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 |
|---|---|---|---|---|---|---|---|
87,817 | *CC(*)c1ccccc1C(=O)OCCCCCC | null | 0.374645 | 0.205667 | null | null | *CC(*)c1ccccc1C(=O)OCCCCCC |
106,919 | *Nc1ccc([C@H](CCC)c2ccc(C3(c4ccc([C@@H](CCC)c5ccc(N*)cc5)cc4)CCC(CCCCC)CC3)cc2)cc1 | null | 0.37041 | null | null | null | *Nc1ccc([C@H](CCC)c2ccc(C3(c4ccc([C@@H](CCC)c5ccc(N*)cc5)cc4)CCC(CCCCC)CC3)cc2)cc1 |
388,772 | *Oc1ccc(S(=O)(=O)c2ccc(Oc3ccc(C4(c5ccc(Oc6ccc(S(=O)(=O)c7ccc(Oc8ccc(C=C9CCCC(=Cc%10ccc(*)cc%10)C9=O)cc8)cc7)cc6)cc5)CCCCC4)cc3)cc2)cc1 | null | 0.37886 | null | null | null | *Oc1ccc(S(=O)(=O)c2ccc(Oc3ccc(C4(c5ccc(Oc6ccc(S(=O)(=O)c7ccc(Oc8ccc(C=C9CCCC(=Cc%10ccc(*)cc%10)C9=O)cc8)cc7)cc6)cc5)CCCCC4)cc3)cc2)cc1 |
519,416 | *Nc1ccc(-c2c(-c3ccc(C)cc3)c(-c3ccc(C)cc3)c(N*)c(-c3ccc(C)cc3)c2-c2ccc(C)cc2)cc1 | null | 0.387324 | null | null | null | *Nc1ccc(-c2c(-c3ccc(C)cc3)c(-c3ccc(C)cc3)c(N*)c(-c3ccc(C)cc3)c2-c2ccc(C)cc2)cc1 |
539,187 | *Oc1ccc(OC(=O)c2cc(OCCCCCCCCCOCC3CCCN3c3ccc([N+](=O)[O-])cc3)c(C(*)=O)cc2OCCCCCCCCCOCC2CCCN2c2ccc([N+](=O)[O-])cc2)cc1 | null | 0.35547 | null | null | null | *Oc1ccc(OC(=O)c2cc(OCCCCCCCCCOCC3CCCN3c3ccc([N+](=O)[O-])cc3)c(C(*)=O)cc2OCCCCCCCCCOCC2CCCN2c2ccc([N+](=O)[O-])cc2)cc1 |
950,661 | *OC(=O)CCCCCCCCC(=O)OC1COC2C(*)COC12 | null | 0.339093 | null | null | null | *OC(=O)CCCCCCCCC(=O)OC1COC2C(*)COC12 |
1,012,066 | *Nc1ccc([C@H]2[C@@H]3C[C@H]4C[C@@H](C3)C[C@@H]2C4)cc1N* | null | 0.347616 | null | null | null | *Nc1ccc([C@H]2[C@@H]3C[C@H]4C[C@@H](C3)C[C@@H]2C4)cc1N* |
1,022,104 | *C(=O)Nc1ccc(Oc2ccc(Oc3ccc(NC(=O)c4ccc5c(c4)C(=O)N(c4ccc(Oc6ccc(C7(c8ccc(Oc9ccc(N%10C(=O)c%11ccc(*)cc%11C%10=O)cc9)cc8)CC8CC7C7CCCC87)cc6)cc4)C5=O)cc3)c(C(C)(C)C)c2)cc1 | null | 0.377545 | null | null | null | *C(=O)Nc1ccc(Oc2ccc(Oc3ccc(NC(=O)c4ccc5c(c4)C(=O)N(c4ccc(Oc6ccc(C7(c8ccc(Oc9ccc(N%10C(=O)c%11ccc(*)cc%11C%10=O)cc9)cc8)CC8CC7C7CCCC87)cc6)cc4)C5=O)cc3)c(C(C)(C)C)c2)cc1 |
1,722,264 | *CC(*)(C)C(=O)OCCCCCCCCCOc1ccc2cc(C(=O)Oc3ccccc3)ccc2c1 | null | 0.359176 | null | null | null | *CC(*)(C)C(=O)OCCCCCCCCCOc1ccc2cc(C(=O)Oc3ccccc3)ccc2c1 |
2,265,305 | *Nc1ccc(-c2ccc(-c3ccc(N*)cc3)cc2)cc1 | null | 0.341878 | null | null | null | *Nc1ccc(-c2ccc(-c3ccc(N*)cc3)cc2)cc1 |
