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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CCNC1=NC(C)=CC(NC2=CC=C(NS(=O)(=O)C3=CC=C4C=CC=C5CCC3=C54)C=C2)=N1 | 0.359411 | 12.666667 | 459.575012 | 1.36407 | 96.010002 | 0.2 | 33 | 4 | 6 | 3 | 7 | 5 | 5.01302 | 132.821899 |
CC1=CC=C(CNC(=O)CN2C(=O)CC(C3=CC=CS3)=NC3=CC=CC=C32)C=C1 | 0.69295 | 13.482759 | 403.506989 | 1.511282 | 61.77 | 0.173913 | 29 | 3 | 4 | 1 | 5 | 4 | 4.23042 | 116.953697 |
C[C@@H]1CCC[C@]23C[C@@H]4[C@H](C[C@@]12C)[C@@]4(C)C3 | 0.553162 | 70.199997 | 204.356995 | 1.809519 | 0 | 1 | 15 | 0 | 0 | 0 | 0 | 5 | 4.2489 | 62.493 |
O=C1C[C@H](C(=O)N2C[C@H]3OCCN(C(=O)/C=C/C4CC4)[C@H]3C2)CCN1 | 0.72437 | 32.639999 | 347.415009 | 1.400808 | 78.949997 | 0.722222 | 25 | 0 | 4 | 1 | 3 | 4 | -0.083 | 89.418701 |
CN1CC2=CC=C(NC3=NC=C4C(=O)N5CC=CCC6(CC6)CN6C(=O)COC7=CC=C(N=C76)N5C4=N3)C=C2C1.CN1CCC2=CC(NC3=NC=C4C(=O)N5CC=CCC6(CC6)CN6C(=O)COC7=CC=C(N=C76)N5C4=N3)=CC=C2C1.CN1CCC2=CC=C(NC3=NC=C4C(=O)N5CC=CCC(C)(C)CN6C(=O)COC7=CC=C(N=C76)N5C4=N3)C=C2C12CC2 | 0.130251 | 19.524193 | 1,665.895996 | 0 | 331.230011 | 0.373626 | 124 | 12 | 30 | 3 | 6 | 24 | 10.2152 | 466.319092 |
CC(C)(C)C1=CC(N(C2=CC=CC=C2)C2=CC=CC=C2)=C2C(=C1)C1=CC(C(C)(C)C)=CC3=C1N2C1=CC2=C(C=C31)N1C3=C(N(C4=CC=CC=C4)C4=CC=CC=C4)C=C4C=CC=CC4=C3C3=C1C2=C1C=CC=CC1=C3 | 0.16501 | 12.72973 | 951.22998 | 1.176527 | 15.3 | 0.114286 | 74 | 15 | 4 | 0 | 6 | 15 | 19.827801 | 317.537994 |
CO[C@H](C)CN[C@H](C)CCNC(=O)C1CCC1 | 0.674458 | 19.470589 | 242.363007 | 1.9883 | 50.360001 | 0.923077 | 17 | 0 | 3 | 2 | 8 | 1 | 1.3058 | 68.903397 |
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCC | 0.026142 | 12.652778 | 1,003.632019 | 4.265612 | 78.900002 | 0.742424 | 72 | 0 | 6 | 0 | 55 | 0 | 20.712 | 311.330994 |
CCN[C@H](C1=C(C)N=CN1C)C1=NC(C)=NN1C | 0.87168 | 12.944445 | 248.334 | 2.493686 | 60.560001 | 0.583333 | 18 | 2 | 6 | 1 | 4 | 2 | 0.86434 | 69.204697 |
C[C@H](O)C[C@H]1CCCCN1[C@@H](C)CC(N)=O | 0.733672 | 26.3125 | 228.335999 | 2.544455 | 66.559998 | 0.916667 | 16 | 0 | 3 | 2 | 5 | 1 | 0.8757 | 63.916199 |
COC(=O)C1=CC=CN1CC1=CC=CC=C1C#N | 0.772625 | 9.777778 | 240.261993 | 2.326729 | 55.02 | 0.142857 | 18 | 2 | 4 | 0 | 3 | 2 | 2.19468 | 66.030502 |
