554589 | COC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cccc(OC)c4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(F)F)C(=C1C5(C)C)C | 869.85 | 2.52 | 17 | 4 | 248.97 | 17 | 2 | 10.34 | 4.96 | 2.63 | 2.63 | NEUTRAL | 1 | 61 | 2 | 0.13 | C41H53F2NO17 | 18 | 4 | 1 | 9.102 | 8.9271428571429 | 8.1225088102439 | 7 | 7 | 7 | 1 | 4 |
556327 | COC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cccc(Cl)c4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(F)F)C(=C1C5(C)C)C | 874.27 | 3.2 | 16 | 4 | 239.74 | 16 | 2 | 10.34 | 4.96 | 2.88 | 2.88 | NEUTRAL | 1 | 60 | 2 | 0.14 | C40H50ClF2NO16 | 17 | 4 | 1 | 9.39 | 9.3685714285714 | 8.5839861359791 | 7 | 7 | 7 | 1 | 4 |
560114 | COc1ccc2c(c[nH]c2c1I)C(=O)c3cc(OC)c(OC)c(OC)c3 | 467.25 | 4.04 | 5 | 1 | 69.78 | 6 | 0 | 13.83 | 4.96 | 3.84 | 3.84 | NEUTRAL | 3 | 26 | 2 | 0.44 | C19H18INO5 | 6 | 1 | 0 | 9.8266666666667 | 7.8305310271851 | 7.4476618590829 | 7 | 7 | 7 | 1 | 4 |
563332 | CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cccc(OC)c4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(F)(F)F)C(=C1C5(C)C)C | 885.87 | 3.04 | 16 | 4 | 239.74 | 17 | 2 | 10 | 4.96 | 4.07 | 4.07 | NEUTRAL | 1 | 62 | 2 | 0.13 | C42H54F3NO16 | 17 | 4 | 1 | 9.264 | 9.1485714285714 | 8.9328645104876 | 7 | 7 | 7 | 1 | 4 |
566918 | CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cccc(Cl)c4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(F)F)C(=C1C5(C)C)C | 872.3 | 3.23 | 15 | 4 | 230.51 | 16 | 2 | 10.34 | 4.96 | 3.54 | 3.54 | NEUTRAL | 1 | 60 | 2 | 0.14 | C41H52ClF2NO15 | 16 | 4 | 1 | 9.18 | 9.0728571428571 | 8.7800109717488 | 7 | 7 | 7 | 1 | 4 |
556326 | COC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cccc(F)c4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(F)F)C(=C1C5(C)C)C | 857.82 | 2.74 | 16 | 4 | 239.74 | 16 | 2 | 10.34 | 4.96 | 1.97 | 1.97 | NEUTRAL | 1 | 60 | 2 | 0.14 | C40H50F3NO16 | 17 | 4 | 1 | 9.086 | 8.9142857142857 | 7.8134202176078 | 7 | 7 | 7 | 1 | 4 |
559812 | COc1cccc(c1)C(=O)O[C@H]2[C@H]3[C@@](C)([C@@H](O)C[C@H]4OC[C@@]34OC(=O)C)C(=O)[C@H](OC(=O)C)C5=C(C)[C@H](C[C@]2(O)C5(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(F)(F)F | 871.84 | 2.37 | 16 | 4 | 239.74 | 16 | 2 | 10 | 4.96 | 3.56 | 3.56 | NEUTRAL | 1 | 61 | 2 | 0.14 | C41H52F3NO16 | 17 | 4 | 1 | 9.058 | 9.0242857142857 | 9.0505713528888 | 7 | 7 | 7 | 1 | 4 |
483219 | CO[C@H]1c2nc3C[C@@H]4CC[C@H]5C6=CC[C@@H]7[C@H](C)[C@@]8(OC[C@]67C(=O)C[C@]5(O)[C@@]4(C)Cc3nc2C[C@@H]9CC[C@@H]%10[C@H](C[C@@H](O)[C@@]%11(C)C%10=C[C@@H]%12O[C@]%13(O[C@](C)(CO)C[C@H]%13O)[C@@H](C)[C@]%11%12O)[C@@]19C)OC(C)(C)C[C@H]8O | 957.2 | 2.25 | 14 | 6 | 210.37 | 2 | 3 | 13.32 | 1.45 | 2.43 | 2.43 | NEUTRAL | 1 | 69 | 1 | 0.24 | C55H76N2O12 | 14 | 6 | 2 | 8.6445250160392 | 8.730558384788 | 8.5438161055242 | 7 | 7 | 7 | 1 | 6 |
563333 | CN(C)C(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cccc(c4)N=[N+]=[N-])[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(F)(F)F)C(=C1C5(C)C)C | 911.87 | 3.28 | 17 | 4 | 283.51 | 16 | 2 | 10 | 4.96 | 3.93 | 3.93 | NEUTRAL | 1 | 64 | 5 | 0.06 | C41H52F3N5O15 | 20 | 4 | 1 | 9.206 | 9.0542857142857 | 8.5221108593431 | 7 | 7 | 7 | 1 | 4 |
482681 | CO[C@H]1c2nc3C[C@@H]4CC[C@@H]5[C@H](C[C@@H](O)[C@@]6(C)C5=C[C@@H]7O[C@]8(O[C@](C)(CO)C[C@H]8O)[C@@H](C)[C@]67O)[C@@]4(C)Cc3nc2C[C@@H]9CC[C@@H]%10[C@H](CC(=O)[C@]%11%12CO[C@@]%13(OC(C)(C)C[C@H]%13O)[C@@H](C)[C@H]%11CC=C%10%12)[C@@]19C | 941.2 | 3.13 | 13 | 5 | 190.14 | 2 | 2 | 13.45 | 1.69 | 5.81 | 5.81 | NEUTRAL | 1 | 68 | 1 | 0.27 | C55H76N2O11 | 13 | 5 | 1 | 7.7593191383145 | 7.9661792885615 | 7.3728270763948 | 7 | 7 | 7 | 1 | 6 |
561648 | CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cccc(Cl)c4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(F)(F)F)C(=C1C5(C)C)C | 890.29 | 3.72 | 15 | 4 | 230.51 | 16 | 2 | 10 | 4.96 | 4.32 | 4.32 | NEUTRAL | 1 | 61 | 2 | 0.14 | C41H51ClF3NO15 | 16 | 4 | 1 | 9.01 | 9.0085714285714 | 8.357973050204 | 7 | 7 | 7 | 1 | 4 |
554591 | COC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cccc(OC)c4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(F)(F)F)C(=C1C5(C)C)C | 887.84 | 3.02 | 17 | 4 | 248.97 | 17 | 2 | 10 | 4.96 | 3.41 | 3.41 | NEUTRAL | 1 | 62 | 2 | 0.13 | C41H52F3NO17 | 18 | 4 | 1 | 9.258 | 9.18 | 8.2023683658635 | 7 | 7 | 7 | 1 | 4 |
348650 | CN1CCNc2nc(CCOc3cc(CC(CC(=O)O)c4ccc5OCOc5c4)on3)ccc12 | 466.49 | 3.53 | 9 | 2 | 119.18 | 9 | 0 | 4.43 | 6.73 | 3.32 | 0.55 | ACID | 3 | 34 | 0 | 0.49 | C24H26N4O6 | 10 | 2 | 0 | | 8.35 | 7.3525717519861 | 0 | 8 | 8 | 3 | 3 |
1616906 | COc1ccc(cc1)C(=O)O[C@@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c3ccc(OC(F)F)c(OCC4CC4)c3 | 554.37 | 6.13 | 6 | 0 | 79.45 | 12 | 2 | 7.82 | 3.14 | 7.19 | 7.01 | NEUTRAL | 3 | 37 | 3 | 0.15 | C26H23Cl2F2NO6 | 7 | 0 | 1 | | 9.59 | 7.8525089733432 | 0 | 8 | 8 | 1 | 1 |
507055 | COc1ccc(cc1O)c2cnnn2c3cc(OC)c(OC)c(OC)c3 | 357.36 | 3.09 | 7 | 1 | 87.86 | 6 | 0 | 9.35 | 4.96 | 1.7 | 1.69 | NEUTRAL | 3 | 26 | 0 | 0.73 | C18H19N3O5 | 8 | 1 | 0 | 8.52 | 6.6520628279276 | 7.8917452538646 | 8 | 8 | 8 | 1 | 4 |
486015 | CC(=C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3cccc(C)c3)[C@H]4[C@@](C)([C@@H](O)C[C@H]5OC[C@@]45OC(=O)C)C(=O)[C@H](OC(=O)C)C(=C1C)C2(C)C)C | 841.94 | 3.33 | 15 | 4 | 230.52 | 15 | 2 | 11.5 | 4.96 | 3.84 | 3.84 | NEUTRAL | 1 | 60 | 2 | 0.15 | C44H59NO15 | 16 | 4 | 1 | | 8.615 | 8.3903916480629 | 0 | 8 | 8 | 1 | 2 |
486006 | CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)C6CCCC6)C(=C1C5(C)C)C | 839.96 | 3.73 | 14 | 4 | 221.29 | 16 | 2 | 12.18 | 4.96 | 3.72 | 3.72 | NEUTRAL | 1 | 60 | 2 | 0.14 | C45H61NO14 | 15 | 4 | 1 | | 7.8925 | 7.6908304844278 | 0 | 8 | 8 | 1 | 2 |
486026 | CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cccc(OC)c4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@H](CC=C)NC(=O)OC(C)(C)C)C(=C1C5(C)C)C | 857.94 | 2.97 | 16 | 4 | 239.74 | 18 | 2 | 11.62 | 4.96 | 3.42 | 3.42 | NEUTRAL | 1 | 61 | 2 | 0.12 | C44H59NO16 | 17 | 4 | 1 | | 8.54 | 8.7480312651192 | 0 | 8 | 8 | 1 | 2 |
