SMILES large_string | qed float32 | SPS float32 | MolWt float32 | BalabanJ float32 | TPSA float32 | FractionCSP3 float32 | HeavyAtomCount int32 | NumAromaticRings int32 | NumHAcceptors int32 | NumHDonors int32 | NumRotatableBonds int32 | RingCount int32 | MolLogP float32 | MolMR float32 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CCCCCCCC/C=C/CCCCCCC(O)C(=O)OCC | 0.229419 | 12.652174 | 326.520996 | 3.260781 | 46.529999 | 0.85 | 23 | 0 | 3 | 1 | 16 | 0 | 5.5578 | 97.4748 |
CC(C)CC(=O)N1CCC[C@H]1C(=O)NCCCNC=O | 0.495802 | 18.15 | 283.372009 | 2.372233 | 78.510002 | 0.785714 | 20 | 0 | 3 | 2 | 8 | 1 | 0.2758 | 75.8834 |
CC(=O)N[C@H]1[C@@H](OC(C)=O)O[C@H](COC(C)=O)[C@@H](O)[C@@H]1O | 0.511388 | 32.142857 | 305.28299 | 2.842512 | 131.389999 | 0.75 | 21 | 0 | 8 | 3 | 4 | 1 | -1.936 | 66.678299 |
CN(CC(=O)NC1=CC=CC=C1Cl)C1=CC=C(CC(=O)O)C=C1[N+](=O)[O-] | 0.566211 | 10.230769 | 377.783997 | 2.161601 | 112.779999 | 0.176471 | 26 | 2 | 5 | 2 | 7 | 2 | 2.9502 | 97.787903 |
CC1=NN(CC2=CC=CC=C2)C(C)=C1CNC(=O)CC1CC2CCC1C2 | 0.855223 | 24.153847 | 351.493988 | 1.34856 | 46.919998 | 0.545455 | 26 | 2 | 3 | 1 | 6 | 4 | 3.99074 | 102.646698 |
C[C@@H]1NC(=O)N([C@@H]2CCN[C@@H](C(F)(F)F)C2)C1=O | 0.682829 | 33.777779 | 265.234985 | 2.097111 | 61.439999 | 0.8 | 18 | 0 | 3 | 2 | 1 | 2 | 0.6096 | 55.707401 |
N=C(N)C1=CC=C(COCC2=CC=CC=C2)C(Cl)=C1 | 0.64885 | 10.368421 | 274.751007 | 1.94716 | 59.099998 | 0.133333 | 19 | 2 | 2 | 2 | 5 | 2 | 3.34087 | 77.403099 |
CN(CC1=CC=C2OCCC2=C1)C1=CC=CC(C#N)=N1 | 0.855312 | 12.4 | 265.31601 | 1.782786 | 49.150002 | 0.25 | 20 | 2 | 4 | 0 | 3 | 3 | 2.52458 | 76.699997 |
CC(C)C[C@@H]1C[C@H]1NC(=O)C1=C(F)C=C(F)C=C1F | 0.894338 | 21.578947 | 271.282013 | 2.021303 | 29.1 | 0.5 | 19 | 1 | 1 | 1 | 4 | 2 | 3.2683 | 65.132202 |
C=C/C(O)=C(/C)N=CC | 0.34171 | 13.555555 | 125.170998 | 4.273066 | 32.59 | 0.285714 | 9 | 0 | 2 | 1 | 2 | 0 | 2.0526 | 39.691799 |
CCSC1=CC=CC=C1C(=O)NCC1CCN(C(=O)C2=CC=CN=C2)CC1 | 0.776047 | 14.777778 | 383.516998 | 1.484873 | 62.299999 | 0.380952 | 27 | 2 | 4 | 1 | 6 | 3 | 3.4758 | 108.037697 |
