Molecule name stringlengths 9 9 | SMILES stringlengths 22 88 | MLM CLint float64 0 10.4k |
|---|---|---|
E-0011212 | Cc1c2ccnc(C(=O)N[C@H](C)CN(C)C)c2cc2c3cc(OCC(N)=O)ccc3n(C)c12 | 1,577.6 |
E-0011213 | Cc1c2ccnc(C(=O)N[C@H](C)CN(C)C)c2cc2c3cc(OC[C@H](C)N)ccc3n(C)c12 | 361.5 |
E-0011214 | CC(=O)N[C@@H](C)COc1ccc2c(c1)c1cc3cnccc3c(C)c1n2C | 653.2 |
E-0011215 | Cc1c2ccncc2cc2c3cc(OC[C@H](C)NC(N)=O)ccc3n(C)c12 | 491.5 |
E-0011216 | NC(=O)Cn1ccc2ccc(-c3ccccc3)cc21 | 1,073.4 |
E-0011217 | Cc1nc(NC(=O)NCCN(C)C)cc2c3cc(OCC4=NCCN4)ccc3n(C)c12 | 387.8 |
E-0011219 | Cc1c2ccncc2cc2c3cc(OCCC(C)(C)N)ccc3n(C)c12 | 130.6 |
E-0011225 | Cc1nc(NC(=O)NCCN(C)C)cc2c3cc(OCC(N)=O)ccc3n(C)c12 | 166.2 |
E-0011226 | CCN[C@@H](C)COc1ccc2c(c1)c1cc3cnccc3c(C)c1n2C | 279.6 |
E-0011227 | CN[C@@H](C)COc1ccc2c(c1)c1cc3cnccc3c(C)c1n2C | 265.2 |
E-0011232 | CCCN[C@@H](C)COc1ccc2c(c1)c1cc3cnccc3c(C)c1n2C | 240.6 |
E-0011233 | COCCN[C@@H](C)COc1ccc2c(c1)c1cc3cnccc3c(C)c1n2C | 239 |
E-0011234 | Cc1c2ccncc2cc2c3cc(OC[C@H](C)NCC(F)F)ccc3n(C)c12 | 1,418.1 |
E-0011235 | Cc1nc(C(N)=O)cc2c3cc(OC[C@H](C)N)ccc3n(C)c12 | 383.3 |
E-0011236 | Cc1c2ccncc2cc2c3cc(C(=O)NC[C@H](C)N)ccc3n(C)c12 | 156.6 |
E-0011240 | Cc1c2ccncc2cc2c3cc(C(=O)N[C@@H](C)CN)ccc3n(C)c12 | 245.5 |
E-0011241 | Cn1c2ccc(OCC3=NCCN3)cc2c2cc(C(N)=O)ccc21 | 914.5 |
E-0011242 | Cc1c2ccncc2cc2c3cc(C(=O)N[C@H](C)CN)ccc3n(C)c12 | 444.9 |
E-0011243 | Cc1c2ccncc2cc2c3cc(OC[C@H](C)NC(C)C)ccc3n(C)c12 | 175.4 |
E-0011246 | Cn1c2ccc(OCC(N)=O)cc2c2cc(-c3ccccc3)ccc21 | 435.7 |
E-0011247 | C[C@H](N)COc1ccc2c(c1)c1cc(C(N)=O)ccc1n2C | 1,377.7 |
E-0011248 | Cn1c2ccc(OCC(N)=O)cc2c2cc(-c3ccncc3)ccc21 | 265 |
E-0011249 | Cc1c2ccncc2cc2c3cc(C(=O)NC[C@@H](C)N)ccc3n(C)c12 | 264.8 |
E-0011250 | Cc1c2ccncc2cc2c3cc(C(=O)NC[C@@H](C)O)ccc3n(C)c12 | 729.6 |
E-0011251 | Cc1c2ccncc2cc2c3cc(C(=O)N[C@H](C)CN(C)C)ccc3n(C)c12 | 1,401 |
E-0011252 | Cc1c2ccncc2cc2c3cc(C(=O)NC[C@H](C)O)ccc3n(C)c12 | 721.4 |
E-0011253 | C[C@H](N)COc1ccc2c(c1)c1nc3cnccc3nc1n2C | 346.6 |
E-0011255 | COC[C@H](C)NC(=O)c1ccc2c(c1)c1cc3cnccc3c(C)c1n2C | 1,409.6 |
E-0011256 | Cn1c2ccc(OCC(N)=O)cc2c2nc3cnccc3nc21 | 1,132.5 |
E-0011259 | NCCCNc1nc(NC(=O)OCCCN)cc2c(-c3ccnc(N4CCNCC4)c3)cccc12 | 61.1 |
E-0011261 | Cc1nc(CCC(=O)Nc2ccccn2)cc2c3cc(OC[C@H](C)N)ccc3n(C)c12 | 1,061.3 |