486018 | CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cccc(c4)N=[N+]=[N-])[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C=C(C)C)C(=C1C5(C)C)C | 882.95 | 4.2 | 17 | 4 | 280.27 | 17 | 2 | 11.5 | 4.96 | 4.11 | 4.11 | NEUTRAL | 1 | 63 | 5 | 0.06 | C44H58N4O15 | 19 | 4 | 1 | | 8.995 | 8.3323219435083 | 0 | 8 | 8 | 1 | 2 |
486039 | CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cccc(OC)c4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)C6CC6)C(=C1C5(C)C)C | 841.94 | 2.8 | 15 | 4 | 230.52 | 17 | 2 | 12.13 | 4.96 | 3.21 | 3.21 | NEUTRAL | 1 | 60 | 2 | 0.13 | C44H59NO15 | 16 | 4 | 1 | | 8.61 | 8.3275861405615 | 0 | 8 | 8 | 1 | 2 |
486029 | CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cccc(OC)c4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)[C@H]6CC6(C)C)C(=C1C5(C)C)C | 885.99 | 3.31 | 16 | 4 | 239.74 | 17 | 2 | 11.67 | 4.96 | 4.3 | 4.3 | NEUTRAL | 1 | 63 | 2 | 0.13 | C46H63NO16 | 17 | 4 | 1 | | 9.08 | 8.6961927769591 | 0 | 8 | 8 | 1 | 2 |
486009 | CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C6=CCCC6)C=C(C)C)C(=C1C5(C)C)C | 835.93 | 3.57 | 14 | 4 | 221.29 | 15 | 2 | 12.01 | 4.96 | 3.29 | 3.29 | NEUTRAL | 1 | 60 | 2 | 0.15 | C45H57NO14 | 15 | 4 | 1 | | 8.5975 | 7.7763406578098 | 0 | 8 | 8 | 1 | 2 |
1440138 | COc1cc(OC)c2c(O[C@]3([C@@H](C[C@H](NC(=O)N(C)C)[C@@]23O)c4cccc(F)c4)c5ccc(Br)cc5)c1 | 571.43 | 4.54 | 5 | 2 | 80.26 | 5 | 1 | 3.13 | 8.76 | 3.71 | 1.2 | ZWITTERION | 3 | 37 | 0 | 0.47 | C28H28BrFN2O5 | 7 | 2 | 0 | 8.4833333333333 | 6.76375 | 7.8985388668783 | 8 | 8 | 8 | 1 | 5 |
2016734 | COc1ccc2c(c1)S(=O)(=O)Cc3c(nn([C@H]4CCCN(CCC5CCOCC5)C4)c23)C(=O)N6CCOCC6 | 558.69 | 2.52 | 8 | 0 | 111.57 | 6 | 1 | 9.76 | 8.36 | 1.8 | 0.91 | NEUTRAL | 2 | 39 | 0 | 0.53 | C28H38N4O6S | 10 | 0 | 0 | | 7.57 | 7.9302333190751 | 0 | 8 | 8 | 1 | 1 |
1609316 | CO[C@H]1C(=O)[C@]2(C)[C@H](C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C)OC(=O)N(C)C | 896.97 | 3.67 | 14 | 3 | 213.53 | 15 | 2 | 13.32 | 7.42 | 4.79 | 4.68 | NEUTRAL | 3 | 65 | 2 | 0.15 | C49H56N2O14 | 16 | 3 | 1 | 6.201274958834 | 6.201274958834 | 7.6625117350919 | 8 | 8 | 8 | 1 | 7 |
486004 | CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C6CCC6)C=C(C)C)C(=C1C5(C)C)C | 823.92 | 3.15 | 14 | 4 | 221.29 | 15 | 2 | 12.06 | 4.96 | 3.27 | 3.27 | NEUTRAL | 1 | 59 | 2 | 0.15 | C44H57NO14 | 15 | 4 | 1 | | 8.1675 | 7.9008114903552 | 0 | 8 | 8 | 1 | 2 |
486034 | CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cccc(OC)c4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C6CC6)C=C(C)C)C(=C1C5(C)C)C | 839.92 | 2.68 | 15 | 4 | 230.52 | 16 | 2 | 12.09 | 4.96 | 3.29 | 3.29 | NEUTRAL | 1 | 60 | 2 | 0.14 | C44H57NO15 | 16 | 4 | 1 | | 8.5325 | 8.3780749813962 | 0 | 8 | 8 | 1 | 2 |
383066 | CCCC(=O)[C@@H](C)[C@@]1(O)[C@H](C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)O[C@@H]5OC[C@H](O)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6OC(=O)c7ccc(OC)cc7)[C@@H]5OC(=O)C | 844.98 | 3.48 | 15 | 5 | 216.96 | 14 | 2 | 12.65 | 4.96 | 5.63 | 5.63 | NEUTRAL | 1 | 60 | 2 | 0.13 | C45H64O15 | 15 | 5 | 1 | 7.7899637093638 | 7.4837394118324 | 7.9634870250311 | 9 | 9 | 9 | 1 | 9 |
1503827 | C[C@@H]1[C@H]2CC=C3[C@@H]4CC[C@H]5Cc6nc7C[C@@]8(C)[C@@H](CC[C@@H]9[C@@H]8C[C@@H](O)[C@@]%10(C)C9=C[C@@H]%11O[C@@]%12(CC[C@](C)(O)CO%12)[C@@H](C)[C@]%10%11O)Cc7nc6C[C@]5(C)[C@@]4(O)CC(=O)[C@]23CO[C@]1%13OC(C)(C)C[C@H]%13O | 911.17 | 3.33 | 12 | 5 | 180.92 | 0 | 2 | 9.76 | 12.16 | 0.52 | -2.48 | BASE | 1 | 66 | 1 | 0.24 | C54H74N2O10 | 12 | 5 | 1 | 8.5893106877939 | 8.8236400087806 | 8.3961883259568 | 9 | 9 | 9 | 1 | 7 |
341526 | CC(C)(O)c1ccn2c(cnc2n1)c3ccc(F)c(c3)c4ccc(F)cn4 | 366.36 | 3.75 | 4 | 1 | 63.31 | 3 | 0 | 13.08 | 4.53 | 1.99 | 1.99 | NEUTRAL | 4 | 27 | 0 | 0.6 | C20H16F2N4O | 5 | 1 | 0 | | 8.9633333333333 | 7.8529025616214 | 0 | 9 | 9 | 1 | 3 |
58359 | CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)C2[C@H](OC(=O)c4ccccc4)[C@]5(O)[C@@H](O)[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c6ccccc6)C(=C([C@@H](O)C3=O)C5(C)C)C | 823.88 | 2.01 | 15 | 6 | 244.67 | 13 | 3 | 11.15 | 4.96 | 1.33 | 1.33 | NEUTRAL | 2 | 59 | 2 | 0.13 | C43H53NO15 | 16 | 6 | 2 | 8.745 | 8.44 | 8.3968148823366 | 9 | 9 | 9 | 1 | 5 |
369774 | COc1cc(cc(OC)c1OC)C(=O)c2n[nH]c3c(C#C)c(OC)ccc23 | 366.37 | 4.37 | 6 | 1 | 82.67 | 6 | 0 | 10.63 | 4.96 | 3.26 | 3.26 | NEUTRAL | 3 | 27 | 2 | 0.52 | C20H18N2O5 | 7 | 1 | 0 | 8.6433333333333 | 8.6266666666667 | 8.6683333333333 | 9 | 9 | 9 | 1 | 7 |
1571971 | CCC1=C[C@@H]2CN(C1)[C@@H]([C@@H](Cc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](OC(=O)C)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C(=O)OC)C(=O)OC | 923.06 | 5.56 | 15 | 2 | 186.46 | 14 | 3 | 9.76 | 7.97 | 2.41 | 1.92 | NEUTRAL | 3 | 67 | 2 | 0.15 | C51H62N4O12 | 16 | 2 | 2 | 8.3733333333333 | 6.5566666666667 | 7.4952904165041 | 9 | 9 | 9 | 1 | 4 |
369729 | COc1ccc2c(n[nH]c2c1C#CC)C(=O)c3cc(OC)c(OC)c(OC)c3 | 380.39 | 4.32 | 6 | 1 | 82.67 | 7 | 0 | 10.63 | 4.96 | 3.48 | 3.48 | NEUTRAL | 3 | 28 | 2 | 0.49 | C21H20N2O5 | 7 | 1 | 0 | 8.8433333333333 | 8.797 | 8.8183333333333 | 10 | 10 | 10 | 1 | 8 |
486022 | COC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cccc(OC)c4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C=C(C)C)C(=C1C5(C)C)C | 873.94 | 3.47 | 17 | 4 | 248.97 | 17 | 2 | 11.5 | 4.96 | 3.58 | 3.58 | NEUTRAL | 1 | 62 | 2 | 0.13 | C44H59NO17 | 18 | 4 | 1 | | 8.254 | 7.9601009964747 | 0 | 10 | 10 | 1 | 2 |
112276 | CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c6ccccc6)C(=C1C5(C)C)C | 849.92 | 2.97 | 15 | 4 | 230.51 | 15 | 2 | 11.29 | 4.83 | 4.46 | 4.46 | NEUTRAL | 2 | 61 | 2 | 0.15 | C45H55NO15 | 16 | 4 | 1 | | 7.9610855048852 | 7.9197286444534 | 0 | 10 | 10 | 1 | 5 |