CC1=CC=CC=C1[C@@]1(F)CCN([C@@H]2CCN(C3CC3)C2=O)C1 | 0.85676 | 32.909092 | 302.393005 | 1.503896 | 23.549999 | 0.611111 | 22 | 1 | 2 | 0 | 3 | 4 | 2.62882 | 83.294998 |
C=CCS(=O)(=O)N1CCC[C@H]1C(N)=S | 0.559382 | 23.571428 | 234.345993 | 2.86236 | 63.400002 | 0.625 | 14 | 0 | 3 | 1 | 4 | 1 | 0.2527 | 60.4972 |
O=C(C1=CC=C([N+](=O)[O-])C=C1)N1CCN(CC2=CC=C(Cl)C=C2Cl)CC1 | 0.583602 | 15.076923 | 394.257996 | 1.571349 | 66.690002 | 0.277778 | 26 | 2 | 4 | 0 | 4 | 3 | 3.8596 | 100.738899 |
CC(=O)NCC1CN([C@H]2CCC(=O)NC2=O)C1 | 0.610186 | 26.294117 | 239.274994 | 1.737854 | 78.510002 | 0.727273 | 17 | 0 | 4 | 2 | 3 | 2 | -1.1405 | 59.9184 |
Cl.O=C(Cl)CCC1=CN=CN1 | 0.742945 | 8.818182 | 195.048996 | 0.000001 | 45.75 | 0.333333 | 11 | 1 | 2 | 1 | 3 | 1 | 1.5295 | 45.016701 |
OCC1=NC(N[C@@H]2CC3CCC2CC3)=NC=C1Br | 0.90087 | 30.444445 | 312.210999 | 1.724179 | 58.040001 | 0.692308 | 18 | 1 | 4 | 2 | 3 | 4 | 2.722 | 73.130501 |
CC1=C(Br)C(C2=CC=CC(=O)N2C)=NN1C1CC2(C1)CN(C(=O)OC(C)(C)C)C2 | 0.677925 | 18.482759 | 463.376007 | 1.456949 | 69.360001 | 0.571429 | 29 | 2 | 6 | 0 | 2 | 4 | 3.89172 | 113.851997 |
CC(C)C1=COC2=C1N=C(N)NC2=O | 0.712644 | 11.357142 | 193.205994 | 2.853468 | 84.910004 | 0.333333 | 14 | 2 | 4 | 2 | 1 | 2 | 1.2217 | 53.1311 |
COCCC[C@H](CNC(=O)C1=CC=C(N(C)C)C(F)=C1)C1=CC=C(Cl)C=C1 | 0.639299 | 11.888889 | 392.902008 | 2.050908 | 41.57 | 0.380952 | 27 | 2 | 3 | 1 | 9 | 2 | 4.4853 | 108.363197 |
CCC1=CC(NC(=O)C2=CSC(C(C)=O)=C2)=NC(C)=N1 | 0.878429 | 10.35 | 289.359985 | 2.1803 | 71.949997 | 0.285714 | 20 | 2 | 5 | 1 | 4 | 2 | 2.86382 | 78.423698 |
COC[C@@H]1C[C@H](O)[C@@H](N(CC2CC2)C2COC2)C1 | 0.764975 | 37.166668 | 255.358002 | 1.608593 | 41.93 | 1 | 18 | 0 | 4 | 1 | 6 | 3 | 0.8831 | 68.431801 |
C=C(F)CN(C)C1=CC=C(C=CC(=O)O)C(C)=C1 | 0.815371 | 10.611111 | 249.285004 | 2.912832 | 40.540001 | 0.214286 | 18 | 1 | 2 | 1 | 5 | 1 | 3.01222 | 71.366798 |
CC(C)N1C(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N3C2)=NC2=C(C3=CN=CC=N3)C=CC=C21 | 0.265804 | 26.706896 | 818.997986 | 1.224117 | 203.809998 | 0.585366 | 58 | 3 | 12 | 3 | 8 | 7 | 4.7095 | 214.742905 |
