Internal ID stringlengths 4 7 | SMILES stringlengths 18 140 | log RLM CLint float64 1.03 3.97 |
|---|---|---|
Mol201 | COc1cccc(OCCCn2cncc2-c2cc3c(cc2C)n(C)c(=O)n3C)c1 | 2.546181 |
Mol202 | Cc1ccc(C(=O)N2CCN(C(=O)NCC(=O)N3CCCC3)CC2)cc1F | 1.347584 |
Mol203 | COC(=O)c1c(C)[nH]c(C(=O)N(C)Cc2ccc(OC)c(F)c2)c1C | 2.771466 |
Mol204 | Cc1cc(OCC(=O)N(C)C2CCCCCCC2)no1 | 3.345284 |
Mol205 | CC(C)CNc1nnc(SCc2ccncc2)s1 | 2.800071 |
Mol206 | COc1c(C)cccc1CN1CCC(O)(c2ccc(F)cc2)CC1 | 3.106687 |
Mol207 | Cc1nn(-c2ccc(C(=O)O)cc2C#Cc2ccccc2)c(C)c1C | 2.774356 |
Mol208 | Cc1cc(C)nc(Nc2ccc(C3CCCN(CC(=O)N4CCCC4)C3)nc2)n1 | 2.072026 |
Mol209 | CCc1nc2ccccc2n1CC(=O)N1CCNC(=O)C1 | 1.02792 |
Mol210 | O=C1Nc2ccccc2O[C@H]2C[C@@H]1N(CC1CC1)C2 | 2.575854 |
Mol211 | CCN(C/C=C/c1ccc(F)cc1)Cc1nc(COC)no1 | 2.935639 |
Mol212 | CC(=O)Nc1ccc2nc(C)cc(O)c2c1 | 1.02792 |
Mol213 | O=C(NC[C@@H]1CCN(c2ccccc2)C1)N1CCc2ccccc2C1 | 3.335113 |
Mol214 | CC1CCN(CCNC(=O)c2ccncc2)CC1 | 2.690079 |
Mol215 | CCN1CCC(N(C)c2ncnc3c2cnn3C)CC1 | 1.567955 |
Mol216 | CN(CC#N)C(=O)c1cccc(CN2CCCC2)c1 | 2.508392 |
Mol217 | Cc1cc2nc(CCC(=O)N3CCC(c4ccc(C(=O)N(C)C)c(N)n4)CC3)[nH]c2cc1C | 2.505621 |
Mol218 | O=C(c1cc2ccccc2[nH]1)N1C[C@@H](O)[C@H](N2CCOCC2)C1 | 1.246695 |
Mol219 | CNC(=O)C1CCN(Cc2ncc(-c3ccc(F)cc3)o2)CC1 | 1.050959 |
Mol220 | COc1ccc(C)cc1NC(=O)CN1CCc2ccccc2C1 | 3.365993 |
Mol221 | O=C(CCOc1ccccc1)N1CCCC1 | 1.932301 |
Mol222 | c1ccc(-c2n[nH]c(C3CCN(c4ccccn4)CC3)n2)cc1 | 2.643253 |
Mol223 | COc1ccc(-n2cc3c(c2-c2ccccc2Br)c(=O)n(C)c(=O)n3C)cc1 | 2.717139 |
Mol224 | CC(=O)N1CCC[C@H]1C(=O)Nc1cccc(OC(F)F)c1 | 1.497593 |
Mol225 | COc1ccc(CN2CCC(c3nc(C(C)C)no3)CC2)c(F)c1 | 3.233033 |
Mol226 | Cc1nnc(NCC(=O)N2CCc3sccc3C2)c(C#N)c1C | 2.425751 |
Mol227 | CCNC(=O)C1CN(c2cccc(C#N)n2)C1 | 1.02792 |
Mol228 | O[C@@H]1C[C@@H](c2nc(-c3ccccc3)no2)N(Cc2ccccc2)C1 | 2.958203 |
Mol229 | CCCn1cc(C(=O)N2CCC(c3n[nH]cc3C(=O)N(C)Cc3ccccc3)CC2)cn1 | 2.749314 |
Mol230 | c1ccc(CO[C@@H]2CCC[C@H]2n2cc(-c3nccs3)nn2)cc1 | 3.479501 |
Mol231 | Cc1cc(C(=O)N(C)Cc2ccc(Br)cc2)no1 | 2.97362 |
Mol232 | NCc1cccc(C(=O)N2CCCC2)c1 | 1.02792 |