307188 | COc1cccc(c1)C(=O)O[C@H]2[C@H]3[C@@](C)([C@@H](O)C[C@H]4OC[C@@]34OC(=O)C)C(=O)[C@H](OC(=O)C)C5=C(C)[C@H](C[C@]2(O)C5(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C=C(C)C | 857.94 | 2.83 | 16 | 4 | 239.74 | 16 | 2 | 11.5 | 4.96 | 3.73 | 3.73 | NEUTRAL | 1 | 61 | 2 | 0.14 | C44H59NO16 | 17 | 4 | 1 | 9.825 | 9.216 | 8.8613827898731 | 10 | 10 | 10 | 1 | 3 |
107849 | COc1cc2C(=O)N3CCC[C@H]3C=Nc2cc1OCCCCCC(=O)N4C[C@@H](CCl)c5c4cc(O)c6ccccc56 | 576.08 | 4.69 | 6 | 1 | 91.67 | 9 | 1 | 9.47 | 3.82 | 6.51 | 6.51 | NEUTRAL | 3 | 41 | 2 | 0.29 | C32H34ClN3O5 | 8 | 1 | 0 | 11.493566322649 | 10.512119484521 | 10.945848199758 | 11 | 11 | 11 | 1 | 10 |
177652 | CCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H](O1)[C@@H](O)CCCCCCC(O)CCCCC[C@@H](O)CC2=C[C@H](C)OC2=O | 624.93 | 9.24 | 7 | 4 | 116.45 | 28 | 2 | 9.76 | 4.96 | 7.03 | 7.03 | NEUTRAL | 0 | 44 | 2 | 0.05 | C37H68O7 | 7 | 4 | 1 | | 4.6206035864592 | 8.2337845642064 | 0 | 11 | 11 | 1 | 10 |
107034 | COc1cc2C(=O)N3CCC[C@H]3C=Nc2cc1OCCCC(=O)N4C[C@@H](CCl)c5c4cc(O)c6ccccc56 | 548.03 | 3.77 | 6 | 1 | 91.67 | 7 | 1 | 9.46 | 3.81 | 5.52 | 5.52 | NEUTRAL | 3 | 39 | 2 | 0.36 | C30H30ClN3O5 | 8 | 1 | 0 | 10.712 | 9.9745046435111 | 10.480093346443 | 11 | 11 | 11 | 1 | 10 |
106996 | COc1cc2C(=O)N3CCC[C@H]3C=Nc2cc1OCCCCCC(=O)N4C[C@H](CCl)c5c4cc(O)c6ccccc56 | 576.08 | 4.69 | 6 | 1 | 91.67 | 9 | 1 | 9.47 | 3.82 | 6.51 | 6.51 | NEUTRAL | 3 | 41 | 2 | 0.29 | C32H34ClN3O5 | 8 | 1 | 0 | 9.658 | 8.8991621947809 | 10.316085205499 | 11 | 11 | 11 | 1 | 10 |
210719 | CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(=C1C5(C)C)C | 843.95 | 3.63 | 15 | 4 | 230.52 | 17 | 2 | 11.75 | 4.96 | 3.83 | 3.83 | NEUTRAL | 1 | 60 | 2 | 0.13 | C44H61NO15 | 16 | 4 | 1 | 9.1675 | 9.0190909090909 | 9.0117798892944 | 11 | 11 | 11 | 1 | 7 |
1157569 | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC(=O)C)NC(=O)[C@H]4CCCCN4CC1=O | 623.78 | 1.23 | 7 | 3 | 138.84 | 11 | 1 | 5.25 | 4.96 | 4.03 | 2.28 | ACID | 2 | 45 | 1 | 0.32 | C34H49N5O6 | 11 | 3 | 1 | | 8.7 | 7.4476946170309 | 0 | 11 | 11 | 1 | 1 |
177753 | CCCCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@@H](O1)[C@H](O)CCCCC(O)CCCCCC(O)CC2=C[C@H](C)OC2=O | 624.93 | 9.24 | 7 | 4 | 116.45 | 28 | 2 | 9.76 | 4.96 | 7.03 | 7.03 | NEUTRAL | 0 | 44 | 2 | 0.05 | C37H68O7 | 7 | 4 | 1 | | 4.5960415562192 | 8.2337845642064 | 0 | 11 | 11 | 1 | 10 |
566814 | CC(=C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3cccc(F)c3)[C@@H](\C(=C(\O)/C(=O)C(=C1C)C2(C)C)\C)[C@@]4(CO[C@@H]4CCO)OC(=O)C)C | 803.86 | 3.46 | 14 | 5 | 224.44 | 16 | 2 | 8.53 | 4.96 | 2.71 | 2.67 | NEUTRAL | 1 | 57 | 2 | 0.12 | C41H54FNO14 | 15 | 5 | 1 | 8.2266666666667 | 6.9683333333333 | 7.9404981525227 | 12 | 12 | 12 | 1 | 2 |
399572 | CC(NC(=O)C(C)C(=O)NC1C(=O)N(C)c2ccccc2c3ccccc13)c4ccccc4 | 441.52 | 3.44 | 3 | 2 | 78.51 | 5 | 0 | 7.82 | 4.96 | 2.95 | 2.94 | NEUTRAL | 3 | 33 | 1 | 0.6 | C27H27N3O3 | 6 | 2 | 0 | | 8.22 | 7.5374980596644 | 0 | 12 | 12 | 1 | 1 |
140392 | C[C@H]1C2C(C[C@H]3C4CCC5Cc6nc7C[C@@]8(C)C(CCC9C8C[C@@H](O)[C@@]%10(C)C9=CC%11O[C@]%12(CC[C@](C)(O)CO%12)[C@@H](C)C%10%11O)Cc7nc6C[C@]5(C)C4C[C@@H](O)[C@]23C)OC1%13CCC(C)(C)O%13 | 883.21 | 5.11 | 10 | 4 | 143.62 | 0 | 2 | 11.9 | 4.96 | 4.47 | 4.47 | NEUTRAL | 1 | 64 | 1 | 0.26 | C54H78N2O8 | 10 | 4 | 1 | 7.0366992022147 | 7.0552773779056 | 7.8262470500118 | 12 | 12 | 12 | 1 | 12 |
80429 | Fc1ccc(cc1)c2nnc3c4ccccc4c(OCc5ccccn5)nn23 | 371.37 | 4.06 | 5 | 0 | 65.2 | 4 | 0 | 9.76 | 3.05 | 4.82 | 4.82 | NEUTRAL | 5 | 28 | 0 | 0.48 | C21H14FN5O | 6 | 0 | 0 | | 8.5575 | 7.919730391696 | 0 | 12 | 12 | 1 | 4 |
80665 | Cc1ccc(COc2nn3c(nnc3c4ccccc24)c5ccccc5)nc1 | 367.4 | 4.34 | 5 | 0 | 65.2 | 4 | 0 | 9.76 | 3.31 | 5.01 | 5.01 | NEUTRAL | 5 | 28 | 0 | 0.47 | C22H17N5O | 6 | 0 | 0 | | 8.5225 | 7.4562788569401 | 0 | 12 | 12 | 1 | 4 |
140391 | C[C@H]1C2C(OC13CCC(C)(C)O3)C=C4C5CCC6Cc7nc8C[C@@]9(C)C(CCC%10C9C[C@@H](O)[C@@]%11(C)C%10=CC%12OC%13(O[C@](C)(CO)C[C@H]%13O)[C@@H](C)C%11%12O)Cc8nc7C[C@]6(C)C5C[C@@H](O)[C@]24C | 897.19 | 4.16 | 11 | 5 | 163.85 | 1 | 2 | 13.43 | 2.35 | 6.19 | 6.19 | NEUTRAL | 1 | 65 | 1 | 0.26 | C54H76N2O9 | 11 | 5 | 1 | 8.3250181148986 | 8.3329513056057 | 8.194985592651 | 12 | 12 | 12 | 1 | 12 |
80702 | Cc1cccnc1COc2nn3c(nnc3c4ccccc24)c5ccccc5 | 367.4 | 4.34 | 5 | 0 | 65.2 | 4 | 0 | 9.76 | 3.31 | 4.94 | 4.94 | NEUTRAL | 5 | 28 | 0 | 0.47 | C22H17N5O | 6 | 0 | 0 | | 8.83 | 7.4562788569401 | 0 | 12 | 12 | 1 | 4 |
645730 | O=C(N1CCN(CC1)c2nc(SCc3nc4ccccc4[nH]3)nc(c5ccccc5)c2C#N)c6ccccc6 | 531.63 | 5.81 | 7 | 1 | 127.1 | 6 | 2 | 11.09 | 4.46 | 5.69 | 5.69 | NEUTRAL | 5 | 39 | 2 | 0.22 | C30H25N7OS | 8 | 1 | 1 | 8.3663636363636 | 7.9710590011726 | 8.0931560907617 | 13 | 13 | 13 | 1 | 13 |
425312 | C[C@@H]1[C@@]2(CC[C@](C)(O)CO2)O[C@H]3C=C4[C@@H]5[C@@H](O)C[C@H]6Cc7nc8C[C@@]9(C)[C@@H](CC[C@@H]%10[C@@H]9C[C@@H](O)[C@@]%11(C)[C@@H]%10C[C@@H]%12O[C@@]%13(CCC(C)(C)O%13)C[C@H]%11%12)Cc8nc7C[C@]6(C)[C@H]5C[C@@H](O)[C@]4(C)[C@@]13O | 885.18 | 3.49 | 11 | 5 | 163.85 | 0 | 2 | 13.48 | 2.23 | 4.29 | 4.29 | NEUTRAL | 1 | 64 | 1 | 0.24 | C53H76N2O9 | 11 | 5 | 1 | 12.290479751163 | 10.924093215479 | 8.8996895080135 | 13 | 13 | 13 | 1 | 11 |
1060045 | COc1ccc2c3[C@H](O)[C@@H]4CCCN4Cc3c5cc(OC)c(OC)cc5c2c1 | 379.45 | 3.4 | 5 | 1 | 51.16 | 3 | 0 | 13.48 | 6.85 | 3.04 | 2.89 | NEUTRAL | 3 | 28 | 1 | 0.71 | C23H25NO4 | 5 | 1 | 0 | 8.86 | 6.1135421876772 | 8.1978536624407 | 13 | 13 | 13 | 1 | 6 |
645966 | O=C(Cc1ccccc1)N2CCN(CC2)c3nc(SCc4nc5ccccc5[nH]4)nc(c6ccccc6)c3C#N | 545.66 | 5.85 | 7 | 1 | 127.1 | 7 | 2 | 11.09 | 4.46 | 6.26 | 6.26 | NEUTRAL | 5 | 40 | 2 | 0.2 | C31H27N7OS | 8 | 1 | 1 | 8.4163636363636 | 8.0134044978031 | 8.7850885357009 | 13 | 13 | 13 | 1 | 13 |
130909 | CN(C)CCOc1ccc2[nH]c(cc2c1)C(=O)N3CC(CCl)c4c3cc(N)c5ccccc45 | 462.97 | 4.07 | 4 | 2 | 74.58 | 6 | 0 | 9.76 | 6.72 | 3.97 | 3.89 | NEUTRAL | 4 | 33 | 2 | 0.33 | C26H27ClN4O2 | 6 | 3 | 0 | 8.1783333333333 | 8.4215384615385 | 7.8942802852457 | 13 | 13 | 13 | 1 | 10 |
