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PQKMeans/clustering_toydata.txt
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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 | |
44565037 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(C)C[C@@H](C3=CC=CC=C3)NC(=O)C4CCC(CC4)(F)F)C(C)C 63 501.328 36 1 0 Maraviroc_analogs | |
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 | |
44565080 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@H](C)C[C@@H](C3=CC=CC=C3)NC(=O)C4CC(C4)(F)F)C(C)C 63 473.297 34 2 0 Maraviroc_analogs | |
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 | |
44590557 6 1 8 487.312 487.64 CC1=NN=C(N1C2CCN(CC2)CCC(C3=CC=CC=C3)NC(=O)C4CCC(CC4)(F)F)C(C)C CC1=NN=C(N1C2CCN(CC2)CC[C@@H](C3=CC=CC=C3)NC(=O)C4CCC(CC4)(F)F)C(C)C 63 487.312 35 1 0 Maraviroc_analogs | |
44593764 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)N3CCC(C4=CC=CC=C4)NC(=O)C5CCC(CC5)(F)F)C(C)C 63 513.328 37 2 0 Maraviroc_analogs | |
46781826 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(N1C2CC3CCC(C2)N3CC[C@@H](C4=CC=CC=C4)NC(=O)C5CCC(CC5)(F)F)CO 83.3 529.323 38 1 0 Maraviroc_analogs | |
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46880847 7 1 7 477.272 477.576 CC1=NN=C(N1C2CCN(CC2)CCC(C3=CC(=CC=C3)F)NC(=O)C4CCC(CC4)(F)F)C CC1=NN=C(N1C2CCN(CC2)CC[C@@H](C3=CC(=CC=C3)F)NC(=O)C4CCC(CC4)(F)F)C 63 477.272 34 1 0 Maraviroc_analogs | |
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46880887 7 1 7 503.287 503.614 CC1=NN=C(N1C2CC3CCC(C2)N3CCC(C4=CC(=CC=C4)F)NC(=O)C5CCC(CC5)(F)F)C CC1=NN=C(N1C2C[C@H]3CC[C@@H](C2)N3CC[C@@H](C4=CC(=CC=C4)F)NC(=O)C5CCC(CC5)(F)F)C 63 503.287 36 3 0 Maraviroc_analogs | |
49768863 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)C2C[C@H]3CC[C@@H](C2)N3CC[C@@H](C4=CC=CC=C4)NC(=O)C5CCC(CC5)(F)F 63 513.328 37 3 0 Maraviroc_analogs | |
49768866 6 1 9 501.328 501.667 CCC1=NN(C(=N1)CC)C2CCN(CC2)C(C)CC(C3=CC=CC=C3)NC(=O)C4CCC(CC4)(F)F CCC1=NN(C(=N1)CC)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 | |
49768865 6 1 8 487.312 487.64 CCC1=NN(C(=N1)C)C2CCN(CC2)C(C)CC(C3=CC=CC=C3)NC(=O)C4CCC(CC4)(F)F CCC1=NN(C(=N1)C)C2CCN(CC2)C(C)C[C@@H](C3=CC=CC=C3)NC(=O)C4CCC(CC4)(F)F 63 487.312 35 1 0 Maraviroc_analogs | |
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98455290 5 1 8 529.298 530.129 CC1=NN=C(N1C2CC3CCC(C2)N3CCC(C4=CC=CC=C4)NC(=O)C5CCC(CC5)(F)Cl)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)Cl)C(C)C 63 529.298 37 3 0 Maraviroc_analogs | |
98455293 5 1 8 529.298 530.129 CC1=NN=C(N1C2CC3CCC(C2)N3CCC(C4=CC=CC=C4)NC(=O)C5CCC(CC5)(F)Cl)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)Cl)C(C)C 63 529.298 37 3 0 Maraviroc_analogs | |
98457905 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 | |
98457901 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 | |
102050716 6 1 8 563.344 563.738 CC1=NN=C(N1C2CC3CCC(C2)N3CCC(C4=CC5=CC=CC=C5C=C4)NC(=O)C6CCC(CC6)(F)F)C(C)C CC1=NN=C(N1C2CC3CCC(C2)N3CC[C@@H](C4=CC5=CC=CC=C5C=C4)NC(=O)C6CCC(CC6)(F)F)C(C)C 63 563.344 41 1 0 Maraviroc_analogs | |
102140711 6 1 9 541.359 541.732 CC(C)C1=NN=C(N1C2CC3CCC(C2)N3CCC(C4=CC=CC=C4)NC(=O)C5CCC(CC5)(F)F)C(C)C CC(C)C1=NN=C(N1C2CC3CCC(C2)N3CC[C@@H](C4=CC=CC=C4)NC(=O)C5CCC(CC5)(F)F)C(C)C 63 541.359 39 1 0 Maraviroc_analogs | |
102140712 6 1 8 547.289 548.12 CC1=NN=C(N1C2CC3CCC(C2)N3CCC(C4=CC=CC=C4)NC(=O)C5(CCC(CC5)(F)F)Cl)C(C)C CC1=NN=C(N1C2CC3CCC(C2)N3CC[C@@H](C4=CC=CC=C4)NC(=O)C5(CCC(CC5)(F)F)Cl)C(C)C 63 547.289 38 1 0 Maraviroc_analogs | |
109862253 4 2 8 437.29 437.592 CC1=NN=C(N1C)CNC(=NCC2=CC=CC=C2)NC3CCN(C3)C(=O)C4CCCCC4 CC1=NN=C(N1C)CNC(=NCC2=CC=CC=C2)NC3CCN(C3)C(=O)C4CCCCC4 87.4 437.29 32 0 0 Maraviroc_analogs | |
117668477 6 1 8 513.328 513.678 CC1=NN=C(N1C2CC3CCC(C2)N3CCC(C4=CC=CC=C4)C5(CCC(CC5)(F)F)C(=O)N)C(C)C CC1=NN=C(N1C2CC3CCC(C2)N3CC[C@@H](C4=CC=CC=C4)C5(CCC(CC5)(F)F)C(=O)N)C(C)C 77 513.328 37 1 0 Maraviroc_analogs | |
117670961 6 1 8 513.328 513.678 CC1=NN=C(N1C(CCN2C3CCC2CC(C3)NC(=O)C(C)C)C4=CC=CC=C4)C5CCC(CC5)(F)F CC1=NN=C(N1C(CCN2C3CCC2CC(C3)NC(=O)C(C)C)C4=CC=CC=C4)C5CCC(CC5)(F)F 63 513.328 37 0 0 Maraviroc_analogs | |
117670959 4 1 8 505.378 505.751 CC1=NN=C(N1C2CC3CCC(C2)N3CCC(C4=CC=CC=C4)NC(=O)C5CCC(CC5)(C)C)C(C)C CC1=NN=C(N1C2CC3CCC(C2)N3CC[C@@H](C4=CC=CC=C4)NC(=O)C5CCC(CC5)(C)C)C(C)C 63 505.378 37 1 0 Maraviroc_analogs | |
117726753 4 1 5 395.269 395.551 CC1=CC=C(C=C1)C(CC(=O)N2C3CCC2CC(C3)N4C(=NN=C4C(C)C)C)N CC1=CC=C(C=C1)[C@H](CC(=O)N2C3CCC2CC(C3)N4C(=NN=C4C(C)C)C)N 77 395.269 29 1 0 Maraviroc_analogs | |
117726757 6 1 8 527.344 527.705 CC1=CC=C(C=C1)C(CCN2C3CCC2CC(C3)N4C(=NN=C4C(C)C)C)NC(=O)C5CCC(CC5)(F)F CC1=CC=C(C=C1)[C@H](CCN2C3CCC2CC(C3)N4C(=NN=C4C(C)C)C)NC(=O)C5CCC(CC5)(F)F 63 527.344 38 1 0 Maraviroc_analogs | |
123151671 6 1 9 527.344 527.705 CC1=NN=C(N1C2CC3CCC(C2)N3C(CC(CC4(CCCCC4)C(=O)N)C5=CC=CC=C5)(F)F)C(C)C CC1=NN=C(N1C2CC3CCC(C2)N3C(CC(CC4(CCCCC4)C(=O)N)C5=CC=CC=C5)(F)F)C(C)C 77 527.344 38 0 0 Maraviroc_analogs | |
123530258 6 1 9 553.359 553.743 CC1=NN=C(N1C2C3C2C4CCC(C3)N4CCC(C)(CNC(=O)C5CCC(CC5)(F)F)C6=CC=CC=C6)C(C)C CC1=NN=C(N1C2C3C2C4CCC(C3)N4CCC(C)(CNC(=O)C5CCC(CC5)(F)F)C6=CC=CC=C6)C(C)C 63 553.359 40 0 0 Maraviroc_analogs | |
123630179 6 1 9 541.359 541.732 CC1=NN=C(N1C2CC3CCC(C2)N3C(CC(C)(CC4(CCCCC4)C(=O)N)C5=CC=CC=C5)(F)F)C(C)C CC1=NN=C(N1C2CC3CCC(C2)N3C(CC(C)(CC4(CCCCC4)C(=O)N)C5=CC=CC=C5)(F)F)C(C)C 77 541.359 39 0 0 Maraviroc_analogs | |
123844589 7 2 8 528.339 528.693 CC1=NN=C(N1C2CC3CCC(C2)N3CCC(C4=CC=C(C=C4)N)NC(=O)C5CCC(CC5)(F)F)C(C)C CC1=NN=C(N1C2CC3CCC(C2)N3CCC(C4=CC=C(C=C4)N)NC(=O)C5CCC(CC5)(F)F)C(C)C 89.1 528.339 38 0 0 Maraviroc_analogs | |
129317865 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)N3CCC(C4=CC=CC=C4)NC(=O)C5CCC(CC5)(F)F)C(C)C 63 513.328 37 2 0 Maraviroc_analogs | |
129626542 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 | |
130297930 6 1 8 513.328 513.678 CC1=NN=C(N1C2CC3CCC(C2)N3CCC(C4=CC=CC=C4)C5(CCC(CC5)(F)F)C(=O)N)C(C)C CC1=NN=C(N1C2C[C@H]3CC[C@@H](C2)N3CC[C@@H](C4=CC=CC=C4)C5(CCC(CC5)(F)F)C(=O)N)C(C)C 77 513.328 37 3 0 Maraviroc_analogs | |
131668384 7 0 8 541.323 541.688 CC1=NN=C(N1C2CC3CCC(C2)N3CCC(C4=CC=CC=C4)N(C=O)C(=O)C5CCC(CC5)(F)F)C(C)C CC1=NN=C(N1C2CC3CCC(C2)N3CC[C@@H](C4=CC=CC=C4)N(C=O)C(=O)C5CCC(CC5)(F)F)C(C)C 71.3 541.323 39 1 0 Maraviroc_analogs | |
132606878 6 1 6 471.281 471.597 CC1=NN=C2N1C3CCN(CC3CC2)CCC(C4=CC=CC=C4)NC(=O)C5CCC(CC5)(F)F CC1=NN=C2N1[C@@H]3CCN(C[C@H]3CC2)CC[C@@H](C4=CC=CC=C4)NC(=O)C5CCC(CC5)(F)F 63 471.281 34 3 0 Maraviroc_analogs | |
133688506 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(N1C2CC3CCC(C2)N3CC[C@H](C4=CC=CC=C4)NC(=O)C5CCC(CC5)(F)F)CO 83.3 529.323 38 1 0 Maraviroc_analogs | |
133688678 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 | |
90674929 5 5 2 223.041 223.628 C1=CC(=C(C(=C1C(CN)O)F)O)O.Cl C1=CC(=C(C(=C1C(CN)O)F)O)O.Cl 86.7 223.041 14 0 0 Dopamine_analogs | |
77328698 3 4 2 247.021 248.12 CC(CC1=CC(=C(C=C1)O)O)N.Br CC(CC1=CC(=C(C=C1)O)O)N.Br 66.5 247.021 13 0 0 Dopamine_analogs | |
71717902 4 4 2 171.082 171.188 C1=CC(=C(C=C1C(CN)O)O)O [3H][C@](CN)(C1=CC(=C(C=C1)O)O)O 86.7 171.082 12 1 1 Dopamine_analogs | |
71478441 4 5 2 249 250.092 C1=CC(=C(C=C1C(CN)O)O)O.Br C1=CC(=C(C=C1[C@H](CN)O)O)O.Br 86.7 249 13 1 0 Dopamine_analogs | |
45260399 4 4 2 219.046 219.64 C1=CC(=C(C=C1C(=CF)CN)O)O.Cl C1=CC(=C(C=C1/C(=C\F)/CN)O)O.Cl 66.5 219.046 14 0 0 Dopamine_analogs | |
44317479 3 3 4 243.126 243.306 C1=CC=C(C=C1)CC(CN)C2=CC(=C(C=C2)O)O C1=CC=C(C=C1)CC(CN)C2=CC(=C(C=C2)O)O 66.5 243.126 18 0 0 Dopamine_analogs | |