CC(C)C[C@@H]1NC(=O)CN(C[C@@H]2C[C@@H]3C[C@H]3CO2)C1=O | 0.827859 | 36.849998 | 280.368011 | 1.586223 | 58.639999 | 0.866667 | 20 | 0 | 3 | 1 | 4 | 3 | 0.7845 | 73.919701 |
CC(C)(C)OC(=O)N1CC[C@H](C2CC(N[C@@H]3C[C@@H]4CS(=O)(=O)C[C@@H]4C3)C2)C1 | 0.790199 | 40.629631 | 398.569 | 1.174099 | 75.709999 | 0.95 | 27 | 0 | 5 | 1 | 3 | 4 | 2.4348 | 104.217499 |
CCCCOC1=C(CNCCCCCCNCC2=CC=C3C=CC=CC3=C2OCCCC)C=CC2=CC=CC=C12.CS(=O)(=O)O | 0.07038 | 11.377778 | 636.898987 | 0.000001 | 96.889999 | 0.459459 | 45 | 4 | 6 | 3 | 19 | 4 | 8.2946 | 188.056 |
C=C(C)C(CC=C(C)C)CC12CC(CC=C(C)C)C(C)(C)C(CC=C(C)C)(C(=O)C(=C(O)C3=CC=C(OCC4=CC=CC([N+](=O)[O-])=C4)C(OCC4=CC=CC([N+](=O)[O-])=C4)=C3)C1=O)C2=O.CC(C)=CCOC1=CC=C(C(=O)C2=C3OC(C)(C)C(CC=C(C)C)CC34CC(CC=C(C)C)C(C)(C)C(CC=C(C)C)(C2=O)C4=O)C=C1OCC=C(C)C | 0.006967 | 22.974577 | 1,612.105957 | 0 | 255.080002 | 0.48 | 118 | 4 | 16 | 1 | 32 | 9 | 24.189301 | 467.521088 |
CCCCCCCCCCCCCCCCCCCC(=O)OCC1(COC(=O)CCCCCCCCCCCCCCCCCCC)COC(CCCCCCCCCCCCCCCCCC)=N1 | 0.04484 | 13.231884 | 972.663025 | 2.307906 | 74.190002 | 0.952381 | 69 | 0 | 6 | 0 | 57 | 1 | 20.9753 | 299.759003 |
O=C(O)[C@@]12C[C@@H]1[C@H](NC(=O)[C@]13CCCC[C@H]1NCC3)C2 | 0.716141 | 48.700001 | 278.35199 | 1.428096 | 78.43 | 0.866667 | 20 | 0 | 3 | 3 | 3 | 4 | 0.8881 | 72.032204 |
[208TlH] | 0.464921 | 0 | 208.990021 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | -0.6485 | 7.149 |
N=C(N)C1=CC=C(NCC(O)CN2CCN(C3=NC=CC=N3)CC2)C=C1 | 0.418584 | 16.26923 | 355.446014 | 1.399575 | 114.389999 | 0.388889 | 26 | 2 | 7 | 4 | 7 | 3 | 0.35567 | 102.639603 |
C[C@@H]1CCN(C(=O)NC[C@@]2(C)CCCS2)[C@@H]1C | 0.823661 | 37.470589 | 256.415009 | 1.811441 | 32.34 | 0.923077 | 17 | 0 | 2 | 1 | 2 | 2 | 2.712 | 73.444702 |
CN(C)C1=CC=C(C2=CCC(C)(C)C3=CC(C(O)C#CC4=CC=C(C(=O)O)C=C4)=CC=C23)C=C1 | 0.503501 | 14.794118 | 451.56601 | 1.631966 | 60.77 | 0.233333 | 34 | 3 | 3 | 2 | 4 | 4 | 5.6489 | 137.172104 |
CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](C(C)C)N3C=C(OC4=CC=CC=C4)C=N3)C=C2)SC=N1.CC1=NOC([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)C[C@@H](C)C2=CC=C(C3=C(C)N=CS3)C=C2)C(C)C)=C1.CC[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](C1=CC(C)=NO1)C(C)C)C1=CC=C(C2=C(C)N=CS2)C=C1 | 0.03549 | 19.160715 | 1,580.024048 | 0 | 314.670013 | 0.435294 | 112 | 10 | 22 | 5 | 25 | 13 | 14.4067 | 431.262787 |