C=CCN(C1=NN=C([C@H]2CCS(=O)(=O)C2)N1CC1=CC=CC=C1C)C1CC1 | 0.684587 | 21.296297 | 386.520996 | 1.749185 | 68.089996 | 0.5 | 27 | 2 | 6 | 0 | 7 | 4 | 2.69172 | 106.879799 |
COC(=O)[C@@H](CC(=O)N1CC(=O)N(C)C[C@H]1C(=O)O)NC(=O)OC(C)(C)C | 0.583679 | 18.555555 | 387.389008 | 2.911003 | 142.550003 | 0.6875 | 27 | 0 | 7 | 2 | 5 | 1 | -0.8034 | 90.564499 |
CCOC(=O)CC1CC(=O)N2C1=CC1=CC=CC=C12 | 0.794222 | 17.736841 | 257.289001 | 1.974481 | 48.299999 | 0.333333 | 19 | 2 | 4 | 0 | 3 | 3 | 2.722 | 71.172501 |
O=C(CNC(=O)C[C@@H]1OCCC2=CC=CC=C21)NCCC1=CC=CC=C1 | 0.802456 | 15.769231 | 352.43399 | 1.382059 | 67.43 | 0.333333 | 26 | 2 | 3 | 2 | 7 | 3 | 2.1656 | 99.621399 |
COCC1=CC=C2C=C(C(=O)NC3C4CCN(CC4)C3(C)C)SC2=C1.Cl | 0.849254 | 26.5 | 394.967987 | 0.000002 | 41.57 | 0.55 | 26 | 2 | 4 | 1 | 4 | 5 | 4.0721 | 109.416199 |
CC(C)CCC1=CC=CC=C1NC(=O)N[C@H](C)C(=O)NCCF | 0.688287 | 11.869565 | 323.411987 | 2.580403 | 70.230003 | 0.529412 | 23 | 1 | 2 | 3 | 8 | 1 | 2.8709 | 90.202103 |
Cl.NC(=O)COC1=CC=C2CCC(N3CCCC3)C(CC3=CC=CC(Cl)=C3)C2=C1 | 0.733686 | 21.275862 | 435.394989 | 0.000002 | 55.560001 | 0.434783 | 29 | 2 | 3 | 1 | 6 | 4 | 4.3628 | 119.192398 |
CC1=CC(C(=O)OCC(=O)N2CCN([C@H](C)C3=CC=CC=C3)CC2)=C(C)N=N1 | 0.7379 | 15.892858 | 382.463989 | 1.486574 | 75.629997 | 0.428571 | 28 | 2 | 6 | 0 | 5 | 3 | 2.15564 | 104.7985 |
COC(=O)C1=C(CCN)N(CC2=NC=C(I)C=N2)N=N1 | 0.567809 | 10.55 | 388.169006 | 2.287163 | 108.809998 | 0.363636 | 20 | 2 | 8 | 1 | 5 | 2 | 0.0088 | 77.970901 |
CC1=CC2=CC3=C(C=C(C)S3)C=C2C1 | 0.598464 | 14.571428 | 200.306 | 2.31481 | 0 | 0.230769 | 14 | 2 | 1 | 0 | 0 | 3 | 4.16912 | 63.917 |
CCC(CC1CCC(C(=O)NC(C)(C)C)CC1)[Si](OC)(OC)OC | 0.670564 | 23.791666 | 359.583008 | 2.566097 | 56.790001 | 0.944444 | 24 | 0 | 4 | 1 | 8 | 1 | 3.7559 | 98.7827 |
CC1=NNC(C)=C1CCNC(=O)C1CCS(=O)(=O)C1 | 0.821647 | 21.473684 | 285.368988 | 1.820121 | 91.919998 | 0.666667 | 19 | 1 | 4 | 2 | 4 | 2 | 0.11994 | 71.536201 |
C[C@H](NC(=O)OCC1=CC=CC(Cl)=C1)[C@@H]1CCOC1 | 0.923973 | 20 | 283.755005 | 1.746549 | 47.560001 | 0.5 | 19 | 1 | 3 | 1 | 4 | 2 | 2.9912 | 73.160698 |
C[C@@H]1CNC[C@@H]1C(=O)NC1(C2CC2)CCOCC1 | 0.785014 | 35.388889 | 252.358002 | 1.664531 | 50.360001 | 0.928571 | 18 | 0 | 3 | 2 | 3 | 3 | 0.9173 | 69.1744 |
