id int64 87.8k 2.15B | SMILES stringlengths 3 306 | Tg float64 -148.03 472 ⌀ | FFV float64 0.23 0.78 ⌀ | Tc float64 0.05 0.52 ⌀ | Density float64 0.75 1.84 ⌀ | Rg float64 9.73 34.7 ⌀ | smiles_can stringlengths 3 306 |
|---|---|---|---|---|---|---|---|
139,188,730 | *Oc1ccc(NC(=O)c2ccc([Si](c3ccccc3)(c3ccccc3)c3ccc(C(*)=O)cc3)cc2)cc1 | null | 0.372454 | null | null | null | *Oc1ccc(NC(=O)c2ccc([Si](c3ccccc3)(c3ccccc3)c3ccc(C(*)=O)cc3)cc2)cc1 |
139,200,098 | *OC(C)COC(*)=O | null | 0.326446 | null | null | null | *OC(C)COC(*)=O |
139,585,639 | *Oc1ccc(S(=O)(=O)c2ccc(Oc3ccc(C=C4CCC(=Cc5ccc(*)cc5)C4=O)cc3)cc2)cc1 | null | 0.388452 | null | null | null | *Oc1ccc(S(=O)(=O)c2ccc(Oc3ccc(C=C4CCC(=Cc5ccc(*)cc5)C4=O)cc3)cc2)cc1 |
139,914,608 | *Nc1ccc(-c2nc(-c3ccc(N)cc3)nc(-c3ccc(N*)cc3)n2)cc1 | null | 0.388029 | null | null | null | *Nc1ccc(-c2nc(-c3ccc(N)cc3)nc(-c3ccc(N*)cc3)n2)cc1 |
139,977,598 | *Oc1c(C)cc(C2(c3cc(C)c(OC(=O)c4ccc(C(*)=O)cc4)c(C)c3)CCC3CCCCC3C2)cc1C | null | 0.408789 | null | null | null | *Oc1c(C)cc(C2(c3cc(C)c(OC(=O)c4ccc(C(*)=O)cc4)c(C)c3)CCC3CCCCC3C2)cc1C |
140,168,832 | *Oc1ccc(CC(NC(=O)Cc2ccc(OC(=O)CCC(*)=O)cc2)C(=O)OCCCCCC)cc1 | null | 0.345333 | null | null | null | *Oc1ccc(CC(NC(=O)Cc2ccc(OC(=O)CCC(*)=O)cc2)C(=O)OCCCCCC)cc1 |
140,415,340 | *C=CCCC* | null | 0.413696 | null | null | null | *C=CCCC* |
141,066,783 | *c1ccc(NC(=O)Nc2ccc(NC(=O)Nc3ccc(-c4nc(C#N)c(C#N)nc4*)cc3)cc2)cc1 | null | 0.367032 | null | 1.15481 | 19.527055 | *c1ccc(NC(=O)Nc2ccc(NC(=O)Nc3ccc(-c4nc(C#N)c(C#N)nc4*)cc3)cc2)cc1 |
141,135,744 | *c1cc2cccccc-2c1* | null | null | 0.163 | 0.814226 | 15.849654 | *c1cc2cccccc-2c1* |
141,962,685 | *c1ccc(Oc2ccc(Oc3ccc(N4C(=O)c5ccc(Oc6ccc(C7(c8ccc(Oc9ccc%10c(c9)C(=O)N(*)C%10=O)cc8)CCCCCCCCCCC7)cc6)cc5C4=O)cc3)c(C(C)(C)C)c2)cc1 | null | 0.383661 | null | null | null | *c1ccc(Oc2ccc(Oc3ccc(N4C(=O)c5ccc(Oc6ccc(C7(c8ccc(Oc9ccc%10c(c9)C(=O)N(*)C%10=O)cc8)CCCCCCCCCCC7)cc6)cc5C4=O)cc3)c(C(C)(C)C)c2)cc1 |
142,147,775 | *CCCCCCOC(=O)OCCCCOC(=O)OCCCCCCOc1ccc(C(=O)c2ccc(O*)cc2)cc1 | null | 0.349875 | null | null | null | *CCCCCCOC(=O)OCCCCOC(=O)OCCCCCCOc1ccc(C(=O)c2ccc(O*)cc2)cc1 |
142,186,672 | *CC(*)(C)C | null | null | 0.2125 | null | null | *CC(*)(C)C |
