Drug_ID int64 842k 85.1M | Drug stringlengths 6 257 | Y float64 -299.02 126 |
|---|---|---|
26,665,387 | COc1ccc(/C=C2\SC(=S)N(N3CCOCC3)C2=O)c(OC)c1 | 10.2263 |
26,732,361 | COc1cc(OC)c2ccc(=O)oc2c1C(CC(=O)N1CCOCC1)c1ccc(N(C)C)cc1 | 21.8025 |
49,735,227 | COc1cccc(NC(=O)C2C3C=CC4(O3)C2C(=O)N(CCCN2CCCCC2)C4C(=O)NC2CCCCC2)c1 | 8.3398 |
22,413,685 | Fc1ccc(Oc2ncccn2)c(F)c1 | 15.1215 |
24,783,074 | Cc1onc(C(=O)Nc2sc3c(c2C#N)CCCC3)c1[N+](=O)[O-] | 10.7592 |
49,728,775 | COCc1nnc(NC(=O)c2cc3ccccc3o2)s1 | 26.7637 |
22,404,698 | COc1cc(CNC(C)(C)CO)ccc1OCC(=O)NC(C)(C)C | 6.4413 |
26,729,645 | CCOC(=O)c1nnn2c1nc(N1CCN(c3ccccc3)CC1)c1ccccc12 | -0.7643 |
47,198,404 | Clc1cccc(CN2CCSCC2)c1Cl | 13.3608 |
24,837,056 | O=C(CSc1cccc[n+]1[O-])Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1 | 23.0623 |
49,726,182 | Cc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3ccc(N4CCOCC4)cc3)n2C)cc1 | 8.3655 |
26,669,206 | Cc1ccc(C(C(=O)NCc2ccco2)N(C(=O)Cn2nnc3ccccc32)c2ccccc2)o1 | 5.8294 |
7,975,263 | CC(C)CCSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2 | 5.7937 |
26,732,153 | COc1cc(OC)c2ccc(=O)oc2c1C(CC(=O)N1CCCC(C)C1)c1ccc2c(c1)OCO2 | 7.8663 |
14,734,108 | CCCCCCCOc1ccc(OC(=O)c2cccnc2)cc1 | 9.3466 |
4,242,937 | CSc1nsc(SC)c1NC(=O)OCc1ccccc1 | 12.6118 |
49,668,334 | CCN1C(=O)NC(c2ccc(Cl)cc2)C2=C1CCCC2=O | 10.5302 |
7,964,941 | O=C(NCCN1C(=O)C2C3C=CC(C3)C2C1=O)N1CCCCC1 | 12.679 |
22,415,125 | CC(=O)Oc1ccc([N+](=O)[O-])cc1N1C(=O)c2ccccc2C1=O | 6.8212 |
7,969,474 | CCOC(=O)Cn1c(CN2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C | 10.4529 |
7,973,910 | CCN(CC)CCNC(=O)NC1CCCCC1 | 12.1239 |
49,643,928 | CCCCNC(=S)N(CCN(CC)CC)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 | 15.8577 |
47,194,782 | CC1CC(C)CN(CC(O)COC2CC(C)CC(C)(C)C2)C1.Cl | -4.4409 |
7,972,138 | CCCn1c(-c2ccc(OC)cc2)nc2ccccc21 | 1.1432 |
49,733,585 | COc1ccc(CN2CCC(Oc3ccc(C(=O)NCc4ccccn4)cc3)CC2)c(F)c1 | 7.4589 |
3,714,108 | Cc1nn(-c2ccccc2)c2sc(C(=O)N3CCOCC3)cc12 | 0.7778 |
14,734,810 | COC(=O)C1=C(C)NC(=O)NC1c1ccsc1 | 5.0845 |
49,723,786 | CSc1cccc(NC(=O)C2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)c1 | 4.7076 |
26,661,971 | O=S(=O)(c1cnc(Cl)c(Cl)c1)N1CCc2ccccc21 | 14.7603 |
24,807,489 | CCOc1ccc(C(=O)NCC2CCCO2)cc1OCC | 22.6547 |
14,728,240 | Cc1ccc(-n2cc3ccc([N+](=O)[O-])cc3n2)cc1 | 12.2345 |
49,723,910 | CC(=O)c1sc(NC(=O)c2ccc3c(c2)OCO3)nc1C | 1.4906 |
