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 |
|---|---|---|---|---|---|---|---|
84,753,546 | *c1ccc(Oc2cccc(Oc3ccc(N4C(=O)c5ccc(Oc6ccc(Sc7ccc(Oc8ccc9c(c8)C(=O)N(*)C9=O)cc7)cc6)cc5C4=O)cc3)c2)cc1 | null | 0.36216 | null | null | null | *c1ccc(Oc2cccc(Oc3ccc(N4C(=O)c5ccc(Oc6ccc(Sc7ccc(Oc8ccc9c(c8)C(=O)N(*)C9=O)cc7)cc6)cc5C4=O)cc3)c2)cc1 |
85,350,789 | *O[Si](*)(CCCOCCOC)CCCOCCOC | null | 0.375139 | null | null | null | *O[Si](*)(CCCOCCOC)CCCOCCOC |
85,512,320 | *c1ccc(Oc2cccc(N3C(=O)c4ccc(Oc5cc6ccccc6cc5Oc5ccc6c(c5)C(=O)N(*)C6=O)cc4C3=O)c2)cc1 | null | 0.365223 | null | null | null | *c1ccc(Oc2cccc(N3C(=O)c4ccc(Oc5cc6ccccc6cc5Oc5ccc6c(c5)C(=O)N(*)C6=O)cc4C3=O)c2)cc1 |
86,043,004 | *c1ccc2c(c1)Sc1cc(-c3ccc(-c4ccc(*)s4)s3)ccc1N2CCCCCC | null | 0.484998 | null | null | null | *c1ccc2c(c1)Sc1cc(-c3ccc(-c4ccc(*)s4)s3)ccc1N2CCCCCC |
86,169,021 | *Nc1ccc(Cc2ccc(C3(c4ccc(Cc5ccc(N*)cc5)cc4)CCC(CC[C@H]4CC[C@H](CCCC)CC4)CC3)cc2)cc1 | null | 0.364816 | null | null | null | *Nc1ccc(Cc2ccc(C3(c4ccc(Cc5ccc(N*)cc5)cc4)CCC(CC[C@H]4CC[C@H](CCCC)CC4)CC3)cc2)cc1 |
86,465,615 | *C1C(=O)OC(=O)C1C1C2CC(C(=O)OCCOCC)C(C2)C1* | null | 0.325099 | null | null | null | *C1C(=O)OC(=O)C1C1C2CC(C(=O)OCCOCC)C(C2)C1* |
86,721,128 | *c1ccc(C(C#N)(C(=O)OCCCC)C(*)(C#N)C(=O)OCCCC)cc1 | null | 0.393562 | null | null | null | *c1ccc(C(C#N)(C(=O)OCCCC)C(*)(C#N)C(=O)OCCCC)cc1 |
86,909,617 | *Nc1ccc2c(c1)C1(c3ccccc3-2)c2ccccc2-c2ccc(N*)cc21 | null | 0.376437 | null | null | null | *Nc1ccc2c(c1)C1(c3ccccc3-2)c2ccccc2-c2ccc(N*)cc21 |
86,993,682 | *Oc1cccc2c(OC3(F)C(*)(F)C(F)(F)C3(F)F)cccc12 | null | 0.343663 | null | null | null | *Oc1cccc2c(OC3(F)C(*)(F)C(F)(F)C3(F)F)cccc12 |
87,338,341 | *CCCCCCCCOc1cccc(NC(=O)c2cccc(C(=O)Nc3cccc(O*)c3)c2)c1 | null | 0.351451 | null | null | null | *CCCCCCCCOc1cccc(NC(=O)c2cccc(C(=O)Nc3cccc(O*)c3)c2)c1 |
87,721,068 | *CC#CCOC(=O)NCCCCCCNC(=O)O* | null | 0.34309 | null | null | null | *CC#CCOC(=O)NCCCCCCNC(=O)O* |
88,136,935 | *C=CC1CC(*)C2C(=O)N(c3ccccc3C)C(=O)C12 | null | 0.362536 | null | null | null | *C=CC1CC(*)C2C(=O)N(c3ccccc3C)C(=O)C12 |
88,832,421 | *CCCC(Cl)C(*)Cl | null | 0.385839 | null | null | null | *CCCC(Cl)C(*)Cl |
89,077,090 | *Cc1ccc(CN(CC)C(=O)CCCCCCCCCCCCCCCCC(=O)N(*)CC)cc1 | 4.279694 | null | null | null | null | *Cc1ccc(CN(CC)C(=O)CCCCCCCCCCCCCCCCC(=O)N(*)CC)cc1 |
