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 |
|---|---|---|---|---|---|---|---|
110,596,247 | *Nc1ccc(NC(=O)c2ccc(NC(=O)CCCCCCCCC(=O)Nc3ccc(C(*)=O)cc3)cc2)cc1C(=O)OCCCCCCCCCCCC | null | 0.352053 | null | null | null | *Nc1ccc(NC(=O)c2ccc(NC(=O)CCCCCCCCC(=O)Nc3ccc(C(*)=O)cc3)cc2)cc1C(=O)OCCCCCCCCCCCC |
110,986,650 | *CCCCCCCCNC(=O)c1ccc(C(=O)N*)c(Sc2ccccc2)c1 | null | 0.358133 | null | null | null | *CCCCCCCCNC(=O)c1ccc(C(=O)N*)c(Sc2ccccc2)c1 |
111,009,795 | *Oc1ccc(NC(=O)CCCCCCC(=O)Nc2ccc(*)cc2)cc1 | null | 0.343258 | null | null | null | *Oc1ccc(NC(=O)CCCCCCC(=O)Nc2ccc(*)cc2)cc1 |
111,108,341 | *O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)OC1=C(*)c2cccc3cccc1c23 | null | 0.422292 | null | null | null | *O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)OC1=C(*)c2cccc3cccc1c23 |
111,650,158 | *c1cccc(Oc2ccc(Oc3cccc(N4C(=O)c5ccc(Oc6ccc7c(c6)C(=O)N(*)C7=O)cc5C4=O)c3)cc2)c1 | null | 0.359309 | null | null | null | *c1cccc(Oc2ccc(Oc3cccc(N4C(=O)c5ccc(Oc6ccc7c(c6)C(=O)N(*)C7=O)cc5C4=O)c3)cc2)c1 |
111,668,732 | *Oc1cccc(OC(=O)Oc2ccc(C(C)(C)c3ccc(OC(*)=O)cc3)cc2)c1 | null | 0.343416 | null | null | null | *Oc1cccc(OC(=O)Oc2ccc(C(C)(C)c3ccc(OC(*)=O)cc3)cc2)c1 |
111,707,044 | *Nc1ccc(C2(c3ccc(N*)cc3)CCC[C@@H](CC=C)C2)cc1 | null | 0.349681 | null | null | null | *Nc1ccc(C2(c3ccc(N*)cc3)CCC[C@@H](CC=C)C2)cc1 |
111,708,400 | *CCC(C)(C)CC(C)COC(=O)CCCCC(=O)O* | null | 0.34655 | null | null | null | *CCC(C)(C)CC(C)COC(=O)CCCCC(=O)O* |
112,017,015 | *Oc1ccc(NC(=O)c2cc(C(=O)Nc3ccc(*)cc3)c(C(=O)OCC)cc2C(=O)OCC)cc1 | null | 0.347022 | null | null | null | *Oc1ccc(NC(=O)c2cc(C(=O)Nc3ccc(*)cc3)c(C(=O)OCC)cc2C(=O)OCC)cc1 |
112,351,140 | *CCC(F)(F)C(*)(F)Cl | -41.843882 | null | null | null | null | *CCC(F)(F)C(*)(F)Cl |
112,553,722 | *Nc1ccc(CC(*)=O)cc1 | 63.688287 | null | null | null | null | *Nc1ccc(CC(*)=O)cc1 |
112,989,596 | *CCOCCOC(=O)CC(=O)O* | null | 0.319555 | null | null | null | *CCOCCOC(=O)CC(=O)O* |
113,181,684 | *C/C=C\C[Si](*)(C)C | null | 0.412052 | null | null | null | *C/C=C\C[Si](*)(C)C |
113,263,690 | *Nc1ccc(C(c2ccccc2)(c2ccccc2)c2ccc(N*)cc2)cc1 | null | 0.366417 | null | null | null | *Nc1ccc(C(c2ccccc2)(c2ccccc2)c2ccc(N*)cc2)cc1 |