44299852 4 4 3 245.105 245.278 C1=CC(=CC=C1C2=C(C=CC(=C2O)O)CCN)O C1=CC(=CC=C1C2=C(C=CC(=C2O)O)CCN)O 86.7 245.105 18 0 0 Dopamine_analogs | |
44213376 4 3 2 185.085 185.198 CC(CN)C1=CC(=C(C=C1F)O)O CC(CN)C1=CC(=C(C=C1F)O)O 66.5 185.085 13 0 0 Dopamine_analogs | |
44213375 4 3 2 185.085 185.198 CC(CN)C1=C(C(=C(C=C1)O)O)F CC(CN)C1=C(C(=C(C=C1)O)O)F 66.5 185.085 13 0 0 Dopamine_analogs | |
13678304 3 3 3 229.11 229.279 C1=CC=C(C=C1)C2=C(C=CC(=C2O)O)CCN C1=CC=C(C=C1)C2=C(C=CC(=C2O)O)CCN 66.5 229.11 17 0 0 Dopamine_analogs | |
13538577 3 3 1 207.126 207.273 C1CCC2=CC(=C(C=C2C(C1)CN)O)O C1CCC2=CC(=C(C=C2C(C1)CN)O)O 66.5 207.126 15 0 0 Dopamine_analogs | |
13538575 3 3 1 207.126 207.273 C1CCC2=C(C=CC(=C2O)O)C(C1)CN C1CCC2=C(C=CC(=C2O)O)C(C1)CN 66.5 207.126 15 0 0 Dopamine_analogs | |
13538544 3 3 1 165.079 165.192 C1C(C2=CC(=C(C=C21)O)O)CN C1C(C2=CC(=C(C=C21)O)O)CN 66.5 165.079 12 0 0 Dopamine_analogs | |
13359061 3 4 1 227.071 227.688 C1CNCC=C1C2=CC(=C(C=C2)O)O.Cl C1CNCC=C1C2=CC(=C(C=C2)O)O.Cl 52.5 227.071 15 0 0 Dopamine_analogs | |
13343562 3 4 1 218.989 220.066 C1=CC(=C(C=C1CN)O)O.Br C1=CC(=C(C=C1CN)O)O.Br 66.5 218.989 11 0 0 Dopamine_analogs | |
12207256 3 3 2 157.095 157.197 C1=CC(=C(C=C1CCN)O)O [3H]C([3H])(CN)C1=CC(=C(C=C1)O)O 66.5 157.095 11 0 2 Dopamine_analogs | |
11019761 4 2 3 195.035 195.236 C1=CC(=C(C=C1CCN=C=S)O)O C1=CC(=C(C=C1CCN=C=S)O)O 84.9 195.035 13 0 0 Dopamine_analogs | |
3083915 4 5 2 205.051 205.638 C1=C(C=C(C(=C1O)O)O)CCN.Cl C1=C(C=C(C(=C1O)O)O)CCN.Cl 86.7 205.051 13 0 0 Dopamine_analogs | |
205951 4 3 2 171.07 171.171 C1=CC(=C(C(=C1CCN)F)O)O C1=CC(=C(C(=C1CCN)F)O)O 66.5 171.07 12 0 0 Dopamine_analogs | |
152427 3 2 3 181.11 181.235 CN(C)CCC1=CC(=C(C=C1)O)O CN(C)CCC1=CC(=C(C=C1)O)O 43.7 181.11 13 0 0 Dopamine_analogs | |
122237 4 3 2 171.07 171.171 C1=C(C(=CC(=C1O)O)F)CCN C1=C(C(=CC(=C1O)O)F)CCN 66.5 171.07 12 0 0 Dopamine_analogs | |
86470 3 4 3 203.071 203.666 CNCCC1=CC(=C(C=C1)O)O.Cl CNCCC1=CC(=C(C=C1)O)O.Cl 52.5 203.071 13 0 0 Dopamine_analogs | |
65340 3 4 2 189.056 189.639 C1=CC(=C(C=C1CCN)O)O.Cl C1=CC(=C(C=C1CCN)O)O.Cl 66.5 189.056 12 0 0 Dopamine_analogs | |
17005 3 3 2 167.095 167.208 CC(CC1=CC(=C(C=C1)O)O)N CC(CC1=CC(=C(C=C1)O)O)N 66.5 167.095 12 0 0 Dopamine_analogs | |
11492 2 2 2 137.084 137.182 C1=CC(=CC(=C1)O)CCN C1=CC(=CC(=C1)O)CCN 46.2 137.084 10 0 0 Dopamine_analogs | |
5923 4 5 2 205.051 205.638 C1=CC(=C(C=C1C(CN)O)O)O.Cl C1=CC(=C(C=C1C(CN)O)O)O.Cl 86.7 205.051 13 0 0 Dopamine_analogs | |
5814 4 4 2 169.074 169.18 C1=CC(=C(C=C1C(CN)O)O)O C1=CC(=C(C=C1[C@@H](CN)O)O)O 86.7 169.074 12 1 0 Dopamine_analogs | |
122179052 5 2 5 499.272 499.651 CC1=CC(=CC=C1)C(C2(CC34C=CC2(C5C36CCN(C4CC7=C6C(=C(C=C7)O)O5)CC8CC8)OC)C)O CC1=CC(=CC=C1)[C@H]([C@]2(C[C@@]34C=C[C@@]2([C@H]5[C@@]36CCN([C@@H]4CC7=C6C(=C(C=C7)O)O5)CC8CC8)OC)C)O 62.2 499.272 37 7 0 Morphine_analogs | |
122179051 5 2 5 499.272 499.651 CC1=CC=CC=C1C(C2(CC34C=CC2(C5C36CCN(C4CC7=C6C(=C(C=C7)O)O5)CC8CC8)OC)C)O CC1=CC=CC=C1[C@H]([C@]2(C[C@@]34C=C[C@@]2([C@H]5[C@@]36CCN([C@@H]4CC7=C6C(=C(C=C7)O)O5)CC8CC8)OC)C)O 62.2 499.272 37 7 0 Morphine_analogs | |
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90679051 4 2 3 389.199 389.495 CC(CC1=CC=CC=C1)N2CCC34C5C2CC6=C3C(=C(C=C6)O)OC4C(C=C5)O CC(CC1=CC=CC=C1)N2CC[C@]34[C@@H]5[C@H]2CC6=C3C(=C(C=C6)O)O[C@H]4[C@H](C=C5)O 52.9 389.199 29 5 0 Morphine_analogs | |
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90679049 4 2 1 351.183 351.446 C1CC=CC(C1)N2CCC34C5C2CC6=C3C(=C(C=C6)O)OC4C(C=C5)O C1CC=CC(C1)N2CC[C@]34[C@@H]5[C@H]2CC6=C3C(=C(C=C6)O)O[C@H]4[C@H](C=C5)O 52.9 351.183 26 5 0 Morphine_analogs | |
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90679047 4 2 1 339.183 339.435 C1CCC(C1)N2CCC34C5C2CC6=C3C(=C(C=C6)O)OC4C(C=C5)O C1CCC(C1)N2CC[C@]34[C@@H]5[C@H]2CC6=C3C(=C(C=C6)O)O[C@H]4[C@H](C=C5)O 52.9 339.183 25 5 0 Morphine_analogs | |
90679046 4 2 3 341.199 341.451 CCC(CC)N1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(C=C4)O CCC(CC)N1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3[C@H](C=C4)O 52.9 341.199 25 5 0 Morphine_analogs | |
90679045 4 2 3 341.199 341.451 CCCC(C)N1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(C=C4)O CCCC(C)N1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3[C@H](C=C4)O 52.9 341.199 25 5 0 Morphine_analogs | |
90679044 4 2 2 325.168 325.408 CC(C=C)N1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(C=C4)O C[C@@H](C=C)N1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3[C@H](C=C4)O 52.9 325.168 24 6 0 Morphine_analogs | |
90679043 4 2 2 325.168 325.408 CC(C=C)N1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(C=C4)O C[C@H](C=C)N1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3[C@H](C=C4)O 52.9 325.168 24 6 0 Morphine_analogs | |
90679042 4 2 2 327.183 327.424 CCC(C)N1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(C=C4)O CC[C@@H](C)N1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3[C@H](C=C4)O 52.9 327.183 24 6 0 Morphine_analogs | |
90679041 4 2 2 327.183 327.424 CCC(C)N1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(C=C4)O CC[C@H](C)N1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3[C@H](C=C4)O 52.9 327.183 24 6 0 Morphine_analogs | |
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44317245 4 2 4 203.062 203.256 C1CC(=O)N(C1C(=O)O)CCCS C1CC(=O)N([C@@H]1C(=O)O)CCCS 58.6 203.062 13 1 0 Captopril_analogs | |
44317203 5 2 3 231.057 231.266 CC(CS)C(=O)N1C(CCC1=O)C(=O)O C[C@H](CS)C(=O)N1[C@@H](CCC1=O)C(=O)O 75.7 231.057 15 2 0 Captopril_analogs | |
44317006 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 | |
43209800 4 1 4 245.109 245.337 CC(C)(C)SCC(=O)N1CCCC1C(=O)O CC(C)(C)SCC(=O)N1CCCC1C(=O)O 82.9 245.109 16 0 0 Captopril_analogs | |
42256403 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 | |
28777898 4 1 4 245.109 245.337 CC(C)(C)SCC(=O)N1CCCC1C(=O)O CC(C)(C)SCC(=O)N1CCC[C@H]1C(=O)O 82.9 245.109 16 1 0 Captopril_analogs | |
28777896 4 1 4 245.109 245.337 CC(C)(C)SCC(=O)N1CCCC1C(=O)O CC(C)(C)SCC(=O)N1CCC[C@@H]1C(=O)O 82.9 245.109 16 1 0 Captopril_analogs | |
28777893 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 | |
28777890 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 | |
21355178 4 1 4 231.093 231.31 CC(CSC)C(=O)N1CCCC1C(=O)O CC(CSC)C(=O)N1CCCC1C(=O)O 82.9 231.093 15 0 0 Captopril_analogs | |
21121673 4 1 4 231.093 231.31 CC(CSC)C(=O)N1CCCC1C(=O)O CC(CSC)C(=O)N1CCC[C@H]1C(=O)O 82.9 231.093 15 1 0 Captopril_analogs | |
21121149 6 1 4 246.067 246.281 CC(CSN=O)C(=O)N1CCCC1C(=O)O CC(CSN=O)C(=O)N1CCC[C@H]1C(=O)O 112 246.067 16 1 0 Captopril_analogs | |
18618353 4 2 1 189.046 189.229 CC(=O)N1CC(CC1C(=O)O)S CC(=O)N1CC(CC1C(=O)O)S 58.6 189.046 12 0 0 Captopril_analogs | |
18397288 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 | |
15324301 3 1 2 185.105 185.223 CC(C)C(=O)N1CCCC1C(=O)O CC(C)C(=O)N1CCCC1C(=O)O 57.6 185.105 13 0 0 Captopril_analogs | |
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 | |
10099576 6 3 13 572.269 572.677 CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)OC)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)O)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 | |
10076865 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(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 112 576.244 42 2 0 Atorvastatin_analogs | |
9851106 7 5 12 574.248 574.649 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 132 574.248 42 2 0 Atorvastatin_analogs | |
