@]6(C[C@H]6/C=C\CCCCCC(=O)N5C4)C(=O)NS(=O)(=O)C7CC7 194 721.26 50 4 0 Simeprevir_analogs
44580212 10 2 8 749.292 749.942 CC1=C(C=CC2=C1N=C(C=C2OC3CC4C(=O)NC5(CC5C=CCCCCCCC(=O)N4C3)C(=O)NS(=O)(=O)C6CC6)C7=NC(=CS7)C(C)C)OC CC1=C(C=CC2=C1N=C(C=C2O[C@@H]3C[C@H]4C(=O)N[C@@]5(C[C@H]5/C=C\CCCCCCC(=O)N4C3)C(=O)NS(=O)(=O)C6CC6)C7=NC(=CS7)C(C)C)OC 194 749.292 52 4 0 Simeprevir_analogs
44580211 10 2 7 707.245 707.861 CC1=C(C=CC2=C1N=C(C=C2OC3CC4C(=O)NC5(CC5C=CCCCCCCC(=O)N4C3)C(=O)NS(=O)(=O)C6CC6)C7=NC=CS7)OC CC1=C(C=CC2=C1N=C(C=C2O[C@@H]3C[C@H]4C(=O)N[C@@]5(C[C@H]5/C=C\CCCCCCC(=O)N4C3)C(=O)NS(=O)(=O)C6CC6)C7=NC=CS7)OC 194 707.245 49 4 0 Simeprevir_analogs
44562437 9 2 8 743.335 743.92 CC1=C(C=CC2=C1N=C(C=C2OC3CC4C(C3)C(=O)N(CCCCC=CC5CC5(NC4=O)C(=O)NS(=O)(=O)C6CC6)C)C7=NC(=CC=C7)C(C)C)OC CC1=C(C=CC2=C1N=C(C=C2O[C@@H]3C[C@@H]4[C@@H](C3)C(=O)N(CCCC/C=C\[C@@H]5C[C@]5(NC4=O)C(=O)NS(=O)(=O)C6CC6)C)C7=NC(=CC=C7)C(C)C)OC 165 743.335 53 5 0 Simeprevir_analogs
44562435 10 2 8 769.237 770.357 CC(C)C1=CSC(=N1)C2=NC3=C(C=CC(=C3Cl)OC)C(=C2)OC4CC5C(C4)C(=O)N(CCCCC=CC6CC6(NC5=O)C(=O)NS(=O)(=O)C7CC7)C CC(C)C1=CSC(=N1)C2=NC3=C(C=CC(=C3Cl)OC)C(=C2)O[C@@H]4C[C@@H]5[C@@H](C4)C(=O)N(CCCC/C=C\[C@@H]6C[C@]6(NC5=O)C(=O)NS(=O)(=O)C7CC7)C 194 769.237 52 5 0 Simeprevir_analogs
44562434 11 2 8 753.267 753.905 CC(C)C1=CSC(=N1)C2=NC3=C(C=CC(=C3F)OC)C(=C2)OC4CC5C(C4)C(=O)N(CCCCC=CC6CC6(NC5=O)C(=O)NS(=O)(=O)C7CC7)C CC(C)C1=CSC(=N1)C2=NC3=C(C=CC(=C3F)OC)C(=C2)O[C@@H]4C[C@@H]5[C@@H](C4)C(=O)N(CCCC/C=C\[C@@H]6C[C@]6(NC5=O)C(=O)NS(=O)(=O)C7CC7)C 194 753.267 52 5 0 Simeprevir_analogs
44562433 10 2 9 763.307 763.969 CCC1=C(C=CC2=C1N=C(C=C2OC3CC4C(C3)C(=O)N(CCCCC=CC5CC5(NC4=O)C(=O)NS(=O)(=O)C6CC6)C)C7=NC(=CS7)C(C)C)OC CCC1=C(C=CC2=C1N=C(C=C2O[C@@H]3C[C@@H]4[C@@H](C3)C(=O)N(CCCC/C=C\[C@@H]5C[C@]5(NC4=O)C(=O)NS(=O)(=O)C6CC6)C)C7=NC(=CS7)C(C)C)OC 194 763.307 53 5 0 Simeprevir_analogs