113,817,075 | *CC(*)c1ccc(C(Cc2ccccc2)=NO)cc1 | null | 0.354515 | null | null | null | *CC(*)c1ccc(C(Cc2ccccc2)=NO)cc1 |
113,985,401 | *Nc1ccc(Sc2ccc(N*)cc2)cc1 | null | 0.346141 | null | null | null | *Nc1ccc(Sc2ccc(N*)cc2)cc1 |
114,257,024 | *Oc1ccc(S(=O)(=O)c2ccc(Oc3ccc(C=Nc4ccc(Oc5ccc(N=Cc6ccc(*)cc6)cc5)cc4)cc3)cc2)cc1 | null | 0.373381 | null | null | null | *Oc1ccc(S(=O)(=O)c2ccc(Oc3ccc(C=Nc4ccc(Oc5ccc(N=Cc6ccc(*)cc6)cc5)cc4)cc3)cc2)cc1 |
114,287,113 | *C=Cc1cc(OCC2CC3CC2C2CCCC32)c(*)cc1OC | null | 0.369799 | null | null | null | *C=Cc1cc(OCC2CC3CC2C2CCCC32)c(*)cc1OC |
114,988,183 | *c1c(C)cc(Cc2cc(C)c(N3C(=O)c4ccc(Oc5c(C)cc(Cc6cc(C)c(Oc7ccc8c(c7)C(=O)N(*)C8=O)c(C)c6)cc5C)cc4C3=O)c(C)c2)cc1C | null | 0.403453 | null | null | null | *c1c(C)cc(Cc2cc(C)c(N3C(=O)c4ccc(Oc5c(C)cc(Cc6cc(C)c(Oc7ccc8c(c7)C(=O)N(*)C8=O)c(C)c6)cc5C)cc4C3=O)c(C)c2)cc1C |
115,242,060 | *CCOC(=O)Nc1ccc(Cc2ccc(NC(=O)OCCOc3ccc(C(C)(C)c4ccc(O*)cc4)cc3)cc2)cc1 | null | 0.343832 | null | null | null | *CCOC(=O)Nc1ccc(Cc2ccc(NC(=O)OCCOc3ccc(C(C)(C)c4ccc(O*)cc4)cc3)cc2)cc1 |
115,627,985 | *Nc1ccc(C2(c3ccc(N*)cc3)CCC[C@@H](CCCCCCCCCCCCCCC)C2)cc1 | null | 0.360072 | null | null | null | *Nc1ccc(C2(c3ccc(N*)cc3)CCC[C@@H](CCCCCCCCCCCCCCC)C2)cc1 |
116,018,739 | *C(C)=C(*)CCCCC | null | 0.407825 | null | null | null | *C(C)=C(*)CCCCC |
116,082,085 | *Nc1ccc(-c2ccc(N*)c(CC=C)c2CC=C)cc1 | null | 0.350211 | null | null | null | *Nc1ccc(-c2ccc(N*)c(CC=C)c2CC=C)cc1 |
116,488,904 | *CCCCCCCCCCCCOC(=O)CCCCCCCCCCCCC(=O)O* | null | null | 0.294 | 0.910679 | 20.537657 | *CCCCCCCCCCCCOC(=O)CCCCCCCCCCCCC(=O)O* |
116,842,973 | *Nc1ccc(-c2cccc(N*)c2-c2ccccc2)cc1 | null | 0.357597 | null | null | null | *Nc1ccc(-c2cccc(N*)c2-c2ccccc2)cc1 |
116,907,306 | *CC(*)(C)C(=O)OCCOCCOc1ccc(N=Nc2ccc(C#N)cc2)cc1 | null | 0.356451 | null | null | null | *CC(*)(C)C(=O)OCCOCCOc1ccc(N=Nc2ccc(C#N)cc2)cc1 |
117,726,673 | *Oc1ccc(OC(=O)c2ccc(C(*)=O)cc2Oc2ccc(C(C)(C)c3ccccc3)cc2)cc1 | null | 0.357252 | null | null | null | *Oc1ccc(OC(=O)c2ccc(C(*)=O)cc2Oc2ccc(C(C)(C)c3ccccc3)cc2)cc1 |