1520836 | COc1cc(cc(OC)c1OC)C(=C)c2ccc3c(c2)c(cn3C)C#N | 348.4 | 4.19 | 4 | 0 | 56.41 | 5 | 0 | 9.76 | 6.43 | 7.55 | 7.52 | NEUTRAL | 3 | 26 | 0 | 0.69 | C21H20N2O3 | 5 | 0 | 0 | 8.48 | 6.0111028013037 | 7.6703959744467 | 14 | 14 | 14 | 1 | 5 |
1542671 | COc1ccc(cc1)C(=O)O[C@H]2[C@@H](O)[C@H](O)CO[C@H]2O[C@@H]3[C@@H](O)CO[C@@H](O[C@H]4C[C@H]5[C@@H]6CC=C7C[C@@H](O)CC[C@]7(C)[C@H]6CC[C@]5(C)[C@@]4(O)[C@H](C)C(=O)CCC(C)C)[C@@H]3OC(=O)C | 873.03 | 4.18 | 15 | 5 | 216.96 | 15 | 2 | 10.1 | 8.47 | 3.22 | 2.12 | NEUTRAL | 1 | 62 | 2 | 0.12 | C47H68O15 | 15 | 5 | 1 | | 8.4896765718776 | 8.1270180874494 | 0 | 14 | 14 | 1 | 12 |
306307 | CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](\C=C(/C)\C(=O)O)C(C)C)C(C)(C)SC)C(C)(C)c1ccccc1 | 505.71 | 1.2 | 6 | 3 | 124.04 | 12 | 1 | 4.68 | 7.84 | 4.84 | 2.22 | ACID | 1 | 35 | 1 | 0.37 | C27H43N3O4S | 7 | 3 | 0 | 8.14 | 7.2131609217961 | 7.9512429361355 | 15 | 15 | 15 | 3 | 9 |
253568 | CCOC(=O)OC[C@H]1Cc2cc(OC)c(OC)c(OC)c2C3=CC=C(SC)C(=O)C=C13 | 446.51 | 3.98 | 8 | 0 | 105.59 | 9 | 0 | 9.76 | 4.96 | 2.56 | 2.56 | | 1 | 31 | 1 | 0.53 | C23H26O7S | 7 | 0 | 0 | 10.141150856772 | 7.0953272052249 | 7.4533886230038 | 15 | 15 | 15 | 2 | 7 |
1581402 | COc1cc(N2CCN(C)CC2)c(NC(=O)C=C)cc1Nc3nccc(n3)c4c[nH]c5ccccc45 | 483.56 | 4.28 | 7 | 3 | 98.41 | 7 | 0 | 9.72 | 4.96 | 3.87 | 3.86 | NEUTRAL | 4 | 36 | 1 | 0.34 | C27H29N7O2 | 9 | 3 | 0 | | 6.736131310881 | 7.8172836614335 | 0 | 15 | 15 | 5 | 5 |
327957 | C[C@@H]1C[C@@H]2O[C@@H]3C[C@@H]4OC(=O)C=C(C)[C@H]4O[C@@]3(C)C[C@H]2O[C@H]5CC[C@@]6(C)O[C@@]7(C)C[C@H]8O[C@H]9C[C@H]%10O[C@@]%11(C)[C@@H](O)C[C@@H](CC(=C)C=O)O[C@@H]%11C[C@@H]%10O[C@@H]9\C=C/C[C@]8(C)O[C@@H]7C[C@@H]6O[C@H]15 | 895.08 | 2.21 | 14 | 1 | 155.9 | 3 | 2 | 13.72 | 4.96 | 4.77 | 4.77 | NEUTRAL | 0 | 64 | 4 | 0.19 | C50H70O14 | 14 | 1 | 1 | | 7.4798909979587 | 8.0046147992531 | 0 | 15 | 15 | 2 | 3 |
437562 | COc1ccc(C[C@@H]2N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H]3Cc4ccc(O)c(Oc5ccc(C[C@H](N(C)C(=O)[C@H](C)NC2=O)C(=O)N3C)cc5)c4)cc1 | 756.84 | 2.02 | 9 | 4 | 186.92 | 3 | 1 | 11.26 | 2.27 | 7.75 | 7.75 | NEUTRAL | 3 | 55 | 0 | 0.31 | C40H48N6O9 | 15 | 4 | 1 | 7.576 | 7.6688991190125 | 7.6540523379583 | 16 | 16 | 16 | 1 | 14 |
336979 | CCOC(=O)c1[nH]c2ccccc2c1Sc3ccccc3OC | 327.4 | 4.72 | 4 | 1 | 76.62 | 6 | 0 | 13.92 | 4.96 | 3.73 | 3.73 | NEUTRAL | 3 | 23 | 1 | 0.66 | C18H17NO3S | 4 | 1 | 0 | | 5.150128749458 | 7.6240853580753 | 0 | 16 | 16 | 2 | 2 |
581398 | COc1cc2CC[C@H](NC(=O)CCCSSCCCC(=O)O[C@@H]3[C@H]4COC(=O)[C@@H]4[C@H](c5cc(OC)c(OC)c(OC)c5)c6cc7OCOc7cc36)C8=CC(=O)C(=CC=C8c2c(OC)c1OC)SC | 990.17 | 6.99 | 17 | 1 | 248.51 | 20 | 3 | 9.76 | 4.96 | 6.87 | 6.87 | NEUTRAL | 3 | 68 | 3 | 0.07 | C50H55NO14S3 | 15 | 1 | 2 | 6.3 | 5.24375 | 7.8259318245131 | 16 | 16 | 16 | 1 | 4 |
340299 | COc1ccc(Nc2oc(nn2)c3cccnc3NCc4ccccn4)cc1 | 374.4 | 3.05 | 7 | 2 | 97.99 | 7 | 0 | 9.76 | 4.43 | 2.6 | 2.6 | NEUTRAL | 4 | 28 | 0 | 0.51 | C20H18N6O2 | 8 | 2 | 0 | | 5.9375 | 8.2602376814812 | 0 | 16 | 16 | 2 | 2 |
480313 | COc1c(O)c(C(=O)C2=CN3C=CC=CC3N=C2)c(OC)c4ccoc14 | 352.34 | 1.87 | 6 | 1 | 84.5 | 4 | 0 | 6.03 | 8.51 | 3.6 | 1.68 | ZWITTERION | 2 | 26 | 1 | 0.85 | C19H16N2O5 | 7 | 1 | 0 | 10.312727272727 | 9.30625 | 8.3709821158877 | 16 | 16 | 16 | 1 | 14 |
245582 | COc1ccc(c(F)c1)c2cn3c(O)nc4CCN(Cc5ccccc5)Cc4c3n2 | 404.44 | 4.23 | 5 | 1 | 62.89 | 4 | 0 | 9.76 | 9.03 | 3.01 | 0.5 | BASE | 4 | 30 | 0 | 0.55 | C23H21FN4O2 | 6 | 1 | 0 | | 9.22 | 7.582306014219 | 0 | 16 | 16 | 1 | 1 |
1425131 | CC(C)(S)CCC(=O)Nc1ccc2[nH]c(cc2c1)C(=O)Nc3ccc4[nH]c(cc4c3)C(=O)N5C[C@@H](CCl)c6c5cc(OP(=O)(O)O)c7ccccc67 | 760.19 | 6.14 | 8 | 7 | 225.45 | 10 | 3 | 7.35 | 4.96 | 5.88 | 5.44 | NEUTRAL | 6 | 52 | 3 | 0.05 | C37H35ClN5O7PS | 12 | 6 | 3 | | 4.7181468450283 | 7.750073163734 | 0 | 16 | 16 | 1 | 3 |
1737906 | CO[C@@H]1\C=C\C=C(/C)\Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)CC(F)(F)F)[C@]3(C)O[C@H]3[C@H](C)[C@@H]4C[C@@]1(O)NC(=O)O4 | 675.09 | 4.44 | 9 | 2 | 136.16 | 6 | 1 | 9.76 | 3.75 | 4.05 | 4.05 | NEUTRAL | 1 | 46 | 1 | 0.42 | C31H38ClF3N2O9 | 11 | 2 | 1 | | 5.1574071212424 | 7.832374917854 | 0 | 16 | 16 | 2 | 2 |
1737908 | CO[C@@H]1\C=C\C=C(/C)\Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)C)[C@]3(C)O[C@H]3[C@H](C)[C@@H]4C[C@]1(NC(=O)O4)OC | 706.22 | 3.47 | 10 | 1 | 145.47 | 7 | 1 | 10.54 | 4.96 | 1.53 | 1.53 | NEUTRAL | 1 | 49 | 1 | 0.42 | C35H48ClN3O10 | 13 | 1 | 1 | | 5.3154791322038 | 7.6924408427443 | 0 | 17 | 17 | 2 | 3 |
344375 | COc1cc2C(=O)N(CCCn3ccnc3)C4=C(C(=O)c5ccccc45)c2cc1OC | 415.44 | 1.99 | 5 | 0 | 73.66 | 6 | 0 | 9.76 | 6.97 | 0.87 | 0.75 | NEUTRAL | 3 | 31 | 0 | 0.62 | C24H21N3O4 | 7 | 0 | 0 | 7.9817339955402 | 7.8922202310967 | 7.7048978319238 | 17 | 17 | 17 | 1 | 10 |
1516663 | COc1ccc(cc1)C2CC2c3ccc(OC)c(OC)c3OC | 314.38 | 3.87 | 4 | 0 | 36.92 | 6 | 0 | 9.76 | 8.92 | 3.85 | 2.62 | BASE | 2 | 23 | 0 | 0.81 | C19H22O4 | 4 | 0 | 0 | | 5.7412976465487 | 7.5532825400743 | 0 | 17 | 17 | 2 | 3 |
1763187 | CC(=C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]4[C@@]5(CCO[C@@H]5C[C@H](O)[C@@]4(C)C(=O)[C@H](OC(=O)C6CC6)C(=C1C)C2(C)C)OC(=O)C)C | 867.97 | 3.67 | 15 | 4 | 230.51 | 16 | 2 | 8.51 | 3.81 | 7.04 | 7 | NEUTRAL | 1 | 62 | 2 | 0.14 | C46H61NO15 | 16 | 4 | 1 | 8.346378749458 | 8.2612370585685 | 8.3326780348333 | 17 | 17 | 17 | 1 | 4 |
366759 | COc1cccc(c1)C(=O)O[C@H]2[C@@H]3[C@]45CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(=O)C)C6=C(C)[C@H](C[C@]2(O)C6(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)c7ccccc7)c8ccccc8C\C=C\C(=O)O5 | 907.95 | 3.8 | 15 | 4 | 230.52 | 8 | 2 | 9.76 | 4.96 | 3.82 | 3.82 | NEUTRAL | 3 | 66 | 2 | 0.19 | C50H53NO15 | 16 | 4 | 1 | | 6.8060976345686 | 7.6916251388803 | 0 | 17 | 17 | 2 | 3 |
207481 | CC1CN(CC(C)N1C)C(=O)N2Cc3c(ncn3c4ccc(F)cc24)c5ccc(F)cc5 | 437.49 | 3.93 | 3 | 0 | 44.61 | 1 | 0 | 9.76 | 7.87 | 3.52 | 3.02 | NEUTRAL | 3 | 32 | 0 | 0.58 | C24H25F2N5O | 6 | 0 | 0 | | 8.1296806227983 | 7.9842853015657 | 0 | 17 | 17 | 2 | 2 |