89,099,554 | *CC(*)(CC(=O)OCCc1ccccc1)C(=O)OCCc1ccccc1 | null | 0.352651 | 0.199 | 1.092736 | 10.746098 | *CC(*)(CC(=O)OCCc1ccccc1)C(=O)OCCc1ccccc1 |
89,164,117 | *c1ccc(Oc2cccc(Oc3ccc(N4C(=O)c5cccc(Oc6ccc(Sc7ccc(Oc8cccc9c8C(=O)N(*)C9=O)cc7)cc6)c5C4=O)cc3)c2)cc1 | null | 0.364055 | null | null | null | *c1ccc(Oc2cccc(Oc3ccc(N4C(=O)c5cccc(Oc6ccc(Sc7ccc(Oc8cccc9c8C(=O)N(*)C9=O)cc7)cc6)c5C4=O)cc3)c2)cc1 |
89,377,326 | *Nc1ccc(-c2ccc(N*)c(-c3ccccc3)c2-c2cccc3ccccc23)cc1 | null | 0.36499 | null | null | null | *Nc1ccc(-c2ccc(N*)c(-c3ccccc3)c2-c2cccc3ccccc23)cc1 |
89,692,209 | *c1ccc(Oc2ccc(-c3ccc(Oc4ccc(N5C(=O)c6ccc(Oc7cccc(Oc8ccc9c(c8)C(=O)N(*)C9=O)c7)cc6C5=O)cc4)cc3)cc2)cc1 | null | 0.36204 | null | null | null | *c1ccc(Oc2ccc(-c3ccc(Oc4ccc(N5C(=O)c6ccc(Oc7cccc(Oc8ccc9c(c8)C(=O)N(*)C9=O)c7)cc6C5=O)cc4)cc3)cc2)cc1 |
90,074,942 | *Oc1ccc(OC(=O)c2ccc(OCCCCCCOc3ccc(C(*)=O)cc3)cc2)cc1S(=O)(=O)c1ccccc1 | null | 0.351885 | null | null | null | *Oc1ccc(OC(=O)c2ccc(OCCCCCCOc3ccc(C(*)=O)cc3)cc2)cc1S(=O)(=O)c1ccccc1 |
90,183,382 | *CC(*)C(=O)OC12CC3CC(CC(C3)C1)C2 | null | 0.380439 | null | null | null | *CC(*)C(=O)OC12CC3CC(CC(C3)C1)C2 |
90,208,491 | *Oc1ccc(NC(=O)c2cc(C(=O)Nc3ccc(*)cc3)cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c2)cc1 | null | 0.337851 | null | null | null | *Oc1ccc(NC(=O)c2cc(C(=O)Nc3ccc(*)cc3)cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c2)cc1 |
90,217,162 | *CC(OC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(COC(=O)O*)OC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C | null | 0.353157 | null | null | null | *CC(OC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(COC(=O)O*)OC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C |
90,460,674 | *c1cccc(OCCCCCOc2cccc(N3C(=O)c4ccc(-c5ccc6c(c5)C(=O)N(*)C6=O)cc4C3=O)c2)c1 | null | 0.346287 | null | null | null | *c1cccc(OCCCCCOc2cccc(N3C(=O)c4ccc(-c5ccc6c(c5)C(=O)N(*)C6=O)cc4C3=O)c2)c1 |
90,954,727 | *ON(C(F)(F)F)C(F)(Cl)C(*)(F)F | null | 0.319681 | null | null | null | *ON(C(F)(F)F)C(F)(Cl)C(*)(F)F |
91,029,862 | *c1ccc(Oc2ccc(-c3cc(-c4cccc(-c5cc(*)c6ccccc6n5)c4)nc4ccccc34)cc2)cc1 | null | 0.401995 | null | null | null | *c1ccc(Oc2ccc(-c3cc(-c4cccc(-c5cc(*)c6ccccc6n5)c4)nc4ccccc34)cc2)cc1 |
91,669,068 | *Oc1ccc(Nc2ccc(S(=O)(=O)c3ccc(Nc4ccc(Oc5ccc(C(C)(C)c6ccc(*)cc6)cc5)cc4)cc3)cc2)cc1 | null | 0.385349 | null | null | null | *Oc1ccc(Nc2ccc(S(=O)(=O)c3ccc(Nc4ccc(Oc5ccc(C(C)(C)c6ccc(*)cc6)cc5)cc4)cc3)cc2)cc1 |
