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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
COC1=CC=CC(C(=O)NCC2=NOC(C3=CC=C4OCCOC4=C3)=C2)=C1OC | 0.684534 | 12.344828 | 396.398987 | 1.45654 | 92.050003 | 0.238095 | 29 | 3 | 7 | 1 | 6 | 4 | 3.06 | 103.645203 |
CCCCCCCCCC[C@@H]1O[C@H]1C(O)C1=CC=C(OC)C=C1 | 0.433806 | 21.173914 | 320.472992 | 1.556207 | 41.990002 | 0.7 | 23 | 1 | 3 | 1 | 12 | 2 | 5.0268 | 93.841797 |
C#CCNC(=O)CN[C@H]1C[C@H]2CC[C@H]1N(C(=O)CC1=CN=CN1C)C2 | 0.694188 | 24.799999 | 343.431 | 1.583867 | 79.260002 | 0.611111 | 25 | 1 | 5 | 2 | 6 | 4 | -0.3189 | 93.387398 |
CNC1=NC(N)=NC2=C1N=CN2C1O[C@H](CO)[C@@H](O)[C@H]1O | 0.435312 | 29.142857 | 296.286987 | 2.0749 | 151.570007 | 0.545455 | 21 | 2 | 10 | 5 | 3 | 3 | -1.9383 | 72.291496 |
CC1=NC(CC(=O)NCC[C@H](C)NC(=O)CC2=NNC(C)=N2)=NN1 | 0.50461 | 11.958333 | 334.384003 | 1.62332 | 141.339996 | 0.571429 | 24 | 2 | 6 | 4 | 8 | 2 | -0.66416 | 84.878799 |
CCCC(CNC(=O)OC(C)(C)C)C(O)CN(C(=O)OCC1=CC=CC=C1)[C@@H](CC(C)C)C(=O)O | 0.370396 | 14.057143 | 494.628998 | 3.000699 | 125.400002 | 0.653846 | 35 | 1 | 6 | 3 | 13 | 1 | 4.4264 | 132.853302 |
CC1C=CC=CC1N(C1=CC=CC=C1)C1(C)CC2=C(C3=CC=C(N(C4=CC=CC=C4)C4=CC=CC=C4)C=C3C2(C)C)C2=CC=CC=C21 | 0.188686 | 21.957447 | 610.844971 | 1.287464 | 6.48 | 0.2 | 47 | 5 | 2 | 0 | 6 | 8 | 11.5057 | 198.737 |
C[C@H]1CCN(C(=O)N(C)[C@H](C)CO)[C@H](C(=O)O)C1 | 0.776619 | 25.666666 | 258.317993 | 2.787509 | 81.080002 | 0.833333 | 18 | 0 | 3 | 2 | 3 | 1 | 0.6041 | 66.234596 |
CC1=CC=C(C[C@H](O)C[C@H]2CN(C(=O)OC(C)(C)C)C3(CC3)CO2)C=C1 | 0.892216 | 22.961538 | 361.481995 | 1.569557 | 59 | 0.666667 | 26 | 1 | 4 | 1 | 4 | 3 | 3.45702 | 100.151802 |
CCCCCCCCC(CCC)C(CC(C)C)(C(C)C)C(C(C)CC)(C(C)(C)C)C(CCCCC)(CCCCCC)CCCCCCCC | 0.06021 | 17.632652 | 689.338989 | 8.011534 | 0 | 1 | 49 | 0 | 0 | 0 | 33 | 0 | 18.208099 | 227.787003 |
CS[C@H](C)CNCC1=C(C)C2=C(C)N=C(C)N=C2S1 | 0.916502 | 13.105263 | 295.47699 | 2.203336 | 37.810001 | 0.571429 | 19 | 2 | 5 | 1 | 5 | 2 | 3.45766 | 86.3097 |
O=C([C@H]1CCOC1)N1CCC(OC2=CC=C(F)C=C2)(C(=O)O)CC1 | 0.904703 | 23.041666 | 337.346985 | 1.661618 | 76.07 | 0.529412 | 24 | 1 | 4 | 1 | 4 | 3 | 1.6868 | 82.134804 |