142,224,028 | *c1ccc(C(c2ccc(N3C(=O)c4cc(-c5ccc(C(C)(C)C)cc5)c(-c5cc6c(cc5-c5ccc(C(C)(C)C)cc5)C(=O)N(*)C6=O)cc4C3=O)cc2)(C(F)(F)F)C(F)(F)F)cc1 | null | 0.419142 | null | null | null | *c1ccc(C(c2ccc(N3C(=O)c4cc(-c5ccc(C(C)(C)C)cc5)c(-c5cc6c(cc5-c5ccc(C(C)(C)C)cc5)C(=O)N(*)C6=O)cc4C3=O)cc2)(C(F)(F)F)C(F)(F)F)cc1 |
142,367,496 | *C=C(*)C(CCC)[Si](C)(C)c1ccccc1 | null | 0.394207 | null | null | null | *C=C(*)C(CCC)[Si](C)(C)c1ccccc1 |
142,490,647 | *C(=O)c1ccc2c(c1)C(=O)N(c1ccc(Cc3ccc(Cc4ccc(Cc5ccc(N6C(=O)c7ccc(*)cc7C6=O)cc5)cc4)cc3)cc1)C2=O | null | 0.372653 | null | null | null | *C(=O)c1ccc2c(c1)C(=O)N(c1ccc(Cc3ccc(Cc4ccc(Cc5ccc(N6C(=O)c7ccc(*)cc7C6=O)cc5)cc4)cc3)cc1)C2=O |
142,802,262 | *N(CCC)[Si](C)(C)C[Si](*)(C)C | null | 0.369312 | null | null | null | *N(CCC)[Si](C)(C)C[Si](*)(C)C |
143,774,509 | *Nc1cc(CCc2ccccc2)cc(-c2c(Cc3ccccc3)cccc2N*)c1 | null | 0.34621 | null | null | null | *Nc1cc(CCc2ccccc2)cc(-c2c(Cc3ccccc3)cccc2N*)c1 |
143,809,812 | *Nc1cccc(C2=C(c3ccccc3)C(c3ccccc3)=C[C@@H](c3ccccc3)[C@@]2(c2ccccc2)c2cccc(N*)c2)c1 | null | 0.385368 | null | null | null | *Nc1cccc(C2=C(c3ccccc3)C(c3ccccc3)=C[C@@H](c3ccccc3)[C@@]2(c2ccccc2)c2cccc(N*)c2)c1 |
143,899,690 | *CCN(CCN1C(=O)c2ccc(C(c3ccc4c(c3)C(=O)N(*)C4=O)(C(F)(F)F)C(F)(F)F)cc2C1=O)c1ccc(N=Nc2ccc([N+](=O)[O-])cc2C)cc1 | null | 0.367548 | null | null | null | *CCN(CCN1C(=O)c2ccc(C(c3ccc4c(c3)C(=O)N(*)C4=O)(C(F)(F)F)C(F)(F)F)cc2C1=O)c1ccc(N=Nc2ccc([N+](=O)[O-])cc2C)cc1 |
143,924,095 | *CCCCCCCCCCCCNC(=O)c1ccc(C(=O)N*)c(Oc2ccccc2)c1 | null | 0.362948 | null | null | null | *CCCCCCCCCCCCNC(=O)c1ccc(C(=O)N*)c(Oc2ccccc2)c1 |
144,238,786 | *CC(*)C(=O)OCCCCCCCCCOC(=O)c1ccc(OC(=O)c2ccc(C#N)cc2)cc1 | null | 0.354205 | null | null | null | *CC(*)C(=O)OCCCCCCCCCOC(=O)c1ccc(OC(=O)c2ccc(C#N)cc2)cc1 |
144,472,572 | *Nc1ccc(-c2c(-c3ccccc3)c(-c3ccccc3)c(N*)c(-c3cccc(C)c3)c2-c2cccc(C)c2)cc1 | null | 0.383367 | null | null | null | *Nc1ccc(-c2c(-c3ccccc3)c(-c3ccccc3)c(N*)c(-c3cccc(C)c3)c2-c2cccc(C)c2)cc1 |
144,839,830 | *Oc1ccc(OC(=O)c2ccc(-c3ccc(C(*)=O)cc3)cc2-c2ccccc2)cc1-c1ccccc1 | null | 0.363025 | null | null | null | *Oc1ccc(OC(=O)c2ccc(-c3ccc(C(*)=O)cc3)cc2-c2ccccc2)cc1-c1ccccc1 |
145,920,765 | *Nc1ccc(-c2ccccc2)cc1-c1cc(-c2ccccc2)ccc1N* | null | 0.343806 | null | null | null | *Nc1ccc(-c2ccccc2)cc1-c1cc(-c2ccccc2)ccc1N* |
