SMILES large_stringlengths 1 1.01k | qed float32 0 0.95 | SPS float32 0 196 | MolWt float32 3.02 2.31k | BalabanJ float32 -0 22.2 | TPSA float32 0 1.87k | FractionCSP3 float32 0 1 | HeavyAtomCount int32 1 184 | NumAromaticRings int32 0 70 | NumHAcceptors int32 0 126 | NumHDonors int32 0 80 | NumRotatableBonds int32 0 139 | RingCount int32 0 134 | MolLogP float32 -70.07 56.6 | MolMR float32 0 1.06k |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CC(C)C1=C(C2CCC(F)(F)CC2)N=C(NC2=NC=C(C3=CC=CS3)C=C2C(=O)O)S1 | 0.406831 | 16.548388 | 463.575012 | 1.628044 | 75.110001 | 0.409091 | 31 | 3 | 6 | 2 | 6 | 4 | 7.1247 | 120.151001 |
CC(C)(C)OC(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)[C@@]2(N[C@H]1CC[C@](C)(O)C1)C(=O)O | 0.594692 | 41.370369 | 382.501007 | 1.684466 | 107.889999 | 0.9 | 27 | 0 | 5 | 4 | 4 | 3 | 2.4162 | 100.371002 |
CCS(=O)(=O)NCCCN1[C@@H]2CC[C@H]1[C@H](NC(=O)C[C@@H](C)COC)C2 | 0.519461 | 27.559999 | 375.535004 | 1.7404 | 87.739998 | 0.941176 | 25 | 0 | 5 | 2 | 11 | 2 | 0.7099 | 97.801201 |
CN1N=NC2=C1C1=CC=CC=C1N(C(=O)CCC(=O)NCCS)CC1=CC=CC=C12.CO[C@@H]1C[C@@H](C[C@H]2CC[C@H](C)C([C@@H](C)C(=O)NCCSSC[C@H](NC(=O)C(CCCNC(=O)CCS)CC(=O)CC[C@H](NC(=O)C3=CC=C(NCC4=CN=C5N=C(N)NC(=O)C5=N4)C=C3)C(=O)O)C(=O)O)O2)O[C@]2(O[C@@](C)(C3CC[C@@](C)([C@@H]4O[C@@H]([C@@H]5O[C@@](O)(CO)[C@H](C)C[C@@H]5C)C[C@@H]4C)O3)C[C@H]2C)[C@@H]1C | 0.009674 | 28.362963 | 1,949.46106 | 0 | 502.839996 | 0.631579 | 135 | 6 | 31 | 14 | 40 | 13 | 9.1858 | 515.841003 |
[CH2-]CC(/C=C\CCC)OC(C)(C)C.[I-].[Mg+2] | 0.305586 | 13.133333 | 334.523987 | -0.000001 | 9.23 | 0.75 | 15 | 0 | 1 | 0 | 5 | 0 | 0.37379 | 64.402 |
CN1C=NC(CNCC[C@]2(O)C[C@H]3CC[C@H]2C3)=C1 | 0.776618 | 34.333332 | 249.358002 | 1.421801 | 50.080002 | 0.785714 | 18 | 1 | 4 | 2 | 5 | 3 | 1.4509 | 69.929497 |
CC1=CC=C(OC[C@H](O)CN2CCN(CC3=NC=CN3C(F)F)CC2)C(C)=C1 | 0.745509 | 17.214285 | 394.466003 | 1.402789 | 53.759998 | 0.55 | 28 | 2 | 6 | 1 | 8 | 3 | 2.45254 | 102.614799 |
C1=CC=C(C2=CC=CC(C3=CC=CC=C3)=C2N2C3=CC4=C(C=C3B3C5=CC=CC=C5N(C5=CC=CC=C5)C5=C6C(=CC2=C35)OC2=CC=CC=C26)B2C3=CC=CC=C3OC3=C2C(=CC2=C3C3=CC=CC=C3[Se]2)S4)C=C1 | 0.163899 | 13.621622 | 1,023.692993 | 1.041595 | 28.85 | 0 | 74 | 13 | 5 | 0 | 4 | 17 | 13.4525 | 312.303009 |
C1=NN=C(O[C@@H]2CCN[C@H]3CC[C@@H]32)C2=C1CNCC2 | 0.817073 | 32.947369 | 260.341003 | 1.558273 | 59.07 | 0.714286 | 19 | 1 | 5 | 2 | 2 | 4 | 0.6416 | 70.990402 |
CCCCCCCCCC/C(C(=O)OCC)=C(/CCCCCCCCCC)C(=O)OCC | 0.093844 | 11.875 | 452.720001 | 4.82158 | 52.599998 | 0.857143 | 32 | 0 | 4 | 0 | 22 | 0 | 8.4708 | 134.746002 |
CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](N3C=C(CCC4=CC=C(OC5=CC=CC(C6=CC=C(N7CCC8=CC=CC(C(=O)NC9=NC%10=CC=CC=C%10S9)=C8C7)N=C6C(=O)O)=C5C)C=C4)N=N3)C(C)(C)C)C=C2)SC=N1 | 0.070867 | 15.939024 | 1,135.385986 | 0.719766 | 217.889999 | 0.285714 | 82 | 9 | 15 | 4 | 16 | 11 | 11.20724 | 317.54599 |