6577028 5 2 11 528.242 528.624 CC(C)C1=C(C(=C(N1CCC(CC(=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](CC(=O)OC)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4 80.6 528.242 39 1 0 Atorvastatin_analogs | |
6518176 6 3 12 543.242 543.635 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)C4=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)C4=CC=CC=C4 99.8 543.242 40 2 0 Atorvastatin_analogs | |
6483036 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 | |
6093359 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 | |
5107920 6 3 12 543.242 543.635 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)C4=CC=CC=C4 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)C4=CC=CC=C4 99.8 543.242 40 0 0 Atorvastatin_analogs | |
5107919 6 2 11 542.234 542.627 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)C4=CC=CC=C4 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)C4=CC=CC=C4 103 542.234 40 0 0 Atorvastatin_analogs | |
4636594 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(N1CCC(CC(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 0 0 Atorvastatin_analogs | |
4080467 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(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 78.8 654.347 48 0 0 Atorvastatin_analogs | |
3364535 7 5 12 574.248 574.649 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(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 132 574.248 42 0 0 Atorvastatin_analogs | |
1819112 5 2 11 528.242 528.624 CC(C)C1=C(C(=C(N1CCC(CC(=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](CC(=O)OC)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4 80.6 528.242 39 1 0 Atorvastatin_analogs | |
62976 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 | |
60823 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 | |
2250 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(N1CCC(CC(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 0 0 Atorvastatin_analogs | |
89448648 6 4 8 332.137 332.356 C1C=C(C2=CC=CC=C21)CC(C(=O)O)NC(=O)CCC(C(=O)O)N C1C=C(C2=CC=CC=C21)C[C@H](C(=O)O)NC(=O)CC[C@H](C(=O)O)N 130 332.137 24 2 0 Golotimod_analogs | |
73909517 5 3 9 320.137 320.345 COCCOCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O COCCOCC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O 101 320.137 23 1 0 Golotimod_analogs | |
53816531 4 3 8 304.142 304.346 CCCCOC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O CCCCOC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O 91.4 304.142 22 1 0 Golotimod_analogs | |
53264149 3 3 6 368.093 368.817 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)C=CC3=CC(=CC=C3)Cl C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)/C=C/C3=CC(=CC=C3)Cl 82.2 368.093 26 0 0 Golotimod_analogs | |
46737435 4 3 6 318.158 318.373 CC1=CC=CC2=C1NC=C2CC(C(=O)O)NC(=O)OC(C)(C)C CC1=CC=CC2=C1NC=C2CC(C(=O)O)NC(=O)OC(C)(C)C 91.4 318.158 23 0 0 Golotimod_analogs | |
45111885 4 3 6 352.122 352.365 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)C=CC3=CC(=CC=C3)F C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)NC(=O)/C=C/C3=CC(=CC=C3)F 82.2 352.122 26 1 0 Golotimod_analogs | |
45109977 4 3 6 352.122 352.365 C1=CC=C(C(=C1)C=CC(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)O)F C1=CC=C(C(=C1)/C=C/C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)O)F 82.2 352.122 26 1 0 Golotimod_analogs | |
44317007 4 4 5 278.073 278.326 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)CS C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)NC(=O)CS 83.2 278.073 19 1 0 Golotimod_analogs | |
44301550 4 4 7 334.135 334.434 CC(C)CC(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O)S CC(C)C[C@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)S 83.2 334.135 23 2 0 Golotimod_analogs | |
43209717 4 3 7 290.127 290.319 CCOCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O CCOCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O 91.4 290.127 21 0 0 Golotimod_analogs | |
40548875 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)C[C@@H](C(=O)O)NC(=O)NC3=CC(=CC=C3)Cl 94.2 357.088 25 1 0 Golotimod_analogs | |
40548873 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)C[C@@H](C(=O)O)NC(=O)NC3=CC=C(C=C3)Cl 94.2 357.088 25 1 0 Golotimod_analogs | |
39846734 3 3 6 334.132 334.375 C1=CC=C(C=C1)C=CC(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)O C1=CC=C(C=C1)/C=C/C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)O 82.2 334.132 25 1 0 Golotimod_analogs | |
29899872 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)C[C@@H](C(=O)O)NC(=O)C3=CC(=CC=C3)O 102 324.111 24 1 0 Golotimod_analogs | |
23910187 4 3 5 377.033 378.209 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)C3=CC(=NC(=C3)Cl)Cl C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)C3=CC(=NC(=C3)Cl)Cl 95.1 377.033 25 0 0 Golotimod_analogs | |
23598054 4 3 6 318.158 318.373 CC1=CC2=C(C=C1)C(=CN2)CC(C(=O)O)NC(=O)OC(C)(C)C CC1=CC2=C(C=C1)C(=CN2)CC(C(=O)O)NC(=O)OC(C)(C)C 91.4 318.158 23 0 0 Golotimod_analogs | |
23552857 3 3 7 336.147 336.391 C1=CC=C(C=C1)CCC(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)O C1=CC=C(C=C1)CCC(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)O 82.2 336.147 25 1 0 Golotimod_analogs | |
23450259 3 3 7 336.147 336.391 C1=CC=C(C=C1)CCC(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)O C1=CC=C(C=C1)CCC(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)O 82.2 336.147 25 0 0 Golotimod_analogs | |
23450251 4 3 5 262.095 262.265 COC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O COC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O 91.4 262.095 19 0 0 Golotimod_analogs | |
23340088 5 3 6 322.133 322.336 CC(C)(C)OC(=O)NC(CC1=CNC2=C1C=CC(=C2)F)C(=O)O CC(C)(C)OC(=O)NC(CC1=CNC2=C1C=CC(=C2)F)C(=O)O 91.4 322.133 23 0 0 Golotimod_analogs | |
22812332 5 3 6 322.133 322.336 CC(C)(C)OC(=O)NC(CC1=CNC2=C1C=CC(=C2)F)C(=O)O CC(C)(C)OC(=O)N[C@@H](CC1=CNC2=C1C=CC(=C2)F)C(=O)O 91.4 322.133 23 1 0 Golotimod_analogs | |
22812331 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)N[C@@H](CC1=CNC2=C1C=C(C=C2)Br)C(=O)O 91.4 382.053 23 1 0 Golotimod_analogs | |
22795311 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)C[C@@H](C(=O)O)NC(=O)C3=CC(=CC=C3)Cl 82.2 342.077 24 1 0 Golotimod_analogs | |
22607515 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)NC(CC1=CNC2=C1C=C(C=C2)O)C(=O)O 112 320.137 23 0 0 Golotimod_analogs | |
22309425 4 3 7 372.088 372.805 C1=CC=C(C=C1)COC(=O)NC(CC2=CNC3=C2C=CC(=C3)Cl)C(=O)O C1=CC=C(C=C1)COC(=O)NC(CC2=CNC3=C2C=CC(=C3)Cl)C(=O)O 91.4 372.088 26 0 0 Golotimod_analogs | |
22309424 4 3 7 372.088 372.805 C1=CC=C(C=C1)COC(=O)NC(CC2=CNC3=C2C=C(C=C3)Cl)C(=O)O C1=CC=C(C=C1)COC(=O)NC(CC2=CNC3=C2C=C(C=C3)Cl)C(=O)O 91.4 372.088 26 0 0 Golotimod_analogs | |
22309422 5 3 7 356.117 356.353 C1=CC=C(C=C1)COC(=O)NC(CC2=CNC3=C2C(=CC=C3)F)C(=O)O C1=CC=C(C=C1)COC(=O)NC(CC2=CNC3=C2C(=CC=C3)F)C(=O)O 91.4 356.117 26 0 0 Golotimod_analogs | |
22309421 5 3 7 356.117 356.353 C1=CC=C(C=C1)COC(=O)NC(CC2=CNC3=C2C=CC(=C3)F)C(=O)O C1=CC=C(C=C1)COC(=O)NC(CC2=CNC3=C2C=CC(=C3)F)C(=O)O 91.4 356.117 26 0 0 Golotimod_analogs | |
22309414 5 3 7 334.153 334.372 CC(C)(C)OC(=O)NC(CC1=CNC2=C1C=CC=C2OC)C(=O)O CC(C)(C)OC(=O)NC(CC1=CNC2=C1C=CC=C2OC)C(=O)O 101 334.153 24 0 0 Golotimod_analogs | |
22309413 5 3 7 334.153 334.372 CC(C)(C)OC(=O)NC(CC1=CNC2=C1C=CC(=C2)OC)C(=O)O CC(C)(C)OC(=O)NC(CC1=CNC2=C1C=CC(=C2)OC)C(=O)O 101 334.153 24 0 0 Golotimod_analogs | |
