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 |
|---|---|---|---|---|---|---|---|
59,233,337 | *c1cc(N2C(=O)c3ccc(Oc4cc5ccccc5cc4Oc4ccc5c(c4)C(=O)N(*)C5=O)cc3C2=O)cc(C(F)(F)F)c1 | null | 0.370413 | null | null | null | *c1cc(N2C(=O)c3ccc(Oc4cc5ccccc5cc4Oc4ccc5c(c4)C(=O)N(*)C5=O)cc3C2=O)cc(C(F)(F)F)c1 |
59,411,967 | *c1ccc(Oc2cc(C(C)(C)C)ccc2Oc2ccc(N3C(=O)c4ccc(-c5ccc6c(c5)C(=O)N(*)C6=O)cc4C3=O)cc2)cc1 | null | 0.378671 | null | null | null | *c1ccc(Oc2cc(C(C)(C)C)ccc2Oc2ccc(N3C(=O)c4ccc(-c5ccc6c(c5)C(=O)N(*)C6=O)cc4C3=O)cc2)cc1 |
59,671,897 | *C(=O)c1ccc2c(c1)C(=O)N(c1ccc(Oc3ccc(C(C)(C)c4ccc(Oc5ccc(N6C(=O)c7ccc(*)cc7C6=O)cc5)cc4)cc3)cc1)C2=O | null | 0.378978 | null | null | null | *C(=O)c1ccc2c(c1)C(=O)N(c1ccc(Oc3ccc(C(C)(C)c4ccc(Oc5ccc(N6C(=O)c7ccc(*)cc7C6=O)cc5)cc4)cc3)cc1)C2=O |
59,967,073 | *Nc1cccc(NC(=O)CCCCC(*)=O)c1 | null | 0.322636 | null | null | null | *Nc1cccc(NC(=O)CCCCC(*)=O)c1 |
60,015,302 | *CCCCOC(=O)OCC1CCC(COC(=O)O*)CC1 | null | 0.337567 | null | null | null | *CCCCOC(=O)OCC1CCC(COC(=O)O*)CC1 |
60,029,399 | *Oc1ccc(Oc2ccc(C(=O)c3ccccc3)c(-c3cc(*)ccc3C(=O)c3ccccc3)c2)cc1 | null | 0.377262 | null | null | null | *Oc1ccc(Oc2ccc(C(=O)c3ccccc3)c(-c3cc(*)ccc3C(=O)c3ccccc3)c2)cc1 |
60,738,401 | *CCC[Si](*)(C)O[Si](C)(C)CCCOc1ccc(C(=O)Oc2ccc(C#N)cc2)cc1 | null | 0.383545 | null | null | null | *CCC[Si](*)(C)O[Si](C)(C)CCCOc1ccc(C(=O)Oc2ccc(C#N)cc2)cc1 |
60,763,059 | *c1ccc(-c2cnc3ccc(S(=O)(=O)c4ccc5ncc(*)nc5c4)cc3n2)cc1 | null | 0.405439 | null | null | null | *c1ccc(-c2cnc3ccc(S(=O)(=O)c4ccc5ncc(*)nc5c4)cc3n2)cc1 |
60,840,755 | *CC(*)c1ccc(OC(C)=O)c(OC)c1 | null | 0.349142 | null | null | null | *CC(*)c1ccc(OC(C)=O)c(OC)c1 |
61,414,691 | *OC(CCC)COC(*)=O | null | 0.351703 | null | null | null | *OC(CCC)COC(*)=O |
61,470,142 | *Oc1ccc(Sc2ccc(Oc3ccc(-c4ccc(-c5ccc(-c6ccc(*)c(C(F)(F)F)c6)cc5)cc4)cc3C(F)(F)F)cc2)cc1 | null | 0.379846 | null | null | null | *Oc1ccc(Sc2ccc(Oc3ccc(-c4ccc(-c5ccc(-c6ccc(*)c(C(F)(F)F)c6)cc5)cc4)cc3C(F)(F)F)cc2)cc1 |
61,636,599 | *Nc1ccc(-c2ccc(N*)c(-c3ccc(C)cc3)c2-c2ccc(C)cc2)cc1 | null | 0.370332 | null | null | null | *Nc1ccc(-c2ccc(N*)c(-c3ccc(C)cc3)c2-c2ccc(C)cc2)cc1 |