470623 | COc1ccc2C(=CCCCc2c1O)c3cc(OC)c(OC)c(OC)c3 | 356.41 | 4.53 | 5 | 1 | 57.15 | 5 | 0 | 9.94 | 4.96 | 2.11 | 2.11 | NEUTRAL | 2 | 26 | 0 | 0.85 | C21H24O5 | 5 | 1 | 0 | 9.3382606487915 | 7.8536167968717 | 8.3386041963994 | 17 | 17 | 17 | 6 | 13 |
366749 | CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@]34OC(=O)CCCCOc5ccccc5[C@H](NC(=O)c6ccccc6)[C@@H](O)C(=O)O[C@H]7C[C@@](O)([C@@H](OC(=O)c8ccccc8)[C@@H]24)C(C)(C)C1=C7C | 909.97 | 3.75 | 15 | 4 | 230.51 | 7 | 2 | 11.9 | 4.96 | 4.24 | 4.24 | NEUTRAL | 3 | 66 | 2 | 0.2 | C50H55NO15 | 16 | 4 | 1 | | 6.7655342623374 | 7.7152168642767 | 0 | 17 | 17 | 2 | 3 |
1737917 | CO[C@@H]1\C=C\C=C(/C)\C(OC(=O)C)c2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)C(C)C)[C@]3(C)O[C@H]3[C@H](C)[C@@H]4C[C@@]1(O)NC(=O)O4 | 693.18 | 3.86 | 11 | 2 | 162.46 | 7 | 2 | 9.76 | 4.96 | 4.04 | 4.04 | NEUTRAL | 1 | 48 | 1 | 0.4 | C34H45ClN2O11 | 13 | 2 | 1 | | 5.4084989807147 | 8.0194270187803 | 0 | 17 | 17 | 2 | 3 |
701977 | CC[C@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@H](C)\C=C\C=C(/C)\[C@H]2OC(=O)C[C@H](O)CC[C@@](C)(O)[C@H](CC[C@@H]2C)OC(=O)C | 538.71 | 4.13 | 8 | 3 | 125.82 | 10 | 1 | 9.76 | 4.96 | 2.38 | 2.38 | NEUTRAL | 0 | 38 | 2 | 0.28 | C30H50O8 | 8 | 3 | 0 | 8.8628571428571 | 7.0139847940658 | 7.926920844401 | 18 | 18 | 18 | 2 | 9 |
244983 | COc1cccc(c1)c2cn3c(O)nc4CCN(Cc5ccccc5)Cc4c3n2 | 386.45 | 4.03 | 5 | 1 | 62.89 | 4 | 0 | 9.76 | 9.56 | 3.01 | 0.5 | BASE | 4 | 29 | 0 | 0.57 | C23H22N4O2 | 6 | 1 | 0 | | 8.4388888888889 | 7.7189571840089 | 0 | 18 | 18 | 3 | 3 |
1518801 | COC(=O)c1cc(cn1C)c2ccc(NC(=O)c3nc(NC(=O)CCCOc4cc5N=C[C@@H]6CCCN6C(=O)c5cc4OC)cn3C)cc2 | 667.71 | 3.31 | 9 | 2 | 158.38 | 12 | 1 | 5.8 | 1.5 | 3.48 | 1.96 | ACID | 4 | 49 | 2 | 0.17 | C35H37N7O7 | 14 | 2 | 1 | 10.985925457786 | 7.375326309116 | 7.7323287353981 | 18 | 18 | 18 | 1 | 9 |
483718 | COc1ccc2c3CN4CCC[C@H]4Cc3c5cc(OC)c(OC)cc5c2c1 | 363.45 | 4.24 | 4 | 0 | 30.93 | 3 | 0 | 9.76 | 7.89 | 4.27 | 3.66 | NEUTRAL | 3 | 27 | 1 | 0.65 | C23H25NO3 | 4 | 0 | 0 | | 5.065798484136 | 7.7512231077053 | 0 | 18 | 18 | 1 | 3 |
486033 | CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cccc(OC)c4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(=C1C5(C)C)C | 873.98 | 3.61 | 16 | 4 | 239.74 | 18 | 2 | 11.75 | 4.96 | 4.37 | 4.37 | NEUTRAL | 1 | 62 | 2 | 0.12 | C45H63NO16 | 17 | 4 | 1 | 9.536 | 8.9666666666667 | 8.8505736594019 | 18 | 18 | 18 | 1 | 3 |
1737915 | CCC(=O)N(C)[C@@H](C)C(=O)O[C@H]1CC(=O)N(C)c2cc(C\C(=C\C=C\[C@@H](OC)[C@@]3(O)C[C@H](OC(=O)N3)[C@@H](C)[C@@H]4O[C@@]14C)\C)cc(OC)c2Cl | 706.22 | 3.73 | 10 | 2 | 156.47 | 7 | 1 | 4.39 | 2.48 | 1.24 | -1.71 | ACID | 1 | 49 | 1 | 0.4 | C35H48ClN3O10 | 13 | 2 | 1 | | 5.4557844434809 | 8.3444412001612 | 0 | 18 | 18 | 2 | 3 |
140333 | C[C@H]1C2C(OC13CCC(C)(C)O3)C=C4C5CCC6Cc7nc8C[C@@]9(C)C(CCC%10C9C[C@@H](O)[C@@]%11(C)C%10=CC%12O[C@]%13(CC[C@](C)(O)CO%13)C(C)C%11%12O)Cc8nc7C[C@]6(C)C5C[C@@H](O)[C@]24C | 881.19 | 5 | 10 | 4 | 143.62 | 0 | 1 | 13.58 | 2.35 | 6.28 | 6.28 | NEUTRAL | 1 | 64 | 1 | 0.26 | C54H76N2O8 | 10 | 4 | 0 | 9.448215330193 | 9.2710741583987 | 8.2450426849818 | 19 | 19 | 19 | 1 | 14 |
245562 | Oc1nc2CCN(Cc3ccccc3)Cc2c4nc(cn14)c5ccccc5 | 356.42 | 4.04 | 4 | 1 | 53.66 | 3 | 0 | 9.76 | 9.19 | 3.39 | 0.88 | BASE | 4 | 27 | 0 | 0.6 | C22H20N4O | 5 | 1 | 0 | | 7.8303979401486 | 7.568812657411 | 0 | 19 | 19 | 3 | 3 |
140399 | C[C@H]1C2CCC3C4CCC5Cc6nc7C[C@@]8(C)C(CCC9C8C[C@@H](O)[C@@]%10(C)C9=CC%11OC%12(O[C@](C)(CO)C[C@H]%12O)[C@@H](C)C%10%11O)Cc7nc6C[C@]5(C)C4CC(=O)[C@]23CO[C@@]1%13OC(C)(C)C[C@H]%13O | 913.19 | 3.63 | 12 | 5 | 180.92 | 1 | 2 | 13.46 | 2.38 | 6 | 6 | NEUTRAL | 1 | 66 | 1 | 0.26 | C54H76N2O10 | 12 | 5 | 1 | 10.794849058626 | 10.246822772802 | 8.6099872234862 | 19 | 19 | 19 | 1 | 14 |
210319 | CC(=C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@H]4[C@@](C)([C@@H](O)C[C@H]5OC[C@@]45OC(=O)C)C(=O)[C@H](OC(=O)C)C(=C1C)C2(C)C)C | 827.91 | 2.85 | 15 | 4 | 230.51 | 15 | 2 | 11.5 | 4.96 | 3.19 | 3.19 | NEUTRAL | 1 | 59 | 2 | 0.15 | C43H57NO15 | 16 | 4 | 1 | 9.0988888888889 | 9.0715789473684 | 9.0341428149675 | 19 | 19 | 19 | 1 | 6 |
1737914 | CO[C@@H]1\C=C\C=C(/C)\Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)C(C)C)[C@]3(C)O[C@H]3[C@H](C)[C@@H]4C[C@@]1(O)NC(=O)O4 | 720.25 | 4.2 | 10 | 2 | 156.47 | 7 | 1 | 2.07 | 4.96 | 2.61 | -1.13 | ACID | 1 | 50 | 1 | 0.39 | C36H50ClN3O10 | 13 | 2 | 1 | | 5.5877016537772 | 8.2325339541044 | 0 | 19 | 19 | 2 | 4 |
244952 | COc1ccc(cc1)c2cn3c(O)nc4CCN(Cc5ccccc5)Cc4c3n2 | 386.45 | 4.03 | 5 | 1 | 62.89 | 4 | 0 | 9.76 | 9.5 | 3.2 | 0.7 | BASE | 4 | 29 | 0 | 0.57 | C23H22N4O2 | 6 | 1 | 0 | | 8.345808562605 | 7.644542227862 | 0 | 19 | 19 | 4 | 4 |
210320 | CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C=C(C)C)C(=C1C5(C)C)C | 841.94 | 3.51 | 15 | 4 | 230.52 | 16 | 2 | 11.5 | 4.96 | 3.7 | 3.7 | NEUTRAL | 1 | 60 | 2 | 0.14 | C44H59NO15 | 16 | 4 | 1 | 9.612 | 8.7684955883397 | 9.2593621216693 | 20 | 20 | 20 | 1 | 12 |
366779 | COc1cc(cc(OC)c1OC)c2nncn2c3ccc4c(ccn4C)c3 | 364.4 | 3.35 | 5 | 0 | 63.33 | 5 | 0 | 9.76 | 1.57 | 3.38 | 3.38 | NEUTRAL | 4 | 27 | 0 | 0.54 | C20H20N4O3 | 7 | 0 | 0 | 7.9366666666667 | 6.1145 | 7.5931367827024 | 20 | 20 | 20 | 2 | 5 |
425451 | C[C@@H]1[C@@]2(CC[C@@](C)(O)CO2)O[C@H]3C=C4[C@@H]5CC[C@H]6Cc7nc8C[C@@]9(C)[C@@H](CC[C@H]%10[C@@H]9C[C@@H](O)[C@@]%11(C)C%10=C[C@@H]%12O[C@]%13(CC[C@](C)(O)CO%13)[C@@H](C)[C@]%11%12O)Cc8nc7C[C@]6(C)[C@H]5C[C@@H](O)[C@]4(C)[C@@]13O | 913.19 | 3.46 | 12 | 6 | 184.08 | 0 | 3 | 13.36 | 2.61 | 3.68 | 3.68 | NEUTRAL | 1 | 66 | 1 | 0.21 | C54H76N2O10 | 12 | 6 | 2 | 8.5195836392241 | 8.436892412528 | 8.2525105941243 | 21 | 21 | 21 | 1 | 15 |