44562432 10 2 7 693.229 693.834 CN1CCCCC=CC2CC2(NC(=O)C3CC(CC3C1=O)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=NC=CS6)C(=O)NS(=O)(=O)C7CC7 CN1CCCC/C=C\[C@@H]2C[C@]2(NC(=O)[C@@H]3C[C@H](C[C@H]3C1=O)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=NC=CS6)C(=O)NS(=O)(=O)C7CC7 194 693.229 48 5 0 Simeprevir_analogs
25141096 10 3 10 738.287 738.919 CC(C)C1=CSC(=N1)C2=NC3=C(C=CC(=C3)OC)C(=C2)OCCC4C(=O)NC5(CC5C=CCCCCN(C(=O)N4)C)C(=O)NS(=O)(=O)C6(CC6)C CC(C)C1=CSC(=N1)C2=NC3=C(C=CC(=C3)OC)C(=C2)OCC[C@H]4C(=O)N[C@@]5(C[C@H]5/C=C\CCCCN(C(=O)N4)C)C(=O)NS(=O)(=O)C6(CC6)C 206 738.287 51 3 0 Simeprevir_analogs
24984027 10 2 8 735.276 735.915 CC(C)C1=CSC(=N1)C2=NC3=C(C=CC(=C3)OC)C(=C2)OC4CC5C(=O)NC6(CC6C=CCCCCCCC(=O)N5C4)C(=O)NS(=O)(=O)C7CC7 CC(C)C1=CSC(=N1)C2=NC3=C(C=CC(=C3)OC)C(=C2)O[C@@H]4C[C@H]5C(=O)N[C@@]6(C[C@H]6/C=C\CCCCCCC(=O)N5C4)C(=O)NS(=O)(=O)C7CC7 194 735.276 51 4 0 Simeprevir_analogs
24873435 10 2 8 749.292 749.942 CC1=C(C=CC2=C1N=C(C=C2OC3CC4C(C3)C(=O)N(CCCCC=CC5CC5(NC4=O)C(=O)NS(=O)(=O)C6CC6)C)C7=NC(=CS7)C(C)C)OC CC1=C(C=CC2=C1N=C(C=C2O[C@@H]3C[C@@H]4[C@@H](C3)C(=O)N(CCCC/C=C\[C@@H]5C[C@]5(NC4=O)C(=O)NS(=O)(=O)C6CC6)C)C7=NC(=CS7)C(C)C)OC 194 749.292 52 5 0 Simeprevir_analogs
11262689 10 2 8 735.276 735.915 CC(C)C1=CSC(=N1)C2=NC3=C(C=CC(=C3)OC)C(=C2)OC4CC5C(C4)C(=O)N(CCCCC=CC6CC6(NC5=O)C(=O)NS(=O)(=O)C7CC7)C CC(C)C1=CSC(=N1)C2=NC3=C(C=CC(=C3)OC)C(=C2)O[C@@H]4C[C@@H]5[C@@H](C4)C(=O)N(CCCC/C=C\[C@@H]6C[C@]6(NC5=O)C(=O)NS(=O)(=O)C7CC7)C 194 735.276 51 5 0 Simeprevir_analogs
11158493 11 3 9 750.287 750.93 CC(C)NC1=NC(=CS1)C2=NC3=C(C=CC(=C3)OC)C(=C2)OC4CC5C(C4)C(=O)N(CCCCC=CC6CC6(NC5=O)C(=O)NS(=O)(=O)C7CC7)C CC(C)NC1=NC(=CS1)C2=NC3=C(C=CC(=C3)OC)C(=C2)O[C@@H]4C[C@@H]5[C@@H](C4)C(=O)N(CCCC/C=C\[C@@H]6C[C@]6(NC5=O)C(=O)NS(=O)(=O)C7CC7)C 206 750.287 52 5 0 Simeprevir_analogs
133342459 5 1 6 401.222 401.514 CCC1=CC(=NC(=N1)C2=CC=CC=N2)N3CCCCC3CNC(=O)C4=CC=CC=C4 CCC1=CC(=NC(=N1)C2=CC=CC=N2)N3CCCCC3CNC(=O)C4=CC=CC=C4 71 401.222 30 0 0 Gleevec_analogs
133342457 5 1 5 387.206 387.487 CC1=CC(=NC(=N1)C2=CN=CC=C2)N3CCCCC3CNC(=O)C4=CC=CC=C4 CC1=CC(=NC(=N1)C2=CN=CC=C2)N3CCCCC3CNC(=O)C4=CC=CC=C4 71 387.206 29 0 0 Gleevec_analogs