E-0011262 | Cc1c2ccncc2cc2c3cc(C(=O)N[C@H](C)CO)ccc3n(C)c12 | 1,377.9 |
E-0011263 | Cc1c2ccnc(C(=O)NCC(N)=O)c2cc2c3ccccc3n(C)c12 | 835.3 |
E-0011264 | Cc1c2ccncc2cc2c3cc(C(=O)N[C@@H](C)CO)ccc3n(C)c12 | 1,249.3 |
E-0011265 | Cc1c2ccnc(C(=O)N[C@H](C)CN(C)C)c2cc2c3ccccc3n(C)c12 | 2,626.3 |
E-0011266 | Cc1nc(CCCNc2ccccn2)cc2c3cc(OC[C@H](C)N)ccc3n(C)c12 | 1,740.2 |
E-0011267 | C[C@H](N)COc1ccc2c(c1)c1ccc(-c3cccnc3)cc1n2C | 97.8 |
E-0011268 | Cc1c2ccccc2cc2c3cc(OC[C@H](C)N)ccc3n(C)c12 | 70.4 |
E-0011270 | C[C@H](N)COc1ccc2c(c1)c1cc(-c3ccncc3)ccc1n2C | 190.1 |
E-0011271 | Cc1c2ccccc2cc2c3cc(OCC4=NCCN4)ccc3n(C)c12 | 658.4 |
E-0011272 | Cn1c2ccc(OCC(N)=O)cc2c2ccc(-c3cccnc3)cc21 | 146.7 |
E-0011273 | Cc1c2ccnc(C(=O)NCCN)c2cc2c3ccccc3n(C)c12 | 441.4 |
E-0011276 | C[C@H](N)COc1ccc2c(c1)c1ccc(-c3ccncc3)cc1n2C | 104 |
E-0011277 | Cc1c2ccncc2cc2c3cc(C(=O)NC[C@@H](C)N(C)C)ccc3n(C)c12 | 263.2 |
E-0011279 | Cc1c2ccncc2cc2c3cc(C(=O)N[C@@H](C)CN(C)C)ccc3n(C)c12 | 456.7 |
E-0011280 | Cn1c2ccc(OCC(N)=O)cc2c2nc3ccccc3nc21 | 288.6 |
E-0011282 | Cn1c2ccc(OCCN3CCCCC3)cc2c2nc3ccccc3nc21 | 1,648.1 |
E-0011283 | CCN(CC)CCOc1ccc2c(c1)c1nc3cnccc3nc1n2C | 535.2 |
E-0011285 | Cc1c2ccncc2cc2c3cc(C(=O)NCC(N)=O)ccc3n(C)c12 | 793.4 |
E-0011286 | Cc1c2ccncc2cc2c3cc(C(=O)N[C@@H](C)C(N)=O)ccc3n(C)c12 | 774.6 |
E-0011287 | Cc1c2ccccc2cc2c3cc(OCC(N)=O)ccc3n(C)c12 | 99.3 |
E-0011288 | Cc1c2ccncc2cc2c3cc(C(=O)N[C@H](C)C(N)=O)ccc3n(C)c12 | 613.7 |
E-0011289 | COC(C)(C)CNC(=O)c1ccc2c(c1)c1cc3cnccc3c(C)c1n2C | 1,604 |
E-0011290 | CCN(CC)CCCOc1ccc2c(c1)c1nc3cnccc3nc1n2C | 569.9 |
E-0011291 | Cn1c2ccc(OCC(N)=O)cc2c2nc3cnccc3cc21 | 1,661.1 |
E-0011292 | Cn1c2ccc(OCCN3CCCCC3)cc2c2nc3cnccc3cc21 | 661.2 |
E-0011293 | Cn1c2ccc(C(=O)NCCO)cc2c2nc3ccccc3nc21 | 394.3 |
E-0011294 | COC1CCN(CCOc2ccc3c(c2)c2nc4cnccc4nc2n3C)CC1 | 550.1 |
E-0011295 | Cn1c2ccc(OCCN3CCC(F)CC3)cc2c2nc3cnccc3nc21 | 1,091.5 |
E-0011296 | CN[C@@H](C)COc1ccc2c(c1)c1nc3cnccc3nc1n2C | 520.5 |
E-0011297 | Cc1c2ccncc2cc2c3cc(C(=O)NC[C@H](C)N(C)C)ccc3n(C)c12 | 300.4 |
E-0011298 | Cc1c2ccncc2cc2c3cc(C(=O)NCCOC(C)(C)C)ccc3n(C)c12 | 7,870.9 |
E-0011299 | COCC(C)(C)NC(=O)c1ccc2c(c1)c1cc3cnccc3c(C)c1n2C | 8,093.2 |
E-0011300 | Cn1c2ccc(OCCN3CCCC3)cc2c2nc3cnccc3nc21 | 594.2 |
E-0011301 | Cn1c2ccc(OCCN3CCOCC3)cc2c2nc3cnccc3cc21 | 1,345.8 |