2,986,007 | *c1ccc(-c2ccc3c(c2)C(CCCCCCC#N)(CCCCCCC#N)c2cc(*)ccc2-3)cc1 | null | 0.402397 | 0.487 | 0.901123 | 28.682441 | *c1ccc(-c2ccc3c(c2)C(CCCCCCC#N)(CCCCCCC#N)c2cc(*)ccc2-3)cc1 |
3,013,292 | *CC(*)c1ccc(C(=O)O)c(C(=O)O)c1 | null | null | 0.171 | 1.184354 | 13.534248 | *CC(*)c1ccc(C(=O)O)c(C(=O)O)c1 |
3,053,950 | *c1cccc(N2C(=O)c3ccc(Oc4ccc5ccc(Oc6ccc7c(c6)C(=O)N(*)C7=O)cc5c4)cc3C2=O)c1 | null | 0.364816 | null | null | null | *c1cccc(N2C(=O)c3ccc(Oc4ccc5ccc(Oc6ccc7c(c6)C(=O)N(*)C7=O)cc5c4)cc3C2=O)c1 |
3,128,201 | *C(=O)c1ccc2c(c1)C(=O)N(c1ccc(C(=O)c3ccc(Cc4ccc(C(=O)c5ccc(N6C(=O)c7ccc(*)cc7C6=O)cc5)cc4)cc3)cc1)C2=O | null | 0.369561 | null | null | null | *C(=O)c1ccc2c(c1)C(=O)N(c1ccc(C(=O)c3ccc(Cc4ccc(C(=O)c5ccc(N6C(=O)c7ccc(*)cc7C6=O)cc5)cc4)cc3)cc1)C2=O |
3,139,746 | *CCOCCOC(=O)c1ccc(C(=O)O*)cc1 | null | 0.331492 | null | null | null | *CCOCCOC(=O)c1ccc(C(=O)O*)cc1 |
3,254,580 | *Nc1ccc(CCc2ccc(N*)c(C)c2)c(C)c1 | null | 0.349916 | null | null | null | *Nc1ccc(CCc2ccc(N*)c(C)c2)c(C)c1 |
4,600,132 | *Nc1ccc(-c2ccc(N*)cc2)cc1 | null | 0.33687 | null | null | null | *Nc1ccc(-c2ccc(N*)cc2)cc1 |
4,658,296 | *Nc1ccc(C(c2ccc(NC(=O)c3ccc(C(*)=O)cc3)cc2)(P2(=O)Oc3ccccc3-c3ccccc32)P2(=O)Oc3ccccc3-c3ccccc32)cc1 | null | 0.363265 | null | null | null | *Nc1ccc(C(c2ccc(NC(=O)c3ccc(C(*)=O)cc3)cc2)(P2(=O)Oc3ccccc3-c3ccccc32)P2(=O)Oc3ccccc3-c3ccccc32)cc1 |
4,834,929 | *Nc1ccc2c(c1)[C@H]1CC[C@@H]2c2cc(N*)ccc21 | null | 0.365942 | null | null | null | *Nc1ccc2c(c1)[C@H]1CC[C@@H]2c2cc(N*)ccc21 |
5,118,841 | *C(=O)c1ccc(N(*)CCCCCCCC)cc1 | null | 0.401012 | null | null | null | *C(=O)c1ccc(N(*)CCCCCCCC)cc1 |
5,350,166 | *CC(C)(COC(=O)NCCCCCCNC(=O)O*)C(=O)O | null | 0.318987 | null | null | null | *CC(C)(COC(=O)NCCCCCCNC(=O)O*)C(=O)O |
5,650,517 | *Oc1ccc(CC(NC(=O)CCc2ccc(OC(=O)CCCC(*)=O)cc2)C(=O)OCC)cc1 | null | 0.335732 | null | null | null | *Oc1ccc(CC(NC(=O)CCc2ccc(OC(=O)CCCC(*)=O)cc2)C(=O)OCC)cc1 |
5,661,484 | *c1ccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4ccc(-c5nc(-c6ccccn6)nnc5*)cc4)cc3)cc2)cc1 | null | 0.387156 | null | null | null | *c1ccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4ccc(-c5nc(-c6ccccn6)nnc5*)cc4)cc3)cc2)cc1 |