146,156,380 | *Oc1ccc(C(=O)c2ccc(Oc3ccc(C(=O)c4ccc(Oc5ccc(Cc6ccc(*)cc6)cc5)cc4)cc3)cc2)cc1 | null | 0.373479 | null | null | null | *Oc1ccc(C(=O)c2ccc(Oc3ccc(C(=O)c4ccc(Oc5ccc(Cc6ccc(*)cc6)cc5)cc4)cc3)cc2)cc1 |
146,165,767 | *CC(*)C(=O)Oc1ccccc1C(=O)OCC | null | 0.341937 | null | null | null | *CC(*)C(=O)Oc1ccccc1C(=O)OCC |
146,221,251 | *c1ccc2c(c1)C(=O)N(c1ccc(Oc3ccc(N4C(=O)c5ccc(C(*)O[Si](C)(C)C)cc5C4=O)cc3)cc1)C2=O | null | 0.41117 | null | null | null | *c1ccc2c(c1)C(=O)N(c1ccc(Oc3ccc(N4C(=O)c5ccc(C(*)O[Si](C)(C)C)cc5C4=O)cc3)cc1)C2=O |
146,716,935 | *Nc1ccc([C@@H](Cc2ccccc2)c2cccc(N*)c2)cc1 | null | 0.348692 | null | null | null | *Nc1ccc([C@@H](Cc2ccccc2)c2cccc(N*)c2)cc1 |
147,030,895 | *C(=O)c1cccc(C(=O)c2ccc3c(c2)C(=O)N(c2ccc(C(c4ccc(N5C(=O)c6ccc(*)cc6C5=O)cc4)(C(F)(F)F)C(F)(F)F)cc2)C3=O)c1 | null | 0.370362 | null | null | null | *C(=O)c1cccc(C(=O)c2ccc3c(c2)C(=O)N(c2ccc(C(c4ccc(N5C(=O)c6ccc(*)cc6C5=O)cc4)(C(F)(F)F)C(F)(F)F)cc2)C3=O)c1 |
147,633,092 | *OC(C)COC(=O)c1ccccc1C(*)=O | null | 0.336355 | null | null | null | *OC(C)COC(=O)c1ccccc1C(*)=O |
147,677,118 | *CC(*)(C)C(=O)OCCOCC | null | null | 0.212 | 1.013471 | 12.390298 | *CC(*)(C)C(=O)OCCOCC |
148,111,753 | *CCOCCC(=O)O* | null | 0.327228 | null | null | null | *CCOCCC(=O)O* |
148,248,890 | *CC(*)(C)C(=O)OCCN(CC)CC | null | 0.361597 | 0.2375 | 0.960102 | 11.457577 | *CC(*)(C)C(=O)OCCN(CC)CC |
148,252,767 | *CC(*)OC(=O)c1ccc([N+](=O)[O-])cc1 | null | 0.38295 | null | null | null | *CC(*)OC(=O)c1ccc([N+](=O)[O-])cc1 |
148,616,974 | *CCCOC(=O)C(C)O* | null | 0.349832 | null | null | null | *CCCOC(=O)C(C)O* |
149,053,950 | *c1ccc2c(c1)C(=O)N(c1ccc(Sc3ccc(Sc4ccc(Sc5ccc(Sc6ccc(N7C(=O)c8ccc(C(*)(C(F)(F)F)C(F)(F)F)cc8C7=O)cc6)cc5)cc4)cc3)cc1)C2=O | null | 0.383717 | null | null | null | *c1ccc2c(c1)C(=O)N(c1ccc(Sc3ccc(Sc4ccc(Sc5ccc(Sc6ccc(N7C(=O)c8ccc(C(*)(C(F)(F)F)C(F)(F)F)cc8C7=O)cc6)cc5)cc4)cc3)cc1)C2=O |
149,101,883 | *c1ccc(Oc2ccc(C(=O)c3cccc(C(=O)c4ccc(Oc5ccc(-c6nc7ccccc7n6-c6ccc(-n7c(*)nc8ccccc87)cc6)cc5)cc4)c3)cc2)cc1 | null | 0.375571 | null | null | null | *c1ccc(Oc2ccc(C(=O)c3cccc(C(=O)c4ccc(Oc5ccc(-c6nc7ccccc7n6-c6ccc(-n7c(*)nc8ccccc87)cc6)cc5)cc4)c3)cc2)cc1 |