C[C@@H](N)C1(NS(=O)(=O)C[C@@H]2C[C@H]2C(F)(F)F)CC1 | 0.791214 | 32.055557 | 286.319 | 1.905862 | 72.190002 | 1 | 18 | 0 | 3 | 2 | 5 | 2 | 0.984 | 60.1889 |
CC[C@@H]1C[C@@H](C)CN1C1=NN=C([C@@H]2CCS(=O)(=O)C2)N1CCC[C@@H]1NC(=O)NC1=O | 0.602859 | 30.666666 | 438.553986 | 1.557074 | 126.290001 | 0.789474 | 30 | 1 | 8 | 2 | 7 | 4 | 0.7932 | 110.936203 |
CNCCCCS(=O)(=O)NCC1(CN(C)C)CC1 | 0.561936 | 18.222221 | 277.43399 | 2.245626 | 61.439999 | 1 | 18 | 0 | 4 | 2 | 10 | 1 | 0.2472 | 75.171204 |
O=C(CN1CCN(C(=O)C2=CC=CC(Cl)=C2)CC1)C1=CC=C(F)C=C1 | 0.78651 | 15.2 | 360.81601 | 1.538013 | 40.619999 | 0.263158 | 25 | 2 | 3 | 0 | 4 | 3 | 3.1198 | 94.526001 |
CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12.[Zn] | 0.380388 | 52.57143 | 536.083984 | 0.000003 | 74.599998 | 0.866667 | 35 | 0 | 3 | 2 | 1 | 5 | 6.4101 | 133.071594 |
C[C@@H](NC(=O)C1=NC=C(Cl)C=C1Cl)C1=CC=CN1 | 0.908836 | 12.166667 | 284.145996 | 2.12339 | 57.779999 | 0.166667 | 18 | 2 | 2 | 2 | 3 | 2 | 3.2075 | 70.930901 |
CC(=O)CCC(=O)C1=CC(I)=CC=C1OCC1=C(F)C=C(F)C=C1F | 0.437268 | 10.6 | 462.204987 | 2.224341 | 43.369999 | 0.222222 | 25 | 2 | 3 | 0 | 7 | 2 | 4.8394 | 94.052498 |
CC(=O)NC1CCC(N[C@H]2CCO[C@@H]2C2=CC=CC=C2)CC1 | 0.89849 | 31.863636 | 302.417999 | 1.518187 | 50.360001 | 0.611111 | 22 | 1 | 3 | 2 | 4 | 3 | 2.5535 | 86.5364 |
CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(O)CN(CC1=CC=C(C(F)(F)F)C=C1)NC(=O)C(NC(=O)OC)C(C)(C)C)N1CCN(CC2=CC=CC(C)=N2)C1=O | 0.131271 | 16.034483 | 811.947021 | 1.629145 | 156.440002 | 0.5 | 58 | 3 | 8 | 4 | 17 | 4 | 5.45362 | 211.592896 |
C1=CC=C(C2=NC(C3=CC=CC=C3)=NC(C3=CC=CC(N4C5=CC=CC=C5C5=CC=C6C(=C54)C=CN6C4=CC=C5C(=C4)C4=CC=CC=C4N5C4=CC=CC=C4)=C3)=N2)C=C1.C1=CC=C(N2C3=CC=CC=C3C3=CC(N4C=CC5=C6NC7=CC=CC=C7C6=CC=C54)=CC=C32)C=C1.ClC1=CC=CC(C2=NC(C3=CC=CC=C3)=NC(C3=CC=CC=C3)=N2)=C1 | 0.137822 | 11.571428 | 1,546.255005 | 0 | 117.779999 | 0 | 119 | 24 | 11 | 1 | 11 | 24 | 26.8988 | 489.7677 |
CC(C)N1C(=O)CN(C2=NN=C([C@H]3C[C@H]3C)N2C[C@@H]2CCOC2)CC1(C)C | 0.78998 | 30.444445 | 375.516998 | 1.627854 | 63.490002 | 0.85 | 27 | 1 | 6 | 0 | 5 | 4 | 2.2736 | 103.744003 |
CCCC1CCCC(C(=O)O)(N(C)C(C)=O)CC1 | 0.785656 | 28.5 | 255.358002 | 2.861892 | 57.610001 | 0.857143 | 18 | 0 | 2 | 1 | 4 | 1 | 2.6685 | 70.2938 |