O=C(O)[C@]1(N[C@@H]2C[C@H]2F)CCC2(CCC2)NC1 | 0.68534 | 43.117645 | 242.294006 | 1.666612 | 61.360001 | 0.916667 | 17 | 0 | 3 | 3 | 3 | 3 | 0.8159 | 60.6222 |
COC1=CC=C(CCNC(=O)NCC(C)(OC)C2=CC=CC(Cl)=C2)C=C1 | 0.737177 | 12.923077 | 376.884003 | 1.806925 | 59.59 | 0.35 | 26 | 2 | 3 | 2 | 8 | 2 | 3.7521 | 103.912399 |
CN1C=NC2=C1CCN(CC[C@@H]1COC[C@H]1N)C2 | 0.829003 | 28.555555 | 250.345993 | 1.532343 | 56.310001 | 0.769231 | 18 | 1 | 5 | 1 | 3 | 3 | 0.142 | 69.090401 |
CC1=CC(N=NC2=CC(SC3=CC=C(P)C=C3)=CC=C2N)=C(O)C(C(C)(C)C)=C1 | 0.28039 | 11.896552 | 423.522003 | 1.910262 | 70.970001 | 0.217391 | 29 | 3 | 5 | 2 | 4 | 3 | 6.64732 | 126.4832 |
N[C@]1(C(=O)NCC2(O)CC2)C[C@H]2CCCC[C@@H]21 | 0.671305 | 42.235294 | 238.330994 | 1.57126 | 75.349998 | 0.923077 | 17 | 0 | 3 | 3 | 3 | 3 | 0.5351 | 64.176903 |
O=[N+]([O-])C1=CC=C(C2=NN=C(NC3=CC=CC=C3)S2)C([N+](=O)[O-])=C1 | 0.551999 | 10.333333 | 343.324005 | 1.947181 | 124.089996 | 0 | 24 | 3 | 8 | 1 | 5 | 3 | 3.7651 | 88.378502 |
CC1=CC=C(NC(=O)CN2CC[C@H]2[C@@H](O)CO)C=C1F | 0.735166 | 20.299999 | 282.315002 | 1.877479 | 72.800003 | 0.5 | 20 | 1 | 4 | 3 | 5 | 2 | 0.50012 | 72.837303 |
CCOC(=O)C1=C2N=C(Cl)C=CN2NC1 | 0.707606 | 19.066668 | 227.651001 | 2.282269 | 53.93 | 0.333333 | 15 | 0 | 5 | 1 | 2 | 2 | 0.7459 | 55.928699 |
CCC[C@@](N[C@]1(C)CCCN(C(=O)OC(C)(C)C)C1)(C(=O)O)C1CCCC1 | 0.72036 | 26.629629 | 382.545013 | 2.193792 | 78.870003 | 0.904762 | 27 | 0 | 4 | 2 | 6 | 2 | 4.1793 | 105.814499 |
CC1=C(C2=NN=C(S[C@H](C)C(=O)C3=CC=CC=C3)N2CC2=CC=CC=C2)C=CO1 | 0.311162 | 12.068966 | 403.506989 | 1.665918 | 60.919998 | 0.173913 | 29 | 4 | 6 | 0 | 7 | 4 | 5.25832 | 114.096497 |
CC1=NC(CCNC2=NC3=C(CC[C@@H]3C(=O)O)S2)=CS1 | 0.887903 | 17.15 | 309.415985 | 1.593153 | 75.110001 | 0.461538 | 20 | 2 | 6 | 2 | 5 | 3 | 2.67702 | 79.856499 |
CC1=CC(C(=O)NC2=CC=CC(N3C=CC=N3)=C2)=CC=C1S(N)(=O)=O | 0.746018 | 11.28 | 356.407013 | 1.834215 | 107.080002 | 0.058824 | 25 | 3 | 5 | 2 | 4 | 3 | 2.08042 | 94.069397 |
CC/C(C)=C/C(=O)N(C)C[C@@H]1CCN1C(=O)[C@@]12CCC[C@@H]1C2 | 0.732563 | 33.227272 | 304.43399 | 1.551527 | 40.619999 | 0.777778 | 22 | 0 | 2 | 0 | 5 | 3 | 2.5922 | 86.194 |
