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SMILES string | MW float64 | HBD int64 | HBA int64 | PSA float64 | ROTB int64 | AROM int64 | ALERTS int64 | ALOGP float64 | QED float64 | regime string | dataset string |
|---|---|---|---|---|---|---|---|---|---|---|---|
COC(=O)[C@H](C1:C:C:C:C:C:1Cl)N1CCC2:S:C:C:C:2C1 | 321.829 | 0 | 3 | 29.54 | 3 | 2 | 1 | 3.6739 | 0.807761 | low | data1 |
OC1(C#CC2:C:C:C(C3:C:C:C:C:C:3):C:C:2)CN2CCC1CC2 | 303.405 | 1 | 2 | 23.47 | 1 | 2 | 1 | 3.1618 | 0.818112 | low | data1 |
COC1:C:C:C(C2:C:O:C3:C:C(OC):C:C(OC):C:3:C:2=O):C:C:1 | 312.321 | 0 | 5 | 57.9 | 4 | 3 | 0 | 3.4858 | 0.737883 | low | data1 |
OC1:N:C:N:C2:S:C:C(C3:C:C:S:C:3):C:1:2 | 234.305 | 1 | 3 | 46.01 | 1 | 3 | 0 | 3.1254 | 0.703281 | low | data1 |
O=C1CCCCCN1 | 113.16 | 1 | 1 | 29.1 | 0 | 0 | 0 | 0.6766 | 0.491365 | low | data1 |
CCCSC1:N:C:C:C:C:1C(=O)N1CCCC1C1:C:C:N:C:C:1 | 327.453 | 0 | 4 | 46.09 | 5 | 2 | 1 | 3.956 | 0.780014 | low | data1 |
NC1:C:C:C(C2:N:C3:C:C:C(O):C:C:3:S:2):C:C:1 | 242.303 | 2 | 3 | 59.14 | 1 | 3 | 1 | 3.2511 | 0.643848 | low | data1 |
CNCC[C@@H](OC1:C:C:C:C:C:1C)C1:C:C:C:C:C:1 | 255.361 | 1 | 2 | 21.26 | 6 | 2 | 0 | 3.72462 | 0.848995 | low | data1 |
COC1:C:N:C(C2:C:C:C:C:N:2):N:C:1N(C)C | 230.271 | 0 | 5 | 51.14 | 3 | 2 | 0 | 1.6132 | 0.801456 | low | data1 |
CNC1=NC2:N:C:C:C:C:2C(C2:N:C:C:O:2)=NC1C1:C:C:C:S:1 | 323.381 | 1 | 4 | 75.67 | 2 | 3 | 0 | 2.9728 | 0.786447 | low | data1 |
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C | 314.469 | 0 | 2 | 34.14 | 1 | 0 | 0 | 4.7235 | 0.701319 | low | data1 |
N#CC1:C:C:C:C:C:1OC1:C:C:C(C(=O)NCC2:C:C:N:C:C:2):C:C:1 | 329.359 | 1 | 4 | 75.01 | 5 | 3 | 0 | 3.67558 | 0.774659 | low | data1 |
CN(C)C1:C:C:N:C2:S:C(C(=O)NCC3:C:C:C:C:C:3):C(N):C:1:2 | 326.425 | 2 | 4 | 71.25 | 4 | 3 | 0 | 2.8745 | 0.773204 | low | data1 |
O=C1NC2:C:C:C:C:C:2B(O)N1C1:C:C:C:C:C:1 | 238.055 | 2 | 2 | 52.57 | 1 | 2 | 1 | 1.4262 | 0.738029 | low | data1 |
N#CN=C(N)C1:S:C(NC2:C:C:C:C:C:2):N:C:1N | 258.31 | 3 | 5 | 113.11 | 3 | 2 | 3 | 1.65528 | 0.439882 | low | data1 |