CNC(=O)COC1=CC2=CC(NC3NC(N4CCC(N5CCN(C6CC(OC7=CC=C(C(C)(C)O)C=C7C7=CN(C)C(=O)C8NCC(C9CCCCC9)C78)C6)CC5)CC4)NCC3Cl)=CC=C2N(C)C1=O | 0.136356 | 29.9 | 983.700012 | 0.711848 | 167.940002 | 0.641509 | 70 | 3 | 14 | 6 | 13 | 10 | 4.0019 | 273.687286 |
CC1(C)CC(N)C2=CC(F)=C(N3CCCC3)C=C2O1.Cl.Cl | 0.846407 | 22.666666 | 337.265991 | 0.000001 | 38.490002 | 0.6 | 21 | 1 | 3 | 1 | 1 | 3 | 3.8304 | 88.595398 |
CC1=CC=C(C(=O)NCCOCC(F)F)C=C1S(N)(=O)=O | 0.720263 | 11.666667 | 322.333008 | 2.632287 | 98.489998 | 0.416667 | 21 | 1 | 4 | 2 | 7 | 1 | 0.65392 | 71.708397 |
COC1=CC(NC(=O)[C@H](C(=O)OC(C)(C)C)C2CC2)=CC=C1O | 0.494676 | 15.652174 | 321.372986 | 2.111583 | 84.860001 | 0.529412 | 23 | 1 | 5 | 2 | 5 | 2 | 2.7072 | 85.347504 |
COC(=O)CS[C@@H]1CCN(C(=O)C2=CC=C(C#N)C=C2)C1 | 0.791519 | 17.333334 | 304.371002 | 1.893481 | 70.400002 | 0.4 | 21 | 1 | 5 | 0 | 4 | 2 | 1.67898 | 79.939499 |
COC1=CC=C(NC(=O)/C=C/C2=CC=C(C3=CC=C(Cl)C=C3Cl)O2)C([N+](=O)[O-])=C1 | 0.300264 | 10.862069 | 433.247009 | 1.735306 | 94.610001 | 0.05 | 29 | 3 | 5 | 1 | 6 | 3 | 5.8221 | 111.476097 |
CC1CCC(C(N)CC2=CC=C(I)C=C2)CC1 | 0.825551 | 26.764706 | 343.252014 | 1.878459 | 26.02 | 0.6 | 17 | 1 | 1 | 1 | 3 | 2 | 3.9873 | 81.960403 |
COC1=CC=C(C2=CC(=O)C3=CC=C(O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)C=C3O2)C=C1OC | 0.143799 | 32.386364 | 622.575989 | 1.350738 | 227.199997 | 0.482759 | 44 | 3 | 15 | 7 | 9 | 5 | -1.5199 | 148.052597 |
CO[C@H]1CCO[C@H](CNC2=CC(NN)=NC=N2)C1 | 0.515166 | 23.666666 | 253.306 | 1.827276 | 94.32 | 0.636364 | 18 | 1 | 7 | 3 | 5 | 2 | 0.3681 | 68.102798 |
CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC2=CN=CC2)C(=O)N[C@@H](CO)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CC2=CNC3=CC=CC=C23)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC2=CN(CC(=O)O)C3=CC=CC=C23)... | 0.013354 | 24.833334 | 1,941.206055 | 1.10956 | 691.929993 | 0.516484 | 138 | 5 | 26 | 21 | 27 | 9 | -4.64193 | 502.197296 |
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC | 0.022205 | 13.704762 | 1,536.220947 | 5.23832 | 236.949997 | 0.953488 | 105 | 0 | 15 | 3 | 87 | 0 | 26.521 | 432.412415 |
CC1=NC(CNC2=CN(C(C)C)N=C2Br)=NO1 | 0.939351 | 11.117647 | 300.160004 | 2.034534 | 68.769997 | 0.5 | 17 | 2 | 6 | 1 | 4 | 2 | 2.53002 | 66.673698 |