CC1=CC=C(C(=O)NC2=CC(C(F)(F)F)=CC=C2F)C=C1NC1=NC=CC=C1C1=CC=NC=N1 | 0.352069 | 11.205882 | 467.425995 | 1.61439 | 79.800003 | 0.083333 | 34 | 4 | 5 | 2 | 5 | 4 | 6.00082 | 119.079903 |
N#CC1=CC(C(=O)N2CCO[C@H](CNC(=O)CC3=NNC=C3)C2)=CN1 | 0.693923 | 17.08 | 342.359009 | 1.495841 | 126.900002 | 0.375 | 25 | 2 | 5 | 3 | 5 | 3 | -0.19062 | 86.452599 |
CCC(CC(=O)O)NC(=O)NC(C)C(=O)N(C)CC | 0.625176 | 13.263158 | 273.333008 | 4.289376 | 98.739998 | 0.75 | 19 | 0 | 3 | 3 | 7 | 0 | 0.4057 | 70.772202 |
CC(C)(C)S(=O)(=O)N1C[C@@H]2C[C@@H](C1)[C@H](N)C2 | 0.743558 | 36.625 | 246.376007 | 2.197885 | 63.400002 | 1 | 16 | 0 | 3 | 1 | 1 | 2 | 0.7838 | 64.435204 |
ClC1=NN=C(O[C@]23CCNC[C@H]2COCC3)N=N1 | 0.814797 | 31.722221 | 271.708008 | 1.803873 | 82.050003 | 0.8 | 18 | 1 | 7 | 1 | 2 | 3 | 0.0674 | 62.403702 |
CCCC1CCC(C2CCC(/C=C/C3CCC(OC)CO3)CC2)CC1 | 0.535965 | 40.400002 | 348.571014 | 1.341606 | 18.459999 | 0.913043 | 25 | 0 | 2 | 0 | 6 | 3 | 6.1495 | 104.714996 |
C=C(C1=CC=CC(C2=CC3=CC=CC=C3N2S(=O)(=O)C2=CC=CC=C2)=C1)C1=CC=C(OC)C(OC)=C1 | 0.25448 | 11.388889 | 495.600006 | 1.650377 | 57.529999 | 0.066667 | 36 | 5 | 5 | 0 | 7 | 5 | 6.624 | 144.081802 |
COC(=O)[C@H]1CN(C2CCCCC2)CC(=O)N1 | 0.704939 | 27.588236 | 240.302994 | 1.971071 | 58.639999 | 0.833333 | 17 | 0 | 4 | 1 | 2 | 2 | 0.2925 | 62.3927 |
CC1=CC(C(=O)NC2=CC=C(C3=C(C)SC(C4=CC=CC=C4)=N3)C=C2)=CC=C1[N+](=O)[O-] | 0.299878 | 10.645162 | 429.501007 | 1.513527 | 85.129997 | 0.083333 | 31 | 4 | 5 | 1 | 5 | 4 | 6.25444 | 123.509598 |
CCC1=CC=CN=C1CN1CC[C@H](C(N)=O)C1 | 0.842038 | 20.647058 | 233.315002 | 1.999395 | 59.220001 | 0.538462 | 17 | 1 | 3 | 1 | 4 | 2 | 0.9512 | 66.193398 |
O=C(O)C1=CN=C(OC[C@@H]2C[C@@H]3CNC[C@H]23)O1 | 0.798958 | 30.705883 | 238.242996 | 1.519178 | 84.589996 | 0.636364 | 17 | 1 | 5 | 2 | 4 | 3 | 0.6071 | 56.914001 |
C[N+]1=CC=CC2=CC(NC(=O)C3=CC=C(C4=CC=C(C(=O)NC5=CC=C6C(=C5)C=CC=[N+]6C)C=C4)C=C3)=CC=C21 | 0.279523 | 10.95 | 524.624023 | 1.119117 | 65.959999 | 0.058824 | 40 | 6 | 2 | 2 | 5 | 6 | 5.8136 | 158.032394 |