91,718,962 | *OC(CCC)CCC(C(*)=O)C1OCCCO1 | null | 0.361773 | null | null | null | *OC(CCC)CCC(C(*)=O)C1OCCCO1 |
91,927,958 | *CC(*)(C)C(=O)OCCCN(C)c1ccc(N(C)C)cc1 | null | 0.364638 | null | null | null | *CC(*)(C)C(=O)OCCCN(C)c1ccc(N(C)C)cc1 |
92,209,780 | *CC(CCCCCCCCCCCCCCCC)C1C(=O)N(CCCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)C1* | null | 0.356191 | null | null | null | *CC(CCCCCCCCCCCCCCCC)C1C(=O)N(CCCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)C1* |
92,330,874 | *Oc1ccc(Cc2ccc(OC(=O)c3cc(OCCCCC)cc(C(*)=O)c3)cc2)cc1 | null | 0.36139 | null | null | null | *Oc1ccc(Cc2ccc(OC(=O)c3cc(OCCCCC)cc(C(*)=O)c3)cc2)cc1 |
92,595,615 | *CC(*)C(=O)OCCCCCCOC(=O)c1ccc(OC(=O)c2ccc(C#N)cc2)cc1 | null | 0.350017 | null | null | null | *CC(*)C(=O)OCCCCCCOC(=O)c1ccc(OC(=O)c2ccc(C#N)cc2)cc1 |
92,619,090 | *CC(*)C(=O)Oc1ccc(C)cc1 | null | 0.360943 | 0.193 | 1.051609 | 13.57528 | *CC(*)C(=O)Oc1ccc(C)cc1 |
92,814,383 | *CCCCCCCCCCCCCCCCCCCCCC(=O)N* | null | null | 0.4325 | 0.866351 | 21.864114 | *CCCCCCCCCCCCCCCCCCCCCC(=O)N* |
92,922,401 | *c1ccc2c(c1)C(=O)N(c1ccc(C(=O)Nc3ccc(C(c4ccc(NC(=O)c5ccc(N6C(=O)c7ccc(C(*)(C(F)(F)F)C(F)(F)F)cc7C6=O)c(C)c5)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc1C)C2=O | null | 0.368703 | null | null | null | *c1ccc2c(c1)C(=O)N(c1ccc(C(=O)Nc3ccc(C(c4ccc(NC(=O)c5ccc(N6C(=O)c7ccc(C(*)(C(F)(F)F)C(F)(F)F)cc7C6=O)c(C)c5)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc1C)C2=O |
92,946,122 | *C(=O)Nc1ccc(Oc2ccc(NC(=O)c3ccc4c(c3)C(=O)N(c3ccc(Oc5ccc(N6C(=O)c7ccc(*)cc7C6=O)cc5-c5ccccc5)c(-c5ccccc5)c3)C4=O)cc2)cc1 | null | 0.366007 | null | null | null | *C(=O)Nc1ccc(Oc2ccc(NC(=O)c3ccc4c(c3)C(=O)N(c3ccc(Oc5ccc(N6C(=O)c7ccc(*)cc7C6=O)cc5-c5ccccc5)c(-c5ccccc5)c3)C4=O)cc2)cc1 |
93,073,928 | *Nc1ccc(-c2c(-c3ccc(N*)c(-c4ccc(N)cc4)c3-c3ccc(N)cc3)ccc(N)c2-c2ccc(N)cc2)cc1 | null | 0.354471 | null | null | null | *Nc1ccc(-c2c(-c3ccc(N*)c(-c4ccc(N)cc4)c3-c3ccc(N)cc3)ccc(N)c2-c2ccc(N)cc2)cc1 |
93,319,116 | *COCOc1ccc(C(=O)OC(=O)c2ccc(O*)cc2)cc1 | null | 0.323477 | null | null | null | *COCOc1ccc(C(=O)OC(=O)c2ccc(O*)cc2)cc1 |
93,467,042 | *Nc1ccc(/C=C/c2ccccc2)c(/C=C/c2ccccc2)c1N* | null | 0.351767 | null | null | null | *Nc1ccc(/C=C/c2ccccc2)c(/C=C/c2ccccc2)c1N* |
94,248,723 | *CC(*)C(=O)OCCCOC | null | 0.34969 | null | null | null | *CC(*)C(=O)OCCCOC |