61,782,925 | *CC(*)C(=O)OC(OCC)C(F)(F)F | null | 0.353061 | null | null | null | *CC(*)C(=O)OC(OCC)C(F)(F)F |
61,915,107 | *c1ccc2c(c1)C(=O)N(c1cc(C)c(-c3c(C)cc(N4C(=O)c5ccc(C(*)(C(F)(F)F)C(F)(F)F)cc5C4=O)cc3C)c(C)c1)C2=O | null | 0.430747 | null | null | null | *c1ccc2c(c1)C(=O)N(c1cc(C)c(-c3c(C)cc(N4C(=O)c5ccc(C(*)(C(F)(F)F)C(F)(F)F)cc5C4=O)cc3C)c(C)c1)C2=O |
62,163,979 | *C(=O)OCCN(CCOC(=O)c1ccc2c(c1)C(=O)N(c1ccc(N=Nc3ccc(C(C#N)=C(C#N)C#N)cc3)c(N3C(=O)c4ccc(*)cc4C3=O)c1)C2=O)c1ccc(N=Nc2ccc(C(C#N)=C(C#N)C#N)cc2)cc1 | null | 0.37162 | null | null | null | *C(=O)OCCN(CCOC(=O)c1ccc2c(c1)C(=O)N(c1ccc(N=Nc3ccc(C(C#N)=C(C#N)C#N)cc3)c(N3C(=O)c4ccc(*)cc4C3=O)c1)C2=O)c1ccc(N=Nc2ccc(C(C#N)=C(C#N)C#N)cc2)cc1 |
62,269,402 | *Oc1ccc(S(=O)(=O)c2ccc(Oc3c(C)cc(Cc4cc(C)c(*)c(C)c4)cc3C)cc2)cc1 | null | 0.392395 | null | 1.073138 | 20.429383 | *Oc1ccc(S(=O)(=O)c2ccc(Oc3c(C)cc(Cc4cc(C)c(*)c(C)c4)cc3C)cc2)cc1 |
62,619,308 | *CC(*)(C)C(=O)OC(C)(C)C | null | null | 0.1525 | 0.82666 | 12.185356 | *CC(*)(C)C(=O)OC(C)(C)C |
62,619,449 | *Oc1ccc(C(=O)Nc2ccc(C(c3ccc(NC(=O)c4ccc(OC(=O)c5cccc(C(*)=O)c5)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1 | null | 0.347323 | null | null | null | *Oc1ccc(C(=O)Nc2ccc(C(c3ccc(NC(=O)c4ccc(OC(=O)c5cccc(C(*)=O)c5)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1 |
63,090,033 | *CC(*)OC(=O)c1ccc(Cl)cc1 | null | 0.364995 | null | null | null | *CC(*)OC(=O)c1ccc(Cl)cc1 |
63,333,676 | *CCCN(Cc1ccccc1)C(=O)S* | null | 0.368381 | null | null | null | *CCCN(Cc1ccccc1)C(=O)S* |
63,397,318 | *Oc1ccc(Oc2ccc(C(=O)c3ccc(*)cc3)cc2)cc1S(=O)(=O)O | null | 0.36684 | null | null | null | *Oc1ccc(Oc2ccc(C(=O)c3ccc(*)cc3)cc2)cc1S(=O)(=O)O |
63,969,847 | *CCCCCc1nc2cc3sc(*)nc3cc2s1 | 87.363134 | null | null | null | null | *CCCCCc1nc2cc3sc(*)nc3cc2s1 |
64,606,581 | *CC1CCC(*)C1 | 42.359315 | null | 0.335333 | 0.892957 | 21.777944 | *CC1CCC(*)C1 |
64,725,995 | *Nc1c([C@H](C)CC)cc(C2(c3cc([C@H](C)CC)c(N*)c([C@H](C)CC)c3)c3ccccc3-c3ccccc32)cc1[C@H](C)CC | null | 0.411651 | null | null | null | *Nc1c([C@H](C)CC)cc(C2(c3cc([C@H](C)CC)c(N*)c([C@H](C)CC)c3)c3ccccc3-c3ccccc32)cc1[C@H](C)CC |