CCCCCSC1=N[N+]2=C(C3=CC=CC=C3N(C(C)=O)[C@H]2C2=CC=CC=C2[N+](=O)[O-])C(=O)N1 | 0.186152 | 14.484848 | 466.542999 | 1.967597 | 113.080002 | 0.304348 | 33 | 3 | 6 | 1 | 7 | 4 | 3.8283 | 125.133102 |
C[S@](=O)C[C@H](NC1=NC[C@H](C(C)(C)C)S1)C(C)(C)C | 0.871478 | 23.947369 | 304.524994 | 2.647973 | 41.459999 | 0.928571 | 19 | 0 | 4 | 1 | 3 | 1 | 2.8867 | 88.448097 |
CCCCCC/C=C/CC/C=C/[C@@H](O)[C@H](CO[C@H]1O[C@@H](CO)[C@H](O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCC | 0.026819 | 21.472727 | 782.200989 | 2.260115 | 148.710007 | 0.891304 | 55 | 0 | 8 | 6 | 38 | 1 | 9.5038 | 225.794693 |
CCN(C[C@H]1CCOC1)C[C@@H](O)C(F)F | 0.728029 | 24 | 223.263 | 2.276127 | 32.700001 | 1 | 15 | 0 | 3 | 1 | 6 | 1 | 0.9708 | 53.0508 |
CCC1=CC=C(NC(N)=NCC2CCN(S(=O)(=O)C(F)(F)F)CC2)C=C1 | 0.595462 | 18.076923 | 392.446991 | 1.838672 | 87.790001 | 0.5625 | 26 | 1 | 3 | 2 | 5 | 2 | 2.5372 | 95.203903 |
CC1=CC=C2C=C3C4=C(C5=CC=CC=C5C=C4)C4(C5=CC=CC=C5C5=CC=CC=C54)C3=CC2=C1.N=C(/C=C(\N)C1=CC=CC=C1)C1=CC=CC=C1 | 0.183374 | 13.235294 | 652.841003 | 0 | 49.869999 | 0.040816 | 51 | 8 | 2 | 2 | 3 | 10 | 11.69919 | 214.366104 |
O=C(CSC1=NN=C(C2=CC=CO2)N1C1=CC=C(Cl)C=C1)C1=CC=CC=C1Cl | 0.285475 | 10.928572 | 430.31601 | 1.663878 | 60.919998 | 0.05 | 28 | 4 | 6 | 0 | 6 | 4 | 5.8091 | 110.577499 |
CNC(=O)[C@@H](C)N(C)C(=O)C1=CC=NC(Cl)=C1 | 0.818065 | 11.764706 | 255.705002 | 2.864815 | 62.299999 | 0.363636 | 17 | 1 | 3 | 1 | 3 | 1 | 0.9415 | 64.869202 |
CC1=CN=C(Br)C(Cl)=C1.CCOC(=O)C(F)(F)Br.CCOC(=O)C(F)(F)C1=NC=C(C)C=C1Cl | 0.148472 | 10.823529 | 659.096008 | 0.000001 | 78.379997 | 0.4 | 34 | 2 | 6 | 0 | 5 | 2 | 7.04144 | 126.702003 |
[CH2-]CCOCC1=CC=CC=C1.[Zn+]Br | 0.470362 | 8.923077 | 294.506989 | 0.000001 | 9.23 | 0.3 | 13 | 1 | 1 | 0 | 4 | 1 | 3.27049 | 54.999001 |
CC[C@H](NC(=O)N[C@H]1CCC[C@@H](CC(=O)O)C1)C(N)=O | 0.569992 | 23.65 | 285.343994 | 2.407283 | 121.519997 | 0.769231 | 20 | 0 | 3 | 4 | 6 | 1 | 0.583 | 72.939598 |
CC1=C(C)C(=N[C@@H]2C3CCN(CC3)[C@H]2C)NC(=N)N1 | 0.688026 | 34.789474 | 261.372986 | 2.040559 | 71.029999 | 0.714286 | 19 | 1 | 3 | 3 | 1 | 4 | 0.82251 | 73.5821 |