94,344,742 | *c1ccc(Oc2ccc(C(=O)c3ccc(Oc4ccc(-c5nnc(*)c6c(-c7ccccc7)c(-c7ccc8ccccc8c7)c(-c7ccc8ccccc8c7)c(-c7ccccc7)c56)cc4)cc3)cc2)cc1 | null | 0.39743 | null | null | null | *c1ccc(Oc2ccc(C(=O)c3ccc(Oc4ccc(-c5nnc(*)c6c(-c7ccccc7)c(-c7ccc8ccccc8c7)c(-c7ccc8ccccc8c7)c(-c7ccccc7)c56)cc4)cc3)cc2)cc1 |
94,543,909 | *CC(CCCCCCOc1ccc(N=Nc2ccc(Br)cc2)cc1)COC(=O)CCCCC(=O)O* | null | 0.37066 | null | null | null | *CC(CCCCCCOc1ccc(N=Nc2ccc(Br)cc2)cc1)COC(=O)CCCCC(=O)O* |
95,310,452 | *CC(*)c1ccccc1C(=O)OCC | null | 0.363042 | 0.181667 | null | null | *CC(*)c1ccccc1C(=O)OCC |
95,396,471 | *c1ccc2c(c1)C(CCCCCC)(CCCCCC)c1cc(*)ccc1-2 | null | 0.426646 | null | null | null | *c1ccc2c(c1)C(CCCCCC)(CCCCCC)c1cc(*)ccc1-2 |
95,579,704 | *Nc1cc(C(c2ccccc2)([C@@H]2C[C@@H](C)CC[C@H]2C(C)C)[C@@H]2C[C@@H](C)CC[C@H]2C(C)C)c(CC)c(CC)c1N* | null | 0.391468 | null | null | null | *Nc1cc(C(c2ccccc2)([C@@H]2C[C@@H](C)CC[C@H]2C(C)C)[C@@H]2C[C@@H](C)CC[C@H]2C(C)C)c(CC)c(CC)c1N* |
95,950,675 | *c1ccc(Oc2ccc(-c3ccc(Oc4ccc(N5C(=O)c6ccc(Oc7c(C)cc(C(C)(C)c8cc(C)c(Oc9ccc%10c(c9)C(=O)N(*)C%10=O)c(C)c8)cc7C)cc6C5=O)cc4)cc3C)c(C)c2)cc1 | null | 0.39505 | null | null | null | *c1ccc(Oc2ccc(-c3ccc(Oc4ccc(N5C(=O)c6ccc(Oc7c(C)cc(C(C)(C)c8cc(C)c(Oc9ccc%10c(c9)C(=O)N(*)C%10=O)c(C)c8)cc7C)cc6C5=O)cc4)cc3C)c(C)c2)cc1 |
96,953,852 | *Nc1cc2ccccc2c(N*)c1-c1ccc2ccccc2c1 | null | 0.350544 | null | null | null | *Nc1cc2ccccc2c(N*)c1-c1ccc2ccccc2c1 |
97,597,340 | *CCCCCCCCCCCCCCCCOC(=O)NCCCCCCNC(=O)O* | null | 0.373304 | 0.348 | null | null | *CCCCCCCCCCCCCCCCOC(=O)NCCCCCCNC(=O)O* |
97,633,900 | *C=Cc1ccc(N=Nc2ccc(N(C)CCOC(=O)Nc3ccc(C)c(NC(=O)OCCN(C)c4ccc(N=Nc5ccc(C=CC6=CC(=C(C#N)C#N)C=C(*)O6)cc5)cc4)c3)cc2)cc1 | null | 0.374253 | null | null | null | *C=Cc1ccc(N=Nc2ccc(N(C)CCOC(=O)Nc3ccc(C)c(NC(=O)OCCN(C)c4ccc(N=Nc5ccc(C=CC6=CC(=C(C#N)C#N)C=C(*)O6)cc5)cc4)c3)cc2)cc1 |
98,585,154 | *c1ccc(-c2cnc3cc(S(=O)(=O)c4ccc5nc(*)cnc5c4)ccc3n2)cc1 | null | 0.43056 | null | null | null | *c1ccc(-c2cnc3cc(S(=O)(=O)c4ccc5nc(*)cnc5c4)ccc3n2)cc1 |
98,641,557 | *Oc1ccc(Oc2ccc(C(=O)c3ccc(C(=O)c4ccc(*)cc4)cc3)cc2)cc1-c1ccc(S(=O)(=O)O)c(C)c1 | null | 0.369292 | null | null | null | *Oc1ccc(Oc2ccc(C(=O)c3ccc(C(=O)c4ccc(*)cc4)cc3)cc2)cc1-c1ccc(S(=O)(=O)O)c(C)c1 |
98,940,224 | *Oc1ccc(S(=O)(=O)c2ccc(Oc3ccc(NC(=O)c4ccc(-c5ccc(C(=O)Nc6ccc(*)cc6)c(C)c5)cc4C)cc3)cc2)cc1 | null | 0.363871 | null | null | null | *Oc1ccc(S(=O)(=O)c2ccc(Oc3ccc(NC(=O)c4ccc(-c5ccc(C(=O)Nc6ccc(*)cc6)c(C)c5)cc4C)cc3)cc2)cc1 |