5,709,902 | *Nc1ccc(NC(=O)CCCCCCC(*)=O)cc1 | null | 0.33579 | null | null | null | *Nc1ccc(NC(=O)CCCCCCC(*)=O)cc1 |
5,724,071 | *NC(=O)Nc1ccc(Cc2ccc(NC(=O)Nc3cccc(*)n3)cc2)cc1 | null | 0.339303 | null | null | null | *NC(=O)Nc1ccc(Cc2ccc(NC(=O)Nc3cccc(*)n3)cc2)cc1 |
5,857,263 | *c1ccc(Oc2ccc(Oc3ccc(Oc4ccc(N5C(=O)c6ccc(-c7ccc8c(c7)C(=O)N(*)C8=O)cc6C5=O)cc4)cc3)cc2)cc1 | null | 0.366143 | null | null | null | *c1ccc(Oc2ccc(Oc3ccc(Oc4ccc(N5C(=O)c6ccc(-c7ccc8c(c7)C(=O)N(*)C8=O)cc6C5=O)cc4)cc3)cc2)cc1 |
5,905,810 | *Cc1c(C)c(C)c(CNC(=O)CCCCCC(C)CC(=O)N*)c(C)c1C | null | 0.347228 | null | null | null | *Cc1c(C)c(C)c(CNC(=O)CCCCCC(C)CC(=O)N*)c(C)c1C |
5,966,923 | *c1cc(CCOC(=O)NCCCC)c(*)s1 | null | 0.369419 | null | null | null | *c1cc(CCOC(=O)NCCCC)c(*)s1 |
6,019,988 | *CCC(C)C(C)CCNC(=O)c1cccc(C(=O)N*)c1 | null | 0.340701 | null | null | null | *CCC(C)C(C)CCNC(=O)c1cccc(C(=O)N*)c1 |
6,102,563 | *C(=O)OCCOCCOC(=O)c1ccc(N2C(=O)c3ccc(*)cc3C2=O)cc1 | null | 0.32926 | null | null | null | *C(=O)OCCOCCOC(=O)c1ccc(N2C(=O)c3ccc(*)cc3C2=O)cc1 |
6,259,923 | *NC1=C(c2ccc(O)cc2OC)[C@@H](N*)c2c(N)ccc(N)c21 | null | 0.32877 | null | null | null | *NC1=C(c2ccc(O)cc2OC)[C@@H](N*)c2c(N)ccc(N)c21 |
6,645,418 | *CCCCCNC(=O)CCCCC(=O)N* | null | 0.332741 | 0.327 | null | null | *CCCCCNC(=O)CCCCC(=O)N* |
6,665,789 | *Nc1cccc(C=Cc2ccc(NC(=O)c3cccc(C(*)=O)c3)cc2)c1 | null | 0.350171 | null | null | null | *Nc1cccc(C=Cc2ccc(NC(=O)c3cccc(C(*)=O)c3)cc2)c1 |
7,586,800 | *C(=O)Nc1ccc(Oc2ccc(C(C)(C)c3ccc(Oc4ccc(NC(=O)c5ccc6c(c5)C(=O)N(c5ccc(-c7sc(-c8ccc(N9C(=O)c%10ccc(*)cc%10C9=O)cc8)c(-c8ccccc8)c7-c7ccccc7)cc5)C6=O)cc4)cc3)cc2)cc1 | null | 0.38519 | null | null | null | *C(=O)Nc1ccc(Oc2ccc(C(C)(C)c3ccc(Oc4ccc(NC(=O)c5ccc6c(c5)C(=O)N(c5ccc(-c7sc(-c8ccc(N9C(=O)c%10ccc(*)cc%10C9=O)cc8)c(-c8ccccc8)c7-c7ccccc7)cc5)C6=O)cc4)cc3)cc2)cc1 |
7,687,820 | *CCCCCCCCCCCCCCCCCCNC(=O)NCCCCCCNC(=O)N* | null | null | 0.383 | null | null | *CCCCCCCCCCCCCCCCCCNC(=O)NCCCCCCNC(=O)N* |
8,689,461 | *CC(*)CCCCCCCCCCCCCCCC | null | 0.407873 | 0.375 | null | null | *CC(*)CCCCCCCCCCCCCCCC |
8,973,725 | *CC(*)CC(C)(C)CC | null | null | 0.186333 | null | null | *CC(*)CC(C)(C)CC |
9,231,170 | *CC(*)CC | null | null | 0.225333 | null | 13.872913 | *CC(*)CC |