CC(C)(C)/C=C/C(=O)N[C@@H]1CCC[C@@H]1CNCC1=NSN=C1 | 0.789865 | 22.318182 | 322.477997 | 1.75075 | 66.910004 | 0.6875 | 22 | 1 | 5 | 2 | 6 | 2 | 2.5149 | 89.482399 |
C[C@H](OC[C@@H]1CCCO1)C(=O)N1CCCS(=O)(=O)C[C@H]1C1=CN(C)N=C1 | 0.740784 | 27.23077 | 385.485992 | 1.734277 | 90.730003 | 0.764706 | 26 | 1 | 7 | 0 | 5 | 3 | 0.6924 | 95.320801 |
O=C(O)[C@]1([C@]2(O)CCC[C@@H]3CNCC[C@@H]32)C=CCN1 | 0.533415 | 45.947369 | 266.341003 | 1.990909 | 81.589996 | 0.785714 | 19 | 0 | 4 | 4 | 2 | 3 | 0.1099 | 70.777 |
CCOC1([C@@H](O)C(=O)C2=C(COC)N(C)N=C2)CC1 | 0.736085 | 18.31579 | 268.312988 | 2.198392 | 73.580002 | 0.692308 | 19 | 1 | 6 | 1 | 7 | 2 | 0.6792 | 67.849297 |
CCC1=NN(C)C=C1CNC(=O)[C@H]1CNC[C@H](C)C1 | 0.847193 | 23.31579 | 264.372986 | 1.886435 | 58.950001 | 0.714286 | 19 | 1 | 4 | 2 | 4 | 2 | 0.8443 | 74.573402 |
CCOC(=O)C1=C(CN2CCC(C3=CC=C(C)C=C3)C2)NC(=O)NC1C1=CC=C(C)C=C1 | 0.676722 | 21.28125 | 433.552002 | 1.597984 | 70.669998 | 0.384615 | 32 | 2 | 4 | 2 | 6 | 4 | 3.96404 | 124.223396 |
CCOC(=O)COCCNC1CC2=CC=CC=C2C1 | 0.595244 | 14.368421 | 263.337006 | 1.572312 | 47.560001 | 0.533333 | 19 | 1 | 4 | 1 | 7 | 2 | 1.3231 | 73.092697 |
CC1=C(C(N)=O)C2=C(CCN(C(=O)NC3=CC=C(S(C)(=O)=O)C=C3)C2)N1 | 0.748723 | 14 | 376.437988 | 1.747547 | 125.360001 | 0.294118 | 26 | 2 | 4 | 3 | 3 | 3 | 1.41572 | 96.732101 |
CC1=CC=CC=C1OCC(=O)N1CC[C@@H](C(=O)O)C1 | 0.888975 | 18.368422 | 263.292999 | 1.85777 | 66.839996 | 0.428571 | 19 | 1 | 3 | 1 | 4 | 2 | 1.30692 | 68.996803 |
CCO[C@@H](CCNC(=O)[C@@H](C)C1=CN=CN=C1)C1CCCC1 | 0.801766 | 18.09091 | 305.421997 | 1.77028 | 64.110001 | 0.705882 | 22 | 1 | 4 | 1 | 8 | 2 | 2.6817 | 85.445702 |
COC1=CC=C(OC)C(NC(=O)CN(CCC2=CC=CC=C2)S(C)(=O)=O)=C1 | 0.706787 | 11.259259 | 392.47699 | 2.076097 | 84.940002 | 0.315789 | 27 | 2 | 5 | 1 | 9 | 2 | 2.1466 | 104.738503 |
N#CC1=CN=CC=C1N1CCN(C(=O)C2=NC=CN=C2C(N)=O)CC1 | 0.820982 | 14.04 | 337.342987 | 1.737803 | 129.100006 | 0.25 | 25 | 2 | 7 | 1 | 3 | 3 | -0.19542 | 87.618401 |
COC(=O)N1CCC(OC2=CC=CC(NC(=O)CC3=CC=CC=C3C3=CC=C(C(F)(F)F)C=C3)=C2)CC1 | 0.429456 | 14.216216 | 512.528015 | 1.377213 | 67.870003 | 0.285714 | 37 | 3 | 4 | 1 | 6 | 4 | 6.1632 | 133.283707 |