CC(C)(C)OC(=O)N1CCC(NC2=CC=C(C#N)C3=C2C2=C(C[C@@H](C(F)(F)F)CC2)N3)C1 | 0.667627 | 21.34375 | 448.489014 | 1.588959 | 81.150002 | 0.565217 | 32 | 2 | 4 | 2 | 2 | 4 | 5.12808 | 114.418404 |
O=S1CCC(Br)C1 | 0.509738 | 41.857143 | 183.070007 | 2.397067 | 17.07 | 1 | 7 | 0 | 1 | 0 | 0 | 1 | 0.9023 | 35.208401 |
NCC1=C/C=C\C=C/C=C\1 | 0.576741 | 31.1 | 133.194 | 2.728828 | 26.02 | 0.111111 | 10 | 0 | 1 | 1 | 1 | 1 | 1.5537 | 44.5574 |
CC1(CN)CCN(C(=O)C2=CC3=C(CCNC3)S2)C1 | 0.855185 | 26.526316 | 279.408997 | 1.757444 | 58.360001 | 0.642857 | 19 | 1 | 4 | 2 | 2 | 3 | 1.2047 | 77.411598 |
COc1cc(N2CCC(N3CCN(C(=O)/C(C#N)=C\CCc4cn(CCOCCOCCOCCOCCOCCOC(=O)NCCOc5cc(-c6scnc6C)ccc5CNC(=O)C5CC(O)CN5C(=O)C(NC(C)=O)C(C)(C)C)nn4)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1 | 0.009652 | 16.155964 | 1,566.232056 | 0.559082 | 362.769989 | 0.533333 | 109 | 6 | 27 | 6 | 40 | 9 | 7.11 | 413.81781 |
CCCCCC/C=C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)C)COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)CC | 0.016868 | 14.553191 | 1,377.891968 | 5.283841 | 236.949997 | 0.893333 | 94 | 0 | 15 | 3 | 71 | 0 | 21.3496 | 381.227386 |
[2H]C1=C([2H])C([2H])=C2C(C3=C4C([2H])=C([2H])C([2H])=C([2H])C4=C(C4=CC=CC5=CC=C(C6=C7OC8=CC=C9C=CC=CC9=C8C7=CC=C6)C=C45)C4=C([2H])C([2H])=C([2H])C([2H])=C34)=C([2H])C([2H])=C([2H])C2=C1[2H].[2H]C1=C([2H])C([2H])=C2C(C3=CC=CC4=CC=CC(C5=C6OC7=CC=C8C=CC=CC8=C7C6=CC=C5)=C34)=C3C([2H])=C([2H])C([2H])=C([2H])C3=C(C3=CC=C4C=CC=CC4=C3)C2=C1[2H].[2H]C1=C([2H])C([2H])=C2C(C3=CC=CC4=CC=CC(C5=C6OC7=CC=C8C=CC=CC8=C7C6=CC=C5)=C34)=C3C([2H])=C([2H])C([2H])=C([2H])C3=C(C3=CC=CC4=CC=CC=C34)C2=C1[2H] | 0.135244 | 14.75817 | 1,971.556152 | 0 | 39.419998 | 0 | 153 | 33 | 3 | 0 | 9 | 33 | 43.058998 | 652.674011 |
CC1=C(C(=O)O)C(C2=CC=CC(N3CCN(C4=CC=C(N5CCO[P@]5(=O)C5=CC=C(N[C@H](CCN6CCC(C(=O)O)CC6)CSC6=CC=CC=C6)C([N+](=O)[O-])=C5)C=C4)CC3)=C2)=C(C2=CC=C(Cl)C=C2)N1C(C)C | 0.032098 | 18.068493 | 1,046.628052 | 0.88029 | 173.960007 | 0.345455 | 73 | 6 | 12 | 3 | 18 | 9 | 11.41252 | 292.891693 |
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(OCC(=O)NCCCCCCCCNC(=O)CCC(=O)N3CCN(c4ccc(Nc5ncc6c(C)c(C(C)=O)c(=O)n(C7CCCC7)c6n5)nc4)CC3)c2)cs1)C1CCCCC1 | 0.023748 | 17.241379 | 1,212.532959 | 0.60731 | 272.149994 | 0.5625 | 87 | 5 | 18 | 5 | 28 | 9 | 7.66102 | 333.511505 |
CC(C)[C@@]1(C(=O)N2C[C@@H](C)[C@H]2C(=O)O)CCNC1 | 0.771591 | 35.666668 | 254.330002 | 2.179743 | 69.639999 | 0.846154 | 18 | 0 | 3 | 2 | 3 | 2 | 0.5536 | 67.058502 |
CC1=C(B2OC(C)(C)C(C)(C)O2)C(C)=C(C(=O)NCCSCCCO)S1 | 0.519492 | 18.346153 | 399.386993 | 2.027186 | 67.790001 | 0.722222 | 26 | 1 | 6 | 2 | 8 | 2 | 2.50954 | 110.870003 |