65,098,291 | *c1ccc(Oc2ccc(Oc3ccc(N4C(=O)c5ccc(Oc6ccccc6Oc6ccc7c(c6)C(=O)N(*)C7=O)cc5C4=O)cc3C(F)(F)F)cc2)c(C(F)(F)F)c1 | null | 0.36614 | null | null | null | *c1ccc(Oc2ccc(Oc3ccc(N4C(=O)c5ccc(Oc6ccccc6Oc6ccc7c(c6)C(=O)N(*)C7=O)cc5C4=O)cc3C(F)(F)F)cc2)c(C(F)(F)F)c1 |
66,059,501 | *Oc1cccc2ccc(Oc3ccc(NC(=O)c4ccc(Oc5ccccc5Oc5ccc(C(=O)Nc6ccc(*)cc6)cc5)cc4)cc3)cc12 | null | 0.357996 | null | null | null | *Oc1cccc2ccc(Oc3ccc(NC(=O)c4ccc(Oc5ccccc5Oc5ccc(C(=O)Nc6ccc(*)cc6)cc5)cc4)cc3)cc12 |
66,287,866 | *Oc1ccc(C(c2ccccc2)c2ccc(OC(*)=S)cc2)cc1 | null | 0.367964 | null | null | null | *Oc1ccc(C(c2ccccc2)c2ccc(OC(*)=S)cc2)cc1 |
66,714,118 | *c1ccc(Oc2ccc(Oc3ccc(N4C(=O)c5ccc(Oc6cccc7c6C(=O)N(*)C7=O)cc5C4=O)cc3)cc2)cc1 | null | 0.368754 | null | null | null | *c1ccc(Oc2ccc(Oc3ccc(N4C(=O)c5ccc(Oc6cccc7c6C(=O)N(*)C7=O)cc5C4=O)cc3)cc2)cc1 |
66,764,672 | *C=CC1CC(*)C(C#N)(C[Si](C)(C)O[Si](C)(C)C)C1 | null | 0.432833 | null | null | null | *C=CC1CC(*)C(C#N)(C[Si](C)(C)O[Si](C)(C)C)C1 |
66,797,597 | *Nc1ccc(-c2ccc(C(=Cc3ccccc3)c3ccc(-c4ccc(N*)cc4)cc3)cc2)cc1 | null | 0.366342 | null | null | null | *Nc1ccc(-c2ccc(C(=Cc3ccccc3)c3ccc(-c4ccc(N*)cc4)cc3)cc2)cc1 |
67,251,636 | *OC(=O)C(C)NC(=O)CCCCCCCCCCC(=O)NC(C)C(=O)OC1COC2C(*)COC12 | null | 0.342103 | null | null | null | *OC(=O)C(C)NC(=O)CCCCCCCCCCC(=O)NC(C)C(=O)OC1COC2C(*)COC12 |
67,510,171 | *C=C(*)c1c(F)c(F)c(CCCC)c(F)c1F | null | 0.41252 | null | null | null | *C=C(*)c1c(F)c(F)c(CCCC)c(F)c1F |
67,637,672 | *C=CC1CC(*)C2C(=O)N(c3ccccc3Cl)C(=O)C12 | null | 0.391492 | null | null | null | *C=CC1CC(*)C2C(=O)N(c3ccccc3Cl)C(=O)C12 |
67,701,587 | *Oc1ccc(C(CC)(c2ccccc2)c2ccc(OC(=O)CCCCCCCCC(*)=O)cc2)cc1 | null | 0.361764 | null | null | null | *Oc1ccc(C(CC)(c2ccccc2)c2ccc(OC(=O)CCCCCCCCC(*)=O)cc2)cc1 |
67,919,894 | *Oc1ccc(S(=O)(=O)c2ccc(Oc3ccc(C(C)(c4ccccc4)c4ccc(*)cc4)cc3)cc2)cc1 | null | 0.378446 | null | 1.144331 | 21.534705 | *Oc1ccc(S(=O)(=O)c2ccc(Oc3ccc(C(C)(c4ccccc4)c4ccc(*)cc4)cc3)cc2)cc1 |