149,152,941 | *C(=O)c1ccc(Oc2ccc(Oc3ccc(C(=O)c4ccc5c(c4)C(=O)N(c4ccc(Cc6ccc(N7C(=O)c8ccc(*)cc8C7=O)cc6)cc4)C5=O)cc3)cc2)cc1 | null | 0.375629 | null | null | null | *C(=O)c1ccc(Oc2ccc(Oc3ccc(C(=O)c4ccc5c(c4)C(=O)N(c4ccc(Cc6ccc(N7C(=O)c8ccc(*)cc8C7=O)cc6)cc4)C5=O)cc3)cc2)cc1 |
150,274,872 | *Oc1ccc(C(C)(C)c2ccc(Oc3cccc(*)n3)cc2)cc1 | null | 0.358982 | null | null | null | *Oc1ccc(C(C)(C)c2ccc(Oc3cccc(*)n3)cc2)cc1 |
150,383,443 | *CCOCCOCCOC(=O)CCC(=O)O* | 14.213962 | null | null | null | null | *CCOCCOCCOC(=O)CCC(=O)O* |
150,398,974 | *CC(c1ccccc1)C1C(=O)N(CCCN(CC)c2ccc(N=Nc3ccc([N+](=O)[O-])cc3Cl)c(C)c2)C(=O)C1* | null | 0.374239 | null | null | null | *CC(c1ccccc1)C1C(=O)N(CCCN(CC)c2ccc(N=Nc3ccc([N+](=O)[O-])cc3Cl)c(C)c2)C(=O)C1* |
150,541,495 | *C=C(*)c1cccc(N2C(=O)c3ccc(C(=O)c4ccc5c(c4)C(=O)N(c4cccc(Oc6cccc(Oc7cccc(N8C(=O)c9ccc(C(=O)c%10ccc%11c(c%10)C(=O)N(c%10cccc(C(*)=C)c%10)C%11=O)cc9C8=O)c7)c6)c4)C5=O)cc3C2=O)c1 | null | 0.365531 | null | null | null | *C=C(*)c1cccc(N2C(=O)c3ccc(C(=O)c4ccc5c(c4)C(=O)N(c4cccc(Oc6cccc(Oc7cccc(N8C(=O)c9ccc(C(=O)c%10ccc%11c(c%10)C(=O)N(c%10cccc(C(*)=C)c%10)C%11=O)cc9C8=O)c7)c6)c4)C5=O)cc3C2=O)c1 |
151,009,154 | *Oc1cc(Oc2cccc(NC(=O)c3cc(Oc4ccc(C(=O)O)c(C(=O)Nc5cccc(*)c5)c4)ccc3C(=O)O)c2)ccc1C#N | null | 0.338062 | null | null | null | *Oc1cc(Oc2cccc(NC(=O)c3cc(Oc4ccc(C(=O)O)c(C(=O)Nc5cccc(*)c5)c4)ccc3C(=O)O)c2)ccc1C#N |
151,282,337 | *c1ccc(C(C)(C)c2ccc(C(C)(C)c3ccc(N4C(=O)c5ccc(Oc6ccc7cc(Oc8ccc9c(c8)C(=O)N(*)C9=O)ccc7c6)cc5C4=O)cc3)cc2)cc1 | null | 0.383262 | null | null | null | *c1ccc(C(C)(C)c2ccc(C(C)(C)c3ccc(N4C(=O)c5ccc(Oc6ccc7cc(Oc8ccc9c(c8)C(=O)N(*)C9=O)ccc7c6)cc5C4=O)cc3)cc2)cc1 |
151,355,449 | *CCOCCOC(=O)CCSCCC(=O)O* | null | 0.340502 | null | null | null | *CCOCCOC(=O)CCSCCC(=O)O* |
151,560,379 | *CC(CCCCCCOc1ccc(N=Nc2ccc(OC)cc2)cc1)COC(=O)CCCCC(=O)O* | null | 0.35673 | null | null | null | *CC(CCCCCCOc1ccc(N=Nc2ccc(OC)cc2)cc1)COC(=O)CCCCC(=O)O* |
151,874,358 | *CCCCC(=O)Oc1ccc(OC(=O)c2ccc3c(c2)C(=O)N(*)C3=O)c(C)c1 | null | 0.340278 | null | null | null | *CCCCC(=O)Oc1ccc(OC(=O)c2ccc3c(c2)C(=O)N(*)C3=O)c(C)c1 |
151,905,187 | *CCOCCOCCOCCOCCOCCOC(=O)NCCCCCCNC(=O)O* | null | 0.339261 | null | null | null | *CCOCCOCCOCCOCCOCCOC(=O)NCCCCCCNC(=O)O* |
152,255,453 | *Oc1ccc(Oc2ccc(OC(=O)c3cccc(C(*)=O)c3)cc2)cc1 | null | 0.348112 | null | null | null | *Oc1ccc(Oc2ccc(OC(=O)c3cccc(C(*)=O)c3)cc2)cc1 |