COC1=CC(F)=C(F)C=C1C1CCN([C@@H]2C[C@H]3CC[C@H]2C3)CC1.COC1=CC=C(C2=CC=C3OCOC3=C2)C=C1C1CCN(C2CCC3CCC(C3)C2)CC1.COC1=CC=C(CC(C)=O)C=C1C1CCN(C2CC[C@H]3CC[C@H](C2)C3)CC1.COC1=CC=C(Cl)C=C1C1(F)CCN(C2C3CCCCC2CCCC3)CC1.COC1=CC=C(F)C=C1C1CCN([C@H]2C[C@H]3CC[C@H]2C3)CC1 | 0.076478 | 30.480917 | 1,821.947021 | 0 | 97.879997 | 0.672566 | 131 | 6 | 13 | 0 | 18 | 22 | 26.1159 | 516.698975 |
C1=CC=C(C2=NC(C3=CC=CC=C3)=NC(C3=CC=C(N4C5=CC=CC=C5C5=C6SC7=CC=CC=C7C6=CC=C54)N=C3)=N2)C=C1.C1=CC=C(C2=NC(C3=CC=CC=C3)=NC(C3=CC=C(N4C5=CC=CC=C5C5=CC6=C(C=C54)SC4=CC=CC=C46)N=C3)=N2)C=C1.C1=CC=C(C2=NC(C3=CC=CC=C3)=NC(C3=CN=C(N4C5=CC=CC=C5C5=CC6=C(C=C54)SC4=CC=CC=C46)N=C3)=N2)C=C1 | 0.112725 | 11.636364 | 1,746.099976 | 0 | 182.360001 | 0 | 132 | 27 | 19 | 0 | 12 | 27 | 28.5928 | 541.268982 |
COCCOC1=CC(C(=O)N[C@@H](CO)C2=CC=CC(Cl)=C2F)=CC=N1 | 0.699072 | 11.84 | 368.791992 | 2.115141 | 80.68 | 0.294118 | 25 | 2 | 5 | 2 | 8 | 2 | 2.3627 | 90.310997 |
CN=C1C=C(CN2C[C@@H](O)C[C@H]2C)C=C(OC)N1 | 0.822569 | 25.666666 | 251.330002 | 2.183587 | 60.849998 | 0.615385 | 18 | 1 | 4 | 2 | 3 | 2 | 0.5089 | 69.327499 |
O=C(CCCC1C[C@H]2CC[C@@H](C1)C2CCCC1=CC=CC=C1)C1=CC=C2C=CN(C3=CC=CC=C3)C2=C1 | 0.203635 | 22.918919 | 489.703003 | 0.999492 | 22 | 0.4 | 37 | 4 | 2 | 0 | 10 | 6 | 9.0588 | 153.264496 |
Nc1ncc(-c2ccc(S(=O)(=O)N(CCCC(=O)NCCOCCOCCOCCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)C3CC3)cc2)cc1-c1ccc2c(c1)CCNC2=O | 0.044743 | 16.718309 | 995.125 | 0.653457 | 266.98999 | 0.42 | 71 | 4 | 15 | 5 | 26 | 8 | 2.9129 | 259.59549 |
COCC#CCC(=O)[C@H](N)[C@H]1CCCO1 | 0.669981 | 21.866667 | 211.261002 | 2.297626 | 61.549999 | 0.727273 | 15 | 0 | 4 | 1 | 4 | 1 | 0.1017 | 56.225399 |
CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)C2=CC(NCCCC(=O)O)=NC(C3=CC=CC=C3)=N2)CC1 | 0.256223 | 13.682927 | 570.603027 | 1.780412 | 191.360001 | 0.444444 | 41 | 2 | 9 | 4 | 13 | 3 | 1.6842 | 146.126495 |
CC1=CC(C)=C(C(=O)OC2=CC=C3C=C(C(N)=O)C(=O)OC3=C2)C(C)=C1 | 0.44405 | 10.730769 | 351.358002 | 1.968671 | 99.599998 | 0.15 | 26 | 3 | 5 | 1 | 3 | 3 | 3.03636 | 96.613403 |
CCNC(=NCC(C)(O)C1=CC=CC=C1)NCCOC1=CC=C2OCOC2=C1.I | 0.218087 | 14.517241 | 513.375977 | 0.000003 | 84.339996 | 0.380952 | 29 | 2 | 5 | 3 | 8 | 3 | 2.8749 | 123.4692 |
COC[C@@H]1CN(C(=O)[C@H](N)C2=CC=CC=C2)[C@](C2=NC=C(C3=CC=C(C4=CC=C(C5=CN=C([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)N5)C=C4)C=C3)N2)(C(C)(C)C)C1 | 0.0997 | 20.35 | 815.031982 | 1.075179 | 171.559998 | 0.425532 | 60 | 5 | 8 | 4 | 12 | 7 | 7.6142 | 231.095505 |
COC1=CC=C(C2=CC=C3C(N4CCOC[C@@H]4C)=NC(N4CCCC[C@@H]4C)=NC3=N2)C=C1CO.ClC1=CC=C(C2(C3=CC=C(C4=CCN=C4)C=C3)CCNCC2)C=C1.ClC1=CC=CC(NC2=NC3=CC=CC=C3C3=CN=CC=C23)=C1.O=C(CC1=CC=CC(CC2=NC=C(Br)C(CCCC3=CCC=N3)=N2)=C1)N1CCCC1.O=C=O | 0.067682 | 16.823009 | 1,617.635986 | 0 | 238.630005 | 0.322222 | 113 | 11 | 19 | 3 | 18 | 17 | 17.546301 | 455.05719 |
