zincid
stringlengths 8
16
| smiles
stringlengths 9
107
| dockscore
float64 -118.83
39.4
| id
stringlengths 12
12
| scaffold
stringlengths 5
102
⌀ | mwt
float64 249
349
| clogp
float64 -5.12
4.16
| tpsa
float64 0
234
|
|---|---|---|---|---|---|---|---|
ZINC000348980920 | CC(C)Cc1ncc(NC(=O)NC[C@@H]2CC=CCC2)cn1 | -32.19 | SCB-10358355 | O=C(NC[C@@H]1CC=CCC1)Nc1cncnc1 | 288.195011 | 3.1529 | 66.91 |
ZINC000348980922 | C=CCN(Cc1ccc(Cl)s1)C(=O)c1csc(O)n1 | -30.23 | SCB-86496559 | O=C(NCc1cccs1)c1cscn1 | 313.995047 | 3.392 | 53.43 |
ZINC000348980925 | CC(C)Cc1ncc(NC(=O)N2C[C@@H]3CC[C@@H](O)[C@H]3C2)cn1 | -28.84 | SCB-89000180 | O=C(Nc1cncnc1)N1C[C@@H]2CCC[C@H]2C1 | 304.189926 | 1.9097 | 78.35 |
ZINC000348980924 | Cc1cc(-n2cncn2)ccc1C(=O)Nc1cc(CCC(C)C)[nH]n1 | -39.52 | SCB-65272272 | O=C(Nc1cc[nH]n1)c1ccc(-n2cncn2)cc1 | 338.185509 | 3.13972 | 88.49 |
ZINC000348980927 | CC(C)Cc1ncc(NC(=O)N2C[C@@H]3CC[C@H](O)[C@H]3C2)cn1 | -36.38 | SCB-11678441 | O=C(Nc1cncnc1)N1C[C@@H]2CCC[C@H]2C1 | 304.189926 | 1.9097 | 78.35 |
ZINC000348980926 | CC(C)Cc1ncc(NC(=O)N2C[C@@H]3CC[C@@H](O)[C@@H]3C2)cn1 | -32.88 | SCB-70233735 | O=C(Nc1cncnc1)N1C[C@H]2CCC[C@H]2C1 | 304.189926 | 1.9097 | 78.35 |
ZINC000282248665 | COC[C@@H](NC(=O)c1ccncc1C(F)(F)F)[C@H]1CCCO1 | -26.97 | SCB-58957267 | O=C(NC[C@H]1CCCO1)c1ccncc1 | 318.119127 | 2.0242 | 60.45 |
ZINC000282248666 | CCC(CC)[C@@H]1C[C@@H](NC(=O)c2cc(=O)c(OC)co2)CCO1 | -37.63 | SCB-99153986 | O=C(NC1CCOCC1)c1cc(=O)cco1 | 323.173273 | 2.362 | 77.77 |
ZINC000282248660 | COC[C@H](NC(=O)c1ccncc1C(F)(F)F)[C@@H]1CCCO1 | -26.37 | SCB-88540833 | O=C(NC[C@@H]1CCCO1)c1ccncc1 | 318.119127 | 2.0242 | 60.45 |
ZINC000282248661 | Cc1cc(C(=O)N[C@H]2CCC(=O)N[C@@H]2C)c(C)n1-c1ccccn1 | -35.1 | SCB-37491579 | O=C1CC[C@H](NC(=O)c2ccn(-c3ccccn3)c2)CN1 | 326.174276 | 1.88604 | 76.02 |
ZINC000282248669 | Cc1ccc(C(=O)NCCNC(=O)N[C@H](C)C(=O)NCCF)cc1 | -32.08 | SCB-11205569 | c1ccccc1 | 338.175419 | 0.49822 | 99.33 |
ZINC000120688875 | CC(C)[C@@](C)(C#N)NC(=O)Cc1ccc([N+](=O)[O-])cc1 | -31.24 | SCB-79830815 | c1ccccc1 | 275.126991 | 2.19178 | 96.03 |
ZINC000004840461 | O=C(NCc1nc(-c2ccccc2)no1)C(Cl)(Cl)Cl | -60.29 | SCB-11410126 | c1ccc(-c2ncon2)cc1 | 318.96821 | 2.723 | 68.02 |
ZINC000369864670 | Cn1c([C@@H](NC(=O)NCCF)c2ccccc2)nc2ccccc21 | -25.04 | SCB-45093829 | c1ccc(Cc2nc3ccccc3[nH]2)cc1 | 326.154289 | 2.9314 | 58.95 |
ZINC000004840469 | CC(=O)Nc1ccc(NC(=O)C(=O)NC[C@@H]2CCCO2)cc1 | -37.68 | SCB-10421571 | O=C(NC[C@@H]1CCCO1)C(=O)Nc1ccccc1 | 305.137556 | 0.8787 | 96.53 |
ZINC000344051061 | COCCc1ccccc1NC(=O)C1=CCOCC1 | -38.79 | SCB-56876528 | O=C(Nc1ccccc1)C1=CCOCC1 | 261.136493 | 2.1607 | 47.56 |
ZINC000344051063 | COCC[C@]1(NC(=O)C[C@H](C)CC(=O)OC)CCOC1 | -24.19 | SCB-82029372 | C1CCOC1 | 287.173273 | 0.8875 | 73.86 |
ZINC000427748889 | Cc1nn(C)cc1S(=O)(=O)Nc1noc2ccc(Cl)cc12 | -48.64 | SCB-99098749 | O=S(=O)(Nc1noc2ccccc12)c1cn[nH]c1 | 326.024039 | 2.32392 | 90.02 |