COC1=CN=CC(C(=O)N[C@@H]2CN(C(=O)C3=CN(C)C=C3)C[C@@H]2O)=N1 | 0.768641 | 19.719999 | 345.359009 | 1.650717 | 109.580002 | 0.375 | 25 | 2 | 7 | 2 | 4 | 3 | -0.561 | 87.161499 |
CCO[C@@H]1CS(=O)(=O)C[C@@H]1N[C@H](C(F)F)C1CC1 | 0.784008 | 32.888889 | 283.339996 | 2.008348 | 55.400002 | 1 | 18 | 0 | 4 | 1 | 6 | 2 | 0.8218 | 63.5075 |
OCC1=CSC(C(O)(C2=CC=CC=C2)C2=CC=CC=C2)=C1 | 0.773061 | 11.523809 | 296.390991 | 2.199299 | 40.459999 | 0.111111 | 21 | 3 | 3 | 2 | 4 | 3 | 3.5246 | 85.226601 |
COC(=O)C(NC1=NC=NC2=CC=C(N)C=C12)C(C)C | 0.652608 | 12.4 | 274.324005 | 2.415428 | 90.129997 | 0.357143 | 20 | 2 | 6 | 2 | 4 | 2 | 1.8215 | 78.215103 |
OC1=C(C(NC2=CC=C(F)C=N2)C2=CC(Cl)=CC(Cl)=C2)C=CC2=CC=CN=C12 | 0.43127 | 12.107142 | 414.266998 | 1.86802 | 58.040001 | 0.047619 | 28 | 4 | 4 | 2 | 4 | 4 | 5.9828 | 109.530502 |
COCCC1(NC(=O)C[C@H](C)C2=CC=CC(C(F)(F)F)=C2)CCNCC1 | 0.770572 | 18.346153 | 372.431 | 2.012307 | 50.360001 | 0.631579 | 26 | 1 | 3 | 2 | 7 | 2 | 3.4739 | 93.946404 |
CN(CC1=CC=C([N+](=O)[O-])C=C1)C1=NNC(=N)N=N1 | 0.598872 | 10.157895 | 261.244995 | 2.097013 | 124.690002 | 0.2 | 19 | 2 | 7 | 2 | 4 | 2 | 0.22377 | 65.235802 |
O=C(NCC1CCN(CC(O)C2=CC=CC=C2)CC1)C1CCOCC1 | 0.826754 | 21.799999 | 346.471008 | 1.347625 | 61.799999 | 0.65 | 25 | 1 | 4 | 2 | 6 | 3 | 1.9748 | 97.1185 |
COC1=CC=CC(N(CC(=O)NC2=CC=CC(C)=C2C)C(C)=O)=C1 | 0.916918 | 10.166667 | 326.395996 | 2.166145 | 58.639999 | 0.263158 | 24 | 2 | 3 | 1 | 5 | 2 | 3.30364 | 95.566704 |
O=C(CN1CCN(C2=CC=C(F)C=C2)CC1)NC1CCCC2=CC=CC=C21 | 0.901813 | 20.185184 | 367.467987 | 1.282162 | 35.580002 | 0.409091 | 27 | 2 | 3 | 1 | 4 | 4 | 3.1415 | 105.316704 |
CC1=CC2CC1C1C(=O)N(C3=CC=C(C4=CC(C(=O)OCC(=O)C5=CC=C(C)C(C)=C5)=C5C=C(Br)C(Cl)=C(C)C5=N4)C=C3)C(=O)C21 | 0.087816 | 21.608696 | 698.013 | 1.198081 | 93.639999 | 0.27027 | 46 | 4 | 6 | 0 | 6 | 7 | 7.98426 | 179.981995 |
CCCCC[C@@H](C)OCC(=O)CN1C(=O)C2=CC=CC=C2C1=O | 0.518799 | 14.956522 | 317.38501 | 1.825471 | 63.68 | 0.5 | 23 | 1 | 4 | 0 | 9 | 2 | 2.8371 | 86.372002 |