99,321,215 | *Oc1ccc(C(C)(C)c2ccc(OC(=O)OCCN(CCOC(*)=O)c3ccc4[nH]c5ccccc5c4c3)cc2)cc1 | null | 0.347323 | null | null | null | *Oc1ccc(C(C)(C)c2ccc(OC(=O)OCCN(CCOC(*)=O)c3ccc4[nH]c5ccccc5c4c3)cc2)cc1 |
99,440,116 | *CC(*)(C)C(=O)OCCCCCCCCCCOc1ccc(N=Nc2ccc(F)cc2)cc1 | null | 0.370772 | null | null | null | *CC(*)(C)C(=O)OCCCCCCCCCCOc1ccc(N=Nc2ccc(F)cc2)cc1 |
99,885,429 | *Oc1ccc(C(=O)Nc2ccc(Br)cc2-c2ccc(NC(=O)c3ccc(*)cc3)cc2)cc1 | null | 0.363934 | null | null | null | *Oc1ccc(C(=O)Nc2ccc(Br)cc2-c2ccc(NC(=O)c3ccc(*)cc3)cc2)cc1 |
99,908,460 | *CC(*)(C)C(=O)Oc1ccc(C(=O)Oc2ccc(Oc3ccccc3)cc2)cc1 | null | 0.34257 | null | null | null | *CC(*)(C)C(=O)Oc1ccc(C(=O)Oc2ccc(Oc3ccccc3)cc2)cc1 |
100,028,701 | *Nc1nnc(-c2nnc(N*)n2N)n1N | null | 0.322821 | null | null | null | *Nc1nnc(-c2nnc(N*)n2N)n1N |
100,174,621 | *CC(*)(C)C(=O)OC1CCC(C(C)(C)C)CC1 | null | 0.388518 | 0.153 | 0.856411 | 10.860903 | *CC(*)(C)C(=O)OC1CCC(C(C)(C)C)CC1 |
100,767,985 | *CCCCCCCCCOC(=O)Nc1ccc(C)c(NC(=O)O*)c1 | null | 0.351048 | null | null | null | *CCCCCCCCCOC(=O)Nc1ccc(C)c(NC(=O)O*)c1 |
101,151,007 | *C=Cc1cccc(OC(=O)CCCCCCCCC(=O)Oc2cccc(-c3nnc(*)s3)c2)c1 | null | 0.359086 | null | null | null | *C=Cc1cccc(OC(=O)CCCCCCCCC(=O)Oc2cccc(-c3nnc(*)s3)c2)c1 |
101,268,497 | *CC(c1ccccc1)C1C(=O)N(C(C)(C)C)C(=O)C1* | null | 0.374671 | null | null | null | *CC(c1ccccc1)C1C(=O)N(C(C)(C)C)C(=O)C1* |
101,351,388 | *CCc1ccc(CCNC(=O)CCCCCCCCCC(=O)N*)cc1 | null | 0.355008 | null | null | null | *CCc1ccc(CCNC(=O)CCCCCCCCCC(=O)N*)cc1 |
101,355,121 | *Nc1ccc2c(c1)[C@@H]1c3ccc(N)cc3[C@H]2c2cc(N*)ccc21 | null | 0.383826 | null | null | null | *Nc1ccc2c(c1)[C@@H]1c3ccc(N)cc3[C@H]2c2cc(N*)ccc21 |
101,541,565 | *c1ccc2c(c1)C(CCCCCCCC)(CCCCCCCC)c1cc(-c3ccc(*)c4nsnc34)ccc1-2 | null | 0.410393 | null | null | null | *c1ccc2c(c1)C(CCCCCCCC)(CCCCCCCC)c1cc(-c3ccc(*)c4nsnc34)ccc1-2 |
101,762,204 | *c1ccc(Oc2ccc(C(=O)c3ccc(Oc4ccc(N5C(=O)c6ccc(-c7ccc8c(c7)C(=O)N(*)C8=O)cc6C5=O)cc4)cc3)cc2)cc1 | null | 0.369468 | null | null | null | *c1ccc(Oc2ccc(C(=O)c3ccc(Oc4ccc(N5C(=O)c6ccc(-c7ccc8c(c7)C(=O)N(*)C8=O)cc6C5=O)cc4)cc3)cc2)cc1 |
102,315,862 | *OP(=O)(Oc1ccc(S(=O)(=O)c2ccc(*)cc2)cc1)OC1CCCCC1 | null | 0.361994 | null | null | null | *OP(=O)(Oc1ccc(S(=O)(=O)c2ccc(*)cc2)cc1)OC1CCCCC1 |