9,284,896 | *O[Si](C)(C)CCCNC(=O)C(=O)NCCC[Si](*)(C)C | null | 0.387085 | null | null | null | *O[Si](C)(C)CCCNC(=O)C(=O)NCCC[Si](*)(C)C |
10,061,985 | *CCCCCCCCCCN1C(=O)c2ccc(-c3ccc(-c4ccc5c(c4)C(=O)N(*)C5=O)cc3)cc2C1=O | null | 0.348765 | null | null | null | *CCCCCCCCCCN1C(=O)c2ccc(-c3ccc(-c4ccc5c(c4)C(=O)N(*)C5=O)cc3)cc2C1=O |
10,142,210 | *NC(C)C(=O)NCC(=O)NCC(*)=O | 208.639749 | null | null | null | null | *NC(C)C(=O)NCC(=O)NCC(*)=O |
10,557,152 | *C(C)=C(*)[Ge](C)(C)C | null | 0.399961 | null | null | null | *C(C)=[C](*)[Ge]([CH3])([CH3])[CH3] |
11,301,237 | *c1ccc(Oc2ccc(-c3nc4ccc(Oc5ccc(N6C(=O)c7ccc(C(c8ccc9c(c8)C(=O)N(c8ccc(Oc%10ccc%11nc(*)c(-c%12ccccc%12)nc%11c%10)cc8)C9=O)(C(F)(F)F)C(F)(F)F)cc7C6=O)cc5)cc4nc3-c3ccccc3)cc2)cc1 | null | 0.402569 | null | null | null | *c1ccc(Oc2ccc(-c3nc4ccc(Oc5ccc(N6C(=O)c7ccc(C(c8ccc9c(c8)C(=O)N(c8ccc(Oc%10ccc%11nc(*)c(-c%12ccccc%12)nc%11c%10)cc8)C9=O)(C(F)(F)F)C(F)(F)F)cc7C6=O)cc5)cc4nc3-c3ccccc3)cc2)cc1 |
11,664,621 | *OC(COC(*)=O)COC(C)C | null | 0.353383 | null | null | null | *OC(COC(*)=O)COC(C)C |
11,667,291 | *C(=O)c1ccc2c(c1)C(=O)N(c1ccc(Cc3ccc(C(=O)c4ccc(N5C(=O)c6ccc(*)cc6C5=O)cc4)cc3)cc1)C2=O | null | 0.380835 | null | null | null | *C(=O)c1ccc2c(c1)C(=O)N(c1ccc(Cc3ccc(C(=O)c4ccc(N5C(=O)c6ccc(*)cc6C5=O)cc4)cc3)cc1)C2=O |
11,796,436 | *Nc1cc2c(c(-c3ccccc3)c1N*)[C@@H](c1ccccc1)c1ccccc1-2 | null | 0.370785 | null | null | null | *Nc1cc2c(c(-c3ccccc3)c1N*)[C@@H](c1ccccc1)c1ccccc1-2 |
11,894,206 | *CC(*)C(=O)Oc1ccccc1C | null | 0.357831 | 0.1735 | 1.061864 | 12.737463 | *CC(*)C(=O)Oc1ccccc1C |
11,955,349 | *C(=Nc1ccccc1)c1ccc(-c2ccc(*)cc2)cc1 | null | 0.399012 | null | null | null | *C(=Nc1ccccc1)c1ccc(-c2ccc(*)cc2)cc1 |
12,008,966 | *CC(*)c1ccc(C(C)(C)C)cc1 | null | null | 0.184 | null | null | *CC(*)c1ccc(C(C)(C)C)cc1 |
12,265,790 | *CC(*)C(=O)OC(C)C | null | 0.365942 | null | null | null | *CC(*)C(=O)OC(C)C |
12,381,586 | *CC(*)C(=O)OCCCCCCOc1ccc(-c2ccc(C#N)cc2)cc1 | null | 0.358392 | null | null | null | *CC(*)C(=O)OCCCCCCOc1ccc(-c2ccc(C#N)cc2)cc1 |
12,395,811 | *C(=Cc1cc(OC)c(C=C(c2ccc(*)cc2)c2ccc(OC)cc2)cc1OC)c1ccc(OC)cc1 | null | 0.377151 | null | null | null | *C(=Cc1cc(OC)c(C=C(c2ccc(*)cc2)c2ccc(OC)cc2)cc1OC)c1ccc(OC)cc1 |