22309412 4 3 6 338.103 338.788 CC(C)(C)OC(=O)NC(CC1=CNC2=C1C=CC(=C2)Cl)C(=O)O CC(C)(C)OC(=O)NC(CC1=CNC2=C1C=CC(=C2)Cl)C(=O)O 91.4 338.103 23 0 0 Golotimod_analogs | |
22309411 4 3 6 338.103 338.788 CC(C)(C)OC(=O)NC(CC1=CNC2=C1C=C(C=C2)Cl)C(=O)O CC(C)(C)OC(=O)NC(CC1=CNC2=C1C=C(C=C2)Cl)C(=O)O 91.4 338.103 23 0 0 Golotimod_analogs | |
22309409 5 3 6 322.133 322.336 CC(C)(C)OC(=O)NC(CC1=CNC2=C1C(=CC=C2)F)C(=O)O CC(C)(C)OC(=O)NC(CC1=CNC2=C1C(=CC=C2)F)C(=O)O 91.4 322.133 23 0 0 Golotimod_analogs | |
21389298 3 3 5 342.077 342.779 C1=CC=C(C=C1)C(=O)NC(CC2=CNC3=C2C=CC(=C3)Cl)C(=O)O C1=CC=C(C=C1)C(=O)NC(CC2=CNC3=C2C=CC(=C3)Cl)C(=O)O 82.2 342.077 24 0 0 Golotimod_analogs | |
21140869 5 3 7 332.137 332.356 CC(C)(C)OC(=O)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O CC(C)(C)OC(=O)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O 109 332.137 24 1 0 Golotimod_analogs | |
20205931 4 4 5 324.111 324.336 C1=CC=C(C=C1)C(=O)NC(CC2=CNC3=C2C=C(C=C3)O)C(=O)O C1=CC=C(C=C1)C(=O)NC(CC2=CNC3=C2C=C(C=C3)O)C(=O)O 102 324.111 24 0 0 Golotimod_analogs | |
19612206 5 3 7 356.117 356.353 C1=CC=C(C=C1)COC(=O)NC(CC2=CNC3=C2C=C(C=C3)F)C(=O)O C1=CC=C(C=C1)COC(=O)NC(CC2=CNC3=C2C=C(C=C3)F)C(=O)O 91.4 356.117 26 0 0 Golotimod_analogs | |
19428321 4 3 8 304.142 304.346 CCCCOC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O CCCCOC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O 91.4 304.142 22 0 0 Golotimod_analogs | |
19176596 4 3 8 378.158 378.428 CCOC1=CC=C(C=C1)C=CC(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)O CCOC1=CC=C(C=C1)/C=C/C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)O 91.4 378.158 28 0 0 Golotimod_analogs | |
18798170 3 3 5 258.1 258.277 C=CC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O C=CC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O 82.2 258.1 19 0 0 Golotimod_analogs | |
18798153 3 3 5 272.116 272.304 CC(=C)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O CC(=C)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O 82.2 272.116 20 0 0 Golotimod_analogs | |
18795429 4 4 6 317.138 317.345 CC(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)C CC(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)C 111 317.138 23 0 0 Golotimod_analogs | |
17559594 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)NC(CC2=CNC3=CC=CC=C32)C(=O)O)O 102 352.142 26 0 0 Golotimod_analogs | |
16778028 4 3 5 298.095 298.298 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)C3=COC=C3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)C3=COC=C3 95.3 298.095 22 0 0 Golotimod_analogs | |
16777986 4 3 5 326.107 326.327 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)C3=CC(=CC=C3)F C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)C3=CC(=CC=C3)F 82.2 326.107 24 0 0 Golotimod_analogs | |
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 | |
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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 | |
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90394028 7 3 2 478.25 478.648 CC1CCCC2(C(O2)CC(NC(=O)CC(CC(=O)C(C1O)C)O)C(=CC3=CSC(=N3)C)C)C C[C@H]1CCC[C@@]2([C@@H](O2)C[C@H](NC(=O)C[C@@H](CC(=O)[C@@H]([C@H]1O)C)O)/C(=C/C3=CSC(=N3)C)/C)C 140 478.25 33 7 0 Lxabepilone_analogs | |
89012858 7 3 2 492.266 492.675 CC1CCCC2C(O2)CC(NC(=O)CC(C(C(=O)C(C1O)C)(C)C)O)C(=CC3=CSC(=N3)C)C CC1CCC[C@@H]2C(O2)C[C@H](NC(=O)CC(C(C(=O)C([C@H]1O)C)(C)C)O)/C(=C/C3=CSC(=N3)C)/C 140 492.266 34 3 0 Lxabepilone_analogs | |
88941986 8 3 14 494.281 494.691 CC1=NC(=CS1)C=C(C)C(C2C(O2)(C)CCCC(C)C(C(C)C(=O)C(C)(C)C(CC=O)O)O)N CC1=NC(=CS1)/C=C(\C)/C(C2C(O2)(C)CCCC(C)C(C(C)C(=O)C(C)(C)C(CC=O)O)O)N 154 494.281 34 0 0 Lxabepilone_analogs | |
88874101 7 3 2 492.266 492.675 CC1CCCC2C(O2)CC(NC(=O)CC(C(C(=O)C(C1O)C)(C)C)O)C(=CC3=CSC(=N3)C)C CC1CCC[C@@H]2[C@@H](O2)C[C@H](NC(=O)CC(C(C(=O)C([C@H]1O)C)(C)C)O)/C(=C/C3=CSC(=N3)C)/C 140 492.266 34 4 0 Lxabepilone_analogs | |
88872185 7 3 2 492.266 492.675 CC1CCCC2C(O2)CC(NC(=O)CC(C(C(=O)C(C1O)C)(C)C)O)C(=CC3=CSC(=N3)C)C C[C@H]1CCC[C@@H]2[C@@H](O2)CC(NC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C3=CSC(=N3)C)/C 140 492.266 34 6 0 Lxabepilone_analogs | |
88872184 8 4 14 496.297 496.707 CC(CCCC1(C(O1)CC(C(=CC2=CSC(=N2)CO)C)N)C)C(C(C)C(=O)C(C)(C)C(C)O)O C[C@@H](CCC[C@@]1([C@@H](O1)CC(/C(=C/C2=CSC(=N2)CO)/C)N)C)[C@@H]([C@@H](C)C(=O)C(C)(C)[C@H](C)O)O 157 496.297 34 6 0 Lxabepilone_analogs | |
87867738 6 3 2 488.271 488.687 CC1CC=CC(=CC(CNC(=O)CC(C(C(=O)C(C1O)C)(C)C)O)C(=CC2=CSC(=N2)C)C)C C[C@H]1C/C=C/C(=C\[C@H](CNC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C2=CSC(=N2)C)/C)/C 128 488.271 34 5 0 Lxabepilone_analogs | |
87507090 7 3 2 492.266 492.675 CC1CCCC2C(O2)CC(NC(=O)CC(C(C(=O)C(C1O)C)(C)C)O)C(=CC3=CSC(=N3)C)C C[C@H]1CCC[C@@H]2[C@@H](O2)C[C@H](NC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)C(=CC3=CSC(=N3)C)C 140 492.266 34 7 0 Lxabepilone_analogs | |
87251697 7 3 2 492.266 492.675 CC1CCCC2C(O2)(C(C(NC(=O)CCC(C(=O)C(C1)C)(C)C)C(=CC3=CSC(=N3)C)C)O)O CC1CCCC2C(O2)(C(C(NC(=O)CCC(C(=O)C(C1)C)(C)C)C(=CC3=CSC(=N3)C)C)O)O 140 492.266 34 0 0 Lxabepilone_analogs | |
86300432 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 C[C@@H]1CCC/C=C/CC(N(C(=O)C[C@@H](C(C(=O)[C@H]([C@@H]1O)C)(C)C)O)C)/C(=C/C2=CSC(=N2)C)/C 119 490.287 34 4 0 Lxabepilone_analogs | |
86300286 6 3 2 490.287 490.703 CC1CCCC(=CCC(NC(=O)CC(C(C(=O)C(C1O)C)(C)C)O)C(=CC2=CSC(=N2)C)C)C C[C@@H]1CCC/C(=C\CC(NC(=O)C[C@@H](C(C(=O)[C@H]([C@@H]1O)C)(C)C)O)/C(=C/C2=CSC(=N2)C)/C)/C 128 490.287 34 4 0 Lxabepilone_analogs | |
86300285 6 3 2 476.271 476.676 CC1CCCC=CCC(NC(=O)CC(C(C(=O)C(C1O)C)(C)C)O)C(=CC2=CSC(=N2)C)C C[C@@H]1CCC/C=C/CC(NC(=O)C[C@@H](C(C(=O)[C@H]([C@@H]1O)C)(C)C)O)/C(=C/C2=CSC(=N2)C)/C 128 476.271 33 4 0 Lxabepilone_analogs | |
86300282 7 3 2 492.266 492.675 CC1CCCC2C(O2)CC(NC(=O)CC(C(C(=O)C(C1O)C)(C)C)O)C(=CC3=CSC(=N3)C)C C[C@@H]1CCC[C@H]2[C@@H](O2)C[C@@H](NC(=O)C[C@H](C(C(=O)[C@H]([C@@H]1O)C)(C)C)O)/C(=C/C3=CSC(=N3)C)/C 140 492.266 34 7 0 Lxabepilone_analogs | |
76748335 6 3 3 490.287 490.703 CC1CCCC(=CC(NC(=O)CC(C(C(=O)C(C1O)C)(C)C)O)CC(=CC2=CSC(=N2)C)C)C CC1CCCC(=CC(NC(=O)CC(C(C(=O)C(C1O)C)(C)C)O)CC(=CC2=CSC(=N2)C)C)C 128 490.287 34 0 0 Lxabepilone_analogs | |
74956322 7 3 2 492.266 492.675 CC1CCCC2(C(O2)C(NC(=O)CC(C(C(=O)C(C1O)C)(C)C)O)C(=CC3=CSC(=N3)C)C)C CC1CCCC2(C(O2)C(NC(=O)CC(C(C(=O)C(C1O)C)(C)C)O)C(=CC3=CSC(=N3)C)C)C 140 492.266 34 0 0 Lxabepilone_analogs | |
74956321 6 3 2 476.271 476.676 CC1CCCC(=CC(NC(=O)CC(C(C(=O)C(C1O)C)(C)C)O)C(=CC2=CSC(=N2)C)C)C CC1CCCC(=CC(NC(=O)CC(C(C(=O)C(C1O)C)(C)C)O)C(=CC2=CSC(=N2)C)C)C 128 476.271 33 0 0 Lxabepilone_analogs | |
73771587 6 3 2 476.271 476.676 CC1CCCC=CCC(NC(=O)CC(C(C(=O)C(C1O)C)(C)C)O)C(=CC2=CSC(=N2)C)C CC1CCCC=CCC(NC(=O)CC(C(C(=O)C(C1O)C)(C)C)O)C(=CC2=CSC(=N2)C)C 128 476.271 33 0 0 Lxabepilone_analogs | |
71135730 6 3 2 460.24 460.633 CC1C(C2CCCC=CCC(NC(=O)CC(C(C2)(C1=O)C)O)C(=CC3=CSC(=N3)C)C)O C[C@@H]1[C@H]([C@@H]2CCC/C=C\C[C@H](NC(=O)C[C@@H]([C@@](C2)(C1=O)C)O)/C(=C/C3=CSC(=N3)C)/C)O 128 460.24 32 6 0 Lxabepilone_analogs | |
71135729 6 3 2 460.24 460.633 CC1C(C2CCCC=CCC(NC(=O)CC(C(C2)(C1=O)C)O)C(=CC3=CSC(=N3)C)C)O C[C@H]1[C@@H]([C@@H]2CCC/C=C\C[C@H](NC(=O)C[C@@H]([C@@](C2)(C1=O)C)O)/C(=C/C3=CSC(=N3)C)/C)O 128 460.24 32 6 0 Lxabepilone_analogs | |
71127879 6 3 2 474.255 474.66 CC1C(C2CCCC=C(CC(NC(=O)CC(C(C2)(C1=O)C)O)C(=CC3=CSC(=N3)C)C)C)O C[C@H]1[C@@H]([C@@H]2CCC/C=C(\C[C@H](NC(=O)C[C@@H]([C@@](C2)(C1=O)C)O)/C(=C/C3=CSC(=N3)C)/C)/C)O 128 474.255 33 6 0 Lxabepilone_analogs | |