102,324,503 | *Oc1ccc(C(C)(C)c2ccc(OC(=O)c3ccc(C(C)(CC)c4ccc(C(*)=O)cc4)cc3)cc2)cc1 | null | 0.371302 | null | null | null | *Oc1ccc(C(C)(C)c2ccc(OC(=O)c3ccc(C(C)(CC)c4ccc(C(*)=O)cc4)cc3)cc2)cc1 |
102,434,627 | *Oc1ccc(Oc2ccc(NC(=O)c3ccc(Oc4ccc(C(C)(C)c5ccc(C(C)(C)c6ccc(Oc7ccc(C(=O)Nc8ccc(*)cc8)cc7)cc6)cc5)cc4)cc3)cc2)cc1 | null | 0.366833 | null | null | null | *Oc1ccc(Oc2ccc(NC(=O)c3ccc(Oc4ccc(C(C)(C)c5ccc(C(C)(C)c6ccc(Oc7ccc(C(=O)Nc8ccc(*)cc8)cc7)cc6)cc5)cc4)cc3)cc2)cc1 |
102,464,376 | *Nc1ccc(/C=C/c2c3ccccc3c(-c3c4ccccc4c(CCc4ccc(N*)cc4)c4ccccc34)c3ccccc23)cc1 | null | 0.369993 | null | null | null | *Nc1ccc(/C=C/c2c3ccccc3c(-c3c4ccccc4c(CCc4ccc(N*)cc4)c4ccccc34)c3ccccc23)cc1 |
102,545,459 | *Cc1ccc(CNC(=O)CCCCCCCCCC(=O)N*)cc1 | null | 0.351484 | null | null | null | *Cc1ccc(CNC(=O)CCCCCCCCCC(=O)N*)cc1 |
102,606,896 | *CCCCCCCCCCC(=O)N* | null | 0.369813 | null | null | null | *CCCCCCCCCCC(=O)N* |
102,779,162 | *c1cc(CCCCCCCCCCCCCCCCCCCCCC)c(*)s1 | null | null | 0.39725 | 0.883511 | 15.357864 | *c1cc(CCCCCCCCCCCCCCCCCCCCCC)c(*)s1 |
103,257,739 | *c1ccc2c(c1)C(=O)N(c1cccc(C(c3ccccc3)(c3cccc(N4C(=O)c5ccc(C(*)(C(F)(F)F)C(F)(F)F)cc5C4=O)c3)C(F)(F)F)c1)C2=O | null | 0.389962 | null | null | null | *c1ccc2c(c1)C(=O)N(c1cccc(C(c3ccccc3)(c3cccc(N4C(=O)c5ccc(C(*)(C(F)(F)F)C(F)(F)F)cc5C4=O)c3)C(F)(F)F)c1)C2=O |
103,265,366 | *CCN(*)C(=O)c1ccc(F)c(F)c1F | null | 0.341153 | null | null | null | *CCN(*)C(=O)c1ccc(F)c(F)c1F |
103,451,865 | *O[Si](C)(C)C#C[Si](C)(C)C#C[Si](C)(C)C#C[Si](C)(C)C#C[Si](*)(C)C | null | 0.498243 | null | null | null | *O[Si](C)(C)C#C[Si](C)(C)C#C[Si](C)(C)C#C[Si](C)(C)C#C[Si](*)(C)C |
103,929,649 | *Oc1ccc(C(C)(C)c2ccc(Oc3ccc4c(c3)C(=O)N(N3C(=O)c5ccc(*)cc5C3=O)C4=O)cc2)cc1 | null | 0.37987 | null | null | null | *Oc1ccc(C(C)(C)c2ccc(Oc3ccc4c(c3)C(=O)N(N3C(=O)c5ccc(*)cc5C3=O)C4=O)cc2)cc1 |
104,251,154 | *Nc1ccc(-c2ccc(NC(=O)c3cccc(C(*)=O)c3)cc2)cc1 | null | 0.347348 | null | null | null | *Nc1ccc(-c2ccc(NC(=O)c3cccc(C(*)=O)c3)cc2)cc1 |
104,578,958 | *c1cccc(N2C(=O)c3cccc(Oc4c(C)cc(Cc5cc(C)c(Oc6cccc7c6C(=O)N(*)C7=O)c(C)c5)cc4C)c3C2=O)c1 | null | 0.385646 | null | null | null | *c1cccc(N2C(=O)c3cccc(Oc4c(C)cc(Cc5cc(C)c(Oc6cccc7c6C(=O)N(*)C7=O)c(C)c5)cc4C)c3C2=O)c1 |
104,743,895 | *C1CCCCC1S(*)(=O)=O | null | 0.353279 | null | 1.174206 | 15.158289 | *C1CCCCC1S(*)(=O)=O |