Mol233 | Cc1ncsc1CN1CCCN(c2nc3ccccc3[nH]2)CC1 | 2.714159 |
Mol234 | Cc1ccccc1CNC(=O)c1ccc(-n2ccnc2)nc1 | 1.548119 |
Mol235 | O=C(NCc1cnn(-c2ccccc2)c1)C1CCC1 | 2.066967 |
Mol236 | CNC(=O)c1ccc(N2CCCC2)nc1 | 1.764296 |
Mol237 | Cc1cc(C)nc(N(C)CC(=O)NC2CC2)n1 | 1.364007 |
Mol238 | Cc1cc(C(=O)Nc2cccc3ncccc23)on1 | 1.044305 |
Mol239 | CN(c1ncnc2c1cnn2CCO)C1CCCCC1 | 1.889178 |
Mol240 | NS(=O)(=O)OC[C@@H]1C[C@@H](n2ccc3c(N[C@H]4CCc5ccccc54)ncnc32)C[C@@H]1O | 2.832522 |
Mol241 | CN1CCN(c2ccc(NC(=O)c3ccccc3Cl)nc2)CC1 | 2.543335 |
Mol242 | Cc1cc(OCc2ncc(C(C)(C)C)o2)nn1C | 2.81638 |
Mol243 | Clc1cccc(CNc2nc(C3CC3)no2)c1 | 2.218144 |
Mol244 | Cc1ccc(-c2nc(NCc3ccco3)ncc2-c2cc(C)no2)cn1 | 2.691941 |
Mol245 | O=C(c1ccccc1F)N1CCC[C@@H]1Cn1nnn(-c2cccs2)c1=O | 3.094086 |
Mol246 | COc1nc(C)nc(N(C)Cc2nccs2)c1C | 2.706251 |
Mol247 | O=C(c1ccc2c(c1)OCO2)N1CCC(c2n[nH]c(C3CC3)n2)CC1 | 1.64953 |
Mol248 | CN(Cc1cccc(C#N)c1)Cc1ccccc1C#N | 3.625142 |
Mol249 | CN1CCN(Cc2noc(Cc3ccccc3)n2)c2ccccc21 | 3.300818 |
Mol250 | COc1ccc(C2(NCc3ccc(N4CCCC4=O)cc3)CC2)cc1 | 2.425389 |
Mol251 | O=C(c1cccnc1)N1CCCC(c2cccc(-c3cccc(Cl)c3)n2)C1 | 3.102706 |
Mol252 | CNC(=O)c1ccc(N(C)C2CCC2)nn1 | 1.605596 |
Mol253 | CC#CCNc1ccc(-n2cnnn2)c(C)c1 | 2.116618 |
Mol254 | Nc1nc2ccccc2nc1N1CCCC1 | 2.527158 |
Mol255 | CCn1c(=O)n(CC)c2cc(N)ccc21 | 1.300921 |
Mol256 | Cc1cc(N2CCCCC2)nc(CNC(=O)c2ccccc2Cl)n1 | 3.001874 |
Mol257 | COc1ccccc1C(=O)NCc1nc(C)cc(N2CCCCC2)n1 | 3.021417 |
Mol258 | CCc1nnc(NC(=O)Cc2cccc(F)c2)s1 | 1.88265 |
Mol259 | O=C(CN1CCCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1ccccc1F | 3.040662 |
Mol260 | Cc1cccc(NC(=O)CN2CCCN(c3ccc(C(F)(F)F)cn3)CC2)c1 | 2.859453 |
Mol261 | O=C(CN1CCCN(c2nccs2)CC1)Nc1cccc(Cl)c1 | 3.290219 |
Mol262 | COc1ccccc1NC(=O)CN1CCCN(c2nc(C)cs2)CC1 | 3.290326 |
Mol263 | CC(C)(C)c1cc(NC(=O)c2cccc3cn[nH]c23)[nH]n1 | 2.245922 |
Mol264 | Cc1ccccc1OCCCNc1cc(Cn2c(C)nc3ccccc32)nc(N)n1 | 3.327468 |
Mol265 | COc1ccc(-c2cccc(C3CCCN(CC(=O)Nc4ccccn4)C3)n2)cc1 | 3.345797 |
Mol266 | O=C1CCCN1CCc1nc(-c2ccc3[nH]c(=O)oc3c2)cs1 | 1.818912 |
Mol267 | Cc1noc(C)c1C(=O)N1CCCN(c2ccc(F)cc2)CC1 | 2.753003 |