118,056,137 | *CC(*)OC(=O)C(F)(F)C(F)(F)C(F)(F)F | null | 0.331207 | null | null | null | *CC(*)OC(=O)C(F)(F)C(F)(F)C(F)(F)F |
118,556,246 | *Oc1c(C)cc(-c2cc(CBr)c(Oc3ccc(C(=O)c4ccc(*)cc4)cc3)c(CBr)c2)cc1CBr | null | 0.417853 | null | null | null | *Oc1c(C)cc(-c2cc(CBr)c(Oc3ccc(C(=O)c4ccc(*)cc4)cc3)c(CBr)c2)cc1CBr |
118,829,848 | *CC1CC2CC1C1CCC(CN3C(=O)c4ccc(-c5ccc6c(c5)C(=O)N(*)C6=O)cc4C3=O)C21 | null | 0.363625 | null | null | null | *CC1CC2CC1C1CCC(CN3C(=O)c4ccc(-c5ccc6c(c5)C(=O)N(*)C6=O)cc4C3=O)C21 |
118,919,299 | *C(=C(*)c1ccc(C(C)(C)C)cc1)c1ccccc1 | null | 0.473959 | null | null | null | *C(=C(*)c1ccc(C(C)(C)C)cc1)c1ccccc1 |
118,991,284 | *CCOCCOC(=O)C(C)C(=O)O* | null | 0.332986 | null | null | null | *CCOCCOC(=O)C(C)C(=O)O* |
119,301,714 | *CCNC(=O)CCCCCCCC(=O)NCCNC(=O)C(=O)N* | 112.525684 | null | null | null | null | *CCNC(=O)CCCCCCCC(=O)NCCNC(=O)C(=O)N* |
119,392,727 | *Nc1ccc(C(c2ccc(NC(=O)c3ccc(C(*)=O)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1 | null | 0.356998 | null | null | null | *Nc1ccc(C(c2ccc(NC(=O)c3ccc(C(*)=O)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1 |
120,060,047 | *Oc1ccc(C2(c3ccc(OC(*)=O)cc3)c3cc(N(C)C)ccc3-c3ccc([N+](=O)[O-])cc32)cc1 | null | 0.387015 | null | null | null | *Oc1ccc(C2(c3ccc(OC(*)=O)cc3)c3cc(N(C)C)ccc3-c3ccc([N+](=O)[O-])cc32)cc1 |
120,425,171 | *CCCCCCCCC(c1ccc(O)cc1)C(*)c1ccc(O)cc1C | null | 0.372941 | null | null | null | *CCCCCCCCC(c1ccc(O)cc1)C(*)c1ccc(O)cc1C |
120,794,322 | *c1ccc(-c2nc3ccc(-c4ccc5nc(*)c(-c6ccccc6)c(-c6ccccc6)c5c4)cc3c(-c3ccccc3)c2-c2ccccc2)cc1 | null | 0.439364 | null | null | null | *c1ccc(-c2nc3ccc(-c4ccc5nc(*)c(-c6ccccc6)c(-c6ccccc6)c5c4)cc3c(-c3ccccc3)c2-c2ccccc2)cc1 |
121,214,961 | *Oc1ccc(S(=O)(=O)c2ccc(Oc3ccc(C(c4ccc(*)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2C(O)(C(F)(F)F)C(F)(F)F)c(C(O)(C(F)(F)F)C(F)(F)F)c1 | null | 0.358512 | null | null | null | *Oc1ccc(S(=O)(=O)c2ccc(Oc3ccc(C(c4ccc(*)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2C(O)(C(F)(F)F)C(F)(F)F)c(C(O)(C(F)(F)F)C(F)(F)F)c1 |
122,170,493 | *c1ccc([Si](C)(C)[Si](*)(C)C)s1 | null | 0.463558 | null | null | null | *c1ccc([Si](C)(C)[Si](*)(C)C)s1 |