71127878 6 3 2 474.255 474.66 CC1C(C2CCCC(=CCC(NC(=O)CC(C(C2)(C1=O)C)O)C(=CC3=CSC(=N3)C)C)C)O C[C@H]1[C@@H]([C@@H]2CCC/C(=C\C[C@H](NC(=O)C[C@@H]([C@@](C2)(C1=O)C)O)/C(=C/C3=CSC(=N3)C)/C)/C)O 128 474.255 33 6 0 Lxabepilone_analogs | |
71127877 6 3 2 474.255 474.66 CC1C(C2CCCC=C(CC(NC(=O)CC(C(C2)(C1=O)C)O)C(=CC3=CSC(=N3)C)C)C)O C[C@@H]1[C@H]([C@@H]2CCC/C=C(\C[C@H](NC(=O)C[C@@H]([C@@](C2)(C1=O)C)O)/C(=C/C3=CSC(=N3)C)/C)/C)O 128 474.255 33 6 0 Lxabepilone_analogs | |
71127876 6 3 2 474.255 474.66 CC1C(C2CCCC(=CCC(NC(=O)CC(C(C2)(C1=O)C)O)C(=CC3=CSC(=N3)C)C)C)O C[C@@H]1[C@H]([C@@H]2CCC/C(=C\C[C@H](NC(=O)C[C@@H]([C@@](C2)(C1=O)C)O)/C(=C/C3=CSC(=N3)C)/C)/C)O 128 474.255 33 6 0 Lxabepilone_analogs | |
71127689 6 3 2 490.287 490.703 CC1CCCC=C(CC(NC(=O)CC(C(C(=O)C(C1O)C)(C)C)O)C(=CC2=CSC(=N2)C)C)C C[C@H]1CCC/C=C(\C[C@H](NC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C2=CSC(=N2)C)/C)/C 128 490.287 34 5 0 Lxabepilone_analogs | |
71127688 6 3 2 490.287 490.703 CC1CCCC(=CCC(NC(=O)CC(C(C(=O)C(C1O)C)(C)C)O)C(=CC2=CSC(=N2)C)C)C C[C@H]1CCC/C(=C\C[C@H](NC(=O)C[C@@H](C(C(=O)[C@H]([C@@H]1O)C)(C)C)O)/C(=C/C2=CSC(=N2)C)/C)/C 128 490.287 34 5 0 Lxabepilone_analogs | |
71127687 6 3 2 490.287 490.703 CC1CCCC=C(CC(NC(=O)CC(C(C(=O)C(C1O)C)(C)C)O)C(=CC2=CSC(=N2)C)C)C C[C@H]1CCC/C=C(\C[C@H](NC(=O)C[C@@H](C(C(=O)[C@H]([C@@H]1O)C)(C)C)O)/C(=C/C2=CSC(=N2)C)/C)/C 128 490.287 34 5 0 Lxabepilone_analogs | |
71127673 6 3 2 476.271 476.676 CC1CCCC=CCC(NC(=O)CC(C(C(=O)C(C1O)C)(C)C)O)C(=CC2=CSC(=N2)C)C C[C@H]1CCC/C=C\C[C@H](NC(=O)C[C@@H](C(C(=O)[C@H]([C@@H]1O)C)(C)C)O)/C(=C/C2=CSC(=N2)C)/C 128 476.271 33 5 0 Lxabepilone_analogs | |
70648156 6 3 2 476.271 476.676 CC1CCCC=CCC(NC(=O)CC(C(C(=O)C(C1O)C)(C)C)O)C(=CC2=CSC(=N2)C)C CC1CCC/C=C/C[C@H](NC(=O)CC(C(C(=O)C([C@H]1O)C)(C)C)O)/C(=C/C2=CSC(=N2)C)/C 128 476.271 33 2 0 Lxabepilone_analogs | |
70647996 6 3 2 490.287 490.703 CC1CCCC(=CCC(NC(=O)CC(C(C(=O)C(C1O)C)(C)C)O)C(=CC2=CSC(=N2)C)C)C CC1CCC/C(=C\C[C@H](NC(=O)CC(C(C(=O)C([C@H]1O)C)(C)C)O)/C(=C/C2=CSC(=N2)C)/C)/C 128 490.287 34 2 0 Lxabepilone_analogs | |
70002929 6 3 2 490.287 490.703 CC1CCCC(=CCC(NC(=O)CC(C(C(=O)C(C1O)C)(C)C)O)C(=CC2=CSC(=N2)C)C)C C[C@@H]1[C@H](C(CCC/C(=C\CC(NC(=O)C[C@@H](C(C1=O)(C)C)O)/C(=C/C2=CSC(=N2)C)/C)/C)C)O 128 490.287 34 3 0 Lxabepilone_analogs | |
69747719 6 3 2 488.271 488.687 CC1CC=CC(=CC(CNC(=O)CC(C(C(=O)C(C1O)C)(C)C)O)C(=CC2=CSC(=N2)C)C)C C[C@H]1C/C=C\C(=C\C(CNC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)C(=CC2=CSC(=N2)C)C)\C 128 488.271 34 4 0 Lxabepilone_analogs | |
69507303 6 3 2 488.271 488.687 CC1CC=CC(=CC(CNC(=O)CC(C(C(=O)C(C1O)C)(C)C)O)C(=CC2=CSC(=N2)C)C)C C[C@H]1CC=CC(=C[C@H](CNC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)C(=CC2=CSC(=N2)C)C)C 128 488.271 34 5 0 Lxabepilone_analogs | |
69507301 6 3 2 488.271 488.687 CC1CC=CC(=CC(CNC(=O)CC(C(C(=O)C(C1O)C)(C)C)O)C(=CC2=CSC(=N2)C)C)C C[C@H]1C/C=C\C(=C\[C@H](CNC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)C(=CC2=CSC(=N2)C)C)\C 128 488.271 34 5 0 Lxabepilone_analogs | |
69507299 6 3 2 488.271 488.687 CC1CC=CC(=CC(CNC(=O)CC(C(C(=O)C(C1O)C)(C)C)O)C(=CC2=CSC(=N2)C)C)C C[C@H]1C/C=C/C(=C/[C@H](CNC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C2=CSC(=N2)C)/C)/C 128 488.271 34 5 0 Lxabepilone_analogs | |
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 | |
69029908 6 2 2 499.287 499.714 CC1CCCC(=CCC(NC(=O)CC(C(C(=O)C(C1O)C)(C)C)C#N)C(=CC2=CSC(=N2)C)C)C CC1CCCC(=CCC(NC(=O)CC(C(C(=O)C(C1O)C)(C)C)C#N)C(=CC2=CSC(=N2)C)C)C 131 499.287 35 0 0 Lxabepilone_analogs | |
69029907 6 2 2 499.287 499.714 CC1CCCC(=CCC(NC(=O)CC(C(C(=O)C(C1O)C)(C)C)C#N)C(=CC2=CSC(=N2)C)C)C CC1CCC/C(=C\CC(NC(=O)CC(C(C(=O)C(C1O)C)(C)C)C#N)C(=CC2=CSC(=N2)C)C)/C 131 499.287 35 0 0 Lxabepilone_analogs | |
69029906 6 2 2 499.287 499.714 CC1CCCC(=CCC(NC(=O)CC(C(C(=O)C(C1O)C)(C)C)C#N)C(=CC2=CSC(=N2)C)C)C CC1CCC/C(=C/CC(NC(=O)CC(C(C(=O)C(C1O)C)(C)C)C#N)/C(=C/C2=CSC(=N2)C)/C)/C 131 499.287 35 0 0 Lxabepilone_analogs | |
68646589 6 3 2 476.271 476.676 CC1CCCC=CCC(NC(=O)CC(C(C(=O)C(C1O)C)(C)C)O)C(=CC2=CSC(=N2)C)C C[C@H]1CCC/C=C/CC(NC(=O)C[C@@H](C(C(=O)[C@@H]([C@@H]1O)C)(C)C)O)/C(=C/C2=CSC(=N2)C)/C 128 476.271 33 4 0 Lxabepilone_analogs | |
68541164 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 C[C@H]1CCC/C=C/CC(N(C(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)C)/C(=C/C2=CSC(=N2)C)/C 119 490.287 34 4 0 Lxabepilone_analogs | |
60077806 6 2 2 499.287 499.714 CC1CCCC(=CCC(NC(=O)CC(C(C(=O)C(C1O)C)(C)C)C#N)C(=CC2=CSC(=N2)C)C)C C[C@H]1CCC/C(=C\C[C@H](NC(=O)CC(C(C(=O)[C@@H]([C@H]1O)C)(C)C)C#N)/C(=C/C2=CSC(=N2)C)/C)/C 131 499.287 35 4 0 Lxabepilone_analogs | |
59990593 6 3 2 490.287 490.703 CC1CCCC(=CCC(NC(=O)CC(C(C(=O)C(C1O)C)(C)C)O)C(=CC2=CSC(=N2)C)C)C C[C@H]1CCC/C(=C\CC(NC(=O)CC(C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C2=CSC(=N2)C)/C)/C 128 490.287 34 3 0 Lxabepilone_analogs | |
59973998 6 3 2 490.287 490.703 CC1CCCC(=CCC(NC(=O)CC(C(C(=O)C(C1O)C)(C)C)O)C(=CC2=CSC(=N2)C)C)C CC1CCC/C(=C\CC(NC(=O)CC(C(C(=O)C(C1O)C)(C)C)O)/C(=C/C2=CSC(=N2)C)/C)/C 128 490.287 34 0 0 Lxabepilone_analogs | |
59922972 6 3 2 488.271 488.687 CC1CC=CC(=CCC(NC(=O)CC(C(C(=O)C(C1O)C)(C)C)O)C(=CC2=CSC(=N2)C)C)C C[C@H]1C/C=C/C(=C\C[C@H](NC(=O)C[C@@H](C(C(=O)[C@@H](C1O)C)(C)C)O)/C(=C/C2=CSC(=N2)C)/C)/C 128 488.271 34 4 0 Lxabepilone_analogs | |
59550304 7 3 2 492.266 492.675 CC1CCCC2C(O2)CC(NC(=O)CC(C(C(=O)C(C1O)C)(C)C)O)C(=CC3=CSC(=N3)C)C C[C@H]1CCCC2[C@@H](O2)C[C@H](NC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C3=CSC(=N3)C)/C 140 492.266 34 6 0 Lxabepilone_analogs | |
59105065 6 2 2 499.287 499.714 CC1CCCC(=CCC(NC(=O)CC(C(C(=O)C(C1O)C)(C)C)C#N)C(=CC2=CSC(=N2)C)C)C C[C@H]1CCC/C(=C\CC(NC(=O)CC(C(C(=O)[C@@H]([C@H]1O)C)(C)C)C#N)/C(=C/C2=CSC(=N2)C)/C)/C 131 499.287 35 3 0 Lxabepilone_analogs | |
59084221 7 3 2 492.266 492.675 CC1CCCC2C(O2)CC(NC(=O)CC(C(C(=O)C(C1O)C)(C)C)O)C(=CC3=CSC(=N3)C)C C[C@H]1CCC[C@@H]2C(O2)CC(NC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C3=CSC(=N3)C)/C 140 492.266 34 5 0 Lxabepilone_analogs | |
59084217 6 3 2 490.287 490.703 CC1CCCC(=CCC(NC(=O)CC(C(C(=O)C(C1O)C)(C)C)O)C(=CC2=CSC(=N2)C)C)C C[C@H]1CCC/C(=C\CC(NC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C2=CSC(=N2)C)/C)/C 128 490.287 34 4 0 Lxabepilone_analogs | |
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71459824 12 3 11 874.339 875.069 CC1=C(C=CC2=C1N=C(C=C2OC3CC4C(=O)NC5(CC5C=CCCCCCC(C(=O)N4C3)NC(=O)C6(CCC6)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(CCC6)OC)C(=O)NS(=O)(=O)C7CC7)C8=NC(=CS8)C9CC9)OC 232 874.339 61 5 0 Simeprevir_analogs | |
71457912 12 3 10 832.292 832.988 CC1=C(C=CC2=C1N=C(C=C2OC3CC4C(=O)NC5(CC5C=CCCCCCC(C(=O)N4C3)NC(=O)C(=O)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)C(=O)C)C(=O)NS(=O)(=O)C6CC6)C7=NC(=CS7)C8CC8)OC 240 832.292 58 5 0 Simeprevir_analogs | |
71457911 11 2 9 830.313 831.016 CC1=C(C=CC2=C1N=C(C=C2OC3CC4C(=O)NC5(CC5C=CCCCCCC(C(=O)N4C3)N6CCCC6=O)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)N6CCCC6=O)C(=O)NS(=O)(=O)C7CC7)C8=NC(=CS8)C9CC9)OC 214 830.313 58 5 0 Simeprevir_analogs | |
71456107 12 2 9 832.292 832.988 CC1=C(C=CC2=C1N=C(C=C2OC3CC4C(=O)NC5(CC5C=CCCCCCC(C(=O)N4C3)N6CCOC6=O)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)N6CCOC6=O)C(=O)NS(=O)(=O)C7CC7)C8=NC(=CS8)C9CC9)OC 223 832.292 58 5 0 Simeprevir_analogs | |
71454363 12 3 9 901.35 902.095 CC1=C(C=CC2=C1N=C(C=C2OC3CC4C(=O)NC5(CC5C=CCCCCCC(C(=O)N4C3)NC(=O)C(=O)N6CCCCC6)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)N6CCCCC6)C(=O)NS(=O)(=O)C7CC7)C8=NC(=CS8)C9CC9)OC 243 901.35 63 5 0 Simeprevir_analogs | |