N#CC1(C2=CC=C(Br)C=C2)CCCC(=O)C1 | 0.789962 | 25.125 | 278.148987 | 2.378748 | 40.860001 | 0.384615 | 16 | 1 | 2 | 0 | 1 | 2 | 3.35358 | 64.907997 |
C=C(C)CCCC[C@H](NCC)[C@H](O)[C@@]1(C)CCCCN1C(=O)OC(C)(C)C | 0.450308 | 23 | 382.588989 | 2.881444 | 61.799999 | 0.863636 | 27 | 0 | 4 | 2 | 9 | 1 | 4.6416 | 111.949501 |
CC1=CC=C(S(=O)(=O)NC2=CC=CC3=NC=NC=C23)C=C1 | 0.806861 | 11.476191 | 299.355011 | 2.032738 | 71.949997 | 0.066667 | 21 | 3 | 4 | 1 | 3 | 3 | 2.73902 | 81.525497 |
COC1=CC=C(C2=CC=C([C@H]3[C@@H](CO)N4CCCCN(S(=O)(=O)C5=CC=CS5)C[C@@H]34)C=C2)C=C1 | 0.555634 | 24 | 498.670013 | 1.400326 | 70.080002 | 0.384615 | 34 | 3 | 6 | 1 | 6 | 5 | 4.0371 | 134.850601 |
CC1=CC=C(NC(=O)CN2C(=O)N/C(=C/C3=C(C)N(C4=CC=CN=C4)C(C)=C3)C2=O)C=C1 | 0.480328 | 14.71875 | 429.480011 | 1.514243 | 96.330002 | 0.166667 | 32 | 3 | 5 | 2 | 5 | 4 | 3.32896 | 121.068398 |
CCC1=CC=C(OCCCOC2=CC=C(Cl)C=C2C=NNC(=O)C2=CC=CC=C2)C=C1 | 0.258607 | 10.774194 | 436.938995 | 1.487623 | 59.919998 | 0.2 | 31 | 3 | 4 | 1 | 10 | 3 | 5.5142 | 124.381203 |
COC1=NC=CC=C1C1=CC=C2C(=C1)CCN1C2=CC(OCC2COC3=NC=CC=C3O2)=NC1=O | 0.438877 | 15.628572 | 470.484985 | 1.261226 | 97.589996 | 0.230769 | 35 | 4 | 9 | 0 | 5 | 6 | 3.1508 | 127.063004 |
CC(=O)NC1=CC=C(S(=O)(=O)N(C)CC2=CN(C)N=C2)C=C1 | 0.896228 | 11.636364 | 322.390015 | 2.160743 | 84.300003 | 0.285714 | 22 | 2 | 5 | 1 | 5 | 2 | 1.1992 | 82.606499 |
C[C@@H]1CC[C@](N[C@@H]2CC[C@H]2C2CC2)(C(=O)O)CN1C(=O)OC(C)(C)C | 0.813009 | 35.84 | 352.475006 | 1.718841 | 78.870003 | 0.894737 | 25 | 0 | 4 | 2 | 4 | 3 | 3.0074 | 94.374496 |
O=S(=O)(NC1CCC(CO)CC1)[C@@H]1CCC12CNC2 | 0.690834 | 37.63158 | 288.412994 | 1.570138 | 78.43 | 1 | 19 | 0 | 4 | 3 | 4 | 3 | 0.2089 | 73.211998 |
C[C@@]1(C(=O)NC2=CC=C(OCC(F)F)C=C2)CCCCO1 | 0.907766 | 22.095238 | 299.316986 | 1.915551 | 47.560001 | 0.533333 | 21 | 1 | 3 | 1 | 5 | 2 | 3.2282 | 74.778702 |
CCOCC1=CC=CC=C1NC(=O)N1CC=C(C2=CC=CS2)CC1 | 0.862216 | 14.375 | 342.463989 | 1.621986 | 41.57 | 0.315789 | 24 | 2 | 3 | 1 | 5 | 3 | 4.6058 | 99.276703 |
C/C(=C/Cl)CN1C=C(C)C(N)=N1 | 0.765292 | 12.083333 | 185.658005 | 2.770821 | 43.84 | 0.375 | 12 | 1 | 3 | 1 | 2 | 1 | 1.91632 | 50.986401 |