CC(C)(C)OC(=O)N1CCOC[C@@H]1CC(=O)N1CCN(C(C)(C)CO)CC1 | 0.775197 | 22.666666 | 385.505005 | 1.906565 | 82.550003 | 0.894737 | 27 | 0 | 6 | 1 | 4 | 2 | 0.9275 | 101.481796 |
CCOC[C@@H](N)C(=O)NCC[C@@H]1CCCOCC1 | 0.703817 | 22.222221 | 258.362 | 2.09671 | 73.580002 | 0.923077 | 18 | 0 | 4 | 2 | 7 | 1 | 0.6732 | 70.255096 |
C.CC(C)(C)C1=CC=C(S(=O)(=O)NC2=CC(F)=C(Cl)C=C2C(=O)NN)C=C1.CC12COC(C3CCCOC3)(OC1)OC2.CN1C(C2=CC(Cl)=C(F)C=C2NS(=O)(=O)C2=CC=C(C(C)(C)C)C=C2)=NN=C1C1CCCOC1 | 0.058104 | 21.697369 | 1,137.209961 | 0 | 224.320007 | 0.490566 | 76 | 5 | 14 | 4 | 10 | 10 | 10.234 | 288.133606 |
OC1=CC=C(F)C=C1C1=NC(C2=CC=C(F)C(F)=C2)=NO1 | 0.784674 | 10.809524 | 292.216003 | 2.031658 | 59.150002 | 0 | 21 | 3 | 4 | 1 | 2 | 3 | 3.5265 | 66.708801 |
CC(C)(C)OC(=O)N1CCN(CCCO)CC1.CC1=CC=C(S(=O)(=O)Cl)C=C1.CCCCN1CCN(C(=O)OC(C)(C)C)CC1 | 0.389602 | 16.577778 | 677.348999 | 0 | 119.93 | 0.75 | 45 | 1 | 9 | 1 | 7 | 3 | 5.18322 | 179.322601 |
NC(=O)C1=CC=CC=C1C1=CC2=C(C(NC3=CC=C(N4CCOCC4)C=C3)=N1)C(=O)NC=N2 | 0.433693 | 13.757576 | 442.479004 | 1.560974 | 126.230003 | 0.166667 | 33 | 4 | 7 | 3 | 5 | 5 | 2.6642 | 126.869301 |
O=C(CN1C=CC=C(NS(=O)(=O)CC2=CC=CC=C2)C1=O)NC(CO)CC1CCCN(C(=NC(=O)OCC2=CC=CC=C2)NC(=O)OCC2=CC=CC=C2)C1 | 0.107469 | 15.036364 | 772.880981 | 1.192803 | 197.729996 | 0.307692 | 55 | 4 | 10 | 4 | 14 | 5 | 3.9886 | 205.145706 |
CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NCCCCCCCC(=O)N3CCN(CC4(C)CCC(C5=CC=C(Cl)C=C5)=C(CN5CCN(C6=CC=C(C(=O)NS(=O)(=O)C7=CC=C(N[C@H](CCN8CCCCC8CO)CSC8=CC=CC=C8)C([N+](=O)[O-])=C7)C=C6)CC5)C4)CC3)C(C)(C)C)C=C2)SC=N1 | 0.009674 | 20.74312 | 1,568.529053 | 0.602817 | 266.470001 | 0.53012 | 109 | 6 | 19 | 6 | 33 | 11 | 12.70282 | 435.602112 |
Br.[Sc] | 0.444688 | 0 | 125.867996 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0.5754 | 10.322 |
CCNCCC1=CN(C[C@H]2C[C@@H]3OCC[C@@H]3O2)C=N1 | 0.779072 | 29.842106 | 265.356995 | 1.47488 | 48.310001 | 0.785714 | 19 | 1 | 5 | 1 | 6 | 3 | 0.9815 | 72.109703 |
COC1=CN=CC(N(CC(=O)O)CC(F)(F)F)=N1 | 0.853446 | 11.111111 | 265.19101 | 2.964504 | 75.550003 | 0.444444 | 18 | 1 | 5 | 1 | 5 | 1 | 0.9385 | 54.487801 |
NC[C@H]1CCC[C@H]1C(=O)N1CCN(C2=CC=C(C(N)=O)C=C2)CC1 | 0.854249 | 24.208334 | 330.432007 | 1.570243 | 92.660004 | 0.555556 | 24 | 1 | 4 | 2 | 4 | 3 | 0.8091 | 93.638298 |
CN(C)C1=CC=C(C(=O)NC2=CC=C(C3=CC=CC=C3S(N)(=O)=O)C=C2)C(OC2=CC=CC(C(=N)N)=C2)=C1.CNC1=CC=C(C(=O)NC2=CC=C(C3=CC=CC=C3S(N)(=O)=O)C=C2)C(OC2=CC=CC(C(=N)N)=C2)=C1.N=C(N)C1=CC=CC(OC2=CC(Cl)=CC=C2C(=O)NC2=CC=C(C3=CC=CC=C3S(N)(=O)=O)C=C2)=C1 | 0.020891 | 11.018018 | 1,566.214966 | 0 | 460.350006 | 0.037037 | 111 | 12 | 17 | 13 | 23 | 12 | 13.75011 | 434.419189 |
CS(=O)(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2OS(C)(=O)=O | 0.576149 | 36.777779 | 302.325989 | 2.02981 | 105.199997 | 1 | 18 | 0 | 8 | 0 | 4 | 2 | -1.5264 | 58.913601 |