57,268,890 | Cc1cccc(C(=O)OCC(=O)N2CCCCCC2)c1 | 6.6279 |
24,812,031 | COCCN1Cc2cccc(C(=O)NCC3CCN(CC(C)C)C3)c2C1=O | -2.8001 |
49,646,723 | COc1ccc([C@H]2/C=C\CN(S(=O)(=O)c3cccc4cccnc34)[C@@H](C)C(=O)N2Cc2ccc(F)cc2)cc1 | 5.1315 |
14,729,396 | Cc1cc(=O)oc(C)c1C(=O)N1CCN(c2ccc(F)cc2)CC1 | 11.937 |
14,740,266 | Cn1c(=O)c2c(nc(N3CCOCC3)n2CCSc2ncccn2)n(C)c1=O | 4.6748 |
22,413,463 | O=C(NCc1ccco1)c1cccnc1Cl | 3.3128 |
7,969,382 | COc1ccc(C2C(C(=O)Nc3ccccn3)=C(C)Nc3ncnn32)c(OC)c1 | 12.792 |
17,409,450 | CC(C)(C)C(=O)N1CCC(O)(CS(=O)(=O)Cc2ccccc2Cl)CC1 | -2.0801 |
4,261,026 | COc1cccc(OC)c1C(=O)Nc1cc(Cl)ccc1N1CCOCC1 | 2.3252 |
26,662,121 | Cc1nc2ccccc2c(=O)n1Cc1ccco1 | 10.6631 |
26,659,292 | c1ccc(Cn2c3ccccc3c3nnc(SCCN4CCCCC4)nc32)cc1 | -6.3091 |
49,667,527 | Cc1ccc(CN2CCC(N3CC(C)OC(C)C3)CC2)cc1.Cl | 7.0362 |
24,786,655 | COc1ccc(-c2ccc(CCC(=O)O)n2NC(=O)c2ccc(O)cc2)cc1 | 10.8583 |
17,505,984 | O=C(NC(Cc1ccccc1)C(=O)O)/C(=C\c1ccco1)NC(=O)c1ccccc1 | 9.5123 |
26,667,821 | Cc1ccccc1OCC(O)Cn1c(SC(C)C)nc2c1c(=O)[nH]c(=O)n2C | -14.066 |
57,261,273 | O=S(=O)(c1ccc(SCCOc2ccc(Cl)cc2)nc1)N1CCCC1 | -4.0838 |
49,817,847 | COc1ccc(CCN2CC(C(=O)NCC3(O)CCCCC3)CCC2=O)cc1 | 17.1909 |
7,967,464 | Cc1cc(C)c(NC(=O)Cn2cc3c(n2)CCCC3)c(C)c1 | 10.0473 |
24,838,175 | CSc1ccc(CN(C)C(C)C(=O)Nc2ccc(F)c(F)c2F)cc1 | 13.355 |
14,735,433 | O=C(CNC(=S)N(Cc1ccc(F)cc1)C1CCCCC1)NC1CC1 | -6.3845 |
7,966,807 | O=C(CSc1nccc2ccccc12)N1CCN(c2ccccn2)CC1 | 8.4776 |
49,731,186 | Cc1nn(CCCC(=O)NCCc2ccc(Cl)cc2)c(=O)c2nccn12 | -5.4182 |
24,779,224 | Cc1ccc(C)c2nc(SCC(=O)Nc3ccc4c(c3)OCO4)c(C#N)cc12 | 14.2201 |
47,194,864 | O=C(O)c1ccc(SCc2ccccc2)nc1 | 3.9423 |
26,730,042 | Cc1cc(-c2nc(C)c(C(=O)NNC(=O)NC(C)C)s2)no1 | 6.7425 |
26,666,915 | Cc1ccc(-n2c(C(C)C)nc3oc4ccccc4c(=O)c3c2=O)cc1 | 9.7457 |
26,669,881 | O=C(CSc1nc2ncc(Cl)cc2[nH]1)c1c[nH]c2ccccc12 | 11.7847 |
22,415,383 | Cc1cc(OCC(=O)NCc2ccccn2)cc(C)c1Br | 7.4867 |
49,726,530 | N#Cc1cc(C#N)c(SCC(=O)NCC2CCCO2)nc1N | 12.09 |
26,665,886 | CC(C)NC(=S)Nc1c(N)[nH]c(=O)[nH]c1=O | 15.3143 |
57,265,457 | NC(=O)c1ccsc1NC(=O)COC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1 | 7.4243 |
17,412,007 | O=C(N/N=C/c1ccc(OCC(=O)N2CCCCC2)cc1)c1ccccc1 | 14.1889 |
24,802,520 | Cc1nc2sc(C(=O)c3ccccc3)c(N)c2c(C)c1C | 11.6635 |
14,743,301 | CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C3CCS(=O)(=O)C3)C2=O)cc1 | 13.3355 |