COC1=CC=C(C2CC2)C(C2=C(O)C3C(C2=O)[C@@H]2CC[C@H]3O2)=C1 | 0.93086 | 35.086956 | 312.36499 | 1.651525 | 55.759998 | 0.526316 | 23 | 1 | 4 | 1 | 3 | 5 | 3.218 | 84.399803 |
NC1CC(CS(=O)(=O)CCC2=CC=CN=C2)C1 | 0.842299 | 24.294117 | 254.354996 | 1.814231 | 73.050003 | 0.583333 | 17 | 1 | 4 | 1 | 5 | 2 | 0.7762 | 67.294197 |
C#CC[C@@H]1CCCCN1C(=O)C1(OC)CNC1 | 0.720299 | 27.058823 | 236.315002 | 2.080123 | 41.57 | 0.769231 | 17 | 0 | 3 | 1 | 3 | 2 | 0.3792 | 65.411697 |
CC(C)C1=CC=C(NC(=O)COC2=CC=C(N(C)S(=O)(=O)C3=CC=CS3)C=C2)C=C1 | 0.545736 | 11.333333 | 444.578003 | 1.557638 | 75.709999 | 0.227273 | 30 | 3 | 5 | 1 | 8 | 3 | 4.7141 | 121.005501 |
Cl.O=C1NCCC2(C[C@H]3CC[C@@H](C2)N3)O1 | 0.659865 | 43.066666 | 232.710999 | 0.000001 | 50.360001 | 0.9 | 15 | 0 | 3 | 2 | 0 | 3 | 1.1913 | 58.259399 |
CCOC(=O)C1=C(N)N(C2=CC=C(C(=O)NC3=CC=CC=C3OCC)C=C2)N=C1 | 0.595473 | 10.413794 | 394.431 | 1.771715 | 108.470001 | 0.190476 | 29 | 3 | 7 | 2 | 7 | 3 | 3.2822 | 109.497101 |
CCN(CC(=O)N1C[C@H](C)OC(C)(C)C1)C1=CC=CC=C1F | 0.857146 | 20.772728 | 308.397003 | 2.079635 | 32.779999 | 0.588235 | 22 | 1 | 3 | 0 | 4 | 2 | 2.6779 | 85.492996 |
C[C@]1(CNC(=O)[C@@H](CN)C2CCOCC2)CCC[C@H]1O | 0.692051 | 33.049999 | 284.399994 | 1.855397 | 84.580002 | 0.933333 | 20 | 0 | 4 | 3 | 5 | 2 | 0.6552 | 77.061897 |
O[C@@H]1COC[C@H]1NC[C@H]1CCC[C@H](F)C1 | 0.736594 | 42 | 217.283997 | 1.67944 | 41.490002 | 1 | 15 | 0 | 3 | 2 | 3 | 2 | 0.864 | 55.470501 |
C=C(C)C(=O)O.C=C(C)C(=O)O.OC1=CC=CC=C1SC1=CC=CC=C1O | 0.566398 | 8.962963 | 390.457001 | 0 | 115.059998 | 0.1 | 27 | 2 | 5 | 4 | 4 | 2 | 4.5432 | 105.236198 |
CCCCCC/C=C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)CC | 0.016868 | 14.580646 | 1,363.86499 | 5.256522 | 236.949997 | 0.891892 | 93 | 0 | 15 | 3 | 70 | 0 | 20.959499 | 376.610413 |
C=CC1CCC(C2CCC(C3=CC=C(OCCC)C(F)=C3F)CC2)OC1 | 0.575684 | 29.346153 | 364.476013 | 1.57832 | 18.459999 | 0.636364 | 26 | 1 | 2 | 0 | 6 | 3 | 6.0086 | 99.503998 |
COC1=NC2=C(C=C1F)C(=O)C(CNC(C1=CC=NC(CC3CC3)=C1)[C@H]1CCCN(C3=CC=C(C)N=C3)C1)=CN2 | 0.311585 | 18.174999 | 542.658997 | 1.284314 | 96.029999 | 0.419355 | 40 | 4 | 7 | 2 | 9 | 6 | 4.86922 | 153.030396 |