12,627,006 | *c1ccc(OCCN(CC)c2ccc(C(C#N)=C(C#N)C#N)cc2)c(-c2cc(-c3ccccc3)c3cc(Oc4ccc5nc(*)cc(-c6ccccc6)c5c4)ccc3n2)c1 | null | 0.395417 | null | null | null | *c1ccc(OCCN(CC)c2ccc(C(C#N)=C(C#N)C#N)cc2)c(-c2cc(-c3ccccc3)c3cc(Oc4ccc5nc(*)cc(-c6ccccc6)c5c4)ccc3n2)c1 |
12,724,819 | *C=Cc1ccc2c(c1)Sc1cc(-c3ccc4c(c3)Sc3cc(*)ccc3N4c3ccc(OCCCCCCCCCCCC)cc3)ccc1N2c1ccc(OCCCCCCCCCCCC)cc1 | null | 0.400601 | null | null | null | *C=Cc1ccc2c(c1)Sc1cc(-c3ccc4c(c3)Sc3cc(*)ccc3N4c3ccc(OCCCCCCCCCCCC)cc3)ccc1N2c1ccc(OCCCCCCCCCCCC)cc1 |
13,021,733 | *O[Si](*)(CCCOCCOCCOCCOCCOC)CCCOCCOCCOCCOCCOC | null | 0.365519 | null | null | null | *O[Si](*)(CCCOCCOCCOCCOCCOC)CCCOCCOCCOCCOCCOC |
13,364,814 | *CCCP(C)(=O)CCCNC(=O)CCCCC(=O)N* | null | 0.33816 | null | null | null | *CCCP(C)(=O)CCCNC(=O)CCCCC(=O)N* |
13,630,833 | *c1ccc2c(c1)C(=O)N(c1c(C)cc(Cc3cc(C)c(N4C(=O)c5ccc(C(*)(C(F)(F)F)C(F)(F)F)cc5C4=O)c(C(C)C)c3)cc1C(C)C)C2=O | null | 0.421312 | null | null | null | *c1ccc2c(c1)C(=O)N(c1c(C)cc(Cc3cc(C)c(N4C(=O)c5ccc(C(*)(C(F)(F)F)C(F)(F)F)cc5C4=O)c(C(C)C)c3)cc1C(C)C)C2=O |
13,838,538 | *CCCCCCSSCCCCSS* | -41.266724 | null | 0.192 | null | null | *CCCCCCSSCCCCSS* |
13,850,404 | *OC(=O)OCC(O)C(O)COC(=O)OC1COC2C(*)COC12 | null | 0.297686 | null | null | null | *OC(=O)OCC(O)C(O)COC(=O)OC1COC2C(*)COC12 |
13,874,722 | *CCCCCOCO* | null | 0.364241 | null | null | null | *CCCCCOCO* |
15,891,916 | *c1ccc(Oc2ccc(C(=O)c3cccc(C(=O)c4ccc(Oc5ccc(-c6nc(-c7cccc(-c8nc(*)c(-c9ccccc9)[nH]8)c7)[nH]c6-c6ccccc6)cc5)cc4)c3)cc2)cc1 | null | 0.391775 | null | null | null | *c1ccc(Oc2ccc(C(=O)c3cccc(C(=O)c4ccc(Oc5ccc(-c6nc(-c7cccc(-c8nc(*)c(-c9ccccc9)[nH]8)c7)[nH]c6-c6ccccc6)cc5)cc4)c3)cc2)cc1 |
15,979,280 | *Oc1ccc(NC(=O)c2cc(NC(=O)CCCCCN3C(=O)c4ccccc4C3=O)cc(C(=O)Nc3ccc(*)cc3)c2)cc1 | null | 0.335478 | null | null | null | *Oc1ccc(NC(=O)c2cc(NC(=O)CCCCCN3C(=O)c4ccccc4C3=O)cc(C(=O)Nc3ccc(*)cc3)c2)cc1 |
16,364,869 | *c1ccc2c(c1)C(=O)N(c1cc(N3C(=O)c4ccc(C(*)(C(F)(F)F)C(F)(F)F)cc4C3=O)cc(C(F)(F)F)c1)C2=O | null | 0.398417 | null | null | null | *c1ccc2c(c1)C(=O)N(c1cc(N3C(=O)c4ccc(C(*)(C(F)(F)F)C(F)(F)F)cc4C3=O)cc(C(F)(F)F)c1)C2=O |
16,498,242 | *C=CCCCCCCCC* | -17.282022 | null | null | null | null | *C=CCCCCCCCC* |