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9869737 7 3 7 479.243 479.588 CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCNCC3)NC4=NC=CC(=N4)C5=CN=CC=C5 CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCNCC3)NC4=NC=CC(=N4)C5=CN=CC=C5 95.1 479.243 36 0 0 Gleevec_analogs
9865515 6 3 6 396.17 396.454 C1=CC=C(C(=C1)N)NC(=O)C2=CC=C(C=C2)CNC3=NC=CC(=N3)C4=CN=CC=C4 C1=CC=C(C(=C1)N)NC(=O)C2=CC=C(C=C2)CNC3=NC=CC(=N3)C4=CN=CC=C4 106 396.17 30 0 0 Gleevec_analogs
9864718 5 2 5 381.159 381.439 CC1=C(C=C(C=C1)NC(=O)C2=CC=CC=C2)NC3=NC=CC(=N3)C4=CN=CC=C4 CC1=C(C=C(C=C1)NC(=O)C2=CC=CC=C2)NC3=NC=CC(=N3)C4=CN=CC=C4 79.8 381.159 29 0 0 Gleevec_analogs
4369496 7 2 7 479.243 479.588 CN1CCN(CC1)CC2=CC=C(C=C2)C(=O)NC3=CC=CC(=C3)NC4=NC=CC(=N4)C5=CN=CC=C5 CN1CCN(CC1)CC2=CC=C(C=C2)C(=O)NC3=CC=CC(=C3)NC4=NC=CC(=N4)C5=CN=CC=C5 86.3 479.243 36 0 0 Gleevec_analogs
2931814 5 0 4 423.206 423.52 CCC1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)N4CCN(CC4)C5=NC=CC=N5 CCC1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)N4CCN(CC4)C5=NC=CC=N5 62.2 423.206 32 0 0 Gleevec_analogs
2093195 5 0 3 409.19 409.493 CC1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)N4CCN(CC4)C5=NC=CC=N5 CC1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)N4CCN(CC4)C5=NC=CC=N5 62.2 409.19 31 0 0 Gleevec_analogs
1261304 5 0 5 437.222 437.547 CCCC1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)N4CCN(CC4)C5=NC=CC=N5 CCCC1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)N4CCN(CC4)C5=NC=CC=N5 62.2 437.222 33 0 0 Gleevec_analogs
5291 7 2 7 493.259 493.615 CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC=CC(=N4)C5=CN=CC=C5 CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC=CC(=N4)C5=CN=CC=C5 86.3 493.259 37 0 0 Gleevec_analogs
4327 6 2 5 382.154 382.427 CC1=C(C=C(C=C1)NC(=O)C2=CN=CC=C2)NC3=NC=CC(=N3)C4=CN=CC=C4 CC1=C(C=C(C=C1)NC(=O)C2=CN=CC=C2)NC3=NC=CC(=N3)C4=CN=CC=C4 92.7 382.154 29 0 0 Gleevec_analogs