CCOC1=CC(/C=C2/SC(=O)N(CC3=CC=CC(Br)=C3)C2=O)=CC=C1OCC(=O)NC1=CC=C(C)C(C)=C1 | 0.276771 | 14.210526 | 595.515015 | 1.43769 | 84.940002 | 0.206897 | 38 | 3 | 6 | 1 | 9 | 4 | 6.71864 | 153.307693 |
CC1=CC=C(C2(C(=O)N3CCC([C@@H](C)N4CCN(C)CC4)CC3)CC2)C=C1 | 0.81648 | 25.370371 | 369.553009 | 1.335779 | 26.790001 | 0.695652 | 27 | 1 | 3 | 0 | 4 | 4 | 2.90112 | 109.927002 |
CCCOc1cccc(Oc2cc3c(cc2NS(=O)(=O)c2cccc(C(=O)C#CC4CCN(C5CN(C(=O)C[C@H](NNC(C(=O)N6CC(O)CC6C(=O)NCc6ccc(-c7cncs7)cc6)C(C)(C)C)c6ccccc6)C5)CC4)c2)n(C)c(=O)n3C)c1 | 0.020396 | 17.45977 | 1,219.500977 | 0.717914 | 238.770004 | 0.384615 | 87 | 7 | 17 | 5 | 21 | 10 | 7.4098 | 333.319885 |
CNC(=O)C[C@@H]1NC(=O)C2=CSC(=N2)C2=CC=C(C3=NC(NC(=O)OCCCN4CCOCC4)=CS3)N=C2C2=CSC(=N2)C2=CSC(=N2)[C@H]([C@@H](O)C2=CC=CC=C2)NC(=O)CNC(=O)C2=C(COC)SC(=N2)[C@H](C(C)C)CC(=O)C2=C(C)SC1=N2 | 0.058963 | 17.611765 | 1,266.571045 | 1.003099 | 303.959991 | 0.375 | 85 | 8 | 24 | 6 | 13 | 10 | 8.46832 | 325.229797 |
C=CCCCCCCCCCCCCCCCCCCC(CCCC)CCCCCCCCCCCCCCCCCCC=C | 0.046656 | 11.511111 | 629.198975 | 3.429297 | 0 | 0.911111 | 45 | 0 | 0 | 0 | 41 | 0 | 17.208401 | 209.621002 |
O=C(NC[C@@H](O)C1=CC2=CC=CC=C2S1)NC(CF)CF | 0.767165 | 12.571428 | 314.356995 | 1.88963 | 61.360001 | 0.357143 | 21 | 2 | 3 | 3 | 6 | 2 | 2.5415 | 79.057198 |
CCC1(C)CC2(OC3=CC=C(C(C)(C)C)C=C3O2)C(C)C(C)(CC)N1OC(C)=O.CCC1(C)CC2(OCC(COCC(COC(C)=O)OC(C)=O)O2)C(C)C(C)(CC)N1OC(C)=O.CCC1(COC(=O)CC(C)=O)COC2(CC(C)(CC)N(OC(=O)CC(C)=O)C(C)(CC)C2C)OC1 | 0.055951 | 34.867348 | 1,388.781982 | 0 | 266.269989 | 0.810811 | 98 | 1 | 24 | 0 | 23 | 7 | 12.1404 | 363.265015 |
C[C@H](NC(=O)[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@H]12)C1CN(C(=O)C2=CSC(C(C)(C)C)=N2)C1 | 0.838237 | 34.714287 | 403.548004 | 1.119076 | 71.529999 | 0.761905 | 28 | 1 | 5 | 1 | 4 | 5 | 2.4407 | 106.1772 |
CCCC1S/C(=N\N=C\C2=CC=CO2)N(CC2=CC=CC3=CC=CC=C23)C1=O | 0.435486 | 18.75 | 391.496002 | 1.632521 | 58.169998 | 0.227273 | 28 | 3 | 5 | 0 | 6 | 4 | 5.067 | 114.522003 |
CC[C@H](CO)N([11CH3])C1=NC(NCC2=CC=CC=C2)=C2N=CN(C(C)C)C2=N1.CN1C=NC2=C(NCC34CC5CC(CC(C5)C3)C4)N=C(F)N=C21.CN1C=NC2=C(NCC3=CC=CC=C3)N=C([18F])N=C21.CN1C=NC2=C(NCC3=CC=CN=C3)N=C(F)N=C21.[11CH3]N1CCC(N2C=NC3=C(NCC4=CC=CC=C4)N=C(F)N=C32)C1.[18F]C1=NC(NCC2=CC=CC=C2)=C2NC=NC2=N1 | 0.020568 | 16.853846 | 1,765.043701 | 0 | 384.23999 | 0.351648 | 130 | 17 | 33 | 8 | 24 | 22 | 14.5393 | 487.868713 |
COC1=CC=C(C2=CC(C3=CC(C)=C(C)C(OC)=C3)=NN2C(C)=O)C=C1OCCCCCCOC1=CC=C(C2=NC3=CC=CC=C3S2)C=C1.COC1=CC=C(C2=CC(C3=CC(C)=C(C)C(OC)=C3)=NN2C(C)=O)C=C1OCCCCCOC1=CC=C(C2=NC3=CC=CC=C3S2)C=C1 | 0.044567 | 11.113402 | 1,337.675049 | 0 | 169.399994 | 0.265823 | 97 | 12 | 18 | 0 | 27 | 12 | 19.222179 | 388.365997 |