N#C[C@]12C(=O)[C@]34[C@H]5[C@@H]6[C@H](CC[C@H]51)[C@H]2O[C@@]63[C@H]1C=C[C@@H]4[C@H](C(=O)C2=CC=CC=C2)[C@H]1C(=O)C1=CC=CC=C1 | 0.474262 | 50.027027 | 487.554993 | 1.287537 | 84.230003 | 0.4375 | 37 | 2 | 5 | 0 | 4 | 9 | 4.30288 | 130.929001 |
CC(C)CC(C(=O)NCC(=O)NCCCOC1OC(CO)C(O)C(O)C1C)N(CC(=O)NCC(=O)NCCCOC1OC(CO)C(O)C(O)C1C)CC(=O)NCC(=O)NCCCOC1OC(CO)C(O)C(O)C1C | 0.027839 | 30.567568 | 1,070.197998 | 1.533229 | 415.290009 | 0.869565 | 74 | 0 | 22 | 15 | 32 | 3 | -7.1543 | 255.354401 |
[C-]#N.[Zn] | 0.306251 | 0.666667 | 91.407997 | 0 | 23.790001 | 0 | 3 | 0 | 1 | 0 | 0 | 0 | 0.09387 | 4.968 |
CCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)/C=C/CCCCCCCCCCCCCCCCCCCCCCCC | 0.032043 | 12.756757 | 1,040.781982 | 3.450117 | 95.860001 | 0.882353 | 74 | 0 | 5 | 3 | 62 | 0 | 21.141399 | 324.068298 |
CC1=CC(C)=NC(N2N=C(C)C(CC(=O)N3CC(S(C)(=O)=O)C3)=C2C)=N1 | 0.77762 | 15.192307 | 377.470001 | 1.797864 | 98.050003 | 0.529412 | 26 | 2 | 7 | 0 | 4 | 3 | 0.69388 | 97.017799 |
C1=CC=C(C2=C3SC4=CC=CC=C4C3=CC=C2N2C3=CC=CC4=C3B(C3=CC=C5OC6=CC=CC=C6C5=C32)C2=CC=C3OC5=CC=CC=C5C3=C2N4C2=CC=C3C(=C2C2=CC=CC=C2)SC2=CC=CC=C23)C=C1 | 0.16459 | 13.123287 | 964.97998 | 1.048789 | 32.759998 | 0 | 73 | 15 | 6 | 0 | 4 | 17 | 17.6378 | 311.670013 |
C.C.CC1=CN=C2C(C(N)=O)=CC(CN3C=C(C(=O)O)C(C#N)=N3)=CC2=C1.CCOC(=O)C1=CN(CC2=CC(C(N)=O)=C3N=CC(C)=CC3=C2)N=C1C#N | 0.171571 | 10.166667 | 730.786011 | 0 | 258.779999 | 0.210526 | 54 | 6 | 13 | 3 | 9 | 6 | 4.6643 | 198.461594 |
CC1(C[C@@H](O)[C@H]2CCCNC2)CS(=O)(=O)C1 | 0.746013 | 34 | 247.360001 | 1.848803 | 66.400002 | 1 | 16 | 0 | 4 | 2 | 3 | 2 | 0.1717 | 62.978298 |
CCC1=CC=C(C2=CN3C=C(C)C=NC3=N2)C(C)=C1C | 0.703489 | 11.2 | 265.359985 | 2.177374 | 30.190001 | 0.294118 | 20 | 3 | 3 | 0 | 2 | 3 | 3.88396 | 82.012001 |
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(OC4OC5COC(C6=CC=CC(OCC7=CC=CC=C7)=C6)OC5C(O)C4O)C(O)C3O)C=C2)NC1=O | 0.036832 | 34.925232 | 1,503.536987 | 0.824545 | 583.22998 | 0.536232 | 107 | 4 | 32 | 21 | 21 | 11 | -8.881 | 365.397308 |
CCCOC(=O)C1=CC=C(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@@H]3C=C[C@H]2C3)C=C1 | 0.611853 | 26.440001 | 343.378998 | 1.659677 | 92.699997 | 0.421053 | 25 | 1 | 4 | 2 | 6 | 3 | 2.7148 | 90.998001 |