1608644 | O=S(=O)(CCCCCCN\C(=N/C#N)\Nc1ccncc1)N(OCCN2CCOCC2)C3CCCCC3 | 535.7 | 2.26 | 10 | 2 | 140.56 | 16 | 1 | 12.76 | 4.43 | 4.71 | 4.71 | NEUTRAL | 1 | 37 | 5 | 0.11 | C25H41N7O4S | 11 | 2 | 1 | 8.2967381802414 | 6.9677616952413 | 7.6609345592048 | 21 | 21 | 21 | 2 | 10 |
393895 | COc1ccc2c3CN4CCCC4Cc3c5cc(OC)c(OC)cc5c2c1 | 363.45 | 4.24 | 4 | 0 | 30.93 | 3 | 0 | 9.76 | 7.89 | 4.27 | 3.66 | NEUTRAL | 3 | 27 | 1 | 0.65 | C23H25NO3 | 4 | 0 | 0 | 7.9295617389686 | 6.8690624285566 | 7.9056524410201 | 21 | 21 | 21 | 1 | 10 |
308266 | OCc1cc(Nc2c3ccccc3nc4ccccc24)cc(OCCN(CCCl)CCCl)c1 | 484.42 | 5.75 | 5 | 2 | 57.62 | 11 | 1 | 9.76 | 7.91 | 3.57 | 3.51 | NEUTRAL | 4 | 33 | 2 | 0.21 | C26H27Cl2N3O2 | 5 | 2 | 1 | 8.197 | 8.1419047619048 | 7.8913583046435 | 21 | 21 | 21 | 1 | 5 |
1521655 | COC(=O)c1sc2nc(C)ccc2c1Nc3cc(OC)c(OC)c(OC)c3 | 388.44 | 3.67 | 7 | 1 | 107.15 | 7 | 0 | 9.76 | 8.49 | 0.03 | -1.09 | NEUTRAL | 3 | 27 | 1 | 0.62 | C19H20N2O5S | 7 | 1 | 0 | 9.02 | 7.1061842198722 | 7.6782011063734 | 25 | 25 | 25 | 1 | 10 |
210075 | CC(C)C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@H]4[C@@](C)([C@@H](O)C[C@H]5OC[C@@]45OC(=O)C)C(=O)[C@H](OC(=O)C)C(=C1C)C2(C)C | 829.93 | 2.96 | 15 | 4 | 230.51 | 16 | 2 | 11.5 | 4.96 | 5.81 | 5.81 | NEUTRAL | 1 | 59 | 2 | 0.14 | C43H59NO15 | 16 | 4 | 1 | 8.564 | 7.1227056020813 | 8.4025730661956 | 25 | 25 | 25 | 2 | 9 |
554594 | CN(C)C(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C=C(F)F)C(=C1C5(C)C)C | 864.88 | 2.37 | 15 | 4 | 233.75 | 15 | 2 | 10.88 | 4.96 | 3.77 | 3.77 | NEUTRAL | 1 | 61 | 2 | 0.15 | C42H54F2N2O15 | 17 | 4 | 1 | 8.9222222222222 | 7.1495629321477 | 8.8559082809989 | 26 | 26 | 26 | 2 | 9 |
504416 | COc1ccc(\C=C/c2cc(Cl)c(OC)c(OC)c2)cc1O | 320.77 | 4.19 | 4 | 1 | 47.92 | 5 | 0 | 9.63 | 4.96 | 3.88 | 3.87 | NEUTRAL | 2 | 22 | 1 | 0.84 | C17H17ClO4 | 4 | 1 | 0 | 7.8320734471226 | 4.9902787738442 | 7.3696724122315 | 27 | 27 | 27 | 1 | 19 |
1817455 | COc1ccc2NC(=O)[C@@]3(C[C@H]3c4ccc5c(\C=C\c6ccc(CN(C)C)cc6)n[nH]c5c4)c2c1 | 464.56 | 4.73 | 4 | 2 | 70.24 | 6 | 0 | 8.95 | 4.96 | 0.34 | 0.32 | NEUTRAL | 4 | 35 | 0 | 0.43 | C29H28N4O2 | 6 | 2 | 0 | 8.3333333333333 | 6.1996795949953 | 8.0820093293227 | 27 | 27 | 27 | 10 | 16 |
523099 | COc1ccc(cc1O)C(=C)c2cc(OC)c(OC)c(OC)c2 | 316.35 | 3.55 | 5 | 1 | 57.15 | 6 | 0 | 9.81 | 4.96 | 2.84 | 2.83 | NEUTRAL | 2 | 23 | 0 | 0.88 | C18H20O5 | 5 | 1 | 0 | 8.4325623943624 | 7.5095801824506 | 7.9653445040254 | 28 | 28 | 28 | 1 | 4 |
88859 | CO[C@@H]1\C=C\C=C(/C)\Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)C)[C@]3(C)O[C@H]3[C@H](C)[C@@H]4C[C@@]1(O)NC(=O)O4 | 692.2 | 3.07 | 10 | 2 | 156.47 | 6 | 1 | 9.82 | 4.96 | 3.63 | 3.62 | NEUTRAL | 1 | 48 | 1 | 0.43 | C34H46ClN3O10 | 13 | 2 | 1 | 9.7858298062406 | 6.837988278721 | 8.7980608633777 | 28 | 28 | 28 | 2 | 12 |
1817461 | O=C1Nc2ccccc2[C@]13C[C@H]3c4ccc5c(\C=C\c6ccc(CN7CCOCC7)cc6)n[nH]c5c4 | 476.57 | 4.43 | 4 | 2 | 70.25 | 5 | 0 | 3.9 | 4.96 | 3.87 | 0.88 | ACID | 4 | 36 | 0 | 0.45 | C30H28N4O2 | 6 | 2 | 0 | 8 | 5.8701353857864 | 7.6799576432925 | 29 | 29 | 29 | 10 | 18 |
380615 | COc1cc(Sc2c[nH]c3ccc(F)cc23)cc(OC)c1OC | 333.38 | 4.4 | 4 | 1 | 68.78 | 5 | 0 | 9.76 | 4.96 | 2.94 | 2.94 | NEUTRAL | 3 | 23 | 0 | 0.75 | C17H16FNO3S | 4 | 1 | 0 | | 5.1963232767818 | 7.6924915826013 | 0 | 31 | 31 | 2 | 2 |
380608 | COc1cc(Sc2c(C)[nH]c3ccccc23)cc(OC)c1OC | 329.41 | 4.34 | 4 | 1 | 68.78 | 5 | 0 | 9.76 | 4.96 | 3.29 | 3.29 | NEUTRAL | 3 | 23 | 0 | 0.76 | C18H19NO3S | 4 | 1 | 0 | | 5.2517412393472 | 7.8196088208958 | 0 | 31 | 31 | 2 | 2 |
380619 | COc1ccc2[nH]cc(Sc3cc(OC)c(OC)c(OC)c3)c2c1 | 345.41 | 4.18 | 5 | 1 | 78.01 | 6 | 0 | 9.76 | 4.96 | 2.39 | 2.39 | NEUTRAL | 3 | 24 | 0 | 0.73 | C18H19NO4S | 5 | 1 | 0 | | 5.3685154328956 | 7.6588997289512 | 0 | 31 | 31 | 2 | 2 |
382088 | C[C@@H](\C=C/C=C)[C@@H]1OC(=O)\C=C/C=C/[C@@H](C)[C@@H](O)C[C@H](O)\C=C/[C@H](C)[C@H](O)[C@@H](C)C[C@@H](C)CC[C@@H](O)[C@@H]1C | 532.75 | 5.47 | 6 | 4 | 107.22 | 3 | 2 | 9.76 | 4.96 | 5.6 | 5.6 | NEUTRAL | 0 | 38 | 3 | 0.22 | C32H52O6 | 6 | 4 | 1 | 8.467 | 7.1711898231414 | 8.1616280869545 | 31 | 31 | 31 | 1 | 10 |
1733451 | COc1ccc(c(OC)c1)c2cccc(n2)c3ccc(OC)c(O)c3 | 337.37 | 4.28 | 5 | 1 | 60.81 | 5 | 0 | 4.5 | 6.85 | 4.56 | 0.51 | ACID | 3 | 25 | 0 | 0.75 | C20H19NO4 | 5 | 1 | 0 | 8.1833333333333 | 4.9390736080399 | 7.8416793832558 | 32 | 32 | 32 | 2 | 6 |
336995 | CCOC(=O)c1[nH]c2ccccc2c1Sc3cccc(OC)c3 | 327.4 | 4.72 | 4 | 1 | 76.62 | 6 | 0 | 13.9 | 4.96 | 4.07 | 4.07 | NEUTRAL | 3 | 23 | 1 | 0.66 | C18H17NO3S | 4 | 1 | 0 | | 5.332142762691 | 7.5934524614201 | 0 | 32 | 32 | 2 | 3 |
1425128 | CSSCCC(=O)Nc1ccc2[nH]c(cc2c1)C(=O)Nc3ccc4[nH]c(cc4c3)C(=O)N5C[C@@H](CCl)c6c5cc(OP(=O)(O)O)c7ccccc67 | 764.21 | 6.01 | 9 | 6 | 237.26 | 11 | 3 | 9.76 | 5.68 | 4.95 | 4.94 | NEUTRAL | 6 | 51 | 4 | 0.04 | C35H31ClN5O7PS2 | 12 | 6 | 3 | 9.1866666666667 | 5.4607653197614 | 8.2245097206183 | 33 | 33 | 33 | 1 | 4 |
1425129 | CSSC(C)(C)CCC(=O)Nc1ccc2[nH]c(cc2c1)C(=O)Nc3ccc4[nH]c(cc4c3)C(=O)N5C[C@@H](CCl)c6c5cc(OP(=O)(O)O)c7ccccc67 | 806.29 | 6.91 | 9 | 6 | 237.26 | 12 | 3 | 2.44 | 10.88 | 6.67 | 3.75 | ZWITTERION | 6 | 54 | 3 | 0.04 | C38H37ClN5O7PS2 | 12 | 6 | 3 | 9.1566666666667 | 5.3614632981678 | 8.4558762609651 | 33 | 33 | 33 | 1 | 4 |
1817462 | COc1ccc2NC(=O)[C@@]3(C[C@H]3c4ccc5c(\C=C\c6ccc(CN7CCOCC7)cc6)n[nH]c5c4)c2c1 | 506.59 | 4.41 | 5 | 2 | 79.48 | 6 | 1 | 9.76 | 4.96 | 5.71 | 5.71 | NEUTRAL | 4 | 38 | 0 | 0.41 | C31H30N4O3 | 7 | 2 | 0 | 8 | 6.2693325910996 | 7.5487337902737 | 34 | 34 | 34 | 10 | 18 |
12588 | COc1ccc(C[C@H]2NC(=O)\C=C\C[C@H](OC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CNC2=O)[C@H](C)[C@H]3O[C@@H]3c4ccccc4)cc1Cl | 655.18 | 5.52 | 8 | 2 | 132.56 | 8 | 2 | 12.83 | 4.96 | 3.36 | 3.36 | NEUTRAL | 2 | 46 | 1 | 0.36 | C35H43ClN2O8 | 10 | 2 | 1 | 10.480203971735 | 7.891824569163 | 10.154442456177 | 35 | 35 | 35 | 3 | 14 |
360604 | COc1ccc(\C=C/c2cc(OC)c(OC)c(OC)c2N)cc1 | 315.36 | 3 | 5 | 1 | 62.94 | 6 | 0 | 9.76 | 4.41 | 3.11 | 3.11 | NEUTRAL | 2 | 23 | 2 | 0.66 | C18H21NO4 | 5 | 2 | 0 | | 5.8776894116887 | 7.4678903516462 | 0 | 36 | 36 | 2 | 6 |