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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71450768 12 4 12 885.367 886.1 CC1=C(C=CC2=C1N=C(C=C2OC3CC4C(=O)NC5(CC5C=CCCCCCC(C(=O)N4C3)N=C(NC#N)NC(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)N=C(NC#N)NC(C)(C)C)C(=O)NS(=O)(=O)C6CC6)C7=NC(=CS7)C8CC8)OC 254 885.367 62 5 0 Simeprevir_analogs | |
70695956 12 2 10 876.355 877.085 CC1=C(C=CC2=C1N=C(C=C2OC3CC4C(=O)NC5(CC5C=CCCCCCC(C(=O)N4C3)OC(=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\CCCCCC(C(=O)N4C3)OC(=O)N6CCCCC6)C(=O)NS(=O)(=O)C7CC7)C8=NC(=CS8)C(C)C)OC 223 876.355 61 4 0 Simeprevir_analogs | |
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 | |
70689637 11 2 10 793.318 793.995 CCOC1CCCCCC=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 CCOC1CCCCC/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 203 793.318 55 4 0 Simeprevir_analogs | |
70681246 11 3 8 765.287 765.941 CC1=C(C=CC2=C1N=C(C=C2OC3CC4C(=O)NC5(CC5C=CCCCCCC(C(=O)N4C3)O)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)O)C(=O)NS(=O)(=O)C6CC6)C7=NC(=CS7)C(C)C)OC 214 765.287 53 4 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 | |
66908316 10 2 8 783.253 784.384 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)C7(CC7)C)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)C7(CC7)C)C 194 783.253 53 5 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 | |
57388007 11 3 10 849.355 850.063 CCN(C)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(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)C(C)C)C(=O)NS(=O)(=O)C7CC7 226 849.355 59 5 0 Simeprevir_analogs | |
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 | |
57384240 11 3 10 861.355 862.074 CC1=C(C=CC2=C1N=C(C=C2OC3CC4C(=O)NC5(CC5C=CCCCCCC(C(=O)N4C3)NC(=O)N(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(=O)NS(=O)(=O)C6CC6)C7=NC(=CS7)C8CC8)OC 226 861.355 60 5 0 Simeprevir_analogs | |
56951053 10 2 12 749.292 749.942 CC1=C(C=CC2=C1N=C(C=C2OC3CC(N4C3CCC(C4=O)C(C)C)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]3CC[C@@H](C4=O)C(C)C)C(=O)N[C@@]5(C[C@H]5C=C)C(=O)NS(=O)(=O)C6CC6)C7=NC(=CS7)C(C)C)OC 194 749.292 52 6 0 Simeprevir_analogs | |
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 | |
46870214 11 3 9 901.387 902.139 CC1=C(C=CC2=C1N=C(C=C2OC3CC4C(=O)NC5(CC5C=CCCCCCC(C(=O)N4C3)NC(=O)N6CC7CCCC7C6)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)N6CC7CCCC7C6)C(=O)NS(=O)(=O)C8CC8)C9=NC(=CS9)C(C)C)OC 226 901.387 63 5 0 Simeprevir_analogs | |
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 | |
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122296057 6 3 6 410.186 410.481 CC1=CC=C(C=C1)NC2=NC(=CC(=N2)NC3=CC=C(C=C3)NC(=O)C4=CC=CC=N4)C CC1=CC=C(C=C1)NC2=NC(=CC(=N2)NC3=CC=C(C=C3)NC(=O)C4=CC=CC=N4)C 91.8 410.186 31 0 0 Gleevec_analogs | |
122286685 6 3 6 410.186 410.481 CC1=CC=C(C=C1)NC2=NC(=NC(=C2)C)NC3=CC=C(C=C3)NC(=O)C4=CC=CC=N4 CC1=CC=C(C=C1)NC2=NC(=NC(=C2)C)NC3=CC=C(C=C3)NC(=O)C4=CC=CC=N4 91.8 410.186 31 0 0 Gleevec_analogs | |
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121112849 6 1 4 374.186 374.448 CC1=CC=C(C=C1)C(=O)NC2=CN=C(N=C2)N3CCN(CC3)C4=CC=CC=N4 CC1=CC=C(C=C1)C(=O)NC2=CN=C(N=C2)N3CCN(CC3)C4=CC=CC=N4 74.2 374.186 28 0 0 Gleevec_analogs | |
121112846 6 1 4 360.17 360.421 C1CN(CCN1C2=CC=CC=N2)C3=NC=C(C=N3)NC(=O)C4=CC=CC=C4 C1CN(CCN1C2=CC=CC=N2)C3=NC=C(C=N3)NC(=O)C4=CC=CC=C4 74.2 360.17 27 0 0 Gleevec_analogs | |
119061895 5 1 3 373.19 373.46 CC1=NC(=NC(=C1)C2=CC=C(C=C2)C(=O)N3CCCCC3C4=CN=CC=C4)N CC1=NC(=NC(=C1)C2=CC=C(C=C2)C(=O)N3CCCCC3C4=CN=CC=C4)N 85 373.19 28 0 0 Gleevec_analogs | |
119061050 6 2 4 388.201 388.475 CC1=C(C=CC(=N1)N)C2=CC=C(C=C2)C(=O)NC3CCCN(C3)C4=NC=CC=N4 CC1=C(C=CC(=N1)N)C2=CC=C(C=C2)C(=O)NC3CCCN(C3)C4=NC=CC=N4 97 388.201 29 0 0 Gleevec_analogs | |
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113029626 6 1 4 374.186 374.448 CC1=CC=C(C=C1)C(=O)NC2=NC=C(C=C2)N3CCN(CC3)C4=NC=CC=N4 CC1=CC=C(C=C1)C(=O)NC2=NC=C(C=C2)N3CCN(CC3)C4=NC=CC=N4 74.2 374.186 28 0 0 Gleevec_analogs | |
113014535 6 1 4 374.186 374.448 CC1=CC=C(C=C1)C(=O)NC2=CN=C(C=C2)N3CCN(CC3)C4=NC=CC=N4 CC1=CC=C(C=C1)C(=O)NC2=CN=C(C=C2)N3CCN(CC3)C4=NC=CC=N4 74.2 374.186 28 0 0 Gleevec_analogs | |
113014532 6 1 4 360.17 360.421 C1CN(CCN1C2=NC=C(C=C2)NC(=O)C3=CC=CC=C3)C4=NC=CC=N4 C1CN(CCN1C2=NC=C(C=C2)NC(=O)C3=CC=CC=C3)C4=NC=CC=N4 74.2 360.17 27 0 0 Gleevec_analogs | |
112984675 5 1 4 373.19 373.46 CC1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)N3CCN(CC3)C4=NC=CC=N4 CC1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)N3CCN(CC3)C4=NC=CC=N4 61.4 373.19 28 0 0 Gleevec_analogs | |
110267415 6 2 5 430.212 430.512 CC1=CN=C(C=C1)NC2=NC=CC(=N2)C3CCCN(C3)C(=O)C4=CC=C(C=C4)NC(=O)C CC1=CN=C(C=C1)NC2=NC=CC(=N2)C3CCCN(C3)C(=O)C4=CC=C(C=C4)NC(=O)C 100 430.212 32 0 0 Gleevec_analogs | |
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109353115 6 1 4 388.201 388.475 CC1=CC(=C(C=C1)C)NC(=O)C2=CC(=NC=N2)N3CCN(CC3)C4=CC=CC=N4 CC1=CC(=C(C=C1)C)NC(=O)C2=CC(=NC=N2)N3CCN(CC3)C4=CC=CC=N4 74.2 388.201 29 0 0 Gleevec_analogs | |
109353111 6 1 4 374.186 374.448 CC1=CC=C(C=C1)NC(=O)C2=CC(=NC=N2)N3CCN(CC3)C4=CC=CC=N4 CC1=CC=C(C=C1)NC(=O)C2=CC(=NC=N2)N3CCN(CC3)C4=CC=CC=N4 74.2 374.186 28 0 0 Gleevec_analogs | |
109353109 6 1 4 374.186 374.448 CC1=CC=CC=C1NC(=O)C2=CC(=NC=N2)N3CCN(CC3)C4=CC=CC=N4 CC1=CC=CC=C1NC(=O)C2=CC(=NC=N2)N3CCN(CC3)C4=CC=CC=N4 74.2 374.186 28 0 0 Gleevec_analogs | |
109332198 7 1 4 389.196 389.463 CC1=CC=C(C=C1)NC2=NC(=CC(=N2)C)C(=O)N3CCN(CC3)C4=NC=CC=N4 CC1=CC=C(C=C1)NC2=NC(=CC(=N2)C)C(=O)N3CCN(CC3)C4=NC=CC=N4 87.1 389.196 29 0 0 Gleevec_analogs | |
109332196 7 1 4 389.196 389.463 CC1=CC=CC=C1NC2=NC(=CC(=N2)C)C(=O)N3CCN(CC3)C4=NC=CC=N4 CC1=CC=CC=C1NC2=NC(=CC(=N2)C)C(=O)N3CCN(CC3)C4=NC=CC=N4 87.1 389.196 29 0 0 Gleevec_analogs | |
109332179 7 1 4 389.196 389.463 CC1=CC=C(C=C1)NC(=O)C2=CC(=NC(=N2)N3CCN(CC3)C4=NC=CC=N4)C CC1=CC=C(C=C1)NC(=O)C2=CC(=NC(=N2)N3CCN(CC3)C4=NC=CC=N4)C 87.1 389.196 29 0 0 Gleevec_analogs | |
109332177 7 1 4 389.196 389.463 CC1=CC=CC=C1NC(=O)C2=CC(=NC(=N2)N3CCN(CC3)C4=NC=CC=N4)C CC1=CC=CC=C1NC(=O)C2=CC(=NC(=N2)N3CCN(CC3)C4=NC=CC=N4)C 87.1 389.196 29 0 0 Gleevec_analogs | |
109332157 6 1 4 388.201 388.475 CC1=CC=C(C=C1)NC2=NC(=CC(=N2)C)C(=O)N3CCN(CC3)C4=CC=CC=N4 CC1=CC=C(C=C1)NC2=NC(=CC(=N2)C)C(=O)N3CCN(CC3)C4=CC=CC=N4 74.2 388.201 29 0 0 Gleevec_analogs | |
109332155 6 1 4 388.201 388.475 CC1=CC=CC=C1NC2=NC(=CC(=N2)C)C(=O)N3CCN(CC3)C4=CC=CC=N4 CC1=CC=CC=C1NC2=NC(=CC(=N2)C)C(=O)N3CCN(CC3)C4=CC=CC=N4 74.2 388.201 29 0 0 Gleevec_analogs | |
109332135 6 1 4 388.201 388.475 CC1=CC=C(C=C1)NC(=O)C2=CC(=NC(=N2)N3CCN(CC3)C4=CC=CC=N4)C CC1=CC=C(C=C1)NC(=O)C2=CC(=NC(=N2)N3CCN(CC3)C4=CC=CC=N4)C 74.2 388.201 29 0 0 Gleevec_analogs | |
109332133 6 1 4 388.201 388.475 CC1=CC=CC=C1NC(=O)C2=CC(=NC(=N2)N3CCN(CC3)C4=CC=CC=N4)C CC1=CC=CC=C1NC(=O)C2=CC(=NC(=N2)N3CCN(CC3)C4=CC=CC=N4)C 74.2 388.201 29 0 0 Gleevec_analogs | |
109310669 7 1 4 389.196 389.463 CC1=CC(=C(C=C1)C)NC2=NC=CC(=N2)C(=O)N3CCN(CC3)C4=NC=CC=N4 CC1=CC(=C(C=C1)C)NC2=NC=CC(=N2)C(=O)N3CCN(CC3)C4=NC=CC=N4 87.1 389.196 29 0 0 Gleevec_analogs | |
109310665 7 1 4 375.181 375.436 CC1=CC=C(C=C1)NC2=NC=CC(=N2)C(=O)N3CCN(CC3)C4=NC=CC=N4 CC1=CC=C(C=C1)NC2=NC=CC(=N2)C(=O)N3CCN(CC3)C4=NC=CC=N4 87.1 375.181 28 0 0 Gleevec_analogs | |