CC1=CC(/C=C(/C#N)C(=O)NC2=NNC(C(N)=O)=C2)=C(C)N1C[C@@H]1CCCO1 | 0.514852 | 16.75 | 382.424011 | 1.782462 | 138.820007 | 0.368421 | 28 | 2 | 6 | 3 | 6 | 3 | 1.65162 | 102.205299 |
O=C(CCC1=NC=C(CCC=NOCC2=CC=C(C(F)(F)F)C=C2)C=N1)NCC1CCOCC1 | 0.388207 | 14.911765 | 478.515015 | 1.282185 | 85.699997 | 0.5 | 34 | 2 | 6 | 1 | 11 | 3 | 4.106 | 119.951698 |
COC(=O)[C@@H]1C[C@@H](O)CN1C(=O)C1=C(C)SC=N1 | 0.77654 | 23.166666 | 270.309998 | 2.232504 | 79.730003 | 0.545455 | 18 | 1 | 6 | 1 | 2 | 2 | 0.19992 | 64.3153 |
CCC(C1=CC=CC=C1)C1NC(=O)CNC(=O)C(CO)NC(=O)C(C(O)C2CN=C(N)N2C2OC(CO)C(O)C(O)C2O)NC(=O)C(C(O)C2CN=C(N)N2)NC(=O)C(CC2=CC=C(OC3OC(CO)C(OC4OC(CO)C(O)C(O)C4O)C(O)C3O)C=C2)NC1=O | 0.06589 | 37.27174 | 1,309.303955 | 1.116403 | 596 | 0.636364 | 92 | 2 | 31 | 23 | 18 | 8 | -13.221 | 307.707886 |
CC(C)CCC1=CC=C(NC(=O)NC[C@H]2C[C@H](O)C2)C=C1 | 0.753334 | 20.952381 | 290.407013 | 1.703169 | 61.360001 | 0.588235 | 21 | 1 | 2 | 3 | 6 | 2 | 3.1676 | 85.353203 |
CCN1CCN(C(=O)NC(C(=O)N[C@]2(NC=O)C(=O)N3C(C(=O)[O-])=C(CSC4=NN=CS4)CS[C@H]32)C2=CC=C(O)C=C2)C(=O)C1=O.[Na+] | 0.042726 | 21.25532 | 712.723999 | 0.000005 | 234.369995 | 0.346154 | 47 | 2 | 14 | 4 | 11 | 5 | -5.041 | 159.177902 |
CCCCCCCCCCCCC(=O)OC(CCC)CCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCC(=O)OC(CCC)CCCCCCCCCCCCCC(=O)[O-].[Zn+2] | 0.033406 | 11.887324 | 1,057.008057 | -0.000001 | 132.860001 | 0.935484 | 71 | 0 | 8 | 0 | 56 | 0 | 17.658501 | 292.553986 |
CCCCCCC(C)(C)C1=CC(O)=C2C(=C1)OC(C)(C)[C@@H]1CC=C(C(=O)CC(C)(C)CC(=O)O)C[C@@H]21 | 0.30552 | 21.138889 | 498.70401 | 1.882059 | 83.830002 | 0.677419 | 36 | 1 | 4 | 2 | 11 | 3 | 7.6913 | 143.804596 |
CCC1=CN(CC(=O)NC[C@@H]2CCCO2)N=C1 | 0.821492 | 19.470589 | 237.302994 | 1.722581 | 56.150002 | 0.666667 | 17 | 1 | 4 | 1 | 5 | 2 | 0.7407 | 63.588699 |
NC1CC(O)(C(=O)N[C@@H]2CCC23CCCC3)C1 | 0.661874 | 42.941177 | 238.330994 | 1.586964 | 75.349998 | 0.923077 | 17 | 0 | 3 | 3 | 2 | 3 | 0.6776 | 64.224899 |
CC(=CC(=O)NC1CN(C(=O)CCC(=O)NCCOCCOCCNN[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)C(C)(C)C)CCC2CCC(C(=O)NC(CCC(N)=O)C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O)c1ccc(C(F)(F)P(=O)(O)O)cc1 | 0.011669 | 18.990292 | 1,467.641968 | 0.811893 | 382.690002 | 0.472222 | 103 | 5 | 17 | 11 | 33 | 8 | 4.75932 | 379.276215 |
C[C@@H]1CNC[C@@]1(C)C(=O)N1CC(F)(F)C1 | 0.702688 | 38.933334 | 218.246994 | 2.026957 | 32.34 | 0.9 | 15 | 0 | 2 | 1 | 1 | 2 | 0.7095 | 51.667702 |
CN1C(C2=CC=CN=C2)=NN(CCNC(=O)COC2=CC=C3C=CC=CC3=C2)C1=O | 0.509637 | 10.833333 | 403.441986 | 1.306805 | 91.040001 | 0.181818 | 30 | 4 | 7 | 1 | 7 | 4 | 1.9922 | 113.151703 |
COC1=CC=CC(C2/C(=C(/O)C3=CC=C4OCCC4=C3)C(=O)C(=O)N2C2=CC=C(C)C=C2)=C1 | 0.36483 | 18.848484 | 441.483002 | 1.70683 | 76.07 | 0.185185 | 33 | 3 | 5 | 1 | 4 | 5 | 4.56482 | 124.596802 |