122,752,033 | *CCCCCCCNC(=O)C(OC)C(OC)C(=O)N* | null | 0.343136 | null | null | null | *CCCCCCCNC(=O)C(OC)C(OC)C(=O)N* |
122,815,777 | *Oc1ccc(S(=O)(=O)c2ccc(-c3ccc(-c4ccc(S(=O)(=O)c5ccc(Oc6ccc(-c7ccc(*)cc7)cc6)cc5)cc4)cc3)cc2)cc1 | null | 0.371344 | null | null | null | *Oc1ccc(S(=O)(=O)c2ccc(-c3ccc(-c4ccc(S(=O)(=O)c5ccc(Oc6ccc(-c7ccc(*)cc7)cc6)cc5)cc4)cc3)cc2)cc1 |
123,479,038 | *CC(*)(CF)C(=O)OC | null | null | 0.1365 | 1.048001 | 18.186078 | *CC(*)(CF)C(=O)OC |
123,524,661 | *Oc1c(F)c(F)c(COC(c2cccc(C(OCc3c(F)c(F)c(Oc4ccc(Cc5ccc(*)cc5)cc4)c(F)c3F)(C(F)(F)F)C(F)(F)F)c2)(C(F)(F)F)C(F)(F)F)c(F)c1F | null | 0.346257 | null | null | null | *Oc1c(F)c(F)c(COC(c2cccc(C(OCc3c(F)c(F)c(Oc4ccc(Cc5ccc(*)cc5)cc4)c(F)c3F)(C(F)(F)F)C(F)(F)F)c2)(C(F)(F)F)C(F)(F)F)c(F)c1F |
123,705,047 | *C=CC1CC(*)C2C(=O)N(CCCCCCCCCC)C(=O)C12 | null | 0.374062 | null | null | null | *C=CC1CC(*)C2C(=O)N(CCCCCCCCCC)C(=O)C12 |
124,053,674 | *Nc1c(Cl)cc(*)cc1Cl | -0.214281 | null | null | null | null | *Nc1c(Cl)cc(*)cc1Cl |
124,111,614 | *c1ccc(Oc2ccc(-c3ccc4nc(Oc5cc(-c6ccccc6)c6cc(*)ccc6n5)cc(-c5ccccc5)c4c3)cc2)cc1 | null | 0.388053 | null | null | null | *c1ccc(Oc2ccc(-c3ccc4nc(Oc5cc(-c6ccccc6)c6cc(*)ccc6n5)cc(-c5ccccc5)c4c3)cc2)cc1 |
124,665,758 | *CC(*)CCCC | null | null | 0.230667 | 0.776896 | 12.025485 | *CC(*)CCCC |
124,836,094 | *CC(=O)Nc1ccc(Oc2ccc(S(=O)(=O)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 | 0.349422 | null | null | null | *CC(=O)Nc1ccc(Oc2ccc(S(=O)(=O)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 |
125,425,163 | *c1ccc(-c2c(-c3ccccc3)nc3ccc(Oc4ccc5nc(-c6ccccc6)c(*)c(-c6ccccc6)c5c4)cc3c2-c2ccccc2)cc1 | null | 0.406681 | null | null | null | *c1ccc(-c2c(-c3ccccc3)nc3ccc(Oc4ccc5nc(-c6ccccc6)c(*)c(-c6ccccc6)c5c4)cc3c2-c2ccccc2)cc1 |
125,472,122 | *CCCNC(=O)O* | null | 0.3136 | null | null | null | *CCCNC(=O)O* |
125,514,208 | *c1ccc(-c2ccc(N3C(=O)c4ccc(Oc5c(C)cc(C(C)(C)c6cc(C)c(Oc7ccc8c(c7)C(=O)N(*)C8=O)c(C)c6)cc5C)cc4C3=O)cc2C(F)(F)F)c(C(F)(F)F)c1 | null | 0.400815 | null | null | null | *c1ccc(-c2ccc(N3C(=O)c4ccc(Oc5c(C)cc(C(C)(C)c6cc(C)c(Oc7ccc8c(c7)C(=O)N(*)C8=O)c(C)c6)cc5C)cc4C3=O)cc2C(F)(F)F)c(C(F)(F)F)c1 |