104,905,382 | *Oc1ccc(S(=O)(=O)c2ccc3cc(S(=O)(=O)c4ccc(Oc5c(C)cc(-c6cc(C)c(*)c(C)c6C)c(C)c5C)cc4)ccc3c2)cc1 | null | 0.397769 | null | null | null | *Oc1ccc(S(=O)(=O)c2ccc3cc(S(=O)(=O)c4ccc(Oc5c(C)cc(-c6cc(C)c(*)c(C)c6C)c(C)c5C)cc4)ccc3c2)cc1 |
104,973,461 | *CCN(CCOC(=O)NCCCCCCNC(=O)O*)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)c(C)c1 | null | null | null | 1.127585 | null | *CCN(CCOC(=O)NCCCCCCNC(=O)O*)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)c(C)c1 |
105,391,120 | *c1ccc(Oc2ccc(N3C(=O)c4ccc(Oc5ccccc5Oc5ccc6c(c5)C(=O)N(*)C6=O)cc4C3=O)cc2)cc1 | null | 0.361539 | null | null | null | *c1ccc(Oc2ccc(N3C(=O)c4ccc(Oc5ccccc5Oc5ccc6c(c5)C(=O)N(*)C6=O)cc4C3=O)cc2)cc1 |
105,613,036 | *c1ccc2c(c1)C(=O)N(c1ccc(OCCN(CCOc3ccc(N4C(=O)c5ccc(C(*)(C(F)(F)F)C(F)(F)F)cc5C4=O)cc3)c3ccc(C(C#N)=C(C#N)C#N)cc3)cc1)C2=O | null | 0.359675 | null | null | null | *c1ccc2c(c1)C(=O)N(c1ccc(OCCN(CCOc3ccc(N4C(=O)c5ccc(C(*)(C(F)(F)F)C(F)(F)F)cc5C4=O)cc3)c3ccc(C(C#N)=C(C#N)C#N)cc3)cc1)C2=O |
105,789,643 | *c1ccc(Oc2cccc(Oc3ccc(N4C(=O)c5ccc(Oc6cc7ccccc7cc6Oc6ccc7c(c6)C(=O)N(*)C7=O)cc5C4=O)cc3)c2)cc1 | null | 0.364846 | null | null | null | *c1ccc(Oc2cccc(Oc3ccc(N4C(=O)c5ccc(Oc6cc7ccccc7cc6Oc6ccc7c(c6)C(=O)N(*)C7=O)cc5C4=O)cc3)c2)cc1 |
106,050,783 | *c1ccc(Oc2cc(C(C)(C)C)c(Oc3ccc(N4C(=O)c5ccc(Oc6ccc7c(c6)C(=O)N(*)C7=O)cc5C4=O)cc3)cc2C(C)(C)C)cc1 | null | 0.40376 | null | null | null | *c1ccc(Oc2cc(C(C)(C)C)c(Oc3ccc(N4C(=O)c5ccc(Oc6ccc7c(c6)C(=O)N(*)C7=O)cc5C4=O)cc3)cc2C(C)(C)C)cc1 |
106,083,096 | *Nc1c(/C=N/O)cc(/C=N/O)c(N*)c1N | null | 0.310633 | null | null | null | *Nc1c(/C=N/O)cc(/C=N/O)c(N*)c1N |
106,612,314 | *c1ccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4ccc(-c5c6c(c(*)c7ccccc57)C(=O)N(c5ccc(Cl)cc5)C6=O)cc4)cc3)cc2)cc1 | null | 0.381495 | null | null | null | *c1ccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4ccc(-c5c6c(c(*)c7ccccc57)C(=O)N(c5ccc(Cl)cc5)C6=O)cc4)cc3)cc2)cc1 |
106,732,867 | *C(=O)Nc1ccc(Oc2ccc(C(c3ccc(Oc4ccc(NC(=O)c5ccc6c(c5)C(=O)N(c5ccc(Oc7ccc(C8(c9ccc(Oc%10ccc(N%11C(=O)c%12ccc(*)cc%12C%11=O)cc%10)cc9)CC9CC8C8CCCC98)cc7)cc5)C6=O)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1 | null | 0.371007 | null | null | null | *C(=O)Nc1ccc(Oc2ccc(C(c3ccc(Oc4ccc(NC(=O)c5ccc6c(c5)C(=O)N(c5ccc(Oc7ccc(C8(c9ccc(Oc%10ccc(N%11C(=O)c%12ccc(*)cc%12C%11=O)cc%10)cc9)CC9CC8C8CCCC98)cc7)cc5)C6=O)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1 |