152,289,390 | *c1ccc(Oc2cccc(N3C(=O)c4ccc(Oc5ccc6ccc(Oc7ccc8c(c7)C(=O)N(*)C8=O)cc6c5)cc4C3=O)c2)cc1 | null | 0.366021 | null | null | null | *c1ccc(Oc2cccc(N3C(=O)c4ccc(Oc5ccc6ccc(Oc7ccc8c(c7)C(=O)N(*)C8=O)cc6c5)cc4C3=O)c2)cc1 |
152,393,943 | *Nc1ccc(C(CCC)(c2ccc(N)cc2)c2ccc(N*)cc2)cc1 | null | 0.364073 | null | null | null | *Nc1ccc(C(CCC)(c2ccc(N)cc2)c2ccc(N*)cc2)cc1 |
152,467,749 | *c1cccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4cccc(N5C(=O)c6ccc(Oc7ccc8c(c7)C(=O)N(*)C8=O)cc6C5=O)c4)cc3)cc2)c1 | 199.661955 | null | null | null | null | *c1cccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4cccc(N5C(=O)c6ccc(Oc7ccc8c(c7)C(=O)N(*)C8=O)cc6C5=O)c4)cc3)cc2)c1 |
152,612,020 | *CC(*)(C)C(=O)OCCCCCCCCCCCOc1ccc(C=Nc2ccc(C#N)cc2)cc1 | null | 0.369489 | null | null | null | *CC(*)(C)C(=O)OCCCCCCCCCCCOc1ccc(C=Nc2ccc(C#N)cc2)cc1 |
152,623,829 | *Oc1ccc(C(C)(C)c2ccc(OC(=O)c3ccc(Oc4ccc(C(*)=O)cc4)cc3)cc2)cc1 | null | 0.360607 | null | null | null | *Oc1ccc(C(C)(C)c2ccc(OC(=O)c3ccc(Oc4ccc(C(*)=O)cc4)cc3)cc2)cc1 |
153,052,486 | *c1ccc(Oc2ccc(-c3ccc(Oc4ccc(-c5nc(*)nc(-c6ccccc6)n5)cc4)cc3)cc2)cc1 | null | 0.404269 | null | null | null | *c1ccc(Oc2ccc(-c3ccc(Oc4ccc(-c5nc(*)nc(-c6ccccc6)n5)cc4)cc3)cc2)cc1 |
153,647,431 | *Cc1cc2cc(C(=O)Nc3ccc(C(c4ccc(NC(=O)c5cc6cc(*)c(OC(=O)COc7ccc8ccc(=O)oc8c7)cc6oc5=O)cc4)(C(F)(F)F)C(F)(F)F)cc3)c(=O)oc2cc1OC(=O)COc1ccc2ccc(=O)oc2c1 | null | 0.326555 | null | null | null | *Cc1cc2cc(C(=O)Nc3ccc(C(c4ccc(NC(=O)c5cc6cc(*)c(OC(=O)COc7ccc8ccc(=O)oc8c7)cc6oc5=O)cc4)(C(F)(F)F)C(F)(F)F)cc3)c(=O)oc2cc1OC(=O)COc1ccc2ccc(=O)oc2c1 |
153,735,651 | *Nc1cccc2c(NC(=O)c3cc(NC(=O)C(CCSC)N4C(=O)c5ccccc5C4=O)cc(C(*)=O)c3)cccc12 | null | 0.346512 | null | null | null | *Nc1cccc2c(NC(=O)c3cc(NC(=O)C(CCSC)N4C(=O)c5ccccc5C4=O)cc(C(*)=O)c3)cccc12 |
153,736,542 | *Oc1ccc(CC(NC(=O)CCc2ccc(OC(=O)CCCCCCC(*)=O)cc2)C(=O)OCc2ccccc2)cc1 | null | 0.344292 | null | null | null | *Oc1ccc(CC(NC(=O)CCc2ccc(OC(=O)CCCCCCC(*)=O)cc2)C(=O)OCc2ccccc2)cc1 |
153,783,159 | *CC(*)c1ccc(C(=O)OCCN(C)C)cc1 | null | 0.371429 | 0.2315 | 1.022237 | 11.680607 | *CC(*)c1ccc(C(=O)OCCN(C)C)cc1 |
153,852,064 | *Nc1ccccc1-c1ccc2c(c1)C(CCCCCC)(CCCCCC)c1cc(-c3ccccc3N*)ccc1-2 | null | 0.368877 | null | null | null | *Nc1ccccc1-c1ccc2c(c1)C(CCCCCC)(CCCCCC)c1cc(-c3ccccc3N*)ccc1-2 |