306312 | CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](\C=C(/C)\C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1 | 473.65 | 1.47 | 5 | 3 | 98.74 | 11 | 0 | 4.68 | 7.86 | 5.03 | 2.41 | ACID | 1 | 34 | 1 | 0.42 | C27H43N3O4 | 7 | 3 | 0 | 8.655 | 7.7334050295174 | 8.52248747697 | 36 | 36 | 36 | 3 | 13 |
1952470 | COc1cc(C(=O)c2cccc3c2ccn3C)c(O)c(OC)c1OC | 341.36 | 3.44 | 5 | 1 | 69.92 | 5 | 0 | 7.86 | 4.96 | 2.81 | 2.68 | NEUTRAL | 3 | 25 | 1 | 0.72 | C19H19NO5 | 6 | 1 | 0 | | 5.8206610392262 | 7.6682263264883 | 0 | 38 | 38 | 2 | 4 |
177882 | CCCCCCCCCCCC[C@H](O)[C@@H]1CC[C@H](O1)[C@@H](O)CCCCCCC(O)CCCCC[C@@H](O)CC2=C[C@H](C)OC2=O | 624.93 | 9.24 | 7 | 4 | 116.45 | 28 | 2 | 9.76 | 4.96 | 7.03 | 7.03 | NEUTRAL | 0 | 44 | 2 | 0.05 | C37H68O7 | 7 | 4 | 1 | | 4.7106618112524 | 7.7905879222805 | 0 | 39 | 39 | 1 | 13 |
425283 | C[C@H]1[C@H]2CC=C3[C@@H]4CC[C@H]5Cc6nc7C[C@@]8(C)[C@@H](CC[C@@H]9[C@@H]8C[C@@H](O)[C@@]%10(C)C9=C[C@@H]%11O[C@]%12(O[C@](C)(CO)C[C@H]%12O)[C@@H](C)[C@]%10%11O)Cc7nc6C[C@]5(C)[C@H]4CC(=O)[C@]23CO[C@@]1%13OC(C)(C)C[C@H]%13O | 911.17 | 3.38 | 12 | 5 | 180.92 | 1 | 2 | 13.46 | 2.37 | 5.48 | 5.48 | NEUTRAL | 1 | 66 | 1 | 0.26 | C54H74N2O10 | 12 | 5 | 1 | 9.3485418667997 | 9.4381047708366 | 8.2861011601791 | 40 | 40 | 40 | 1 | 22 |
62208 | CCCCCC[C@H](O)CCC[C@H](O)[C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@H](O)CCCCCCCCCCCCC3=C[C@H](C)OC3=O | 622.92 | 9.04 | 7 | 3 | 105.45 | 25 | 2 | 9.76 | 4.96 | 6.96 | 6.96 | NEUTRAL | 0 | 44 | 2 | 0.07 | C37H66O7 | 7 | 3 | 1 | 8.8166666666667 | 6.1993305140713 | 8.1065678245336 | 40 | 40 | 40 | 2 | 29 |
1604872 | COc1ccc2C(=CCCCc2c1N)c3cc(OC)c(OC)c(OC)c3 | 355.43 | 4.02 | 5 | 1 | 62.94 | 5 | 0 | 9.76 | 4.48 | 2.57 | 2.57 | NEUTRAL | 2 | 26 | 1 | 0.82 | C21H25NO4 | 5 | 2 | 0 | 9.0653123112826 | 6.164558735171 | 8.9684769564356 | 41 | 41 | 41 | 2 | 6 |
369737 | COc1ccc2c(n[nH]c2c1C#CCO)C(=O)c3cc(OC)c(OC)c(OC)c3 | 396.39 | 3.23 | 7 | 2 | 102.9 | 8 | 0 | 10.43 | 4.96 | 2.44 | 2.44 | NEUTRAL | 3 | 29 | 2 | 0.45 | C21H20N2O6 | 8 | 2 | 0 | 9.0333333333333 | 7.3001855066348 | 8.9443520214381 | 43 | 43 | 43 | 2 | 9 |
614816 | COc1cc(\C=C\C(=O)C(CCOC(=O)CCC(NC(=O)c2ccc(NCc3cnc4N=C(N)NC(=O)c4n3)cc2)C(=O)O)C(=O)\C=C\c5ccc(O)c(OC)c5)ccc1O | 835.81 | 3.6 | 17 | 7 | 291.04 | 21 | 3 | 3.53 | 1.8 | 1.11 | -2.82 | ACID | 4 | 61 | 3 | 0.04 | C42H41N7O12 | 19 | 8 | 2 | 7.8056604612638 | 7.8061508952375 | 7.8326706846877 | 44 | 44 | 44 | 1 | 26 |
6088 | COc1ccc(\C=C(/C)\C(=O)c2cc(OC)c(OC)c(OC)c2)cc1O | 358.39 | 3.84 | 6 | 1 | 74.22 | 7 | 0 | 9.51 | 4.96 | 2.62 | 2.62 | NEUTRAL | 2 | 26 | 2 | 0.6 | C20H22O6 | 6 | 1 | 0 | 9.586 | 6.4479348503826 | 8.9100692962647 | 44 | 44 | 44 | 4 | 13 |
1623452 | CSCC[C@H]1NC(=O)C[C@@H]2OC(=O)C[C@H](O)[C@H](NC(=O)[C@@H](CSSCC\C=C\2)NC1=O)C(C)C | 533.72 | 0.88 | 9 | 4 | 209.73 | 4 | 1 | 9.76 | 10.58 | 10.68 | 4.8 | BASE | 0 | 34 | 3 | 0.23 | C22H35N3O6S3 | 9 | 4 | 0 | 8.839732085521 | 8.4855372827325 | 8.1600762930894 | 44 | 44 | 44 | 4 | 29 |
54712 | CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)c3nccs3)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C | 785.09 | 4.82 | 8 | 2 | 161.65 | 21 | 1 | 13.81 | 7.4 | 5.44 | 5.14 | NEUTRAL | 2 | 55 | 0 | 0.18 | C42H68N6O6S | 12 | 2 | 1 | 8.2122155133656 | 8.2298733100479 | 8.0714763817737 | 44 | 44 | 44 | 4 | 14 |
1521562 | COc1ccc(OC)c(c1)c2noc(Nc3ccc(C)c(F)c3)n2 | 329.33 | 3.97 | 5 | 1 | 69.41 | 5 | 0 | 9.76 | 8.29 | 3.75 | 2.82 | NEUTRAL | 3 | 24 | 0 | 0.77 | C17H16FN3O3 | 6 | 1 | 0 | | 4.1707260038884 | 7.7572759777522 | 0 | 45 | 45 | 1 | 1 |
1521557 | COc1cccc(c1)c2noc(Nc3ccc4OCCOc4c3)n2 | 325.32 | 3.08 | 6 | 1 | 78.64 | 4 | 0 | 13.73 | 9.04 | 5.15 | 3.5 | BASE | 3 | 24 | 0 | 0.79 | C17H15N3O4 | 7 | 1 | 0 | | 5.3359980858959 | 7.9544117672742 | 0 | 45 | 45 | 1 | 1 |
1570542 | NC1CCC(CC1)Nc2nc(NCc3ccc(nc3)c4ccccc4O)c5ncn(C6CCCC6)c5n2 | 498.62 | 4.52 | 8 | 4 | 126.8 | 7 | 0 | 9.76 | 5.01 | 7.28 | 7.28 | NEUTRAL | 4 | 37 | 0 | 0.29 | C28H34N8O | 9 | 5 | 0 | 7.7116666666667 | 5.9068888888889 | 7.6843747053872 | 45 | 45 | 45 | 10 | 15 |
1521581 | COc1cccc(c1)c2noc(Nc3ccc4OCOc4c3)n2 | 311.29 | 3.06 | 6 | 1 | 78.64 | 4 | 0 | 9.76 | 9.67 | 3.54 | 1.33 | BASE | 3 | 23 | 0 | 0.8 | C16H13N3O4 | 7 | 1 | 0 | | 5.3281703638378 | 7.8889006507558 | 0 | 45 | 45 | 1 | 1 |
1521558 | COc1cccc(c1)c2noc(Nc3ccc(OC)c(Cl)c3)n2 | 331.75 | 3.94 | 5 | 1 | 69.41 | 5 | 0 | 13.7 | 8.36 | 4.72 | 3.56 | NEUTRAL | 3 | 23 | 0 | 0.77 | C16H14ClN3O3 | 6 | 1 | 0 | | 5.2740272075816 | 8.0291855362898 | 0 | 45 | 45 | 1 | 1 |
1521563 | COc1ccc(OC)c(c1)c2noc(Nc3ccc4OCCOc4c3)n2 | 355.34 | 3.06 | 7 | 1 | 87.87 | 5 | 0 | 9.76 | 0.31 | 7.38 | 7.38 | NEUTRAL | 3 | 26 | 0 | 0.75 | C18H17N3O5 | 8 | 1 | 0 | | 4.9784123702817 | 7.912108701683 | 0 | 45 | 45 | 1 | 1 |
1521580 | CCOc1ccc(Nc2onc(n2)c3cccc(OC)c3)cc1 | 311.34 | 3.63 | 5 | 1 | 69.41 | 6 | 0 | 9.22 | 4.96 | 3.89 | 3.88 | NEUTRAL | 3 | 23 | 0 | 0.75 | C17H17N3O3 | 6 | 1 | 0 | | 5.3728443654939 | 7.9983973279208 | 0 | 45 | 45 | 1 | 1 |
1788672 | COc1ccc(C(=O)NC(=O)Nc2ccc3\C(=C\c4[nH]c(C)c(C(=O)NCCN5CCCC5)c4C)\C(=O)Nc3c2)c(F)c1 | 588.63 | 3.31 | 6 | 5 | 144.66 | 8 | 1 | 9.75 | 9.09 | 3.33 | 1.65 | BASE | 3 | 43 | 1 | 0.26 | C31H33FN6O5 | 11 | 5 | 1 | 8.36 | 5.1258942898869 | 8.0118072086463 | 47 | 47 | 47 | 34 | 38 |
486020 | CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cccc(OC)c4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C=C(C)C)C(=C1C5(C)C)C | 871.96 | 3.5 | 16 | 4 | 239.74 | 17 | 2 | 11.5 | 4.96 | 4.24 | 4.24 | NEUTRAL | 1 | 62 | 2 | 0.13 | C45H61NO16 | 17 | 4 | 1 | 8.7761111111111 | 7.900620599131 | 8.6807568780635 | 48 | 48 | 48 | 2 | 11 |