CC1(C)CNCCN(CC2=NC=CN2)C1 | 0.756758 | 22.533333 | 208.309006 | 1.959957 | 43.950001 | 0.727273 | 15 | 1 | 3 | 2 | 2 | 2 | 0.8411 | 60.5154 |
CC1=CC=C(C(=O)N2CCN(CC(=O)NNC(=O)C3=CC=CC([N+](=O)[O-])=C3)CC2)O1 | 0.541806 | 14.233334 | 415.406006 | 1.425272 | 138.029999 | 0.315789 | 30 | 2 | 7 | 2 | 5 | 3 | 0.71522 | 104.493797 |
C[C@H]1CCC[C@](CO)(NS(=O)(=O)CC2(C)COC2)C1 | 0.788373 | 34.789474 | 291.412994 | 2.038803 | 75.629997 | 1 | 19 | 0 | 4 | 2 | 5 | 2 | 0.8835 | 73.297302 |
CC1=NC([C@H](C)NS(=O)(=O)CCC(F)(F)CN)=NN1 | 0.659135 | 14.578947 | 297.330994 | 2.596834 | 113.760002 | 0.777778 | 19 | 1 | 5 | 3 | 7 | 1 | 0.07762 | 65.0756 |
CC1=CC=C2C(=C1)C(C)(C)C(=O)N2CC(=O)NC1=CC=C(N2CCOCC2)N=C1 | 0.86244 | 17.965517 | 394.475006 | 1.441648 | 74.769997 | 0.409091 | 29 | 2 | 5 | 1 | 4 | 4 | 2.48952 | 112.456703 |
[C-]1=CC=C[C-]=C1C1=NC=C(C2=C(C3=CC(C4=CC=CC=C4C4=CC=C(C5=[C-]C=CC=C5)N=C4)=CC(C4=CC=CC=C4C4=CC=C(C5=[C-]C=CC=C5)N=C4)=C3)C=CC=C2C2=CC(C3=CC=CC=C3C3=CC=C(C4=[C-]C=CC=C4)N=C3)=CC(C3=CC=CC=C3C3=CC=C(C4=[C-]C=CC=C4)N=C3)=C2)C=N1.[Ir+3].[Ir+3] | 0.089736 | 10.923077 | 1,679.995972 | 0.000004 | 77.339996 | 0 | 104 | 17 | 6 | 0 | 16 | 17 | 23.52474 | 413.20401 |
O=C(CCOCC(F)F)OC1=CC=C([C@@H]2CCOC2)C=C1 | 0.441122 | 18.142857 | 300.300995 | 1.730118 | 44.759998 | 0.533333 | 21 | 1 | 4 | 0 | 7 | 2 | 2.7677 | 71.694 |
CC1=CC=C(C(C)C)C(OC[C@@H](O)CN2C(N3CCCCC3)=NC3=C2C(=O)N(C)C(=O)N3C)=C1 | 0.570678 | 15.323529 | 469.585999 | 1.685152 | 94.519997 | 0.56 | 34 | 3 | 9 | 1 | 7 | 4 | 2.29572 | 133.048798 |
NC1=CN=CC=C1NC(=O)C1CCCC1 | 0.773042 | 16.533333 | 205.261002 | 2.019464 | 68.010002 | 0.454545 | 15 | 1 | 3 | 2 | 2 | 2 | 1.7925 | 59.237099 |
C=CCOC1=CC=C(C2=CC=C3C(F)=C(CCC4=CC=C(Cl)C(F)=C4)C=CC3=C2)N=C1 | 0.286606 | 10.935484 | 435.901001 | 1.54272 | 22.120001 | 0.115385 | 31 | 4 | 2 | 0 | 7 | 4 | 7.1834 | 121.647003 |
COCOC1=CC=C(C2=[C-]C=C(I)C(=O)N2CC(F)F)C(Cl)=C1.[Y] | 0.316252 | 10.583333 | 543.523987 | 0.000003 | 40.459999 | 0.266667 | 24 | 2 | 4 | 0 | 6 | 2 | 3.81879 | 91.209 |