68,067,670 | *Nc1ccc(C2(c3ccc(NC(=O)c4ccc(-c5ccc(C(*)=O)c(C)c5)cc4C)cc3)c3ccccc3-c3ccccc32)cc1 | null | 0.380085 | null | null | null | *Nc1ccc(C2(c3ccc(NC(=O)c4ccc(-c5ccc(C(*)=O)c(C)c5)cc4C)cc3)c3ccccc3-c3ccccc32)cc1 |
68,287,641 | *Nc1ccc(-c2ccc(N*)c(-c3ccccc3-c3cccc4ccccc34)c2-c2ccccc2-c2cccc3ccccc23)cc1 | null | 0.368143 | null | null | null | *Nc1ccc(-c2ccc(N*)c(-c3ccccc3-c3cccc4ccccc34)c2-c2ccccc2-c2cccc3ccccc23)cc1 |
68,342,514 | *CC(*)(C)C(=O)OCCN(C)c1ccc(C=Cc2ccc([N+](=O)[O-])cc2)cc1 | null | 0.35608 | null | null | null | *CC(*)(C)C(=O)OCCN(C)c1ccc(C=Cc2ccc([N+](=O)[O-])cc2)cc1 |
68,581,387 | *CCCCc1nc(-c2ccc(-c3csc(*)n3)cc2)cs1 | 110.518892 | null | null | null | null | *CCCCc1nc(-c2ccc(-c3csc(*)n3)cc2)cs1 |
68,792,546 | *CCCCCCCCCCC(=O)NCCCCCCNC(=O)CCCCO* | null | null | 0.3565 | 0.939636 | 24.657084 | *CCCCCCCCCCC(=O)NCCCCCCNC(=O)CCCCO* |
68,905,066 | *Nc1ccc(CC(C)(C)NC(=O)c2ccc(C(*)=O)cc2)cc1 | null | 0.349498 | null | null | null | *Nc1ccc(CC(C)(C)NC(=O)c2ccc(C(*)=O)cc2)cc1 |
69,087,168 | *Nc1ccc(-c2cccc(C[C@@H](C)c3ccc(N*)cc3)c2)cc1 | null | 0.350013 | null | null | null | *Nc1ccc(-c2cccc(C[C@@H](C)c3ccc(N*)cc3)c2)cc1 |
69,121,777 | *CC(O)COc1ccc(C(C)(C)c2ccc(OCC(O)COc3ccc(C(=O)Nc4ccc(O*)cc4)cc3)cc2)cc1 | null | 0.341234 | null | null | null | *CC(O)COc1ccc(C(C)(C)c2ccc(OCC(O)COc3ccc(C(=O)Nc4ccc(O*)cc4)cc3)cc2)cc1 |
69,694,252 | *CCOC(=O)CCCCCC(=O)O* | null | 0.334404 | null | null | null | *CCOC(=O)CCCCCC(=O)O* |
70,273,581 | *Oc1ccc(OC(=O)c2ccc(C(*)=O)cc2)cc1-c1ccccc1 | 65.885879 | null | null | null | null | *Oc1ccc(OC(=O)c2ccc(C(*)=O)cc2)cc1-c1ccccc1 |
70,329,705 | *CC(COC(F)(C(F)(F)F)C(F)(F)F)O* | null | 0.335031 | null | null | null | *CC(COC(F)(C(F)(F)F)C(F)(F)F)O* |
70,414,190 | *Oc1ccc(CC(NC(=O)CCc2ccc(OC(=O)CCCCC(*)=O)cc2)C(=O)OC(C)CC)cc1 | null | 0.345082 | null | null | null | *Oc1ccc(CC(NC(=O)CCc2ccc(OC(=O)CCCCC(*)=O)cc2)C(=O)OC(C)CC)cc1 |
71,102,106 | */C=C/c1ccc(*)cc1 | 43.393077 | null | null | 1.006135 | 25.251878 | */C=C/c1ccc(*)cc1 |
71,135,797 | *CCCCCCN1C(=O)c2ccc(C(=O)Oc3ccc(-c4ccc(OC(=O)c5ccc6c(c5)C(=O)N(*)C6=O)cc4)cc3)cc2C1=O | null | 0.34205 | null | null | null | *CCCCCCN1C(=O)c2ccc(C(=O)Oc3ccc(-c4ccc(OC(=O)c5ccc6c(c5)C(=O)N(*)C6=O)cc4)cc3)cc2C1=O |