106,795,224 | *CCCCCCCCCCCC(=O)Oc1ccc(C2(c3ccc(OC(=O)c4ccc5c(c4)C(=O)N(*)C5=O)cc3)CCCCC2)cc1 | null | 0.357446 | null | null | null | *CCCCCCCCCCCC(=O)Oc1ccc(C2(c3ccc(OC(=O)c4ccc5c(c4)C(=O)N(*)C5=O)cc3)CCCCC2)cc1 |
106,825,904 | *CC(*)C(=O)OCCCCCCOc1ccc(C=Nc2ccc(OCCCCC)cc2)c(O)c1 | null | 0.365084 | null | null | null | *CC(*)C(=O)OCCCCCCOc1ccc(C=Nc2ccc(OCCCCC)cc2)c(O)c1 |
106,963,136 | *c1ccc2c(c1)C(=O)N(c1cccc(C(F)(F)C(F)(F)C(F)(F)c3cccc(N4C(=O)c5ccc(C(F)(F)C(F)(F)C(*)(F)F)cc5C4=O)c3)c1)C2=O | null | 0.352784 | null | null | null | *c1ccc2c(c1)C(=O)N(c1cccc(C(F)(F)C(F)(F)C(F)(F)c3cccc(N4C(=O)c5ccc(C(F)(F)C(F)(F)C(*)(F)F)cc5C4=O)c3)c1)C2=O |
107,158,685 | *Oc1ccc(-c2ccc(Oc3ccc(C(=O)c4c(C(=O)c5ccc(*)cc5)c(-c5ccc(F)cc5)c(-c5ccc(F)cc5)c(-c5ccc(F)cc5)c4-c4ccc(F)cc4)cc3)cc2)cc1 | null | 0.403903 | null | null | null | *Oc1ccc(-c2ccc(Oc3ccc(C(=O)c4c(C(=O)c5ccc(*)cc5)c(-c5ccc(F)cc5)c(-c5ccc(F)cc5)c(-c5ccc(F)cc5)c4-c4ccc(F)cc4)cc3)cc2)cc1 |
107,530,968 | *CCCCCCCCCCCCOc1ccc(CCc2ccc(O*)cc2C)cc1 | null | 0.37988 | null | null | null | *CCCCCCCCCCCCOc1ccc(CCc2ccc(O*)cc2C)cc1 |
107,562,247 | *Oc1ccc(C(=O)Nc2cc(C(c3ccc(C)c(NC(=O)c4ccc(OC(=O)c5cccc(C(*)=O)c5)cc4)c3)(C(F)(F)F)C(F)(F)F)ccc2C)cc1 | null | 0.347112 | null | null | null | *Oc1ccc(C(=O)Nc2cc(C(c3ccc(C)c(NC(=O)c4ccc(OC(=O)c5cccc(C(*)=O)c5)cc4)c3)(C(F)(F)F)C(F)(F)F)ccc2C)cc1 |
108,528,555 | *Nc1c(CCCCC)c2ccc3cccc4ccc(c1N*)c2c34 | null | 0.347445 | null | null | null | *Nc1c(CCCCC)c2ccc3cccc4ccc(c1N*)c2c34 |
108,998,578 | *c1ccc(Sc2cccc(Sc3ccc(S(*)=O)cc3)c2)cc1 | null | 0.377239 | null | null | null | *c1ccc(Sc2cccc(Sc3ccc(S(*)=O)cc3)c2)cc1 |
109,027,922 | *c1cc(C=Nc2ccc3c(c2)c2cc(N=Cc4cc(*)c(O)c(*)c4)ccc2n3CCCCCC)ccc1O | null | 0.371969 | null | null | null | *c1cc(C=Nc2ccc3c(c2)c2cc(N=Cc4cc(*)c(O)c(*)c4)ccc2n3CCCCCC)ccc1O |
109,081,671 | *CCN(*)C(=O)C(C)C | null | 0.363048 | null | null | null | *CCN(*)C(=O)C(C)C |
109,313,016 | *c1cc(N2C(=O)c3ccc(Oc4ccc5c(c4)C(=O)N(*)C5=O)cc3C2=O)c(O)cc1O | null | 0.361495 | null | null | null | *c1cc(N2C(=O)c3ccc(Oc4ccc5c(c4)C(=O)N(*)C5=O)cc3C2=O)c(O)cc1O |
109,395,625 | *CC(*)(C)C(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl | null | 0.366036 | 0.083 | 1.354867 | 14.150895 | *CC(*)(C)C(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl |
109,705,207 | *Nc1c(N)c(N)c2c(c1N*)C(C=C)(C=C)OC2=O | null | 0.323414 | null | null | null | *Nc1c(N)c(N)c2c(c1N*)C(C=C)(C=C)OC2=O |
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