22,411,091 | CNS(=O)(=O)c1ccc2c(c1)NC(=O)C1CCCN21 | 14.5514 |
49,828,854 | COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@@H](C)C(=O)NCc2ccco2)C(=O)[C@]31C | -12.4917 |
49,676,282 | COc1ccc(OCCN(C)CC(=O)Nc2ccccc2SC)cc1 | 3.4535 |
47,203,560 | COc1nc(NCCO)nc(Nc2cc(Cl)ccc2OC)n1 | 12.9283 |
14,726,607 | Cn1c(SCC(=O)NC2CCCCC2)nnc1-c1cccc(N)c1 | 12.0212 |
49,731,208 | COC(=O)c1cc(S(=O)(=O)N(C)Cc2ccco2)c[nH]1 | 8.2616 |
56,319,014 | Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)c1ccc(Cl)c(N)c1 | -2.9193 |
22,406,190 | Cc1ccc(NC(=O)C(CC(C)C)NC(N)=O)cc1Cl | -2.5043 |
14,719,231 | CCNC(=O)C(Sc1ccccc1)c1ccccc1 | 4.7235 |
49,732,566 | CC(=O)c1cccc(CN2CCc3ccc(NC(=O)C4CCCO4)cc3C2)c1 | 17.5205 |
24,810,634 | C/C(=N\N=C1\NC(=O)CS1)c1cccs1 | 13.4438 |
865,524 | CCCc1nc2oc3cc(OC)ccc3c(=O)c2c(=O)n1Cc1ccco1 | 2.5256 |
24,825,257 | O=C(C1=C[C@H](C2CC2)C[C@H](OCCCCO)O1)N1CCN(Cc2ccccc2)CC1 | -1.3188 |
26,726,922 | COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)o1 | 9.1811 |
49,821,243 | CC(C)(Oc1ccc(Cl)cc1)C(=O)NNC(=O)c1ccc(Br)o1 | 11.4966 |
14,734,036 | Cc1cc(N2CCN(c3ccccc3)CC2)nc(-c2ccccc2O)n1 | 1.3281 |
49,723,102 | COc1cc(NC(=O)C2=CC(c3cccs3)=NS(=O)(=O)N2C)cc(OC)c1OC | 1.6734 |
26,729,965 | O=C(Nc1cccc(Cl)c1)Nc1sccc1-c1nc2ccccc2s1 | 19.64658 |
22,410,760 | O=C(NN=C1C2CC3CC(C2)CC1C3)c1cccc(S(=O)(=O)N2CCOCC2)c1 | 10.6959 |
4,256,340 | Cc1ccc(-n2c(N)c(-c3nc4ccccc4n3C)sc2=S)cc1 | 6.9433 |
17,385,890 | c1ccc(CSc2nnc(-c3ccccn3)n2-c2ccccc2)cc1 | 3.3227 |
49,680,220 | CC(=O)Nc1c2c(nn1-c1ccccc1C)CS(=O)C2 | 9.688 |
24,790,466 | Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(CO)(CC2CCCCO2)CC1 | -7.4022 |
26,730,009 | CCn1nc(C)cc1C(=O)n1nc(C)c(Sc2ncccn2)c1C | 6.3398 |
24,810,910 | O=[N+]([O-])/C=C1\NCCN1Cc1ccc(Cl)nc1 | 11.0121 |
17,509,301 | Cc1cc(=O)n(C)c(=O)n1CCCCCCOc1ccc([N+](=O)[O-])cc1 | -11.1318 |
16,953,952 | CSc1cccc(NC(=O)COc2cccc3ccccc23)c1 | 15.8378 |
4,245,690 | Cc1ccc(-c2noc(CSc3nc(N)cc(N)n3)n2)cc1 | -3.5083 |
17,431,704 | Cc1cnn(-c2cc(N/N=C/c3cccc(F)c3)ncn2)c1 | 15.0495 |
51,086,939 | O=C(CSc1nc(=O)n(CCN2CCOCC2)c2c1CCC2)Nc1ccc(OC(F)(F)F)cc1 | -40.2463 |
22,400,504 | O=C(Cn1cnc2nc3n(c2c1=O)CCC3)NCc1ccccc1 | 4.6746 |
847,945 | Cc1nc(N)c(C#N)c(-c2ccccc2)c1C | 1.7563 |
24,808,426 | CC(C)CNC(=O)Cn1nc(C(F)(F)F)c2c1CCCC2 | 4.0093 |
49,649,045 | CCN(CC)CCCNc1nc2ccccc2c2nc(-c3ccncc3)nn12 | -34.5567 |
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