CC(NC1:N:C:N:C2:C:C:C:C:C:1:2)C1:C:C:C:C:C:1 | 249.317 | 1 | 3 | 37.81 | 3 | 3 | 0 | 3.8029 | 0.766777 | low | data1 |
CC(C)C1:C:C:C2:O:C3:N:C(N):C(C(=O)O):C:C:3:C(=O):C:2:C:1 | 298.298 | 2 | 6 | 106.42 | 2 | 3 | 1 | 2.745 | 0.704422 | low | data1 |
COC1:C:C:C:C:C:1CN1:C(C):N:C2:C:C:C:C:C:2:1 | 252.317 | 0 | 2 | 27.05 | 3 | 3 | 0 | 3.40162 | 0.714007 | low | data1 |
NC(CC1:C:[NH]:C2:C:C:C:C:C:1:2)C(=O)O | 204.229 | 3 | 3 | 79.11 | 3 | 2 | 0 | 1.1223 | 0.700584 | low | data1 |
C1:C:C:C(NC2:C:C(NC3:C:C:C:C:C:3):[NH]:N:2):C:C:1 | 250.305 | 3 | 3 | 52.74 | 4 | 3 | 0 | 3.8969 | 0.657944 | low | data1 |
N#CC1:C(C2:C:C:C:C:C:2):N:C(SCCC2:C:C:C:C:C:2):[NH]:C:1=O | 333.416 | 1 | 4 | 69.54 | 5 | 3 | 2 | 3.64338 | 0.571488 | low | data1 |
O=C(OC1CN2CCC1CC2)C(O)(C1:C:C:C:C:C:1)C1:C:C:C:C:C:1 | 337.419 | 1 | 4 | 49.77 | 4 | 2 | 1 | 2.5599 | 0.871402 | low | data1 |
COC1:C:C:C:C(C2:C:[NH]:C(C3:C:C:C:C:C:3):N:2):C:1 | 250.301 | 1 | 2 | 37.91 | 3 | 3 | 0 | 3.7523 | 0.768316 | low | data1 |
O=C(COC1:C:C:C:C:C:1)C1:C:C:C:C:C:1 | 212.248 | 0 | 2 | 26.3 | 4 | 2 | 1 | 2.9483 | 0.728187 | low | data1 |
O=C1CCOC2:C:C(COC3:C:C:C:C:C:3):C:C:C:21 | 254.285 | 0 | 3 | 35.53 | 3 | 2 | 0 | 3.2308 | 0.843173 | low | data1 |
ClC1:C:C:C:C2:C:N:[NH]:C:1:2 | 152.584 | 1 | 1 | 28.68 | 0 | 2 | 0 | 2.2163 | 0.616275 | low | data1 |
C[C@H](NC(=O)C1:C:C:C:N:C:1OC1:C:C:C:C:C:1)C1:C:C:C:C:C:1 | 318.376 | 1 | 3 | 51.22 | 5 | 3 | 0 | 4.3649 | 0.759968 | low | data1 |
COC1:C:C(NS(=O)(=O)C2:C:C:C(N):C:C:2):N:C(OC):N:1 | 310.335 | 2 | 7 | 116.43 | 5 | 2 | 1 | 0.8768 | 0.787088 | low | data1 |
COC1:C:C:C(C2:C:O:C3:C:C(O):C:C(O):C:3:C:2=O):C:C:1 | 284.267 | 2 | 5 | 79.9 | 2 | 3 | 0 | 2.8798 | 0.75601 | low | data1 |
CNCCCC12CCC(C3:C:C:C:C:C:31)C1:C:C:C:C:C:12 | 277.411 | 1 | 1 | 12.03 | 4 | 2 | 1 | 4.2114 | 0.825438 | low | data1 |
OC1:C:C(C2:C:C:C:C:C:2):N:C2:C:C:N:N:1:2 | 211.224 | 1 | 3 | 50.42 | 1 | 3 | 0 | 2.1019 | 0.670196 | low | data1 |
COC1:C:C:N:C(CCC2:N:C3:C(C):C:C:N:C:3:[NH]:2):C:1 | 268.32 | 1 | 4 | 63.69 | 4 | 3 | 0 | 2.45512 | 0.789101 | low | data1 |