71,203,158 | *Oc1ccc(C2(c3ccc(OC(=O)CCCCCCCC(*)=O)cc3)c3ccccc3-c3ccccc32)cc1 | null | 0.362569 | null | null | null | *Oc1ccc(C2(c3ccc(OC(=O)CCCCCCCC(*)=O)cc3)c3ccccc3-c3ccccc32)cc1 |
71,861,682 | *C(=O)c1ccc2c(c1)C(=O)N(c1ccc(Cc3ccc(C(=O)c4cccc(N5C(=O)c6ccc(*)cc6C5=O)c4)cc3)cc1)C2=O | null | 0.367677 | null | null | null | *C(=O)c1ccc2c(c1)C(=O)N(c1ccc(Cc3ccc(C(=O)c4cccc(N5C(=O)c6ccc(*)cc6C5=O)c4)cc3)cc1)C2=O |
72,083,210 | *Oc1ccc(CC(NC(=O)CCc2ccc(OC(=O)COCC(*)=O)cc2)C(=O)OC(C)CC)cc1 | null | 0.341417 | null | null | null | *Oc1ccc(CC(NC(=O)CCc2ccc(OC(=O)COCC(*)=O)cc2)C(=O)OC(C)CC)cc1 |
72,192,148 | *C(=O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)c(N3C(=O)c4ccc(*)cc4C3=O)c1)C2=O | null | 0.385385 | null | null | null | *C(=O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)c(N3C(=O)c4ccc(*)cc4C3=O)c1)C2=O |
72,343,609 | *c1ccc(C(=O)NCCCCCCNC(=O)c2ccc(-c3nc4ccccc4nc3*)cc2)cc1 | null | 0.36005 | null | null | null | *c1ccc(C(=O)NCCCCCCNC(=O)c2ccc(-c3nc4ccccc4nc3*)cc2)cc1 |
72,459,734 | *OC1C(COCO)OC(*)C(O)C1O | null | 0.295308 | null | null | null | *OC1C(COCO)OC(*)C(O)C1O |
72,780,876 | *Oc1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(Oc4ccc(C5(c6ccc(*)cc6)CC6CCC5C6)cc4)cc3)cc2)cc1 | null | 0.366663 | null | null | null | *Oc1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(Oc4ccc(C5(c6ccc(*)cc6)CC6CCC5C6)cc4)cc3)cc2)cc1 |
73,164,224 | *Nc1cc(N*)c(O)cc1O | null | 0.302776 | null | null | null | *Nc1cc(N*)c(O)cc1O |
73,437,424 | *c1ccc(Sc2ccc(S(*)(=O)=O)cc2)cc1 | null | 0.383938 | null | null | null | *c1ccc(Sc2ccc(S(*)(=O)=O)cc2)cc1 |
73,489,735 | *CCN(*)C(=O)c1c(F)c(F)c(F)c(F)c1F | null | 0.336734 | null | null | null | *CCN(*)C(=O)c1c(F)c(F)c(F)c(F)c1F |
74,066,581 | *Oc1ccc2ccc(OC(=O)c3ccc(Oc4ccc(C(*)=O)cc4)cc3)cc2c1 | null | 0.348648 | null | null | null | *Oc1ccc2ccc(OC(=O)c3ccc(Oc4ccc(C(*)=O)cc4)cc3)cc2c1 |
74,313,131 | *OC(COC(=O)c1cccc(-c2ccc(C(*)=O)cc2)c1)COc1ccc(N=Nc2ccc(C#N)cc2)cc1 | null | 0.357652 | null | null | null | *OC(COC(=O)c1cccc(-c2ccc(C(*)=O)cc2)c1)COc1ccc(N=Nc2ccc(C#N)cc2)cc1 |