125,846,951 | *CC(*)c1cc(C(=O)Oc2ccc(OCCCCCCCCCCCCCC)cc2)ccc1C(=O)Oc1ccc(OCCCCCCCCCCCCCC)cc1 | null | 0.380471 | null | null | null | *CC(*)c1cc(C(=O)Oc2ccc(OCCCCCCCCCCCCCC)cc2)ccc1C(=O)Oc1ccc(OCCCCCCCCCCCCCC)cc1 |
125,969,488 | *CC(OC(C)=O)C(COC(=O)O*)OC(C)=O | null | 0.318491 | null | null | null | *CC(OC(C)=O)C(COC(=O)O*)OC(C)=O |
126,334,280 | *c1ccc(OC(=O)c2cccc(C(=O)Oc3ccc(-c4nc5ccccc5nc4*)cc3)c2)cc1 | null | 0.367837 | null | null | null | *c1ccc(OC(=O)c2cccc(C(=O)Oc3ccc(-c4nc5ccccc5nc4*)cc3)c2)cc1 |
126,444,620 | *OP(=O)(Oc1ccccc1)Oc1cccc2c(*)cccc12 | null | 0.348714 | null | null | null | *OP(=O)(Oc1ccccc1)Oc1cccc2c(*)cccc12 |
126,841,859 | *CC(=O)NCCCCCCNC(=O)COc1ccc(O*)cc1 | null | 0.328522 | null | null | null | *CC(=O)NCCCCCCNC(=O)COc1ccc(O*)cc1 |
127,626,732 | *CC(*)(Cl)C(=O)OC | null | 0.329985 | null | null | null | *CC(*)(Cl)C(=O)OC |
127,834,200 | *CC(*)c1c(F)c(F)c(P(=O)(O)O)c(F)c1F | null | 0.326833 | null | null | null | *CC(*)c1c(F)c(F)c(P(=O)(O)O)c(F)c1F |
127,883,611 | *Nc1cc2c(cc1N*)C(CC)(CC)CC2(C)C | null | 0.36409 | null | null | null | *Nc1cc2c(cc1N*)C(CC)(CC)CC2(C)C |
127,891,371 | *Oc1ccc(C(=O)c2cccc(*)c2)cc1 | null | 0.366593 | null | null | null | *Oc1ccc(C(=O)c2cccc(*)c2)cc1 |
128,067,074 | *c1ccc2c(c1)C(=O)N(c1ccc(C3(c4ccc(N5C(=O)c6ccc(C(*)(C(F)(F)F)C(F)(F)F)cc6C5=O)c(C(C)C)c4)c4ccccc4-c4ccccc43)cc1C(C)C)C2=O | null | 0.434549 | null | null | null | *c1ccc2c(c1)C(=O)N(c1ccc(C3(c4ccc(N5C(=O)c6ccc(C(*)(C(F)(F)F)C(F)(F)F)cc6C5=O)c(C(C)C)c4)c4ccccc4-c4ccccc43)cc1C(C)C)C2=O |
128,211,105 | *Oc1ccc(C2(c3ccc(OC(=O)C45CC6CC(CC(C(*)=O)(C6)C4)C5)cc3)c3ccccc3-c3ccccc32)cc1 | null | 0.384747 | null | null | null | *Oc1ccc(C2(c3ccc(OC(=O)C45CC6CC(CC(C(*)=O)(C6)C4)C5)cc3)c3ccccc3-c3ccccc32)cc1 |
129,058,504 | *CCOC(=O)Nc1cc(NC(=O)O*)ccc1C | null | 0.325911 | null | null | null | *CCOC(=O)Nc1cc(NC(=O)O*)ccc1C |
129,677,973 | *Oc1c(Cl)cc(C(=C(Cl)Cl)c2cc(Cl)c(OC(*)=O)c(Cl)c2)cc1Cl | null | 0.403624 | null | null | null | *Oc1c(Cl)cc(C(=C(Cl)Cl)c2cc(Cl)c(OC(*)=O)c(Cl)c2)cc1Cl |