COC1:C:C:C(CC2:C(N):N:[NH]:C:2N):C:C:1 | 218.26 | 3 | 4 | 89.95 | 3 | 2 | 0 | 1.1735 | 0.721007 | low | data1 |
C1:C:C:C(N2CC3COC4:C:C:C:C:C:4C3=N2):C:C:1 | 250.301 | 0 | 2 | 24.83 | 1 | 2 | 0 | 2.9195 | 0.777051 | low | data1 |
CNC(=C[N+](=O)[O-])NCCSCC1:C:C:C(CN(C)C):O:1 | 314.411 | 2 | 7 | 83.58 | 10 | 1 | 3 | 1.459 | 0.384103 | low | data1 |
FC(F)C1:N:C2:C:C:C:C:C:2:[NH]:1 | 168.146 | 1 | 1 | 28.68 | 1 | 2 | 0 | 2.5005 | 0.695784 | low | data1 |
O=C(OC1:C:C:C:C:C:1O)C1:C:C:C:C2:C:C:C:C:C:1:2 | 264.28 | 1 | 3 | 46.53 | 2 | 3 | 2 | 3.7646 | 0.565883 | low | data1 |
COC1:C:C:C:C:C:1CNC1:C:C(C):C:C:N:1 | 228.295 | 1 | 3 | 34.15 | 4 | 2 | 0 | 3.01072 | 0.873056 | low | data1 |
NC1:N:C(NC2:C:C:C:C(Br):C:2):C2:N:C:[NH]:C:2:N:1 | 305.139 | 3 | 5 | 92.51 | 2 | 3 | 0 | 2.4412 | 0.676019 | low | data1 |
O=C(C1:C:C:C(F):C:C:1)C(O)C1:C:C:C(F):C:C:1 | 248.228 | 1 | 2 | 37.3 | 3 | 2 | 1 | 2.8811 | 0.847872 | low | data1 |
CC(C)C[C@H](N)C1:N:N:C(S(=O)(=O)CC2:C:C:C(F):C:C:2):O:1 | 327.381 | 1 | 6 | 99.08 | 6 | 2 | 0 | 2.2285 | 0.873168 | low | data1 |
N=C(N)NC(=O)C1:N:C(Cl):C(NCC2:C:C:C:C:N:2):N:C:1N | 320.744 | 5 | 7 | 155.69 | 4 | 2 | 2 | 0.34257 | 0.401438 | low | data1 |
N#CC1:N:C(NC2CC3CCC2C3):C(N):C(N2CCOCC2):N:1 | 314.393 | 2 | 7 | 100.09 | 3 | 1 | 0 | 1.36758 | 0.868632 | low | data1 |
CN1CCN(C2=NC3:C:C(Cl):C:C:C:3NC3:C:C:C:C:C:32)CC1 | 326.831 | 1 | 3 | 30.87 | 0 | 2 | 0 | 3.7227 | 0.800122 | low | data1 |
CNCC[C@H](OC1:C:C:C(C(F)(F)F):C:C:1)C1:C:C:C:C:C:1 | 309.331 | 1 | 2 | 21.26 | 6 | 2 | 0 | 4.435 | 0.851796 | low | data1 |
O=C1:C:C:O:C2:C:C(OCC3:C:C:C:C:C:3):C:C:C:1:2 | 252.269 | 0 | 3 | 39.44 | 3 | 3 | 0 | 3.372 | 0.717036 | low | data1 |
[O-][S+](C1:C:C:C:C:C:1)C1:C:C:C2:N:N:N:N:2:N:1 | 245.267 | 0 | 5 | 79.03 | 2 | 3 | 1 | 0.686 | 0.62038 | low | data1 |
CC(C)NCC(O)COC1:C:C:C(COCCOC(C)C):C:C:1 | 325.449 | 2 | 5 | 59.95 | 12 | 1 | 1 | 2.3659 | 0.577848 | low | data1 |