CN=C(NCCCCN1CCCCC1C)NCC1=CC=C(C)S1 | 0.455469 | 19.782608 | 336.549011 | 1.563811 | 39.66 | 0.722222 | 23 | 1 | 3 | 2 | 7 | 2 | 3.37612 | 101.377403 |
OC12[C@@H]3[C@H]4[C@@H]5[C@@H]6[C@H]7[C@H]8[C@@H]([C@H]9[C@@H]%10[C@@H]%11[C@@H]([C@@H]3[C@H]5C%11(Br)C6(Br)[C@@H]%108)[C@H]91)C2(Br)[C@@H]47 | 0.494497 | 104.5 | 513.067017 | 1.480888 | 20.23 | 1 | 24 | 0 | 1 | 1 | 0 | 12 | 3.1274 | 95.763802 |
C[C@@H](CCC1=CC=CC=C1)NC(=O)CN1C(CO)=NC2=CC=CC=C21 | 0.696423 | 12.24 | 337.423004 | 1.605052 | 67.150002 | 0.3 | 25 | 3 | 4 | 2 | 7 | 3 | 2.6661 | 98.023499 |
C.CC(C)(C)OC(=O)NCNC1=NC(N)=C2NC=NC2=N1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CC1=NC(N)=C2NC=NC2=N1.CCOC(=O)CN1C=NC2=C(N)N=C(NCNC(=O)OC(C)(C)C)N=C21.CCOC(=O)CN1C=NC2=C(NC)N=C(NCNC(=O)OC(C)(C)C)N=C21.NCN.NCNC1=NC(N)=C2NC=NC2=N1 | 0.023502 | 10.948276 | 1,632.828003 | 0 | 722.289978 | 0.515152 | 116 | 10 | 44 | 18 | 18 | 10 | 4.89742 | 430.67749 |
O=C(NC1=CC=CC(N2C=CN=N2)=C1)N1CCC[C@H]1C(F)F | 0.947498 | 17.954546 | 307.303986 | 1.729907 | 63.049999 | 0.357143 | 22 | 2 | 4 | 1 | 3 | 3 | 2.5287 | 76.109703 |
CCS(=O)(=O)[C@](Br)(I)[C@H](O)C1=CC=CC([N+](=O)[O-])=C1 | 0.312945 | 16.631578 | 464.075012 | 3.235984 | 97.510002 | 0.4 | 19 | 1 | 5 | 1 | 5 | 1 | 2.5466 | 83.195 |
O=C1CCC(N2Cc3cccc(NC(CC(=O)N4CCC(C#CC(=O)c5ccc(NC(=O)[C@@H]6NC7(CCCCC7)[C@@]7(C(=O)Nc8cc(Cl)ccc87)[C@H]6c6cccc(Cl)c6F)cc5)CC4)c4ccc(F)cc4)c3C2=O)C(=O)N1 | 0.039413 | 22.935064 | 1,081.016968 | 0.744987 | 186.119995 | 0.338983 | 77 | 5 | 9 | 5 | 10 | 11 | 8.9879 | 285.000488 |
C[C@H](CC(N)=O)C(=O)N(C)C1CCN(C(=O)C2=NC=CN=C2N)CC1 | 0.745222 | 16.32 | 348.407013 | 1.926007 | 135.509995 | 0.5625 | 25 | 1 | 6 | 2 | 5 | 2 | -0.3667 | 91.115303 |
O=C(O)CCCCSC[C@@H]1[C@H](CCOC2CCCCC2)[C@@H]2CC[C@H]1O2 | 0.542457 | 32.32 | 370.554993 | 1.334738 | 55.759998 | 0.95 | 25 | 0 | 4 | 1 | 11 | 3 | 4.5075 | 101.128799 |
CC(N)=O.N#CN.N#CN | 0.274526 | 3.9 | 143.149994 | -0 | 142.710007 | 0.25 | 10 | 0 | 5 | 3 | 0 | 0 | -1.65604 | 34.4692 |
Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CC2C(=O)[C@@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)COCCOCCOCCNC(=O)C2CCCCN2Cc2cc(Cl)c(OCc3cccc(-c4ccc5c(c4)OCCO5)c3C)cc2OCc2cccc(C#N)c2)C(C)(C)C)cc1 | 0.024567 | 17.353535 | 1,387.107056 | 0.659936 | 258.230011 | 0.415584 | 99 | 7 | 17 | 5 | 32 | 10 | 10.59972 | 377.21759 |
CC(C)C1=CC=CC(C2=NC3=C4C=CC=CC4=NN3C(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@@H]5/C=C\CCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)=C2)=N1 | 0.180488 | 26.596775 | 867.041992 | 1.059297 | 203.289993 | 0.533333 | 62 | 4 | 12 | 3 | 9 | 9 | 5.4572 | 229.297897 |
CC1=CC(NC(=O)CN(C)C(=O)C2=CC(C3=CC=CO3)=NC3=C2C(C)=NN3C)=NO1 | 0.538778 | 11.066667 | 408.417999 | 1.649974 | 119.290001 | 0.25 | 30 | 4 | 8 | 1 | 5 | 4 | 2.54384 | 107.778198 |