109310663 7 1 4 375.181 375.436 CC1=CC=CC=C1NC2=NC=CC(=N2)C(=O)N3CCN(CC3)C4=NC=CC=N4 CC1=CC=CC=C1NC2=NC=CC(=N2)C(=O)N3CCN(CC3)C4=NC=CC=N4 87.1 375.181 28 0 0 Gleevec_analogs | |
109310634 7 1 5 389.196 389.463 CCC1=CC=C(C=C1)NC(=O)C2=NC(=NC=C2)N3CCN(CC3)C4=NC=CC=N4 CCC1=CC=C(C=C1)NC(=O)C2=NC(=NC=C2)N3CCN(CC3)C4=NC=CC=N4 87.1 389.196 29 0 0 Gleevec_analogs | |
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109310628 7 1 4 389.196 389.463 CC1=CC(=C(C=C1)C)NC(=O)C2=NC(=NC=C2)N3CCN(CC3)C4=NC=CC=N4 CC1=CC(=C(C=C1)C)NC(=O)C2=NC(=NC=C2)N3CCN(CC3)C4=NC=CC=N4 87.1 389.196 29 0 0 Gleevec_analogs | |
109310627 7 1 4 389.196 389.463 CC1=CC(=C(C=C1)NC(=O)C2=NC(=NC=C2)N3CCN(CC3)C4=NC=CC=N4)C CC1=CC(=C(C=C1)NC(=O)C2=NC(=NC=C2)N3CCN(CC3)C4=NC=CC=N4)C 87.1 389.196 29 0 0 Gleevec_analogs | |
109310624 7 1 4 375.181 375.436 CC1=CC=C(C=C1)NC(=O)C2=NC(=NC=C2)N3CCN(CC3)C4=NC=CC=N4 CC1=CC=C(C=C1)NC(=O)C2=NC(=NC=C2)N3CCN(CC3)C4=NC=CC=N4 87.1 375.181 28 0 0 Gleevec_analogs | |
109310622 7 1 4 375.181 375.436 CC1=CC=CC=C1NC(=O)C2=NC(=NC=C2)N3CCN(CC3)C4=NC=CC=N4 CC1=CC=CC=C1NC(=O)C2=NC(=NC=C2)N3CCN(CC3)C4=NC=CC=N4 87.1 375.181 28 0 0 Gleevec_analogs | |
109310546 6 1 4 388.201 388.475 CC1=CC(=C(C=C1)C)NC(=O)C2=NC(=NC=C2)N3CCN(CC3)C4=CC=CC=N4 CC1=CC(=C(C=C1)C)NC(=O)C2=NC(=NC=C2)N3CCN(CC3)C4=CC=CC=N4 74.2 388.201 29 0 0 Gleevec_analogs | |
109310542 6 1 4 374.186 374.448 CC1=CC=C(C=C1)NC(=O)C2=NC(=NC=C2)N3CCN(CC3)C4=CC=CC=N4 CC1=CC=C(C=C1)NC(=O)C2=NC(=NC=C2)N3CCN(CC3)C4=CC=CC=N4 74.2 374.186 28 0 0 Gleevec_analogs | |
109310540 6 1 4 374.186 374.448 CC1=CC=CC=C1NC(=O)C2=NC(=NC=C2)N3CCN(CC3)C4=CC=CC=N4 CC1=CC=CC=C1NC(=O)C2=NC(=NC=C2)N3CCN(CC3)C4=CC=CC=N4 74.2 374.186 28 0 0 Gleevec_analogs | |
109216355 6 1 5 388.201 388.475 CCC1=CC=C(C=C1)NC(=O)C2=NC=CC(=C2)N3CCN(CC3)C4=NC=CC=N4 CCC1=CC=C(C=C1)NC(=O)C2=NC=CC(=C2)N3CCN(CC3)C4=NC=CC=N4 74.2 388.201 29 0 0 Gleevec_analogs | |
109216354 6 1 5 388.201 388.475 CCC1=CC=CC=C1NC(=O)C2=NC=CC(=C2)N3CCN(CC3)C4=NC=CC=N4 CCC1=CC=CC=C1NC(=O)C2=NC=CC(=C2)N3CCN(CC3)C4=NC=CC=N4 74.2 388.201 29 0 0 Gleevec_analogs | |
109216352 6 1 4 388.201 388.475 CC1=C(C(=CC=C1)C)NC(=O)C2=NC=CC(=C2)N3CCN(CC3)C4=NC=CC=N4 CC1=C(C(=CC=C1)C)NC(=O)C2=NC=CC(=C2)N3CCN(CC3)C4=NC=CC=N4 74.2 388.201 29 0 0 Gleevec_analogs | |
109216349 6 1 4 388.201 388.475 CC1=CC(=C(C=C1)C)NC(=O)C2=NC=CC(=C2)N3CCN(CC3)C4=NC=CC=N4 CC1=CC(=C(C=C1)C)NC(=O)C2=NC=CC(=C2)N3CCN(CC3)C4=NC=CC=N4 74.2 388.201 29 0 0 Gleevec_analogs | |
109216348 6 1 4 388.201 388.475 CC1=CC(=C(C=C1)NC(=O)C2=NC=CC(=C2)N3CCN(CC3)C4=NC=CC=N4)C CC1=CC(=C(C=C1)NC(=O)C2=NC=CC(=C2)N3CCN(CC3)C4=NC=CC=N4)C 74.2 388.201 29 0 0 Gleevec_analogs | |
109216345 6 1 4 374.186 374.448 CC1=CC=C(C=C1)NC(=O)C2=NC=CC(=C2)N3CCN(CC3)C4=NC=CC=N4 CC1=CC=C(C=C1)NC(=O)C2=NC=CC(=C2)N3CCN(CC3)C4=NC=CC=N4 74.2 374.186 28 0 0 Gleevec_analogs | |
109216344 6 1 4 374.186 374.448 CC1=CC(=CC=C1)NC(=O)C2=NC=CC(=C2)N3CCN(CC3)C4=NC=CC=N4 CC1=CC(=CC=C1)NC(=O)C2=NC=CC(=C2)N3CCN(CC3)C4=NC=CC=N4 74.2 374.186 28 0 0 Gleevec_analogs | |
109216343 6 1 4 374.186 374.448 CC1=CC=CC=C1NC(=O)C2=NC=CC(=C2)N3CCN(CC3)C4=NC=CC=N4 CC1=CC=CC=C1NC(=O)C2=NC=CC(=C2)N3CCN(CC3)C4=NC=CC=N4 74.2 374.186 28 0 0 Gleevec_analogs | |
109216314 6 1 5 388.201 388.475 CCC1=CC=C(C=C1)NC2=CC(=NC=C2)C(=O)N3CCN(CC3)C4=NC=CC=N4 CCC1=CC=C(C=C1)NC2=CC(=NC=C2)C(=O)N3CCN(CC3)C4=NC=CC=N4 74.2 388.201 29 0 0 Gleevec_analogs | |
109216313 6 1 5 388.201 388.475 CCC1=CC=CC=C1NC2=CC(=NC=C2)C(=O)N3CCN(CC3)C4=NC=CC=N4 CCC1=CC=CC=C1NC2=CC(=NC=C2)C(=O)N3CCN(CC3)C4=NC=CC=N4 74.2 388.201 29 0 0 Gleevec_analogs | |
109216311 6 1 4 388.201 388.475 CC1=C(C(=CC=C1)C)NC2=CC(=NC=C2)C(=O)N3CCN(CC3)C4=NC=CC=N4 CC1=C(C(=CC=C1)C)NC2=CC(=NC=C2)C(=O)N3CCN(CC3)C4=NC=CC=N4 74.2 388.201 29 0 0 Gleevec_analogs | |
109216308 6 1 4 388.201 388.475 CC1=CC(=C(C=C1)C)NC2=CC(=NC=C2)C(=O)N3CCN(CC3)C4=NC=CC=N4 CC1=CC(=C(C=C1)C)NC2=CC(=NC=C2)C(=O)N3CCN(CC3)C4=NC=CC=N4 74.2 388.201 29 0 0 Gleevec_analogs | |
109216307 6 1 4 388.201 388.475 CC1=CC(=C(C=C1)NC2=CC(=NC=C2)C(=O)N3CCN(CC3)C4=NC=CC=N4)C CC1=CC(=C(C=C1)NC2=CC(=NC=C2)C(=O)N3CCN(CC3)C4=NC=CC=N4)C 74.2 388.201 29 0 0 Gleevec_analogs | |
109216304 6 1 4 374.186 374.448 CC1=CC=C(C=C1)NC2=CC(=NC=C2)C(=O)N3CCN(CC3)C4=NC=CC=N4 CC1=CC=C(C=C1)NC2=CC(=NC=C2)C(=O)N3CCN(CC3)C4=NC=CC=N4 74.2 374.186 28 0 0 Gleevec_analogs | |
109216302 6 1 4 374.186 374.448 CC1=CC=CC=C1NC2=CC(=NC=C2)C(=O)N3CCN(CC3)C4=NC=CC=N4 CC1=CC=CC=C1NC2=CC(=NC=C2)C(=O)N3CCN(CC3)C4=NC=CC=N4 74.2 374.186 28 0 0 Gleevec_analogs | |
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71304508 6 2 6 402.217 402.502 CC1=C(C=C(C=C1)NC(=O)CN2CCCCC2)NC3=NC=CC(=N3)C4=CN=CC=C4 CC1=C(C=C(C=C1)NC(=O)CN2CCCCC2)NC3=NC=CC(=N3)C4=CN=CC=C4 83 402.217 30 0 0 Gleevec_analogs | |
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60343717 6 1 4 427.212 427.512 CC1=C(N=C(N=C1N2CCN(CC2)CC3=NC(=O)C4=CC=CC=C4N3)C5=CN=CC=C5)C CC1=C(N=C(N=C1N2CCN(CC2)CC3=NC(=O)C4=CC=CC=C4N3)C5=CN=CC=C5)C 86.6 427.212 32 0 0 Gleevec_analogs | |
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56849408 6 2 7 450.217 450.546 CC1=C(C=C(C=C1)NC(=O)C=CC2=CC=C(C=C2)N(C)C)NC3=NC=CC(=N3)C4=CN=CC=C4 CC1=C(C=C(C=C1)NC(=O)/C=C/C2=CC=C(C=C2)N(C)C)NC3=NC=CC(=N3)C4=CN=CC=C4 83 450.217 34 0 0 Gleevec_analogs | |
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55993791 6 1 7 416.232 416.529 CN(C1=CC=CC=C1)C2=CC=CC=C2C(=O)NCCN3CCN(CC3)C4=NC=CC=N4 CN(C1=CC=CC=C1)C2=CC=CC=C2C(=O)NCCN3CCN(CC3)C4=NC=CC=N4 64.6 416.232 31 0 0 Gleevec_analogs | |
55933708 6 1 6 452.232 452.562 CC1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)NCCN4CCN(CC4)C5=NC=CC=N5 CC1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)NCCN4CCN(CC4)C5=NC=CC=N5 74.2 452.232 34 0 0 Gleevec_analogs | |
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55672887 6 1 6 428.196 428.496 C1CN(CCN1C2=NC=CC=N2)C(=O)CC3=CC=C(C=C3)NC(=O)C=CC4=CN=CC=C4 C1CN(CCN1C2=NC=CC=N2)C(=O)CC3=CC=C(C=C3)NC(=O)/C=C/C4=CN=CC=C4 91.3 428.196 32 0 0 Gleevec_analogs | |
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53200719 5 1 5 387.206 387.487 CC(C1=CC=CC=N1)NC(=O)C2=CC=C(C=C2)C3=NC(=NC=C3)N4CCCCC4 CC(C1=CC=CC=N1)NC(=O)C2=CC=C(C=C2)C3=NC(=NC=C3)N4CCCCC4 71 387.206 29 0 0 Gleevec_analogs | |
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53148476 5 1 5 387.206 387.487 CC(C1=CN=CC=C1)NC(=O)C2=CC=C(C=C2)C3=NC(=NC=C3)N4CCCCC4 CC(C1=CN=CC=C1)NC(=O)C2=CC=C(C=C2)C3=NC(=NC=C3)N4CCCCC4 71 387.206 29 0 0 Gleevec_analogs | |
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53143577 4 1 4 380.164 380.451 CC1=CC=C(C=C1)C2=NC=C(C(=N2)C3=CC=NC=C3)C(=O)NC4=CC=CC=C4C CC1=CC=C(C=C1)C2=NC=C(C(=N2)C3=CC=NC=C3)C(=O)NC4=CC=CC=C4C 67.8 380.164 29 0 0 Gleevec_analogs | |
53143576 4 1 4 380.164 380.451 CC1=CC=C(C=C1)C2=NC=C(C(=N2)C3=CC=NC=C3)C(=O)NC4=CC=C(C=C4)C CC1=CC=C(C=C1)C2=NC=C(C(=N2)C3=CC=NC=C3)C(=O)NC4=CC=C(C=C4)C 67.8 380.164 29 0 0 Gleevec_analogs | |
53140032 4 1 4 386.211 386.499 CC1=CC=C(C=C1)C(=O)N2CCCC(C2)C3=NC(=NC=C3)NC4=CC=CC=C4C CC1=CC=C(C=C1)C(=O)N2CCCC(C2)C3=NC(=NC=C3)NC4=CC=CC=C4C 58.1 386.211 29 0 0 Gleevec_analogs | |
53140028 4 1 4 372.195 372.472 CC1=CC=CC=C1NC2=NC=CC(=N2)C3CCCN(C3)C(=O)C4=CC=CC=C4 CC1=CC=CC=C1NC2=NC=CC(=N2)C3CCCN(C3)C(=O)C4=CC=CC=C4 58.1 372.195 28 0 0 Gleevec_analogs | |
53140003 4 1 4 372.195 372.472 CC1=CC=C(C=C1)NC2=NC=CC(=N2)C3CCCN(C3)C(=O)C4=CC=CC=C4 CC1=CC=C(C=C1)NC2=NC=CC(=N2)C3CCCN(C3)C(=O)C4=CC=CC=C4 58.1 372.195 28 0 0 Gleevec_analogs | |
53139947 4 1 4 372.195 372.472 CC1=CC=C(C=C1)C(=O)N2CCCC(C2)C3=NC(=NC=C3)NC4=CC=CC=C4 CC1=CC=C(C=C1)C(=O)N2CCCC(C2)C3=NC(=NC=C3)NC4=CC=CC=C4 58.1 372.195 28 0 0 Gleevec_analogs | |