74,688,893 | *CC(*)(CC(=O)OCCCCC)C(=O)OCCCCC | null | 0.3805 | 0.215 | 0.955743 | 10.246355 | *CC(*)(CC(=O)OCCCCC)C(=O)OCCCCC |
74,865,291 | *OC(=O)OCCOCCOC(=O)OC1COC2C(*)COC12 | null | 0.316032 | null | null | null | *OC(=O)OCCOCCOC(=O)OC1COC2C(*)COC12 |
75,135,470 | *CC(*)(C)C(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(N=Nc3ccc(C#N)cc3)c3ccccc23)cc1 | null | 0.358269 | null | null | null | *CC(*)(C)C(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(N=Nc3ccc(C#N)cc3)c3ccccc23)cc1 |
75,252,869 | *O[Si](*)(C)CCCCCCn1c2ccccc2c2ccccc21 | null | 0.375694 | null | null | null | *O[Si](*)(C)CCCCCCn1c2ccccc2c2ccccc21 |
75,381,552 | *c1ccc(Oc2ccc(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)cc1 | null | 0.409783 | null | null | null | *c1ccc(Oc2ccc(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)cc1 |
75,443,529 | *CCCCCCCOc1ccc(C=C(C)c2ccc(O*)cc2)cc1 | 36.76977 | null | null | null | null | *CCCCCCCOc1ccc(C=C(C)c2ccc(O*)cc2)cc1 |
75,466,481 | *Nc1c(N*)c2cccc3ccc4cccc1c4c32 | null | 0.342022 | null | null | null | *Nc1c(N*)c2cccc3ccc4cccc1c4c32 |
75,536,580 | *Oc1ccc(NC(=O)c2ccc(S(=O)(=O)c3ccc(C(=O)Nc4ccc(Oc5ccc(C6(c7ccc(*)cc7)C7CC8CC(C7)CC6C8)cc5)cc4)cc3)cc2)cc1 | null | 0.368574 | null | null | null | *Oc1ccc(NC(=O)c2ccc(S(=O)(=O)c3ccc(C(=O)Nc4ccc(Oc5ccc(C6(c7ccc(*)cc7)C7CC8CC(C7)CC6C8)cc5)cc4)cc3)cc2)cc1 |
75,538,162 | *Nc1ccc([C@H]2SC=C(c3ccccc3)[C@@]2(c2ccccc2)c2ccc(N*)cc2)cc1 | null | 0.363607 | null | null | null | *Nc1ccc([C@H]2SC=C(c3ccccc3)[C@@]2(c2ccccc2)c2ccc(N*)cc2)cc1 |
75,851,204 | *C[Si](*)(CCCCCC)CCCCCC | null | 0.406626 | null | null | null | *C[Si](*)(CCCCCC)CCCCCC |
76,090,504 | *CC(*)OC(=O)C(Cl)(Cl)Cl | null | 0.355152 | null | null | null | *CC(*)OC(=O)C(Cl)(Cl)Cl |
76,415,472 | *Oc1ccc2cc(Oc3ccc(C(=O)c4ccc(*)cc4)cc3)ccc2c1 | null | 0.376303 | null | null | null | *Oc1ccc2cc(Oc3ccc(C(=O)c4ccc(*)cc4)cc3)ccc2c1 |
76,724,169 | *CCCC=C(*)c1ccc(OC)cc1 | null | 0.377557 | null | null | null | *CCCC=C(*)c1ccc(OC)cc1 |