COC1:C:C:C(C2:C:C(=O):C3:C:C:C:C:C:3:[NH]:2):C:C:1 | 251.285 | 1 | 2 | 42.09 | 2 | 3 | 0 | 3.2037 | 0.759548 | low | data1 |
CN1:S:C(NC(=O)C2:C:C:C:C(Cl):C:2):N:C:1=O | 269.713 | 1 | 3 | 63.99 | 2 | 2 | 0 | 1.7475 | 0.9033 | low | data1 |
CC(=O)NC1:C:C:C(C(=O)NC2:C:C:C:C:C:2N):C:C:1 | 269.304 | 3 | 3 | 84.22 | 3 | 2 | 1 | 2.4795 | 0.748289 | low | data1 |
O=C1:C:C(N2CCOCC2):O:C2:C:C(O):C:C:C:1:2 | 247.25 | 1 | 5 | 62.91 | 1 | 2 | 0 | 1.3352 | 0.823393 | low | data1 |
OC1:N:C(C2:C:C:C(C(F)(F)F):C:C:2):N:C2:C:1CSCC2 | 312.316 | 1 | 4 | 46.01 | 1 | 2 | 0 | 3.6573 | 0.872748 | low | data1 |
O=C1:C2:C:C:C(O):C:C:2:N:C:N:1C1:C:C:C(O):C:C:1 | 254.245 | 2 | 4 | 75.35 | 1 | 3 | 0 | 1.7969 | 0.693923 | low | data1 |
ClC1:C:C:C:C:C:1C1:C:N:N:[NH]:1 | 179.61 | 1 | 2 | 41.57 | 1 | 2 | 0 | 2.1251 | 0.728836 | low | data1 |
NC(=O)C1:C:C:C(OC2:C:C:C:C3:C:C:C:N:C:2:3):C([N+](=O)[O-]):C:1 | 309.281 | 1 | 5 | 108.35 | 4 | 3 | 2 | 3.0342 | 0.588246 | low | data1 |
NC(=O)NC1:C:C(C2:C:C:C:C(O):C:2):S:C:1C(N)=O | 277.305 | 4 | 3 | 118.44 | 3 | 2 | 0 | 1.7102 | 0.683334 | low | data1 |
NC1:C:C:C(S(=O)(=O)NC2:N:C:C:S:2):C:C:1 | 255.324 | 2 | 4 | 85.08 | 3 | 2 | 1 | 1.5261 | 0.814335 | low | data1 |
CC1CCC2:C:C(F):C:C3:C(=O):C(C(=O)O):C:N1:C:2:3 | 261.252 | 1 | 3 | 59.3 | 1 | 2 | 0 | 2.346 | 0.856751 | low | data1 |
CC1:C:C:C(NC(=N)N):C:C:1C | 163.224 | 3 | 2 | 61.9 | 1 | 1 | 2 | 1.60881 | 0.434788 | low | data1 |
O=C(OC1:C:C:C:C:C:1)N1CCOCC1 | 207.229 | 0 | 3 | 38.77 | 1 | 1 | 0 | 1.5176 | 0.7004 | low | data1 |
FC(F)(F)C1:N:N:C2:C:C:C(N3CCCCC3):N:N:1:2 | 271.246 | 0 | 4 | 46.32 | 1 | 2 | 0 | 2.1334 | 0.796829 | low | data1 |
CSC1:N:C:C:C:C:1C(=O)NC1:N:C:C:S:1 | 251.336 | 1 | 4 | 54.88 | 3 | 2 | 1 | 2.5123 | 0.851576 | low | data1 |
CC1:N:C2:C:C:C(Cl):C:N:2:C:1C1:C:C:N:C(N):N:1 | 259.7 | 1 | 4 | 69.1 | 1 | 3 | 0 | 2.33532 | 0.728222 | low | data1 |
CC1CC(OC(=O)C(O)C2:C:C:C:C:C:2)CC(C)(C)C1 | 276.376 | 1 | 3 | 46.53 | 3 | 1 | 1 | 3.478 | 0.859739 | low | data1 |
O=C(NC1:C:C:C(F):C:C:1)C1:C:C:C:N:C:1OC1:C:C:C:C:C:1 | 308.312 | 1 | 3 | 51.22 | 4 | 3 | 0 | 4.2653 | 0.782982 | low | data1 |