O=C(O)CN1N=C(C(F)(F)F)C2=C1C(F)(F)[C@H]1C[C@@H]21 | 0.845929 | 27 | 282.167999 | 2.194136 | 55.119999 | 0.6 | 19 | 1 | 3 | 1 | 2 | 3 | 2.1954 | 49.6068 |
C1CCC2=NCCCN2CC1.CC(C)C1=NN(C2=CC=C(F)C=C2)C2=NC(C(=O)NS(=O)(=O)N(C)C)=CC(N3CCC(N4CCOCC4)CC3)=C12.CC(C)C1=NN(C2=CC=C(F)C=C2)C2=NC(C(=O)O)=CC(N3CCC(N4CCOCC4)CC3)=C12.CCN(CC)CC.CN(C)S(N)(=O)=O.O=C(N1C=CN=C1)N1C=CN=C1 | 0.081485 | 17 | 1,580.990967 | 0 | 331.570007 | 0.552632 | 111 | 8 | 26 | 3 | 16 | 14 | 8.5626 | 425.972504 |
CCCCCCCCCCCCCC/C=C/C(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCC | 0.034913 | 15.046512 | 632.90802 | 4.5431 | 107.919998 | 0.911765 | 43 | 0 | 6 | 2 | 31 | 0 | 7.828 | 177.792404 |
CC(C)(C)C1=CC=C(S(=O)(=O)NC2=CC=C3CCN(C(=O)C4=CC=CO4)CC3=C2)C=C1 | 0.646797 | 14.225806 | 438.549011 | 1.525056 | 79.620003 | 0.291667 | 31 | 3 | 4 | 1 | 4 | 4 | 4.5764 | 119.544998 |
CCN1CC[C@H]2CC[C@@H](C1)N2C1=CC=C(C)N=N1 | 0.796924 | 28.444445 | 246.358002 | 1.84902 | 32.259998 | 0.714286 | 18 | 1 | 4 | 0 | 2 | 3 | 1.84802 | 72.789001 |
CC[C@H](NC1=C([N+](=O)[O-])C(C)=NN1C)C(=O)NC1=NC2=CC=CC=C2N1CC | 0.476571 | 12.142858 | 385.428009 | 1.86875 | 119.910004 | 0.388889 | 28 | 3 | 8 | 2 | 7 | 3 | 2.83552 | 106.337799 |
CN(CCC1=CC=CC=C1)C(=O)[C@H]1CC=CC[C@@H]1C1=NC2=CC=CC=C2S1 | 0.584092 | 19.296297 | 376.524994 | 1.492021 | 33.200001 | 0.304348 | 27 | 3 | 3 | 0 | 5 | 4 | 5.0472 | 112.008003 |
O=C1CCC(=O)N(CCCCN2CCN(CC3=CC=C(Cl)C=C3Cl)CC2)C2=CC=CC=C12 | 0.535833 | 18 | 474.432007 | 1.216433 | 43.860001 | 0.44 | 32 | 2 | 4 | 0 | 7 | 4 | 4.9009 | 129.772507 |
C[C@@H]1OCCO[C@H]1C(=O)N(C)[C@@H](C)CCO | 0.740752 | 27.5 | 231.292007 | 2.541156 | 59 | 0.909091 | 16 | 0 | 4 | 1 | 4 | 1 | 0.0196 | 59.088799 |
CN=C(N)NCCC[C@H](NC(=O)[C@H](CCC(C)=O)NC(=O)[C@@H]1CCC(=O)N1C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)=O)C(=O)N[C@@H](CCC(C)=O)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(C)=O)C(C)C | 0.016517 | 15.594828 | 1,643.97998 | 1.514504 | 561.77002 | 0.61039 | 116 | 3 | 21 | 17 | 51 | 4 | -1.9958 | 430.356598 |
C[C@]1(C(F)F)C[C@@H]1NC(=O)[C@H]1CC[C@@H](CN)O1 | 0.767568 | 40.64706 | 248.272995 | 1.798905 | 64.349998 | 0.909091 | 17 | 0 | 3 | 2 | 4 | 2 | 0.6526 | 57.608101 |
CCC(C)(C)NC(=O)CN1CCC(O)(COC)CC1 | 0.749392 | 20.263159 | 272.389008 | 2.348794 | 61.799999 | 0.928571 | 19 | 0 | 4 | 2 | 6 | 1 | 0.7645 | 75.012497 |
CC1CC=CC2=C(C1)C(C1=CC=CC=C1)C1=C2C=CC2=C1C1=C(SC3=CC=CC=C13)C1C[N+]21C1=CC=CC(C2=NC3C=CC=CC3C3=C2C2=CC=CC=C2C2=CC=CC=C32)=C1 | 0.095889 | 25 | 800.062988 | 1.015789 | 12.36 | 0.155172 | 61 | 8 | 2 | 0 | 3 | 14 | 14.8964 | 257.410004 |
C1=CC=C2C(CO[C@H]3CCCC[C@@H]3C3=COC=C3)=CC=CC2=C1 | 0.618821 | 21.565218 | 306.404999 | 1.524459 | 22.370001 | 0.333333 | 23 | 3 | 2 | 0 | 4 | 4 | 5.6758 | 92.442001 |
End of preview. Expand
in Data Studio
README.md exists but content is empty.
- Downloads last month
- 7