1947752 | CC\C(=C(\c1ccc(\C=C\C(=O)O)cc1)/c2ccc3[nH]ncc3c2)\c4ccc(F)cc4Cl | 446.9 | 6.81 | 3 | 2 | 65.97 | 6 | 1 | 4.49 | 1.2 | 5.61 | 2.76 | ACID | 4 | 32 | 2 | 0.25 | C26H20ClFN2O2 | 4 | 2 | 1 | 8.0985450648658 | 5.8886268041014 | 7.8321295697101 | 50 | 50 | 50 | 15 | 21 |
1623543 | COc1ccc2N(CCC(O)c2c1)c3nc(C)nc4ccccc34 | 321.37 | 2.93 | 5 | 1 | 58.48 | 2 | 0 | 1.82 | 4.96 | 3.51 | 0.01 | ACID | 3 | 24 | 0 | 0.79 | C19H19N3O2 | 5 | 1 | 0 | 7.7369004629469 | 6.0157943558289 | 7.5610951686244 | 50 | 50 | 50 | 2 | 5 |
361088 | COc1ccc(cc1)S(=O)(=O)N2CCc3cccc(NC(=O)c4ccncc4)c23 | 409.46 | 2.22 | 5 | 1 | 96.98 | 5 | 0 | 11.18 | 3.43 | 2.7 | 2.7 | NEUTRAL | 3 | 29 | 0 | 0.7 | C21H19N3O4S | 7 | 1 | 0 | 8.0333333333333 | 6.2068283814451 | 7.943669908346 | 51 | 51 | 51 | 2 | 6 |
361102 | COc1ccc(cc1)S(=O)(=O)N2CCc3cccc(NC(=O)c4occc4)c23 | 398.43 | 2.76 | 4 | 1 | 97.23 | 5 | 0 | 12.23 | 0.58 | 2.91 | 2.91 | NEUTRAL | 3 | 28 | 0 | 0.72 | C20H18N2O5S | 7 | 1 | 0 | 8.0016666666667 | 6.1334348939352 | 7.7519626850846 | 51 | 51 | 51 | 2 | 6 |
1579662 | COc1ccc2N(CCCc2c1)c3nc(Cl)nc4ccccc34 | 325.79 | 5.05 | 4 | 0 | 38.25 | 2 | 1 | 9.76 | 4.96 | 4.84 | 4.84 | NEUTRAL | 3 | 23 | 1 | 0.62 | C18H16ClN3O | 4 | 0 | 1 | 8.7876702993959 | 6.5558034205107 | 8.2946642566251 | 52 | 52 | 52 | 2 | 7 |
1180204 | CC[C@H](C)[C@H]1NC(=O)[C@H]2CSSCC\C=C\[C@H](CC(=O)N[C@H](CCSC)C(=O)N2)OC(=O)C[C@@H]1O | 547.75 | 1.34 | 9 | 4 | 209.73 | 5 | 1 | 12.72 | 4.96 | 1.48 | 1.48 | NEUTRAL | 0 | 35 | 3 | 0.22 | C23H37N3O6S3 | 9 | 4 | 0 | 8.6600487238858 | 7.8173876673072 | 7.8092599782469 | 53 | 53 | 53 | 8 | 33 |
1287061 | COc1ccc(CC2NC(=O)\C=C\CC(OC(=O)C(CC(C)C)OC(=O)C(C)CNC2=O)C(C)C3OC3c4ccccc4)cc1Cl | 655.18 | 5.52 | 8 | 2 | 132.56 | 8 | 2 | 6.11 | 4.96 | 2.47 | 0.93 | ACID | 2 | 46 | 1 | 0.36 | C35H43ClN2O8 | 10 | 2 | 1 | | 10.479280701754 | 7.6557371349563 | 0 | 57 | 57 | 1 | 57 |
210339 | CC(=C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]4[C@@]5(CO[C@@H]5C[C@H](O)[C@@]4(C)C(=O)[C@H](OC(=O)C6CC6)C(=C1C)C2(C)C)OC(=O)C)C | 853.95 | 3.61 | 15 | 4 | 230.52 | 16 | 2 | 11.5 | 4.96 | 3.58 | 3.58 | NEUTRAL | 1 | 61 | 2 | 0.14 | C45H59NO15 | 16 | 4 | 1 | | 7.3770310750262 | 8.676647270142 | 0 | 60 | 60 | 2 | 20 |
542568 | CC(=NNC(=Nc1ccccc1Cl)S)c2ccccn2 | 304.8 | 3.8 | 5 | 2 | 88.44 | 4 | 0 | -2.98 | 8.03 | 3.52 | 1.5 | ACID | 2 | 20 | 4 | 0.39 | C14H13ClN4S | 4 | 1 | 0 | 8.4533267883116 | 5.5799510491337 | 8.066947778591 | 63 | 63 | 63 | 16 | 21 |
1179929 | Nc1nc(Nc2ccc(cc2)[C@@H]3CC[C@H](CC3)N4CCOCC4)nn1c5ccccn5 | 419.52 | 3.95 | 7 | 2 | 94.12 | 5 | 0 | 9.76 | 7.95 | 3.19 | 2.55 | NEUTRAL | 3 | 31 | 0 | 0.65 | C23H29N7O | 8 | 3 | 0 | 7.9433820026016 | 7.0914795271175 | 7.4073925074131 | 63 | 63 | 63 | 15 | 22 |
1536075 | Cl.Cl.Cl.COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC | 369.42 | 2.78 | 8 | 3 | 117.54 | 6 | 0 | 3.36 | 4.96 | 2.1 | -1.57 | ACID | 3 | 27 | 0 | 0.61 | C19H26Cl3N5O3 | 8 | 5 | 0 | | 5.8345280263729 | 8.4049549086727 | 0 | 67 | 67 | 2 | 2 |
1623546 | COc1ccc2N(CC(=O)Nc2c1)c3nc(C)nc4ccccc34 | 320.35 | 2.43 | 5 | 1 | 67.34 | 2 | 0 | 9.76 | 4.96 | 3.39 | 3.39 | NEUTRAL | 3 | 24 | 0 | 0.79 | C18H16N4O2 | 6 | 1 | 0 | 8.6181228615699 | 6.1148195743241 | 8.2825312552175 | 68 | 68 | 68 | 2 | 5 |
1308993 | Cl.OCCN(CCO)CCNc1c2ccccc2nc3cccc(c13)[N+](=O)[O-] | 370.4 | 2.12 | 7 | 3 | 114.44 | 9 | 0 | 9.76 | 4.96 | 3.18 | 2.69 | | 3 | 27 | 3 | 0.3 | C19H23ClN4O4 | 8 | 3 | 0 | | 8.3478571428571 | 7.4884839944595 | 0 | 70 | 70 | 1 | 70 |
384880 | COc1ccc2c3CN4CCC[C@@H]4Cc3c5cc(OC)c(OC)cc5c2c1 | 363.45 | 4.24 | 4 | 0 | 30.93 | 3 | 0 | 9.76 | 7.89 | 4.27 | 3.66 | NEUTRAL | 3 | 27 | 1 | 0.65 | C23H25NO3 | 4 | 0 | 0 | 7.9647619047619 | 6.6201947857524 | 7.8357081810773 | 74 | 74 | 74 | 2 | 19 |
1335704 | Nc1cc(c(cn1)c2cc(nc(n2)N3CCOCC3)N4CCOCC4)C(F)(F)F | 410.39 | 2.34 | 8 | 1 | 89.63 | 4 | 0 | 9.76 | 4.76 | 6.26 | 6.26 | NEUTRAL | 2 | 29 | 0 | 0.82 | C18H21F3N6O2 | 8 | 2 | 0 | 9.453359976933 | 5.66298114393 | 9.0226400217199 | 74 | 74 | 74 | 12 | 23 |
1521637 | CC[C@H](C)[C@@H]([C@@H](CC(=O)NC[C@H]1O[C@@H]([C@@H](OC)[C@@H]1OC)C(=O)NCCc2ccccc2)OC)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)C)C(C)C | 705.92 | 2.26 | 9 | 4 | 156.56 | 21 | 1 | 9.59 | 6.56 | 1.81 | 1.74 | NEUTRAL | 1 | 50 | 0 | 0.15 | C37H63N5O8 | 13 | 4 | 1 | 7.96 | 4.8781662120845 | 7.8867279256333 | 82 | 82 | 82 | 2 | 5 |
161178 | COc1ccc(\C=C/c2cc(OC)c(OC)c(OC)c2)cc1N | 315.36 | 3 | 5 | 1 | 62.94 | 6 | 0 | 9.76 | 8.42 | 5.86 | 4.28 | NEUTRAL | 2 | 23 | 2 | 0.66 | C18H21NO4 | 5 | 2 | 0 | 7.9176404833756 | 6.441422099841 | 7.5625607291895 | 93 | 93 | 93 | 2 | 25 |
152957 | C[C@H]1CCC[C@H]2O[C@H]2C[C@H](OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O)\C(=C\c3csc(C)n3)\C | 493.66 | 3.57 | 7 | 2 | 137.49 | 2 | 0 | 13.57 | 2.56 | -0.09 | -0.09 | NEUTRAL | 1 | 34 | 1 | 0.6 | C26H39NO6S | 7 | 2 | 0 | 8.3130042850949 | 8.7083924158648 | 7.9608441022455 | 105 | 105 | 105 | 2 | 69 |
334592 | COc1ccc2c3CN4CCCC[C@@H]4Cc3c5cc(OC)c(OC)cc5c2c1 | 377.48 | 4.69 | 4 | 0 | 30.93 | 3 | 0 | 9.76 | 7.89 | 4.8 | 4.19 | NEUTRAL | 3 | 28 | 1 | 0.62 | C24H27NO3 | 4 | 0 | 0 | 8.6076 | 7.9580465178734 | 7.8587108466857 | 116 | 116 | 116 | 2 | 84 |
1915 | COc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1 | 325.37 | 2.43 | 7 | 2 | 109.17 | 4 | 0 | 9.76 | 6.69 | 1.97 | 1.93 | NEUTRAL | 3 | 24 | 0 | 0.76 | C17H19N5O2 | 7 | 4 | 0 | 7.98583544169 | 7.8695864064167 | 7.4958693504735 | 146 | 146 | 146 | 3 | 22 |
19101 | COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC | 369.42 | 2.78 | 8 | 3 | 117.54 | 6 | 0 | 3.36 | 4.96 | 2.1 | -1.57 | ACID | 3 | 27 | 0 | 0.61 | C19H23N5O3 | 8 | 5 | 0 | 8.418799894221 | 7.185441572705 | 8.3430467961661 | 228 | 228 | 228 | 20 | 43 |
419032 | CCNC(=O)c1noc(c2cc(C(C)C)c(O)cc2O)c1c3ccc(CN4CCOCC4)cc3 | 465.54 | 4.07 | 6 | 3 | 108.06 | 7 | 0 | 10.88 | 1.66 | 3.94 | 3.94 | NEUTRAL | 3 | 34 | 0 | 0.49 | C26H31N3O5 | 8 | 3 | 0 | 8.62 | 6.9692577600791 | 8.5953652732945 | 778 | 778 | 778 | 13 | 682 |