CC1:C:C:C(C(=O)C(C)CN2CCCCC2):C:C:1 | 245.366 | 0 | 2 | 20.31 | 4 | 1 | 1 | 3.29972 | 0.758578 | low | data1 |
NC1:N:C(NC2:C:C:C(F):C(Cl):C:2):C2:N:C:[NH]:C:2:N:1 | 278.678 | 3 | 5 | 92.51 | 2 | 3 | 0 | 2.4712 | 0.66952 | low | data1 |
CSC1:C:C:C(N2C(N)=NC(N)=NC2(C)C):C:C:1 | 263.37 | 2 | 4 | 80 | 2 | 1 | 1 | 1.594 | 0.794124 | low | data1 |
CC1:C:C:C(C2:C:C:C:C([S@]3(=O)=NC(=O)[C@H](C)N3):C:2):C:C:1 | 300.383 | 1 | 2 | 58.53 | 2 | 2 | 0 | 2.92222 | 0.926745 | low | data1 |
NC1:N:C(N):N:C(C2:C:C:C:C(C(F)(F)F):C:2):N:1 | 255.203 | 2 | 5 | 90.71 | 1 | 2 | 0 | 1.7218 | 0.809161 | low | data1 |
CN1CCCN(C(C2:C:C:C:C:C:2)C2:C:C:C(Cl):C:C:2)CC1 | 314.86 | 0 | 2 | 6.48 | 3 | 2 | 0 | 4.0669 | 0.842464 | low | data1 |
N=C(NCC1:C:C:C(Cl):C:C:1)SCCCC1:C:[NH]:C:N:1 | 308.838 | 3 | 3 | 64.56 | 6 | 2 | 3 | 3.45347 | 0.434887 | low | data1 |
CC1:C:C:C(C2:C:C:C:C(C3:N:N:[NH]:N:3):C:2):C:C:1 | 236.278 | 1 | 3 | 54.46 | 2 | 3 | 0 | 2.84212 | 0.743957 | low | data1 |
O=C(NCCSCC1:C:C:C:C:C:1)C1:C:C:C:C:C:1 | 271.385 | 1 | 2 | 29.1 | 6 | 2 | 1 | 3.3498 | 0.816346 | low | data1 |
CC1:C:C(NC2:N:C(N[C@@H](C)C3:C:C:C(F):C:N:3):C:N:C:2C):N:[NH]:1 | 327.367 | 3 | 6 | 91.41 | 5 | 3 | 0 | 3.26734 | 0.666038 | low | data1 |
OCC[C@]1(C2:C:C:C(Cl):C(Cl):C:2)CCCNC1 | 274.191 | 2 | 2 | 32.26 | 3 | 1 | 0 | 2.997 | 0.887688 | low | data1 |
O=C(CCC1:C:C:C:C:C:1)C1:C:C:C:C:C:1 | 210.276 | 0 | 1 | 17.07 | 4 | 2 | 1 | 3.5021 | 0.705725 | low | data1 |
C1CCC(C(CC2CCCCN2)C2CCCCC2)CC1 | 277.496 | 1 | 1 | 12.03 | 4 | 0 | 0 | 5.2954 | 0.735407 | low | data1 |
O=C(NC1:N:C2:C(=O):[NH]:C:N:C:2:S:1)C1:C:C:C:C:C:1 | 272.289 | 2 | 4 | 87.74 | 2 | 3 | 0 | 1.6319 | 0.741856 | low | data1 |
CC1:C:C(C):C2:C(:N:1):S:C1:C(N3CCN(C)CC3):N:C:N:C:1:2 | 313.43 | 0 | 5 | 45.15 | 1 | 3 | 0 | 2.60814 | 0.690852 | low | data1 |
O=C(COC1:C:C:C:C:C:1)N1CCOCC1 | 221.256 | 0 | 3 | 38.77 | 3 | 1 | 0 | 0.9242 | 0.761649 | low | data1 |
CC1:N:N:S:C:1C(=O)NC1:C:C:C:C:C:1 | 219.269 | 1 | 3 | 54.88 | 2 | 2 | 0 | 2.09882 | 0.841077 | low | data1 |