O=C(O)C1=CC(C2CN3CCC2CC3)=NC2=CC=CC=C12 | 0.919899 | 27.904762 | 282.342987 | 1.837941 | 53.43 | 0.411765 | 21 | 2 | 3 | 1 | 2 | 5 | 2.7422 | 80.6073 |
O=C(OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)O[C@@H]2COC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C(O)=C1 | 0.032852 | 20.209999 | 1,407.031982 | 1.28279 | 656.849976 | 0.196721 | 100 | 7 | 39 | 22 | 18 | 9 | 1.4733 | 311.051086 |
CN1C2CCC1CN(CC1=CC=C(C#N)C=C1)CC2 | 0.811545 | 28 | 255.365005 | 1.64896 | 30.27 | 0.5625 | 19 | 1 | 3 | 0 | 2 | 3 | 2.22678 | 75.624001 |
C=CC[S@](=O)(=NC(=O)[C@@H](C)CC(=O)C1=CC=C(Cl)C=C1)C1=CC=CC=C1 | 0.504846 | 14.076923 | 389.903992 | 2.209631 | 63.57 | 0.2 | 26 | 2 | 3 | 0 | 7 | 2 | 4.7886 | 104.912903 |
C=CC1CC1(NC(=O)[C@@H]1C[C@@H](OC2=CC=NC(N3CCOCC3)=N2)CN1C(=O)[C@@H](NC(=O)OC)C(C)C)C(=O)NS(=O)(=O)C1CC1 | 0.247544 | 26.565218 | 663.754028 | 1.368686 | 198.460007 | 0.655172 | 46 | 1 | 12 | 3 | 12 | 5 | -0.2886 | 163.026901 |
CC[C@@H](CNC(=O)C(F)F)NC(=O)C(C)C | 0.720101 | 12.6875 | 236.261993 | 4.018227 | 58.200001 | 0.8 | 16 | 0 | 2 | 2 | 6 | 0 | 0.9185 | 56.073399 |
CC1CCCC(C)N1NC(=O)NC1C=CC(C(=O)O)C1 | 0.684608 | 33.900002 | 281.355988 | 1.810173 | 81.669998 | 0.714286 | 20 | 0 | 3 | 3 | 3 | 2 | 1.4928 | 74.952202 |
CC1=CC=NC=C1CN(C)CC1=NC=CN1C(F)F | 0.833882 | 11.473684 | 266.295013 | 2.034873 | 33.950001 | 0.384615 | 19 | 2 | 4 | 0 | 5 | 2 | 2.61362 | 67.625 |
C=C(C)C(=O)NC1=CC=C(C(=O)OC2=CC=C(OC(=O)C(=C)C)C=C2)C=C1.C=C(C)C(=O)NC1=CC=C(C2=CC=C(NC(=O)C(=C)C)C=C2)C=C1.C=C(C)C(=O)NC1=CC=C(OC(=O)C2=CC=C(NC(=O)C(=C)C)C=C2)C=C1.C=C(C)C(=O)NC1=CC=C(OC(=O)C2=CC=C(OC(=O)C(=C)C)C=C2)C=C1 | 0.019694 | 9.866667 | 1,415.562988 | 0 | 306.100006 | 0.096386 | 105 | 8 | 16 | 6 | 23 | 8 | 16.121599 | 406.965698 |
CC1=CC=C(CC(=O)N2CC[C@H]3CCN(C(=O)C4=NC=CC=C4F)[C@H]3C2)O1 | 0.831162 | 22 | 371.411987 | 1.463479 | 66.650002 | 0.45 | 27 | 2 | 4 | 0 | 3 | 4 | 2.42782 | 95.472504 |
CCCCCCCCCC[Si](C)(O)[Si](O[SiH2]O)(O[Si](O[Si](C)(C)O[Si](C)(C)C)([Si](O[SiH2]O)([Si](C)(C)OC)[Si](O[SiH3])([SiH2]O)[SiH2]O)[Si](O[Si](O[SiH](C)O)([SiH2]O)[SiH2]O)([Si](O[SiH2]O)([SiH2]O)[SiH2]O)[Si](O[SiH2]O)([SiH2]O)[SiH2]O)[SiH2]O | 0.019884 | 23.260275 | 1,511.284058 | 11.348524 | 404.980011 | 1 | 73 | 0 | 26 | 15 | 45 | 0 | -17.9056 | 348.541992 |