130,236,950 | *c1ccc(Oc2ccc(N3C(=O)c4ccc(Oc5cccc6c(Oc7ccc8c(c7)C(=O)N(*)C8=O)cccc56)cc4C3=O)cc2)cc1 | null | 0.370779 | null | null | null | *c1ccc(Oc2ccc(N3C(=O)c4ccc(Oc5cccc6c(Oc7ccc8c(c7)C(=O)N(*)C8=O)cccc56)cc4C3=O)cc2)cc1 |
130,348,754 | *CCC(C)CCC(=O)S* | null | 0.386214 | null | null | null | *CCC(C)CCC(=O)S* |
130,603,875 | *Nc1ccc(-c2ccc(N*)c3cc4ccccc4cc23)c2cc3ccccc3cc12 | null | 0.362794 | null | null | null | *Nc1ccc(-c2ccc(N*)c3cc4ccccc4cc23)c2cc3ccccc3cc12 |
131,030,961 | *Oc1ccc(C(C)(C)c2ccc(OC(=O)c3ccc([Si](c4ccccc4)(c4ccccc4)c4ccc(C(*)=O)cc4)cc3)cc2)cc1 | null | 0.380626 | null | null | null | *Oc1ccc(C(C)(C)c2ccc(OC(=O)c3ccc([Si](c4ccccc4)(c4ccccc4)c4ccc(C(*)=O)cc4)cc3)cc2)cc1 |
131,086,449 | *c1ccc(Oc2ccc(N3C(=O)c4ccc(Oc5c(C)cc(-c6cc(C)c(Oc7ccc8c(c7)C(=O)N(*)C8=O)c(C)c6)cc5C)cc4C3=O)cc2)cc1 | null | 0.393884 | null | null | null | *c1ccc(Oc2ccc(N3C(=O)c4ccc(Oc5c(C)cc(-c6cc(C)c(Oc7ccc8c(c7)C(=O)N(*)C8=O)c(C)c6)cc5C)cc4C3=O)cc2)cc1 |
131,094,319 | *C=C[Ge](*)(c1ccccc1)c1ccccc1 | null | 0.393029 | null | null | null | *C=[CH][Ge]([*])([c]1ccccc1)[c]1ccccc1 |
131,123,838 | *CCCCCCCCCCNC(=O)c1ccc(C(=O)N*)c(Oc2ccccc2)c1 | null | 0.360343 | null | null | null | *CCCCCCCCCCNC(=O)c1ccc(C(=O)N*)c(Oc2ccccc2)c1 |
131,275,030 | *CC(*)C(=O)OCC(CC)CC | null | null | 0.2095 | 0.914139 | 12.275918 | *CC(*)C(=O)OCC(CC)CC |
131,448,132 | *NC1=C(N*)C(=Nc2c(C)cccc2C)C(N)=C(N)C1=O | null | 0.331229 | null | null | null | *NC1=C(N*)C(=Nc2c(C)cccc2C)C(N)=C(N)C1=O |
131,486,630 | *Oc1ccc(CC(NC(=O)CCc2ccc(OC(=O)CCCCCCC(*)=O)cc2)C(=O)OCC(C)C)cc1 | null | 0.349798 | null | null | null | *Oc1ccc(CC(NC(=O)CCc2ccc(OC(=O)CCCCCCC(*)=O)cc2)C(=O)OCC(C)C)cc1 |
131,992,742 | *c1cc(-c2ccccc2)c(*)[nH]1 | 120.450346 | null | null | null | null | *c1cc(-c2ccccc2)c(*)[nH]1 |
132,133,665 | *OC(COC(=O)C1CCC(C(*)=O)CC1)COc1ccc(N=Nc2ccc(C#N)cc2)cc1 | null | 0.362279 | null | null | null | *OC(COC(=O)C1CCC(C(*)=O)CC1)COc1ccc(N=Nc2ccc(C#N)cc2)cc1 |
132,181,866 | *C(=O)c1ccc2c(c1)C(=O)N(c1cccc(Nc3ncnc(Nc4cccc(N5C(=O)c6ccc(*)cc6C5=O)c4)n3)c1)C2=O | null | 0.364544 | null | null | null | *C(=O)c1ccc2c(c1)C(=O)N(c1cccc(Nc3ncnc(Nc4cccc(N5C(=O)c6ccc(*)cc6C5=O)c4)n3)c1)C2=O |