154,178,646 | *Nc1ccc(-c2ccc([C@@H](C)c3ccc(N*)cc3)cc2)cc1 | null | 0.34964 | null | null | null | *Nc1ccc(-c2ccc([C@@H](C)c3ccc(N*)cc3)cc2)cc1 |
154,318,869 | *CC(*)(C)C(=O)NC(=O)OCCOc1c(Br)cc(S(=O)(=O)c2cc(Br)c(OCCO)c(Br)c2)cc1Br | null | 0.364675 | null | null | null | *CC(*)(C)C(=O)NC(=O)OCCOc1c(Br)cc(S(=O)(=O)c2cc(Br)c(OCCO)c(Br)c2)cc1Br |
154,607,078 | *OS(=O)(=O)c1cccc(C(=O)Oc2ccc(C(C)(C)c3ccc(*)cc3)cc2)c1 | null | 0.360649 | null | null | null | *OS(=O)(=O)c1cccc(C(=O)Oc2ccc(C(C)(C)c3ccc(*)cc3)cc2)c1 |
154,881,704 | *c1cc(C(=O)O)cc(N2C(=O)CC(C3CC4C(=O)N(*)C(=O)C4c4ccccc43)C2=O)c1 | null | 0.352004 | null | null | null | *c1cc(C(=O)O)cc(N2C(=O)CC(C3CC4C(=O)N(*)C(=O)C4c4ccccc43)C2=O)c1 |
154,956,060 | *Nc1ccc2c(c1)-c1ccc(N*)c3cccc-2c13 | null | 0.335851 | null | null | null | *Nc1ccc2c(c1)-c1ccc(N*)c3cccc-2c13 |
155,701,787 | *C=CC(C(=O)OCC)C(*)C(=O)OCC | null | 0.363209 | null | null | null | *C=CC(C(=O)OCC)C(*)C(=O)OCC |
155,951,033 | *CCOC(=O)c1ccc(CCc2ccc(C(=O)O*)cc2)cc1 | 53.279559 | null | null | null | null | *CCOC(=O)c1ccc(CCc2ccc(C(=O)O*)cc2)cc1 |
156,397,667 | *c1cc(*)cc(-c2nc3ccccc3o2)c1 | null | 0.390044 | null | null | null | *c1cc(*)cc(-c2nc3ccccc3o2)c1 |
156,526,173 | *CC(*)(C)C(=O)OCCCCCCCCCCn1c2ccccc2c2cc(C=CC3=C(C#N)C(=C(C#N)C#N)OC3(C)C)ccc21 | null | 0.374561 | null | null | null | *CC(*)(C)C(=O)OCCCCCCCCCCn1c2ccccc2c2cc(C=CC3=C(C#N)C(=C(C#N)C#N)OC3(C)C)ccc21 |
157,448,813 | *C=C(C#N)C(=O)OCCCCCCOC(=O)C(C#N)=Cc1ccc2c(c1)c1cc(*)ccc1n2CCCCCCCCCCCn1c2ccccc2c2ccccc21 | null | 0.367727 | null | null | null | *C=C(C#N)C(=O)OCCCCCCOC(=O)C(C#N)=Cc1ccc2c(c1)c1cc(*)ccc1n2CCCCCCCCCCCn1c2ccccc2c2ccccc21 |
157,842,166 | *CC(*)c1cccc(C)n1 | null | 0.39815 | null | null | null | *CC(*)c1cccc(C)n1 |
157,943,579 | *C=CC1CC(*)C(C#N)([Si](C)(C)C)C1 | null | 0.407005 | null | null | null | *C=CC1CC(*)C(C#N)([Si](C)(C)C)C1 |
158,153,643 | *c1ccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4ccc(-c5c6c(c(*)c7ccccc57)C(=O)N(c5ccccc5C(F)(F)F)C6=O)cc4)cc3)cc2)cc1 | null | 0.395605 | null | null | null | *c1ccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4ccc(-c5c6c(c(*)c7ccccc57)C(=O)N(c5ccccc5C(F)(F)F)C6=O)cc4)cc3)cc2)cc1 |