E-0011302 | Cn1c2ccc(OCCCN3CCCCC3)cc2c2nc3cnccc3nc21 | 597.5 |
E-0011303 | Cn1c2ccc(OCCCCN3CCCCC3)cc2c2nc3cnccc3nc21 | 802.8 |
E-0011304 | C[C@H](N)COc1ccc2c(c1)c1cc(-c3ccccc3)ccc1n2C | 46.7 |
E-0011305 | COc1cccc(-c2cn(C)c3ccc(OCCCN4CCCC4)cc23)c1 | 4,514.3 |
E-0011306 | COc1cncc(-c2cn(C)c3ccc(OCCCN4CCCC4)cc23)c1 | 2,654.8 |
E-0011308 | CC(C)N[C@@H](C)COc1ccc2c(c1)c1nc3cnccc3nc1n2C | 821.9 |
E-0011309 | CN1CCN=C1COc1ccc2c(c1)c1nc3cnccc3nc1n2C | 459.5 |
E-0011310 | CCCN[C@@H](C)COc1ccc2c(c1)c1nc3cnccc3nc1n2C | 704.4 |
E-0011311 | Cn1c2ccc(OCCCN3CCCC3)cc2c2nc3cnccc3nc21 | 661.1 |
E-0011312 | Cn1c2ccc(OCCCCN3CCCC3)cc2c2nc3cnccc3nc21 | 747.4 |
E-0011313 | C[C@@H](COc1ccc2c(c1)c1nc3cnccc3nc1n2C)N1CCCCC1 | 964.7 |
E-0011314 | C[C@H](N)COc1ccc2c(c1)c1nc3cnccc3cc1n2C | 300.3 |
E-0011315 | Cn1c2ccc(OC[C@@H]3CCCN3)cc2c2nc3cnccc3nc21 | 428.3 |
E-0011316 | Cn1cc(-c2cccnc2)c2cc(OCCCN3CCCC3)ccc21 | 4,087.9 |
E-0011317 | Cc1cc(C#N)cc2c3cc(OCCCN4CCCC4)ccc3n(C)c12 | 636.5 |
E-0011335 | Cc1ccc(CNc2cc(-c3ccccc3)[nH]c(=O)n2)cc1 | 715.3 |
E-0011365 | COc1cccc(Nc2nc(-c3ccccc3)cs2)c1 | 2,121.2 |
E-0011366 | COc1ccc(-c2csc(Nc3ccccn3)n2)cc1 | 2,157.8 |
E-0011626 | Cc1c2ccncc2cc2c3cc(Oc4ccnc(N)c4)ccc3n(C)c12 | 833.2 |
E-0011627 | Cc1c2ccncc2cc2c3cc(Oc4cccc(N)n4)ccc3n(C)c12 | 792.2 |
E-0011628 | Cc1c2ccncc2cc2c3cc(Oc4ccccn4)ccc3n(C)c12 | 808.7 |
E-0011629 | COCCNC(=O)c1ccc2c(c1)c1nc3cnccc3nc1n2C | 622.8 |
E-0011630 | Cc1c2ccncc2cc2c3cc(Oc4ccncc4)ccc3n(C)c12 | 492.1 |
E-0011631 | Cc1c2ccnc(C(=O)N[C@H](C)CN(C)C)c2cc2c3cc(F)c(F)cc3n(C)c12 | 937.8 |
E-0011632 | Cn1c2ccc(OCCNC3CCC(F)(F)CC3)cc2c2nc3cnccc3nc21 | 718.4 |
E-0011633 | Cc1c2ccnc(C(=O)NCCN)c2cc2c3cc(F)ccc3n(C)c12 | 316.9 |
E-0011634 | Cn1c2ccc(OCC(N)=O)cc2c2cc3ccccc3nc21 | 494.5 |
E-0011635 | Cc1c2ccnc(C(=O)NCCN)c2cc2c3cc(F)c(F)cc3n(C)c12 | 80.7 |
E-0011636 | Cn1c2ccc(OCCNC3CCOCC3)cc2c2nc3cnccc3nc21 | 452.9 |
E-0011637 | Cc1cc(-n2cccn2)cc2c3cc(OCCCN4CCCC4)ccc3n(C)c12 | 1,769.5 |
E-0011638 | Cc1cc(-n2ccnc2)cc2c3cc(OCCCN4CCCC4)ccc3n(C)c12 | 226.6 |
E-0011639 | Cn1c2ccc(OCCN3CCCCC3)cc2c2cc3ccccc3nc21 | 1,484.7 |
E-0011640 | Cn1c2ccc(OCC3=NCCN3)cc2c2nc3cnccc3cc21 | 642.4 |
E-0011641 | Cn1c2ccc(OCCN3CCCCC3)cc2c2nc3cc(Cl)c(Cl)cc3nc21 | 49.8 |
E-0011642 | Cn1c2ccc(OCCN3CCCCC3)cc2c2cc(-c3ccncc3)ccc21 | 345.3 |
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