C[C@@H](C1CCOCC1)N1N=CC(S(C)(=O)=O)=C1O | 0.88821 | 19.888889 | 274.34201 | 2.256295 | 81.419998 | 0.727273 | 18 | 1 | 6 | 1 | 3 | 2 | 0.9798 | 65.2556 |
O=C(CN1CCOCC1)C1=CN([C@H]2CC2(F)F)N=C1 | 0.76586 | 26.31579 | 271.266998 | 1.60625 | 47.360001 | 0.666667 | 19 | 1 | 5 | 0 | 4 | 3 | 0.9781 | 62.4175 |
CCC(C)(C)NC(=O)/C=C/C1=CC=NC=C1 | 0.788398 | 11.6875 | 218.300003 | 2.555732 | 41.990002 | 0.384615 | 16 | 1 | 2 | 1 | 4 | 1 | 2.3996 | 65.783699 |
CC(C)CN(C1COCC1N)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1.NC1COCC1N(C1=CC=CC=C1)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1.NC1COCC1N(CC1=CC=CC=C1)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1.NC1COCC1N(CC1CC1)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1 | 0.027653 | 30.628099 | 1,797.350952 | 0 | 718.599976 | 0.768116 | 121 | 2 | 32 | 20 | 39 | 11 | -7.6244 | 443.287994 |
C#CCN(CC1=CC=C2N=C(N)NC(=O)C2=C1)C1=CC=C(C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C=C1 | 0.068406 | 12.358491 | 735.70697 | 1.568071 | 311.51001 | 0.323529 | 53 | 3 | 11 | 9 | 20 | 3 | -0.1079 | 186.461899 |
C=C(NCC1=CN(CCOCCOCCOCCOCCOCCOCCOCCC(C)(C)C)N=N1)OCC1=CC=C(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CON=C(CSC(C)(C)C)CSC(C)(C)C)C(C)C)C=C1 | 0.019056 | 12.641975 | 1,182.603027 | 1.671007 | 268.559998 | 0.736842 | 81 | 2 | 20 | 5 | 47 | 2 | 7.1473 | 320.179199 |
C[C@@H](C(=O)NC1=CC=C(F)C(N2C(=O)CNC2=O)=C1)C1=CC=C(Cl)S1 | 0.797114 | 15.24 | 381.81601 | 1.813223 | 78.510002 | 0.1875 | 25 | 2 | 4 | 2 | 4 | 3 | 3.339 | 93.658401 |
COCCN1CCCC2(CCN(C(=O)[C@H]3CCOC3)CC2)C1=O | 0.770872 | 27.695652 | 324.42099 | 1.576607 | 59.080002 | 0.882353 | 23 | 0 | 4 | 0 | 4 | 3 | 0.9005 | 84.862999 |
NC1=CC(N)=CC(C(=O)OCCCOC(=O)/C=C/C2=CC=C(OC(F)(F)C3=CC=C(OCCCC(F)(F)F)C=C3F)C=C2)=C1 | 0.067129 | 11.772727 | 626.549988 | 1.422202 | 123.099998 | 0.266667 | 44 | 3 | 8 | 2 | 14 | 3 | 6.6432 | 148.307297 |
FC1=CN=CN=C1N1CC[C@@H](C2CNC2)C1 | 0.797876 | 25.8125 | 222.266998 | 1.707519 | 41.049999 | 0.636364 | 16 | 1 | 4 | 1 | 2 | 3 | 0.6614 | 58.669701 |
CN(C(=O)N[C@@H]1C[C@H]2C[C@]2(C(=O)O)C1)C1CC(O)C1 | 0.69104 | 43.052631 | 268.312988 | 1.502069 | 89.870003 | 0.846154 | 19 | 0 | 3 | 3 | 3 | 3 | 0.4044 | 66.521301 |
C=CCOC(=O)NN1N=NC2=CC=C(C)C=C2C1=O | 0.830736 | 10.157895 | 260.252991 | 2.343776 | 86.110001 | 0.166667 | 19 | 2 | 6 | 1 | 3 | 2 | 0.96602 | 69.440697 |