132,706,466 | *c1ccc(-c2ccc(-c3ccc(-c4ccc(-c5cc(-c6ccccc6)c6cc(Oc7ccc8nc(*)cc(-c9ccccc9)c8c7)ccc6n5)cc4)cc3)cc2)cc1 | null | 0.400168 | null | null | null | *c1ccc(-c2ccc(-c3ccc(-c4ccc(-c5cc(-c6ccccc6)c6cc(Oc7ccc8nc(*)cc(-c9ccccc9)c8c7)ccc6n5)cc4)cc3)cc2)cc1 |
132,725,176 | *C(=O)c1cc2c(cc1Cl)C(=O)N(c1cc(N3C(=O)c4cc(*)c(Cl)cc4C3=O)cc(C(C)(C)C)c1)C2=O | null | 0.41626 | null | null | null | *C(=O)c1cc2c(cc1Cl)C(=O)N(c1cc(N3C(=O)c4cc(*)c(Cl)cc4C3=O)cc(C(C)(C)C)c1)C2=O |
133,123,853 | *CCNC(=O)c1ccc(O*)cc1 | null | 0.329403 | null | null | null | *CCNC(=O)c1ccc(O*)cc1 |
133,124,835 | *C(=O)Oc1ccc(OC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Oc4ccc(N5C(=O)c6ccc(*)cc6C5=O)cc4)cc2)C3=O)c(C(C)(C)C)c1 | null | 0.365285 | null | null | null | *C(=O)Oc1ccc(OC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Oc4ccc(N5C(=O)c6ccc(*)cc6C5=O)cc4)cc2)C3=O)c(C(C)(C)C)c1 |
133,986,624 | *C#Cc1ccc(*)c(SCCCCCCCCCCCC)c1 | 53.416444 | null | null | null | null | *C#Cc1ccc(*)c(SCCCCCCCCCCCC)c1 |
134,240,821 | *c1ccc(-c2ccc3c(c2)C(CCCCCCCC)(CCCCCCCC)c2cc(-c4ccc(N(*)c5ccc(N(c6ccc(C(C)(C)c7ccccc7)cc6)c6ccc(C(C)(C)c7ccccc7)cc6)cc5)cc4)ccc2-3)cc1 | null | 0.422943 | null | null | null | *c1ccc(-c2ccc3c(c2)C(CCCCCCCC)(CCCCCCCC)c2cc(-c4ccc(N(*)c5ccc(N(c6ccc(C(C)(C)c7ccccc7)cc6)c6ccc(C(C)(C)c7ccccc7)cc6)cc5)cc4)ccc2-3)cc1 |
134,957,671 | *OC(=O)C(CC(C)C)NC(=O)CCCCC(=O)NC(CC(C)C)C(=O)OC1COC2C(*)COC12 | null | 0.342452 | null | null | null | *OC(=O)C(CC(C)C)NC(=O)CCCCC(=O)NC(CC(C)C)C(=O)OC1COC2C(*)COC12 |
135,202,428 | *c1ccc(Oc2ccc(C(=O)c3ccc(Oc4ccc(C(=O)c5ccc(Oc6ccc(-c7nc(-c8ccccc8)[nH]c7*)cc6)cc5)cc4)cc3)cc2)cc1 | null | 0.385234 | null | null | null | *c1ccc(Oc2ccc(C(=O)c3ccc(Oc4ccc(C(=O)c5ccc(Oc6ccc(-c7nc(-c8ccccc8)[nH]c7*)cc6)cc5)cc4)cc3)cc2)cc1 |
135,272,498 | *NC(CCC(=O)OCCCCCCCC)C(*)=O | null | 0.36389 | null | null | null | *NC(CCC(=O)OCCCCCCCC)C(*)=O |
135,399,849 | *Oc1ccc(C(c2ccccc2)(c2ccccc2)c2ccc(Oc3ccc(C(=O)Nc4ccc(NC(=O)c5ccc(*)cc5)cc4)cc3)cc2)cc1 | null | 0.374388 | null | null | null | *Oc1ccc(C(c2ccccc2)(c2ccccc2)c2ccc(Oc3ccc(C(=O)Nc4ccc(NC(=O)c5ccc(*)cc5)cc4)cc3)cc2)cc1 |