16,855,553 | *CC(*)C(=O)Oc1ccccc1 | null | 0.353941 | 0.196 | 1.109389 | 13.435339 | *CC(*)C(=O)Oc1ccccc1 |
17,114,758 | *Oc1ccc(Cc2ccc(OC(=O)c3ccc(C(C)(C)c4ccc(C(*)=O)cc4)cc3)cc2)cc1 | null | 0.365349 | null | null | null | *Oc1ccc(Cc2ccc(OC(=O)c3ccc(C(C)(C)c4ccc(C(*)=O)cc4)cc3)cc2)cc1 |
17,899,555 | *C=C(*)c1ccc(-n2c(=O)c3cc4c(=O)n(-c5ccc(C#C)cc5)c(=O)c4cc3c2=O)cc1 | null | 0.374468 | null | null | null | *C=C(*)c1ccc(-n2c(=O)c3cc4c(=O)n(-c5ccc(C#C)cc5)c(=O)c4cc3c2=O)cc1 |
17,943,713 | *c1ccc(-c2ccc(N3C(=O)c4ccc(Oc5ccc6c(c5)C(=O)N(*)C6=O)cc4C3=O)c(OCCCCCCOc3ccc(/C=C/c4ccc(F)cc4)cc3)c2)cc1OCCCCCCOc1ccc(/C=C/c2ccc(F)cc2)cc1 | null | 0.362143 | null | null | null | *c1ccc(-c2ccc(N3C(=O)c4ccc(Oc5ccc6c(c5)C(=O)N(*)C6=O)cc4C3=O)c(OCCCCCCOc3ccc(/C=C/c4ccc(F)cc4)cc3)c2)cc1OCCCCCCOc1ccc(/C=C/c2ccc(F)cc2)cc1 |
18,227,797 | *Oc1ccc(CC(NC(=O)CCc2ccc(OC(=O)CCCCCCCCC(*)=O)cc2)C(=O)OCCCCCC)cc1 | null | 0.358278 | null | null | null | *Oc1ccc(CC(NC(=O)CCc2ccc(OC(=O)CCCCCCCCC(*)=O)cc2)C(=O)OCCCCCC)cc1 |
18,308,835 | *O[Si](C)(C)c1ccc2ccc([Si](*)(C)C)cc2c1 | null | 0.41604 | null | null | null | *O[Si](C)(C)c1ccc2ccc([Si](*)(C)C)cc2c1 |
18,339,242 | *CC(*)C(=O)OC([2H])([2H])[2H] | null | 0.32714 | null | null | null | *CC(*)C(=O)OC([2H])([2H])[2H] |
18,520,951 | *CC(C)(C)C1C(=O)N(c2c(C)cccc2C)C(=O)C1* | null | 0.365678 | null | null | null | *CC(C)(C)C1C(=O)N(c2c(C)cccc2C)C(=O)C1* |
18,696,710 | *CC(O)COc1c(C)cc(S(=O)(=O)c2cc(C)c(O*)c(C)c2)cc1C | null | 0.368166 | null | null | null | *CC(O)COc1c(C)cc(S(=O)(=O)c2cc(C)c(O*)c(C)c2)cc1C |
19,277,692 | *c1ccc(Oc2ccc(-c3cnc4ccc(Oc5ccc6nc(*)cnc6c5)cc4n3)cc2)cc1 | null | 0.393367 | null | null | null | *c1ccc(Oc2ccc(-c3cnc4ccc(Oc5ccc6nc(*)cnc6c5)cc4n3)cc2)cc1 |
19,303,052 | *CC(*)(C)C(=O)OCc1cc(Cl)ccc1Cl | null | 0.361193 | null | null | null | *CC(*)(C)C(=O)OCc1cc(Cl)ccc1Cl |
19,522,327 | *CC(*)OC(=O)c1cccc(Br)c1 | null | 0.377226 | null | null | null | *CC(*)OC(=O)c1cccc(Br)c1 |
20,039,468 | *Oc1ccc(-c2ccc(-c3ccc(Oc4ccc(C(=O)c5cccc(C(=O)c6ccc(*)cc6)c5)cc4)cc3)cc2)cc1 | null | 0.368367 | null | null | null | *Oc1ccc(-c2ccc(-c3ccc(Oc4ccc(C(=O)c5cccc(C(=O)c6ccc(*)cc6)c5)cc4)cc3)cc2)cc1 |
20,273,521 | *CC(CN1C(=O)C2C3C=CC(C3)C2C1=O)O* | null | 0.34392 | null | null | null | *CC(CN1C(=O)C2C3C=CC(C3)C2C1=O)O* |