159,062,110 | *c1ccc(Oc2ccc(C(=O)c3ccc(C(=O)c4ccc(Oc5ccc(-c6nc(-c7cccc(-c8nc(*)c(-c9ccccc9)[nH]8)c7)[nH]c6-c6ccccc6)cc5)cc4)cc3)cc2)cc1 | null | 0.402855 | null | null | null | *c1ccc(Oc2ccc(C(=O)c3ccc(C(=O)c4ccc(Oc5ccc(-c6nc(-c7cccc(-c8nc(*)c(-c9ccccc9)[nH]8)c7)[nH]c6-c6ccccc6)cc5)cc4)cc3)cc2)cc1 |
159,202,130 | *NCc1c2ccccc2c(CN*)c2c(N)cccc12 | null | 0.330821 | null | null | null | *NCc1c2ccccc2c(CN*)c2c(N)cccc12 |
159,242,278 | *CCCCCCOc1ccc(C=C2CCC(=Cc3ccc(OCCCCCCOP(=O)(O*)OC)c(OC)c3)C2=O)cc1OC | null | 0.354022 | null | null | null | *CCCCCCOc1ccc(C=C2CCC(=Cc3ccc(OCCCCCCOP(=O)(O*)OC)c(OC)c3)C2=O)cc1OC |
159,632,571 | *Nc1ccc(C2=Cc3ccccc3C3(c4ccccc42)c2cc(C(C)(C)C)ccc2-c2ccc(C(C)(C)C)cc23)cc1 | null | 0.386494 | null | null | null | *Nc1ccc(C2=Cc3ccccc3C3(c4ccccc42)c2cc(C(C)(C)C)ccc2-c2ccc(C(C)(C)C)cc23)cc1 |
159,895,291 | *CC(=O)Nc1ccc(Oc2ccc(C(C)(C)c3ccc(Oc4ccc(NC(=O)CN5C(=O)c6ccc(C(c7ccc8c(c7)C(=O)N(*)C8=O)(C(F)(F)F)C(F)(F)F)cc6C5=O)cc4)cc3)cc2)cc1 | null | 0.352556 | null | null | null | *CC(=O)Nc1ccc(Oc2ccc(C(C)(C)c3ccc(Oc4ccc(NC(=O)CN5C(=O)c6ccc(C(c7ccc8c(c7)C(=O)N(*)C8=O)(C(F)(F)F)C(F)(F)F)cc6C5=O)cc4)cc3)cc2)cc1 |
160,086,436 | *Oc1ccc(C(CC)(c2ccccc2)c2ccc(OC(*)=S)cc2)cc1 | null | 0.366576 | null | null | null | *Oc1ccc(C(CC)(c2ccccc2)c2ccc(OC(*)=S)cc2)cc1 |
160,203,629 | *CC(*)C(=O)OCc1ccc(C#N)cc1 | null | 0.35524 | 0.182 | 1.094514 | 11.864073 | *CC(*)C(=O)OCc1ccc(C#N)cc1 |
160,829,220 | *c1cc(/C=N/c2cccc(C)c2)cc(*)c1O | null | null | 0.192 | 0.991796 | 13.461425 | *c1cc(/C=N/c2cccc(C)c2)cc(*)c1O |
161,010,769 | *CCC(*)(C)c1ccccc1 | null | 0.388231 | null | null | null | *CCC(*)(C)c1ccccc1 |
161,201,125 | *CC(*)C(=O)OC1CC(C)CC(C)(C)C1 | null | 0.380123 | 0.2205 | 0.909613 | 11.7838 | *CC(*)C(=O)OC1CC(C)CC(C)(C)C1 |
161,607,336 | *Oc1ccc(Oc2ccc(Oc3ccc(NC(=O)c4ccc(-c5ccc(C(=O)Nc6ccc(*)cc6)c(C)c5)cc4C)cc3)cc2)cc1 | null | 0.36166 | null | null | null | *Oc1ccc(Oc2ccc(Oc3ccc(NC(=O)c4ccc(-c5ccc(C(=O)Nc6ccc(*)cc6)c(C)c5)cc4C)cc3)cc2)cc1 |
161,723,503 | *c1cccc(Oc2cccc(Oc3cccc(Oc4cccc(Oc5cccc(N6C(=O)c7ccc(Oc8ccc9c(c8)C(=O)N(*)C9=O)cc7C6=O)c5)c4C#N)c3)c2C#N)c1 | null | 0.364353 | null | null | null | *c1cccc(Oc2cccc(Oc3cccc(Oc4cccc(Oc5cccc(N6C(=O)c7ccc(Oc8ccc9c(c8)C(=O)N(*)C9=O)cc7C6=O)c5)c4C#N)c3)c2C#N)c1 |
162,025,525 | *Oc1ccc(C(C)(C)c2ccc(Oc3ccc(*)nn3)cc2)cc1 | null | 0.368762 | null | null | null | *Oc1ccc(C(C)(C)c2ccc(Oc3ccc(*)nn3)cc2)cc1 |