76,990,549 | *Oc1ccc(CC(NC(=O)CCc2ccc(OC(=O)CCCCCCCCC(*)=O)cc2)C(=O)OCCOCCOCC)cc1 | null | 0.350644 | null | null | null | *Oc1ccc(CC(NC(=O)CCc2ccc(OC(=O)CCCCCCCCC(*)=O)cc2)C(=O)OCCOCCOCC)cc1 |
77,456,502 | *c1ccc(-c2nc3cc(S(=O)(=O)c4ccc5nc(-c6ccccc6)c(-c6ccc(N7C(=O)C8OC9C(=O)N(*)C(=O)C9C8C7=O)cc6)nc5c4)ccc3nc2-c2ccccc2)cc1 | 373.476202 | null | null | null | null | *c1ccc(-c2nc3cc(S(=O)(=O)c4ccc5nc(-c6ccccc6)c(-c6ccc(N7C(=O)C8OC9C(=O)N(*)C(=O)C9C8C7=O)cc6)nc5c4)ccc3nc2-c2ccccc2)cc1 |
79,415,769 | *CCOC(=O)N(C)c1ccc(C)c(N(C)C(=O)O*)c1 | 42.466915 | null | null | null | null | *CCOC(=O)N(C)c1ccc(C)c(N(C)C(=O)O*)c1 |
79,940,149 | *NCCCCCCNc1nc(*)nc(-c2ccccc2)n1 | null | 0.390251 | null | null | null | *NCCCCCCNc1nc(*)nc(-c2ccccc2)n1 |
80,116,442 | *CCOC(=O)CCCCCCCCC(=O)OCCOC(=O)c1ccc(C(=O)O*)cc1 | null | 0.340433 | null | null | null | *CCOC(=O)CCCCCCCCC(=O)OCCOC(=O)c1ccc(C(=O)O*)cc1 |
80,376,161 | *Oc1ccc(Oc2ccc(C(=O)c3ccc(C(=O)c4ccc(*)cc4)cc3)cc2)cc1-c1ccc(S(=O)(=O)O)cc1 | null | 0.372471 | null | null | null | *Oc1ccc(Oc2ccc(C(=O)c3ccc(C(=O)c4ccc(*)cc4)cc3)cc2)cc1-c1ccc(S(=O)(=O)O)cc1 |
80,487,296 | *C=Cc1c(OC(=O)c2ccc(C(=O)Oc3cccc4ccc(*)nc34)cc2)ccc2ccccc12 | null | 0.361325 | null | null | null | *C=Cc1c(OC(=O)c2ccc(C(=O)Oc3cccc4ccc(*)nc34)cc2)ccc2ccccc12 |
80,883,741 | *NC(C#N)=C(C#N)NC(=O)c1ccc(C(*)=O)cc1 | null | 0.342318 | null | null | null | *NC(C#N)=C(C#N)NC(=O)c1ccc(C(*)=O)cc1 |
80,922,127 | *Nc1ccc(C2(c3ccc(N*)cc3)[C@H]3C[C@@H](C)C[C@@H]2C[C@@H](C)C3)cc1 | null | 0.375522 | null | null | null | *Nc1ccc(C2(c3ccc(N*)cc3)[C@H]3C[C@@H](C)C[C@@H]2C[C@@H](C)C3)cc1 |
80,929,895 | *CC(O)COc1ccc(C(C)(C)c2ccc(OCC(O)CN3CCN(*)CC3)cc2)cc1 | null | 0.351303 | null | null | null | *CC(O)COc1ccc(C(C)(C)c2ccc(OCC(O)CN3CCN(*)CC3)cc2)cc1 |
81,065,395 | *Nc1ccc(C2(c3ccc(N*)cc3)CCCCCCC2)cc1 | null | 0.354065 | null | null | null | *Nc1ccc(C2(c3ccc(N*)cc3)CCCCCCC2)cc1 |
81,137,216 | *CCCCCCCCNC(=O)CCCCCCCCCCCCCCCCCCCCC(=O)N* | null | 0.379133 | 0.425 | 0.889144 | 23.852834 | *CCCCCCCCNC(=O)CCCCCCCCCCCCCCCCCCCCC(=O)N* |
81,531,670 | *CCCC1CCN(SC(=O)OCCCCOC(=O)SN2CCC(*)CC2)CC1 | -6.032415 | null | null | null | null | *CCCC1CCN(SC(=O)OCCCCOC(=O)SN2CCC(*)CC2)CC1 |