CC(=O)C1=CC(Cl)=CC(CN(C)CC2CCCCO2)=C1O | 0.848102 | 18.952381 | 311.80899 | 2.055662 | 49.77 | 0.5625 | 21 | 1 | 4 | 1 | 5 | 2 | 3.2491 | 83.046303 |
CC1=C(C(=O)NC2=CC=C(N3CCN(CCO)CC3)C(C#N)=C2)C=NN1C1=CC=C(I)C=C1.O | 0.434819 | 13.764706 | 574.422974 | 0.000003 | 128.919998 | 0.291667 | 34 | 3 | 7 | 2 | 6 | 4 | 2.1989 | 139.480804 |
CCCCCCCCN1C(SCC(=O)C2=CC=C(C3=CC=CC=C3)C=C2)=NC2=C(C3=C(C[C@H](C)CC3)S2)C1=O | 0.07561 | 14.974359 | 558.812988 | 1.355282 | 51.959999 | 0.424242 | 39 | 4 | 6 | 0 | 12 | 5 | 8.5853 | 165.377502 |
C[C@@H]1CC[C@@H]([C@@H](C)C(=O)O)[C@@]23CO[C@@](C)(CC[C@@H]12)OO3 | 0.789549 | 49.25 | 284.35199 | 1.96673 | 64.989998 | 0.933333 | 20 | 0 | 4 | 1 | 2 | 4 | 2.5966 | 70.6698 |
CCN(C1=CC=CC=C1)S(=O)(=O)C1=CC=CC=C1NC(=O)CN1CC(=O)OC2=CC=C(Cl)C=C21 | 0.390795 | 13.117647 | 499.976013 | 1.59136 | 96.019997 | 0.166667 | 34 | 3 | 6 | 1 | 7 | 4 | 3.9193 | 131.019501 |
CC[C@H](C)[C@@H](C(=O)C1=C(OC)C=NN1CC)N(C)C(=O)OC(C)(C)C | 0.702691 | 13.92 | 353.463013 | 3.250962 | 73.660004 | 0.722222 | 25 | 1 | 6 | 0 | 7 | 1 | 3.3759 | 96.023499 |
[O-][N+]1=C2CCC3=NON=C3C2(O)CC1N1CCOCC1 | 0.531831 | 34.150002 | 280.283997 | 1.707918 | 97.690002 | 0.75 | 20 | 1 | 7 | 1 | 1 | 4 | -0.7833 | 65.947197 |
CC1=CC2=C(C=CO2)C([C@H](O)C2=NSC(I)=C2)=N1 | 0.701874 | 13.055555 | 372.187012 | 2.155873 | 59.150002 | 0.166667 | 18 | 3 | 5 | 1 | 2 | 3 | 3.27902 | 77.638802 |
C.C=C(C)C1=CC=CC=C1.CC(C)CC1=CC=CC=C1.CC1=CC=CC=C1.CCC/C(=C\C(CCC)C1=CC=C2C3=CC=CC=C3C(C)(C)C2=C1)C1=CC=C(C2=CC=C(C)C=C2)C=C1 | 0.121682 | 12.375 | 845.312012 | 0 | 0 | 0.28125 | 64 | 7 | 0 | 0 | 11 | 8 | 18.97164 | 285.199005 |
C[C@H](CCO)NC(=O)C1=CC=CC2=C1C=CN2C | 0.862027 | 12.611111 | 246.309998 | 2.276439 | 54.259998 | 0.357143 | 18 | 2 | 3 | 2 | 4 | 2 | 1.679 | 71.550003 |
CC1(C)C2=CCCC=C2NC2C=CC=CC21 | 0.650548 | 34.375 | 213.324005 | 2.051603 | 12.03 | 0.466667 | 16 | 0 | 1 | 1 | 0 | 3 | 3.3307 | 67.874702 |
COC1=CC=C(O)C(/C=N\NC(=O)CNC(=O)C2=CC=CC(C)=C2)=C1 | 0.548584 | 10.48 | 341.367004 | 1.853067 | 100.019997 | 0.166667 | 25 | 2 | 5 | 3 | 6 | 2 | 1.58932 | 93.9077 |