CCOC1=CC([C@@H]2NC(=O)NC(C)=C2C(=O)OC)=CC=C1OC[C@H](O)N/N=C\C1=CC(Br)=C(OCC2=CC=C(C)C=C2)C(OC)=C1 | 0.080209 | 15.108696 | 697.583008 | 1.384204 | 148.970001 | 0.30303 | 46 | 3 | 10 | 4 | 14 | 4 | 4.86562 | 175.171906 |
C=C[C@@H]1C[N+]1(NC(=O)[C@@H]1C[C@@H](OC(=O)N2CC3=CC=CC(F)=C3C2)CN1C(=O)[C@@H](NC1=CC=CC(C(F)(F)F)=C1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1 | 0.154745 | 24.547171 | 765.807007 | 1.25826 | 154.220001 | 0.485714 | 53 | 2 | 8 | 3 | 8 | 6 | 4.411 | 182.072296 |
CC1=NN=C(NCC2=CC=CC(N3CCCS3(=O)=O)=C2)C(C#N)=C1C | 0.899672 | 15.8 | 357.438995 | 1.805725 | 98.980003 | 0.352941 | 25 | 2 | 6 | 1 | 4 | 3 | 2.11712 | 95.739502 |
CN1CC[C@]23C4=C5C=CC(O)=C4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5.CNC(=O)[C@H]1O[C@@H](N2C=NC3=C(NCC4=CC=CC(I)=C4)N=CN=C32)[C@H](O)[C@@H]1O | 0.126897 | 31.799999 | 795.63501 | 0 | 187.350006 | 0.428571 | 50 | 4 | 13 | 6 | 5 | 9 | 1.6063 | 189.375595 |
C1=CC=C(NC2=CC=CC=C2)C=C1.O=C(NC1=C(C(=O)NCC2=CC=CO2)C2=C(CCCC2)S1)C1=CC=C([N+](=O)[O-])C=C1.O=C(NC1=C(C(=O)NCC2=CC=CO2)C2=C(CCCC2)S1)C1=CC=C([N+](=O)[O-])C=C1.O=C(NC1=C(C(=O)NCC2=CC=CO2)C2=C(CCCC2)S1)C1=CC=C([N+](=O)[O-])C=C1 | 0.027526 | 12.38835 | 1,445.625 | 0 | 355.470001 | 0.2 | 103 | 11 | 19 | 7 | 20 | 14 | 16.361401 | 391.833099 |
CCC1=CC=CC(CC)=C1NC(=O)COC(=O)CCN1C(=O)C2C3CCC(C3)C2C1=O | 0.509669 | 26.32258 | 426.513 | 1.263122 | 92.779999 | 0.583333 | 31 | 1 | 5 | 1 | 8 | 4 | 2.7143 | 113.9347 |
COC1=CC=CC(CN2CCN(S(=O)(=O)CC3=CC=CC=C3)CC2)=C1OC | 0.72638 | 16.222221 | 390.505005 | 1.607867 | 59.080002 | 0.4 | 27 | 2 | 5 | 0 | 7 | 3 | 2.3514 | 105.4618 |
CCC(CC)(CNS(=O)(=O)CCS(C)(=O)=O)C(=O)O | 0.610325 | 13.421053 | 315.412994 | 4.73093 | 117.610001 | 0.9 | 19 | 0 | 5 | 2 | 9 | 0 | -0.1586 | 72.1511 |
CCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCC/C=C/CCCCCCCCCCCCCCCCCCC | 0.0362 | 13.435484 | 874.518005 | 3.562233 | 89.790001 | 0.912281 | 62 | 0 | 4 | 4 | 52 | 0 | 17.282101 | 273.0401 |
CC(O)C(N)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(=O)O)C(=O)O | 0.05471 | 14.538462 | 553.572998 | 3.196961 | 292.779999 | 0.478261 | 39 | 1 | 9 | 10 | 16 | 1 | -3.2899 | 137.058502 |
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