53137462 4 1 3 346.179 346.434 CC1=CC=C(C=C1)C(=O)NC2=CC3=C(C=C2)C(=NC=N3)N4CCCCC4 CC1=CC=C(C=C1)C(=O)NC2=CC3=C(C=C2)C(=NC=N3)N4CCCCC4 58.1 346.179 26 0 0 Gleevec_analogs | |
53108584 4 1 4 386.211 386.499 CC1=CC(=C(C=C1)NC(=O)C2=CC=C(C=C2)C3=CN=C(N=C3)N4CCCCC4)C CC1=CC(=C(C=C1)NC(=O)C2=CC=C(C=C2)C3=CN=C(N=C3)N4CCCCC4)C 58.1 386.211 29 0 0 Gleevec_analogs | |
53108578 4 1 4 372.195 372.472 CC1=CC=C(C=C1)NC(=O)C2=CC=C(C=C2)C3=CN=C(N=C3)N4CCCCC4 CC1=CC=C(C=C1)NC(=O)C2=CC=C(C=C2)C3=CN=C(N=C3)N4CCCCC4 58.1 372.195 28 0 0 Gleevec_analogs | |
53108566 4 1 5 386.211 386.499 CCC1=CC=C(C=C1)NC(=O)C2=CC=C(C=C2)C3=CN=C(N=C3)N4CCCCC4 CCC1=CC=C(C=C1)NC(=O)C2=CC=C(C=C2)C3=CN=C(N=C3)N4CCCCC4 58.1 386.211 29 0 0 Gleevec_analogs | |
50981998 6 2 7 362.186 362.437 CNC1=NC=C(C=N1)CN(C)CC2=CC=C(C=C2)C(=O)NC3=CC=NC=C3 CNC1=NC=C(C=N1)CN(C)CC2=CC=C(C=C2)C(=O)NC3=CC=NC=C3 83 362.186 27 0 0 Gleevec_analogs | |
50969920 6 2 6 362.186 362.437 CC1=CC(=CN=C1)NC(=O)C2=CC=C(C=C2)CN(C)CC3=CN=C(N=C3)N CC1=CC(=CN=C1)NC(=O)C2=CC=C(C=C2)CN(C)CC3=CN=C(N=C3)N 97 362.186 27 0 0 Gleevec_analogs | |
50961224 6 2 6 376.201 376.464 CC1=CC(=NC(=C1)NC(=O)C2=CC=C(C=C2)CN(C)CC3=CN=C(N=C3)N)C CC1=CC(=NC(=C1)NC(=O)C2=CC=C(C=C2)CN(C)CC3=CN=C(N=C3)N)C 97 376.201 28 0 0 Gleevec_analogs | |
50816161 6 1 4 452.196 452.518 CC(=O)NC1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)N4CCN(CC4)C5=NC=CC=N5 CC(=O)NC1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)N4CCN(CC4)C5=NC=CC=N5 91.3 452.196 34 0 0 Gleevec_analogs | |
46375368 6 1 4 466.212 466.545 CC1=CC2=C(C=C1)N=C(C=C2C(=O)N3CCN(CC3)C4=NC=CC=N4)C5=CC=C(C=C5)NC(=O)C CC1=CC2=C(C=C1)N=C(C=C2C(=O)N3CCN(CC3)C4=NC=CC=N4)C5=CC=C(C=C5)NC(=O)C 91.3 466.212 35 0 0 Gleevec_analogs | |
46375275 6 1 5 466.212 466.545 CCC(=O)NC1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)N4CCN(CC4)C5=NC=CC=N5 CCC(=O)NC1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)N4CCN(CC4)C5=NC=CC=N5 91.3 466.212 35 0 0 Gleevec_analogs | |
45912377 5 0 4 421.19 421.504 C1CN(CCN1C2=NC=CC=N2)C(=O)C3=CC=C(C=C3)C=CC4=NC5=CC=CC=C5C=C4 C1CN(CCN1C2=NC=CC=N2)C(=O)C3=CC=C(C=C3)/C=C/C4=NC5=CC=CC=C5C=C4 62.2 421.19 32 0 0 Gleevec_analogs | |
45883683 5 1 6 429.216 429.524 CCC1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)CC(=O)N3CCN(CC3)C4=NC=CC=N4 CCC1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)CC(=O)N3CCN(CC3)C4=NC=CC=N4 78.4 429.216 32 0 0 Gleevec_analogs | |
44349041 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=CC=CC=N5 CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC=CC(=N4)C5=CC=CC=N5 86.3 493.259 37 0 0 Gleevec_analogs | |
44208340 5 2 6 407.175 407.477 CC1=C(C=C(C=C1)NC(=O)C=CC2=CC=CC=C2)NC3=NC=CC(=N3)C4=CN=CC=C4 CC1=C(C=C(C=C1)NC(=O)/C=C/C2=CC=CC=C2)NC3=NC=CC(=N3)C4=CN=CC=C4 79.8 407.175 31 0 0 Gleevec_analogs | |
44205604 5 2 6 421.19 421.504 CC1=CC=C(C=C1)C=CC(=O)NC2=CC(=C(C=C2)C)NC3=NC=CC(=N3)C4=CN=CC=C4 CC1=CC=C(C=C1)/C=C/C(=O)NC2=CC(=C(C=C2)C)NC3=NC=CC(=N3)C4=CN=CC=C4 79.8 421.19 32 0 0 Gleevec_analogs | |
36795041 5 1 5 373.19 373.46 C1CN(CCN1CC2=CC=C(C=C2)C(=O)NC3=CC=CC=C3)C4=NC=CC=N4 C1CN(CCN1CC2=CC=C(C=C2)C(=O)NC3=CC=CC=C3)C4=NC=CC=N4 61.4 373.19 28 0 0 Gleevec_analogs | |
29918849 6 3 7 480.251 480.596 CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CC[NH2+]CC3)NC4=NC=CC(=N4)C5=CN=CC=C5 CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CC[NH2+]CC3)NC4=NC=CC(=N4)C5=CN=CC=C5 99.6 480.251 36 0 0 Gleevec_analogs | |
27647523 5 1 4 359.175 359.433 C1CN(CCN1C2=NC=CC=N2)C(=O)C3=CC=CC=C3NC4=CC=CC=C4 C1CN(CCN1C2=NC=CC=N2)C(=O)C3=CC=CC=C3NC4=CC=CC=C4 61.4 359.175 27 0 0 Gleevec_analogs | |
25597170 5 1 5 423.206 423.52 C1CCN(CC1)C(=O)C2=CC=C(C=C2)CNC3=NC(=NC4=CC=CC=C43)C5=CN=CC=C5 C1CCN(CC1)C(=O)C2=CC=C(C=C2)CNC3=NC(=NC4=CC=CC=C43)C5=CN=CC=C5 71 423.206 32 0 0 Gleevec_analogs | |
25235817 7 2 7 496.278 496.633 CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC=CC(=N4)C5=CN=CC=C5 [2H]C([2H])([2H])N1CCN(CC1)CC2=CC=C(C=C2)C(=O)NC3=CC(=C(C=C3)C)NC4=NC=CC(=N4)C5=CN=CC=C5 86.3 496.278 37 0 3 Gleevec_analogs | |
25235771 7 2 7 497.284 497.639 CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC=CC(=N4)C5=CN=CC=C5 [2H]C1=C(C(=C(C(=C1CN2CCN(CC2)C)[2H])[2H])C(=O)NC3=CC(=C(C=C3)C)NC4=NC=CC(=N4)C5=CN=CC=C5)[2H] 86.3 497.284 37 0 4 Gleevec_analogs | |
24290192 5 2 5 381.159 381.439 CC1=NC(=CC(=N1)NC2=CC(=CC=C2)NC(=O)C3=CC=CC=N3)C4=CC=CC=C4 CC1=NC(=CC(=N1)NC2=CC(=CC=C2)NC(=O)C3=CC=CC=N3)C4=CC=CC=C4 79.8 381.159 29 0 0 Gleevec_analogs | |
24287682 4 2 5 383.175 383.455 CC1=CC(=NC(=N1)NC2=CC(=CC=C2)NC(=O)C3=CC=C(C=C3)N4C=CC=C4)C CC1=CC(=NC(=N1)NC2=CC(=CC=C2)NC(=O)C3=CC=C(C=C3)N4C=CC=C4)C 71.8 383.175 29 0 0 Gleevec_analogs | |
21004299 8 2 6 440.207 440.511 C1CN(CCN1CC2=NC3=CC=CC=C3C(=N2)NC4=CC=C(C=C4)C(=O)N)C5=NC=CC=N5 C1CN(CCN1CC2=NC3=CC=CC=C3C(=N2)NC4=CC=C(C=C4)C(=O)N)C5=NC=CC=N5 113 440.207 33 0 0 Gleevec_analogs | |
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16040281 8 2 5 449.146 449.437 CC1=C(C=C(C=C1)NC(=O)C2=CC(=CC=C2)C(F)(F)F)NC3=C(C=CC=N3)C4=NC=NC=C4 CC1=C(C=C(C=C1)NC(=O)C2=CC(=CC=C2)C(F)(F)F)NC3=C(C=CC=N3)C4=NC=NC=C4 79.8 449.146 33 0 0 Gleevec_analogs | |
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15602823 7 2 7 495.262 495.607 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)N[14C]4=NC=CC(=N4)C5=CN=CC=C5 86.3 495.262 37 0 1 Gleevec_analogs | |
11617856 5 2 5 381.159 381.439 CC1=C(C=C(C=C1)C(=O)NC2=CC=CC=C2)NC3=C(C=CC=N3)C4=NC=NC=C4 CC1=C(C=C(C=C1)C(=O)NC2=CC=CC=C2)NC3=C(C=CC=N3)C4=NC=NC=C4 79.8 381.159 29 0 0 Gleevec_analogs | |
11611421 7 2 6 417.228 417.517 CC1=C(C=C(C=C1)NC(=O)CN2CCN(CC2)C)NC3=NC=CC(=N3)C4=CN=CC=C4 CC1=C(C=C(C=C1)NC(=O)CN2CCN(CC2)C)NC3=NC=CC(=N3)C4=CN=CC=C4 86.3 417.228 31 0 0 Gleevec_analogs | |
11596067 5 2 5 381.159 381.439 CC1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)NC3=NC=CC(=N3)C4=CC=CC=N4 CC1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)NC3=NC=CC(=N3)C4=CC=CC=N4 79.8 381.159 29 0 0 Gleevec_analogs | |
11545135 5 2 5 367.143 367.412 C1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)NC3=NC=CC(=N3)C4=CC=NC=C4 C1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)NC3=NC=CC(=N3)C4=CC=NC=C4 79.8 367.143 28 0 0 Gleevec_analogs | |
11516468 5 2 5 381.159 381.439 CC1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)NC3=NC=CC(=N3)C4=CN=CC=C4 CC1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)NC3=NC=CC(=N3)C4=CN=CC=C4 79.8 381.159 29 0 0 Gleevec_analogs | |
11503240 5 2 6 446.186 446.514 CC1=CC=C(C=C1)C(=O)NC2=CC=CC(=C2)NC3=NC=CC(=N3)C4=CC=C(C=C4)N5C=CN=C5 CC1=CC=C(C=C1)C(=O)NC2=CC=CC(=C2)NC3=NC=CC(=N3)C4=CC=C(C=C4)N5C=CN=C5 84.7 446.186 34 0 0 Gleevec_analogs | |
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10239086 7 2 7 493.259 493.615 CC1=C(C=CC(=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC=CC(=N4)C5=CN=CC=C5 CC1=C(C=CC(=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 | |
10181075 5 2 6 429.136 429.908 CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CCl)NC3=NC=CC(=N3)C4=CN=CC=C4 CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CCl)NC3=NC=CC(=N3)C4=CN=CC=C4 79.8 429.136 31 0 0 Gleevec_analogs | |
9953676 5 2 5 415.12 415.881 CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)Cl)NC3=NC=CC(=N3)C4=CN=CC=C4 CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)Cl)NC3=NC=CC(=N3)C4=CN=CC=C4 79.8 415.12 30 0 0 Gleevec_analogs | |
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 | |