COC1:C:C(O):C:C2:O:C:C(C3:C:C:C(O):C:C:3):C(=O):C:1:2 | 284.267 | 2 | 5 | 79.9 | 2 | 3 | 0 | 2.8798 | 0.75601 | low | data1 |
O=C(C1CCCCC1)N1CC(=O)N2CCC3:C:C:C:C:C:3C2C1 | 312.413 | 0 | 2 | 40.62 | 1 | 1 | 0 | 2.5349 | 0.799367 | low | data1 |
O=C1:[NH]:C:N:C2:[NH]:N:C:C:1:2 | 136.114 | 2 | 3 | 74.43 | 0 | 2 | 0 | -0.3538 | 0.519237 | low | data1 |
NC(=O)C1:S:C(C2:C:C:C:C:C:2):C:C:1N | 218.281 | 2 | 2 | 69.11 | 2 | 2 | 0 | 2.0962 | 0.809967 | low | data1 |
O=C1CCOC2:N:C(CCC3:C:C:C:C:C:3):C:C:C:21 | 253.301 | 0 | 3 | 39.19 | 3 | 2 | 0 | 2.832 | 0.843971 | low | data1 |
O=C1:[NH]:C2:C:C(Cl):C:C:C:2:O:1 | 169.567 | 1 | 2 | 46 | 0 | 2 | 0 | 1.7745 | 0.653514 | low | data1 |
CC(C)C(=O)NCCNCC(O)COC1:C:C:C(O):C:C:1 | 296.367 | 4 | 5 | 90.82 | 9 | 1 | 1 | 0.4937 | 0.498051 | low | data1 |
COC1:C:C:N:C(CCC2:N:C3:C:C:C:N:C:3:[NH]:2):C:1 | 254.293 | 1 | 4 | 63.69 | 4 | 3 | 0 | 2.1467 | 0.774447 | low | data1 |
CC(C)[C@@H](CO)NS(=O)(=O)C1:C:C:C(Cl):S:1 | 283.802 | 2 | 3 | 66.4 | 5 | 1 | 0 | 1.6967 | 0.864257 | low | data1 |
C=CC1CN2CCC1CC2[C@@H](O)C1:C:C:N:C2:C:C:C(OC):C:C:1:2 | 324.424 | 1 | 4 | 45.59 | 4 | 2 | 1 | 3.1732 | 0.877602 | low | data1 |
N#CC[C@H](C1CCCC1)N1:C:C(C2:N:C:N:C3:[NH]:C:C:C:2:3):C:N:1 | 306.373 | 1 | 4 | 83.18 | 4 | 3 | 0 | 3.46638 | 0.799679 | low | data1 |
O=S(=O)(NC1:N:C:C:S:1)C1:C:C(Cl):C:C:C:1Cl | 309.199 | 1 | 3 | 59.06 | 3 | 2 | 0 | 3.2507 | 0.946531 | low | data1 |
OC1:C:C:C2:N:C(C3:C:C:C:C:C:3):S:C:2:C:1 | 227.288 | 1 | 2 | 33.12 | 1 | 3 | 0 | 3.6689 | 0.687705 | low | data1 |
NS(=O)(=O)C1:N:C2:C:C:C:C:C:2:S:1 | 214.271 | 1 | 3 | 73.05 | 1 | 2 | 0 | 0.9437 | 0.767498 | low | data1 |
NC(=O)C1:C:C:C:C:C:1OCC1:C:C:C:C:C:1 | 227.263 | 1 | 2 | 52.32 | 4 | 2 | 0 | 2.3645 | 0.871284 | low | data1 |
CC1CC(=O)NC2:C:C:C:C:C:2N1 | 176.219 | 2 | 2 | 41.13 | 0 | 1 | 0 | 1.8292 | 0.6328 | low | data1 |
NC(=O)N1C2:C:C:C:C:C:2CC(=O)C2:C:C:C:C:C:21 | 252.273 | 1 | 2 | 63.4 | 0 | 2 | 0 | 2.6422 | 0.782958 | low | data1 |
End of preview.
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