162,133,188 | *Nc1ccc(CC(CC)(CC)c2ccc(N)c(CC(C)(C)c3ccc(N*)cc3)c2)cc1 | null | 0.356443 | null | null | null | *Nc1ccc(CC(CC)(CC)c2ccc(N)c(CC(C)(C)c3ccc(N*)cc3)c2)cc1 |
163,611,533 | *Nc1ccc([C@@H](C2=CCC(N)(N*)C=C2)c2ccccc2)cc1 | null | 0.344343 | null | null | null | *Nc1ccc([C@@H](C2=CCC(N)(N*)C=C2)c2ccccc2)cc1 |
163,724,879 | *c1cccc(N2C(=O)c3cccc(Oc4ccc(C(=O)c5ccc(Oc6cccc7c6C(=O)N(*)C7=O)cc5)cc4)c3C2=O)c1 | null | 0.368038 | null | null | null | *c1cccc(N2C(=O)c3cccc(Oc4ccc(C(=O)c5ccc(Oc6cccc7c6C(=O)N(*)C7=O)cc5)cc4)c3C2=O)c1 |
163,827,064 | *Oc1ccc(Oc2ccc(P(=O)(c3ccccc3)c3ccc(Oc4ccc(Oc5cccc(*)n5)cc4)cc3)cc2)cc1 | null | 0.367675 | null | null | null | *Oc1ccc(Oc2ccc(P(=O)(c3ccccc3)c3ccc(Oc4ccc(Oc5cccc(*)n5)cc4)cc3)cc2)cc1 |
164,182,648 | *CC(*)OC(=O)c1cccnc1 | null | 0.343207 | null | null | null | *CC(*)OC(=O)c1cccnc1 |
164,916,720 | *CCCCCCOC(=O)C(CCCCCCCCCCBr)C(=O)OCCCCCCOc1ccc(-n2on2-c2ccc(O*)cc2)cc1 | null | 0.371079 | null | null | null | *CCCCCCOC(=O)C(CCCCCCCCCCBr)C(=O)OCCCCCCOc1ccc(-n2on2-c2ccc(O*)cc2)cc1 |
164,960,718 | *c1ccc2c(c1)C(=O)N(c1ccc(Sc3ccc(N4C(=O)c5ccc(C(*)(C(F)(F)F)C(F)(F)F)cc5C4=O)cc3)cc1)C2=O | null | 0.387969 | null | null | null | *c1ccc2c(c1)C(=O)N(c1ccc(Sc3ccc(N4C(=O)c5ccc(C(*)(C(F)(F)F)C(F)(F)F)cc5C4=O)cc3)cc1)C2=O |
165,064,963 | *Nc1c(CC)cc(Cc2cc(CC)c(N*)c3ccccc23)c2ccccc12 | null | 0.367004 | null | null | null | *Nc1c(CC)cc(Cc2cc(CC)c(N*)c3ccccc23)c2ccccc12 |
165,170,378 | *CC(*)Cc1ccc(C)cc1 | null | 0.385278 | null | null | null | *CC(*)Cc1ccc(C)cc1 |
165,675,920 | *CC(*)(CC(=O)OC1CCCCCC1)C(=O)OC1CCCCCC1 | null | 0.36822 | null | null | null | *CC(*)(CC(=O)OC1CCCCCC1)C(=O)OC1CCCCCC1 |
165,704,886 | *Nc1cc(Cl)c(-c2cc(Cl)c(N*)cc2Cl)cc1Cl | null | 0.36445 | null | null | null | *Nc1cc(Cl)c(-c2cc(Cl)c(N*)cc2Cl)cc1Cl |
165,718,490 | *Oc1ccc(OC(=O)c2cccc(C(*)=O)c2)cc1 | null | 0.340028 | null | null | null | *Oc1ccc(OC(=O)c2cccc(C(*)=O)c2)cc1 |
166,073,456 | *CC(C)(C)CS(=O)(=O)CC(C)(C)COC(=O)O* | null | 0.356919 | 0.186 | 1.089195 | 17.598048 | *CC(C)(C)CS(=O)(=O)CC(C)(C)COC(=O)O* |
166,405,771 | *CCCCCCNC(=O)C(CCCCCCCCCCCCCC)C(=O)N* | null | null | 0.319 | null | null | *CCCCCCNC(=O)C(CCCCCCCCCCCCCC)C(=O)N* |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.