81,725,470 | */C=C/c1cc(OCC(CC)CCCC)c(*)cc1-c1ccc(N(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1 | null | null | 0.242 | 0.969832 | 13.497796 | */C=C/c1cc(OCC(CC)CCCC)c(*)cc1-c1ccc(N(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1 |
82,529,518 | *NC1=CC[C@@H](C(c2ccc(N)cc2)(c2ccc(N*)cc2)c2ccc(N)cc2C)C=C1 | null | 0.371442 | null | null | null | *NC1=CC[C@@H](C(c2ccc(N)cc2)(c2ccc(N*)cc2)c2ccc(N)cc2C)C=C1 |
82,633,177 | *C1Cc2ccccc2C1* | null | 0.426989 | 0.13 | 0.889252 | 12.772902 | *C1Cc2ccccc2C1* |
82,784,880 | *CC(*)C(=O)Oc1ccc(C(=O)OC)cc1 | null | 0.330845 | null | null | null | *CC(*)C(=O)Oc1ccc(C(=O)OC)cc1 |
82,911,538 | *Nc1ccc(-c2ccc3c(c2-c2ccc(N*)cc2)Cc2ccccc2-3)cc1 | null | 0.357933 | null | null | null | *Nc1ccc(-c2ccc3c(c2-c2ccc(N*)cc2)Cc2ccccc2-3)cc1 |
82,950,702 | *CCCCOC(=O)c1ccc2cc(C(=O)O*)ccc2c1 | null | 0.344436 | null | null | null | *CCCCOC(=O)c1ccc2cc(C(=O)O*)ccc2c1 |
82,977,315 | *CCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCC(=O)O* | null | null | 0.507 | 0.895227 | 20.577508 | *CCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCC(=O)O* |
83,711,501 | *NCCCCCCN* | null | 0.328363 | null | null | null | *NCCCCCCN* |
83,752,896 | *CC(*)c1cccc(Br)c1 | null | 0.42093 | null | null | null | *CC(*)c1cccc(Br)c1 |
83,890,516 | *CC(*)c1ccc(COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1 | null | 0.358534 | null | null | null | *CC(*)c1ccc(COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1 |
84,000,426 | *c1ccc(C(c2ccc(-c3nc4ccc(-c5ccc6nc(*)[nH]c6c5)cc4[nH]3)cc2)(C(F)(F)F)C(F)(F)F)cc1 | null | 0.422929 | null | null | null | *c1ccc(C(c2ccc(-c3nc4ccc(-c5ccc6nc(*)[nH]c6c5)cc4[nH]3)cc2)(C(F)(F)F)C(F)(F)F)cc1 |
84,183,521 | *Nc1ccc([C@H](CCC)c2ccc(C(CCCC)c3ccc([C@@H](CCC)c4ccc(N*)cc4)cc3)cc2)cc1 | null | 0.369242 | null | null | null | *Nc1ccc([C@H](CCC)c2ccc(C(CCCC)c3ccc([C@@H](CCC)c4ccc(N*)cc4)cc3)cc2)cc1 |
84,553,861 | *CC(*)[Si](C)(C)C | null | 0.413305 | null | null | null | *CC(*)[Si](C)(C)C |
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