20,627,281 | *Nc1cc2ccccc2c(-c2cccc3ccccc23)c1N* | null | 0.355093 | null | null | null | *Nc1cc2ccccc2c(-c2cccc3ccccc23)c1N* |
20,883,601 | *Cc1cc(C)c(CNC(=O)c2ccc(C(=O)N*)cc2)cc1C | null | 0.338755 | null | null | null | *Cc1cc(C)c(CNC(=O)c2ccc(C(=O)N*)cc2)cc1C |
21,279,513 | *Oc1ccc(C2(c3ccc(OC4(F)C(*)(F)C(F)(F)C4(F)F)cc3)c3ccccc3-c3ccccc32)cc1 | null | 0.38927 | null | null | null | *Oc1ccc(C2(c3ccc(OC4(F)C(*)(F)C(F)(F)C4(F)F)cc3)c3ccccc3-c3ccccc32)cc1 |
21,520,341 | *C(=O)Nc1ccc(C2(c3ccc(N4C(=O)c5ccc(*)cc5C4=O)cc3)CCC(C)CC2)cc1 | null | 0.375896 | null | null | null | *C(=O)Nc1ccc(C2(c3ccc(N4C(=O)c5ccc(*)cc5C4=O)cc3)CCC(C)CC2)cc1 |
22,184,710 | *CC(*)c1ccc(C(=O)OCCC)cc1 | null | 0.376746 | null | null | null | *CC(*)c1ccc(C(=O)OCCC)cc1 |
22,597,605 | *c1ccc(Oc2ccc(-c3nc4cc(-c5ccc6nc(-c7ccccc7)c(*)nc6c5)ccc4nc3-c3ccccc3)cc2)cc1 | null | 0.417149 | null | null | null | *c1ccc(Oc2ccc(-c3nc4cc(-c5ccc6nc(-c7ccccc7)c(*)nc6c5)ccc4nc3-c3ccccc3)cc2)cc1 |
22,905,078 | *CC(*)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | null | 0.325066 | null | null | null | *CC(*)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F |
22,928,574 | *O[Sn](CCCC)(CCCC)OC(=O)/C=C/C(*)=O | null | 0.350276 | null | null | null | *[O][Sn]([CH2]CCC)([CH2]CCC)[O]C(=O)/C=C/C(*)=O |
22,953,969 | *Oc1ccc(-c2ccc(OC(=O)CCCCCCCCCCCCC(*)=O)cc2)cc1 | null | 0.355953 | null | null | null | *Oc1ccc(-c2ccc(OC(=O)CCCCCCCCCCCCC(*)=O)cc2)cc1 |
23,036,398 | *c1ccc(S(=O)(=O)c2ccc(N3C(=O)C(C)C(SCCOCCSC4C(=O)N(c5ccc(S(=O)(=O)c6ccc(N7C(=O)CC(C)(SCCOCCSC8(C)CC(=O)N(*)C8=O)C7=O)cc6)cc5)C(=O)C4C)C3=O)cc2)cc1 | null | 0.344219 | null | null | null | *c1ccc(S(=O)(=O)c2ccc(N3C(=O)C(C)C(SCCOCCSC4C(=O)N(c5ccc(S(=O)(=O)c6ccc(N7C(=O)CC(C)(SCCOCCSC8(C)CC(=O)N(*)C8=O)C7=O)cc6)cc5)C(=O)C4C)C3=O)cc2)cc1 |
23,192,453 | *CC(C)S(*)(=O)=O | null | null | null | 1.293315 | 20.991323 | *CC(C)S(*)(=O)=O |
23,694,396 | *N=P(*)(Cl)Cl | null | 0.346444 | null | null | null | *N=P(*)(Cl)Cl |
23,713,841 | *C(=O)Nc1ccc(Oc2ccc(C3(c4ccc(Oc5ccc(NC(=O)c6ccc7c(c6)C(=O)N(c6ccc(Oc8ccc(Oc9ccc(N%10C(=O)c%11ccc(*)cc%11C%10=O)cc9)cc8)cc6)C7=O)cc5)cc4)NC(=O)c4ccccc43)cc2)cc1 | null | 0.366157 | null | null | null | *C(=O)Nc1ccc(Oc2ccc(C3(c4ccc(Oc5ccc(NC(=O)c6ccc7c(c6)C(=O)N(c6ccc(Oc8ccc(Oc9ccc(N%10C(=O)c%11ccc(*)cc%11C%10=O)cc9)cc8)cc6)C7=O)cc5)cc4)NC(=O)c4ccccc43)cc2)cc1 |