COC1=CC=CC=C1OC1=C(OC)N=C(C2=CC=CC(OCC(=O)O)=C2)N=C1NS(=O)(=O)C1=CC=C(C)C=N1 | 0.277588 | 10.948718 | 552.565002 | 1.837278 | 159.059998 | 0.153846 | 39 | 4 | 10 | 2 | 11 | 4 | 3.92072 | 140.001297 |
CC1=CC(Cl)=NC(CN(C)C[C@@]2(O)C[C@@H]2C(F)(F)F)=C1 | 0.869026 | 26.1 | 308.730988 | 1.951268 | 36.360001 | 0.615385 | 20 | 1 | 3 | 1 | 4 | 2 | 2.78852 | 69.429802 |
CCCCN(CC)CC1=CC=CC(CN=C2C=CNC(C3=NNN=N3)=N2)=C1 | 0.60539 | 12.037037 | 366.472992 | 1.693011 | 98.739998 | 0.421053 | 27 | 3 | 6 | 2 | 9 | 3 | 2.3127 | 103.3274 |
CNC(=O)CN1CCC(NS(=O)(=O)C2=CC=C(OC)C(NC(C)=O)=C2)CC1 | 0.601654 | 15.962963 | 398.484985 | 2.044641 | 116.839996 | 0.529412 | 27 | 1 | 6 | 3 | 7 | 2 | 0.1423 | 101.147903 |
O=C(CC1=CSC(C2=CC=C(C(F)(F)F)C=C2)=N1)N1CCN(C2=CN=CC=N2)CC1 | 0.630279 | 14.766666 | 433.459015 | 1.342661 | 62.220001 | 0.3 | 30 | 3 | 6 | 0 | 4 | 4 | 3.5102 | 107.081001 |
O=C(NC1CCOC12CCN(C1=CN=C3C(SC4=CC=CN=C4C(F)(F)F)=NN(C4CCCCO4)C3=N1)CC2)OCC1=CC=CC=C1 | 0.245903 | 21.297873 | 669.72998 | 1.083718 | 116.519997 | 0.46875 | 47 | 4 | 11 | 1 | 7 | 7 | 6.1447 | 165.822693 |
[Ag+].[CH2-]CC | 0.360382 | 4.5 | 150.957001 | 0 | 0 | 0.666667 | 4 | 0 | 0 | 0 | 0 | 0 | 1.22799 | 15.648 |
CCCN1N=C(CCC(=O)NCC2=CC=CC=C2)C2=C1CCOC2 | 0.850337 | 13.541667 | 327.428009 | 1.566892 | 56.150002 | 0.473684 | 24 | 2 | 4 | 1 | 7 | 3 | 2.6148 | 92.487701 |
CC1CCCC(N(C)C(=NC2=CC=CC=C2)NN)C1 | 0.371871 | 24.052631 | 260.38501 | 2.100674 | 53.650002 | 0.533333 | 19 | 1 | 2 | 2 | 2 | 2 | 2.6479 | 80.043098 |
CCCOC1=CC=NC(N[C@@H]2C=CS(=O)(=O)C2)=N1 | 0.858099 | 20.833334 | 269.325989 | 1.996392 | 81.18 | 0.454545 | 18 | 1 | 6 | 1 | 5 | 2 | 0.988 | 68.155502 |
NC1=NC=NC2=C1N=CC2[C@H]1N[C@@H](CSCC2=CC=CC=C2)[C@H](O)[C@@H]1O | 0.615613 | 29.846153 | 371.466003 | 1.410708 | 116.650002 | 0.388889 | 26 | 2 | 8 | 4 | 5 | 4 | 0.8539 | 102.666702 |
COC1=CC(Cl)=NC(NC(=O)C2=CC(Br)=CC(Br)=C2)=N1 | 0.763477 | 10.2 | 421.476013 | 2.247879 | 64.110001 | 0.083333 | 20 | 2 | 4 | 1 | 3 | 2 | 3.9159 | 83.389198 |
CC(C)(C)[C@H]1CCCC[C@@H]1CNC(=O)NCC1=NC=C2COCCC2=N1 | 0.864416 | 23.192308 | 360.502014 | 1.465851 | 76.139999 | 0.75 | 26 | 1 | 4 | 2 | 4 | 3 | 3.201 | 100.533401 |
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