Mol268 | COCC1CCN(c2noc(-c3cccs3)n2)CC1 | 2.511771 |
Mol269 | NC(=O)COc1ccccc1-c1ccccc1 | 1.878757 |
Mol270 | Cc1nc(C)c(C)c(NCc2cc(-c3ccc(F)cc3)no2)n1 | 2.384556 |
Mol271 | Cc1cccn(Cc2cccc(F)c2)c1=O | 1.857248 |
Mol272 | C[C@@H](C(=O)N1CCCC1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 | 1.809267 |
Mol273 | Cn1cc(-c2ccc(-c3cncc(Cl)c3N3CCC4(CCNC4=O)CC3)cc2)cn1 | 2.487878 |
Mol274 | Cc1ccc(-c2cn(CC3CCN(Cc4c[nH]c(C)n4)CC3)nn2)cc1 | 1.510451 |
Mol275 | Clc1ccc2c(Oc3cccnc3)ncnc2c1 | 1.671839 |
Mol276 | CC(C)(C)c1csc(NC(=O)C2CC2)n1 | 1.949546 |
Mol277 | Cc1ccc(C(=O)Nc2ncccc2C)s1 | 1.5388 |
Mol278 | CC(C)(C)C(=O)N1CCN(C(=O)CCN2CCOC2=O)CC1 | 1.02792 |
Mol279 | COc1ccc(Cc2cccc(C3CCN(C(=O)C4CCCC4)CC3)n2)cc1 | 2.945827 |
Mol280 | O=C([C@H]1CCCN(Cc2ccc(Cl)cc2)C1)N1CCc2ccccc2C1 | 3.5846 |
Mol281 | O=C(Cn1c(=O)c2cccn2c2ccccc21)NCCCN1CCCC1 | 2.802245 |
Mol282 | O=C(CCCc1nnc(-c2ccccc2)o1)Nc1cccc2ccccc12 | 3.061236 |
Mol283 | CN(CC(=O)NC1(C#N)CCCCC1)c1cccc(C#N)c1 | 2.845618 |
Mol284 | Cc1nc(C2(NCc3cccc(C#N)c3)CCCC2)no1 | 2.702889 |
Mol285 | CN(CCC1CCCCC1)C(=O)c1ccon1 | 2.98772 |
Mol286 | CN(C)Cc1cccc(N/C(=C2\C(=O)Nc3cc(C(=O)N(C)C)ccc32)c2ccccc2)c1 | 2.180696 |
Mol287 | CC(C)c1cnn2c(NCc3ccccc3)cc(NCCCCCCN)nc12 | 2.321514 |
Mol288 | COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COc1cc(=O)n3cccc(OCCN4CCCCC4)c3n1)C2=O | 2.397159 |
Mol289 | O=C(O)c1ccc(N2CCCC2)c(F)c1 | 1.159868 |
Mol290 | Cc1cc(C)cc(Oc2cc(C#N)ccn2)c1 | 2.33028 |
Mol291 | Cc1cc(NC(=O)C2CCOCC2)sn1 | 1.02792 |
Mol292 | O=C(CC1CCNCC1)NCCc1ccccc1F | 1.341157 |
Mol293 | N#Cc1ccc(-c2csc(CCN3CCCC3=O)n2)cc1 | 1.82857 |
Mol294 | N#Cc1cccc(CN2CCC=C(CNC(=O)c3cccs3)C2)c1 | 2.645034 |
Mol295 | CON(C)C(=O)c1cc(C)ccc1NS(C)(=O)=O | 1.02792 |
Mol296 | C#CCN1CCC(c2nc(Cc3noc(C)n3)no2)CC1 | 1.107108 |
Mol297 | Cc1ccc(Cn2nccc2NC(=O)c2ccncc2)o1 | 2.33028 |
Mol298 | NC(=O)Cn1cc(-c2ccc(F)cc2)cn1 | 1.02792 |
Mol299 | CCN(C(=O)CN1CCNC(=O)C1)c1ccc(F)cc1 | 1.02792 |
Mol300 | Cc1ccc(NC(=O)CN2CCCN(c3ccc(C(F)(F)F)cn3)CC2)c(F)c1 | 2.808265 |
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