CN(CC(=O)NC1=CC=CC=C1F)C[C@H](O)CN | 0.669147 | 12.5 | 255.292999 | 2.445753 | 78.589996 | 0.416667 | 18 | 1 | 4 | 3 | 6 | 1 | 0.0156 | 67.587898 |
O=C(NCC1=CON=C1)[C@H]1C[C@H]2CC[C@@H](C1)N2 | 0.813696 | 31.411764 | 235.287003 | 1.522602 | 67.160004 | 0.666667 | 17 | 1 | 4 | 2 | 3 | 3 | 0.8214 | 61.019402 |
COC(=O)[C@](C)(NC(=O)[C@@H]1CC12CCC2)C1=CC=C(F)C=C1 | 0.869719 | 24.045454 | 305.348999 | 1.814162 | 55.400002 | 0.529412 | 22 | 1 | 3 | 1 | 4 | 3 | 2.5203 | 78.301697 |
CCS[C@H]1CCC[C@@H]1NC(=O)CN1N=CC2=CC=CC=C21 | 0.923688 | 21.761906 | 303.431 | 1.636697 | 46.919998 | 0.5 | 21 | 2 | 4 | 1 | 5 | 3 | 2.8267 | 87.4347 |
C[C@H]1CCC(=O)CN1C(=O)C1=CC2=CC=CC=C2O1 | 0.788704 | 19.947369 | 257.289001 | 1.917969 | 50.52 | 0.333333 | 19 | 2 | 3 | 0 | 1 | 3 | 2.6264 | 70.953499 |
COC(=O)[C@]1(N)CC[C@@H](N(CC2=CC=CC=C2)CC2CC2)[C@H]1C | 0.81964 | 30.608696 | 316.445007 | 1.754988 | 55.560001 | 0.631579 | 23 | 1 | 4 | 1 | 6 | 3 | 2.5676 | 90.696404 |
O=C(NCC1=CC=CN=C1)C1CC(S(=O)(=O)N2CCSCC2)CN1 | 0.746371 | 25.5 | 370.5 | 1.532365 | 91.400002 | 0.6 | 24 | 1 | 6 | 2 | 5 | 3 | -0.1931 | 94.097198 |
NC[C@H]1C2=CC(Cl)=CC(Cl)=C2CN1C[C@H]1CCCO1 | 0.932518 | 26.894737 | 301.21701 | 1.832727 | 38.490002 | 0.571429 | 19 | 1 | 3 | 1 | 3 | 3 | 2.9878 | 77.641403 |
CC[C@H](CC(=O)O)NC(=O)N1C[C@H](O)C2(CCC2)C1 | 0.704433 | 26 | 270.32901 | 1.880678 | 89.870003 | 0.846154 | 19 | 0 | 3 | 3 | 4 | 2 | 0.7961 | 68.727303 |
CC1=CC=CC([C@@H](CC(=O)O)NCC2=CC=C(Cl)O2)=C1C | 0.850484 | 12.333333 | 307.777008 | 2.173784 | 62.470001 | 0.3125 | 21 | 2 | 3 | 2 | 6 | 2 | 3.85544 | 81.467499 |
CN(C(=O)[C@@H]1[C@@H]2CN[C@H]1C2)C1(CC(=O)O)CC1 | 0.726377 | 36.176472 | 238.287003 | 1.678757 | 69.639999 | 0.833333 | 17 | 0 | 3 | 2 | 4 | 4 | 0.06 | 60.3755 |
O=C(C1=CN=CO1)N1CC(F)(F)C(F)(F)C1 | 0.694551 | 22.375 | 238.139999 | 2.183013 | 46.34 | 0.5 | 16 | 1 | 3 | 0 | 1 | 2 | 1.401 | 42.300499 |
CC1=C([C@H]2C3=C(CCN2CC2=NC=CN2C)NC=N3)NC2=C(C)C=CC=C12 | 0.588515 | 17.518518 | 360.464996 | 1.652618 | 65.529999 | 0.333333 | 27 | 4 | 4 | 2 | 3 | 5 | 3.38904 | 105.525398 |
C=CC12CCCC(C1)C2=O | 0.503272 | 44.400002 | 136.194 | 2.253349 | 17.07 | 0.666667 | 10 | 0 | 1 | 0 | 1 | 3 | 1.9317 | 39.595001 |