24,351,648 | *Nc1ccc(C2(c3ccc(N*)cc3)C=CCCC2)cc1 | null | 0.348847 | null | null | null | *Nc1ccc(C2(c3ccc(N*)cc3)C=CCCC2)cc1 |
24,969,052 | *CCCCCOC(=O)c1cccc(C(=O)O*)c1 | null | 0.345399 | null | null | null | *CCCCCOC(=O)c1cccc(C(=O)O*)c1 |
24,982,830 | *c1ccc(NC(=O)CN2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(CC(=O)Nc4ccc(-c6nnc(*)o6)cc4)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)cc1 | null | 0.355448 | null | null | null | *c1ccc(NC(=O)CN2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(CC(=O)Nc4ccc(-c6nnc(*)o6)cc4)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)cc1 |
25,581,268 | *c1ccc(S(=O)(=O)c2ccc(N3C(=O)c4ccc(Oc5ccc(C(C)(C)c6ccc(Oc7ccc8c(c7)C(=O)N(*)C8=O)cc6)cc5)cc4C3=O)cc2)cc1 | null | 0.378868 | null | null | null | *c1ccc(S(=O)(=O)c2ccc(N3C(=O)c4ccc(Oc5ccc(C(C)(C)c6ccc(Oc7ccc8c(c7)C(=O)N(*)C8=O)cc6)cc5)cc4C3=O)cc2)cc1 |
25,596,707 | *c1ccc(Oc2ccc(N3C(=O)c4cc(-c5ccc([Si](C)(C)C)cc5)c(-c5cc6c(cc5-c5ccc([Si](C)(C)C)cc5)C(=O)N(*)C6=O)cc4C3=O)cc2)cc1 | null | 0.428138 | null | null | null | *c1ccc(Oc2ccc(N3C(=O)c4cc(-c5ccc([Si](C)(C)C)cc5)c(-c5cc6c(cc5-c5ccc([Si](C)(C)C)cc5)C(=O)N(*)C6=O)cc4C3=O)cc2)cc1 |
25,599,707 | *c1ccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4ccc(-c5nc(-c6cccc(-c7nc(*)c(-c8ccccc8)[nH]7)c6)[nH]c5-c5ccccc5)cc4)cc3)cc2)cc1 | null | 0.401871 | null | null | null | *c1ccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4ccc(-c5nc(-c6cccc(-c7nc(*)c(-c8ccccc8)[nH]7)c6)[nH]c5-c5ccccc5)cc4)cc3)cc2)cc1 |
25,748,429 | *c1ccc(Cc2ccc(N3C(=O)C4CCC5C(=O)N(*)C(=O)C5C4C3=O)c(C)c2)cc1C | null | 0.387933 | null | null | null | *c1ccc(Cc2ccc(N3C(=O)C4CCC5C(=O)N(*)C(=O)C5C4C3=O)c(C)c2)cc1C |
26,299,008 | *CC(*)c1cc(C(C)C)ccc1C(C)C | null | null | 0.161667 | 0.830464 | 11.482078 | *CC(*)c1cc(C(C)C)ccc1C(C)C |
26,367,456 | *Nc1ccc(C[C@](CC)(CCC)c2ccc(N)c(C[C@](C=C)(CC)c3ccc(N*)cc3)c2)cc1 | null | 0.358082 | null | null | null | *Nc1ccc(C[C@](CC)(CCC)c2ccc(N)c(C[C@](C=C)(CC)c3ccc(N*)cc3)c2)cc1 |
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