135,571,738 | *Nc1ccc(C2(c3ccc(N*)cc3)[C@@H]3C[C@H]4C[C@@H](C3)C[C@]2([C@]23C[C@H]5C[C@H](C[C@H](C5)C2)C3)C4)cc1 | null | 0.365959 | null | null | null | *Nc1ccc(C2(c3ccc(N*)cc3)[C@@H]3C[C@H]4C[C@@H](C3)C[C@]2([C@]23C[C@H]5C[C@H](C[C@H](C5)C2)C3)C4)cc1 |
136,037,972 | *Nc1ccc(-c2ccc(Nc3ccc4c(c3)c3cc(*)ccc3n4CC(CC)CCCC)cc2)cc1 | null | 0.391449 | null | null | null | *Nc1ccc(-c2ccc(Nc3ccc4c(c3)c3cc(*)ccc3n4CC(CC)CCCC)cc2)cc1 |
136,482,029 | *c1ccc(Cc2ccc(N3C(=O)c4ccc(OCCN(CCOc5ccc6c(c5)C(=O)N(*)C6=O)c5ccc(C=Cc6ccc([N+](=O)[O-])cc6)cc5)cc4C3=O)cc2)cc1 | null | 0.352586 | null | null | null | *c1ccc(Cc2ccc(N3C(=O)c4ccc(OCCN(CCOc5ccc6c(c5)C(=O)N(*)C6=O)c5ccc(C=Cc6ccc([N+](=O)[O-])cc6)cc5)cc4C3=O)cc2)cc1 |
136,535,007 | *Nc1ccc2c(c1N*)[C@H]1c3ccccc3[C@@H]2c2ccccc21 | null | 0.376385 | null | null | null | *Nc1ccc2c(c1N*)[C@H]1c3ccccc3[C@@H]2c2ccccc21 |
136,564,910 | *CCN(CCOC(=O)Nc1ccc(C)c(NC(=O)O*)c1)c1ccc(C=C2NC(=O)NC2=O)cc1 | null | 0.321706 | null | null | null | *CCN(CCOC(=O)Nc1ccc(C)c(NC(=O)O*)c1)c1ccc(C=C2NC(=O)NC2=O)cc1 |
136,668,087 | *CCCCCCCOC(=O)c1ccc(C(=O)O*)cc1 | null | 0.351689 | null | null | null | *CCCCCCCOC(=O)c1ccc(C(=O)O*)cc1 |
136,676,580 | *Nc1cc(Oc2cccc(OCC)c2)c(N*)c2c1C(=O)c1c(N)c(Oc3cccc(OCC)c3)cc(N)c1C2=O | null | 0.334876 | null | null | null | *Nc1cc(Oc2cccc(OCC)c2)c(N*)c2c1C(=O)c1c(N)c(Oc3cccc(OCC)c3)cc(N)c1C2=O |
137,060,513 | *CC1CCC(COP(=O)(N=Nc2ccc(-c3ccc(N=NP(=O)(O*)OC)cc3)cc2)OC)CC1 | null | 0.361103 | null | null | null | *CC1CCC(COP(=O)(N=Nc2ccc(-c3ccc(N=NP(=O)(O*)OC)cc3)cc2)OC)CC1 |
137,117,611 | *Nc1cc2c(cc1N*)C(C)(C)C(C)(C)C2(C)C | null | 0.359756 | null | null | null | *Nc1cc2c(cc1N*)C(C)(C)C(C)(C)C2(C)C |
137,415,290 | *CC(=O)NCCCCCCNC(=O)COC(=O)CCC(=O)O* | null | 0.314408 | null | null | null | *CC(=O)NCCCCCCNC(=O)COC(=O)CCC(=O)O* |
138,808,143 | *CCOCCOC(=O)CCCC(=O)O* | null | 0.324655 | null | null | null | *CCOCCOC(=O)CCCC(=O)O* |
138,809,640 | *CC(*)OC(=O)c1ccccc1Cl | null | 0.351278 | null | null | null | *CC(*)OC(=O)c1ccccc1Cl |
139,085,360 | *CCCC(*)(C)C(=O)O | null | 0.317209 | 0.1985 | 0.996129 | 14.526073 | *CCCC(*)(C)C(=O)O |
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