COC1(CC(=O)N2CC(C)(CN)C2)CC1 | 0.731888 | 25.933332 | 212.292999 | 1.795361 | 55.560001 | 0.909091 | 15 | 0 | 3 | 1 | 4 | 2 | 0.3627 | 57.332401 |
NCC1([C@H]2[C@@H]3CCC[C@@H]32)CCOCC1 | 0.728779 | 44.785713 | 195.306 | 1.735647 | 35.25 | 1 | 14 | 0 | 2 | 1 | 2 | 3 | 1.788 | 55.861401 |
CC1=CC=CC=C1OCC(=O)N(C)CCCNCC1CCC1 | 0.71311 | 14.454545 | 304.43399 | 1.566794 | 41.57 | 0.611111 | 22 | 1 | 3 | 1 | 9 | 2 | 2.61202 | 89.138702 |
C=CC(=O)N[C@@H](CCC(=O)C(=O)c1ccc(N2CCN(CCCCCNc3cccc4c3C(=O)C(C3CCC(=O)NC3=O)C4=O)CC2)cc1)C(=O)Nc1cccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)cn2)c1 | 0.007482 | 16.15909 | 1,202.260986 | 0.69189 | 287.170013 | 0.28125 | 88 | 6 | 16 | 7 | 24 | 9 | 8.34592 | 321.517395 |
COC1=NC(=NCCOC2CCOCC2)NC=C1C | 0.802063 | 17.68421 | 267.32901 | 1.811146 | 68.730003 | 0.692308 | 19 | 1 | 5 | 1 | 5 | 2 | 0.82302 | 70.099701 |
O=C(O)C1=CC=CC(N2C(=O)C3=CC=CC4=C(NCCO)C=CC(=C34)C2=O)=C1 | 0.591302 | 13.107142 | 376.368011 | 1.879127 | 106.940002 | 0.095238 | 28 | 3 | 5 | 3 | 5 | 4 | 2.7428 | 104.064796 |
N[C@H](CO)CCN1CC[C@H](C2=CC=CO2)C1 | 0.775519 | 23.75 | 224.304001 | 1.755998 | 62.630001 | 0.666667 | 16 | 1 | 4 | 2 | 5 | 2 | 0.7786 | 62.1842 |
CN1N=CC(CNC[C@H]2OCCC2(C)C)=C1N | 0.817963 | 23.117647 | 238.335007 | 1.819811 | 65.099998 | 0.75 | 17 | 1 | 5 | 2 | 4 | 2 | 0.907 | 67.465103 |
CC(O)CN1CCN(C2=CC(F)=C(N)C=C2F)CC1 | 0.80692 | 18.631578 | 271.311005 | 2.03413 | 52.73 | 0.538462 | 19 | 1 | 4 | 2 | 3 | 2 | 1.0498 | 71.104202 |
CN(C)C(=O)NCCNC(=O)C1=CC=CN2C=CN=C12 | 0.789524 | 10.3 | 275.312012 | 1.893929 | 78.739998 | 0.307692 | 20 | 2 | 4 | 2 | 4 | 2 | 0.3353 | 74.610901 |
CN(C[C@@H](O)C(F)(F)F)C(=O)[C@@H]1CCC[C@@H]1NC(=O)OC(C)(C)C | 0.81002 | 22.833334 | 354.368988 | 2.635291 | 78.870003 | 0.866667 | 24 | 0 | 4 | 2 | 4 | 1 | 2.0614 | 80.197502 |
N#CC1=CC=C(C2=NC(C3=CC=CC=C3)=NC(C3=CC=CC(C4=CC=C(C5=CC=C6OC7=CC=CC=C7C(C7=CC=CC=C7)(C7=CC=CC=C7)C6=C5)C=C4)=C3)=N2)C=C1 | 0.162553 | 12.396552 | 742.882019 | 1.033251 | 71.690002 | 0.018868 | 58 | 9 | 5 | 0 | 7 | 10 | 12.56668 | 230.106003 |
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