ZINC000419649539 | C[C@@H](CCN)NC(=O)C(=O)N[C@@H](c1ccc(F)cc1)C1CCC1 | -22.77 | SCB-84477295 | c1ccc(CC2CCC2)cc1 | 321.185255 | 1.6366 | 84.22 |
ZINC000344051064 | COCC[C@]1(NC(=O)C[C@@H](C)CC(=O)OC)CCOC1 | -24.86 | SCB-67531094 | C1CCOC1 | 287.173273 | 0.8875 | 73.86 |
ZINC000344051067 | CC(C)(C)n1cnc(NC(=O)Cc2ccc(O)cc2)n1 | -39.8 | SCB-47615397 | O=C(Cc1ccccc1)Nc1nc[nH]n1 | 274.142976 | 1.9199 | 80.04 |
ZINC000419649535 | C[C@H](CCN)NC(=O)C(=O)N[C@@H](c1ccc(F)cc1)C1CCC1 | -25.3 | SCB-10194241 | c1ccc(CC2CCC2)cc1 | 321.185255 | 1.6366 | 84.22 |
ZINC000419649534 | CCC[C@@H](NC(=O)C(=O)NC[C@H](N)C(C)C)C1CCCCC1 | -24.31 | SCB-45285205 | C1CCCCC1 | 311.257277 | 1.9511 | 84.22 |
ZINC000419649537 | C[C@@H](CCN)NC(=O)C(=O)N[C@H](c1ccc(F)cc1)C1CCC1 | -20.87 | SCB-67727092 | c1ccc(CC2CCC2)cc1 | 321.185255 | 1.6366 | 84.22 |
ZINC000419649531 | CCC[C@H](NC(=O)C(=O)NC[C@H](N)C(C)C)C1CCCCC1 | -22.9 | SCB-11281843 | C1CCCCC1 | 311.257277 | 1.9511 | 84.22 |
ZINC000375158235 | c1ccc(CCN2CCC(c3noc(C4CC4)n3)CC2)cc1 | -21.88 | SCB-95862101 | c1ccc(CCN2CCC(c3noc(C4CC4)n3)CC2)cc1 | 297.184112 | 3.3691 | 42.16 |
ZINC000419649533 | C[C@H](CCN)NC(=O)C(=O)N[C@H](c1ccc(F)cc1)C1CCC1 | -22.95 | SCB-41236634 | c1ccc(CC2CCC2)cc1 | 321.185255 | 1.6366 | 84.22 |
ZINC000419649532 | CCC[C@@H](NC(=O)C(=O)NC[C@@H](N)C(C)C)C1CCCCC1 | -24.18 | SCB-31419442 | C1CCCCC1 | 311.257277 | 1.9511 | 84.22 |
ZINC000570383745 | CCO[C@H]1C[C@@H](N2C(=O)N[C@@H](c3ccc(Cl)cc3Cl)C2=O)C1 | -39.14 | SCB-10873627 | O=C1N[C@@H](c2ccccc2)C(=O)N1C1CCC1 | 342.053798 | 3.1538 | 58.64 |
ZINC000285021116 | COC(=O)C[C@H](C)NC(=O)[C@](C)(O)CSc1cccc(F)c1 | -31.33 | SCB-23008555 | c1ccccc1 | 329.109707 | 1.7366 | 75.63 |
ZINC000125166790 | CC[C@@H]1CCN(CCOc2ccc(C#N)cc2OC)C1 | -21.93 | SCB-11369271 | c1ccc(OCCN2CCCC2)cc1 | 274.168128 | 2.67758 | 45.49 |
ZINC000125166794 | C[C@H]1CCC[C@@H](C)N(CC(=O)Nc2cccc(S(N)(=O)=O)c2)C1 | -32.88 | SCB-65159922 | O=C(CN1CCCCCC1)Nc1ccccc1 | 339.161663 | 1.783 | 92.5 |
ZINC000274196130 | COc1ccc2c(c1)CCC[C@H]2CNC(=O)N[C@@H]1CCSC1 | -23.8 | SCB-42995974 | O=C(NC[C@@H]1CCCc2ccccc21)N[C@@H]1CCSC1 | 320.155849 | 2.9198 | 50.36 |
ZINC000274196133 | c1ccc(-n2cnc3c2CCN(CCCC2CCOCC2)C3)cc1 | -31.6 | SCB-10069859 | c1ccc(-n2cnc3c2CCN(CCCC2CCOCC2)C3)cc1 | 325.215412 | 3.4372 | 30.29 |
ZINC000274196132 | COc1ccc2c(c1)CCC[C@@H]2CNC(=O)N[C@@H]1CCSC1 | -32.64 | SCB-10544617 | O=C(NC[C@H]1CCCc2ccccc21)N[C@@H]1CCSC1 | 320.155849 | 2.9198 | 50.36 |
ZINC000338937513 | Cc1nn(-c2ccccn2)c(C)c1CN1CCN(C)c2ccccc21 | -26.38 | SCB-16329515 | c1ccc(-n2cc(CN3CCNc4ccccc43)cn2)nc1 | 333.195346 | 3.34054 | 37.19 |
ZINC000338937512 | O=C(NCCNc1ccc2ccccc2n1)NCc1cccc(O)c1 | -47.01 | SCB-10282150 | O=C(NCCNc1ccc2ccccc2n1)NCc1ccccc1 | 336.158626 | 2.8517 | 86.28 |
ZINC000338937510 | COc1cc(CNC(=O)NCCCc2cnn(C)c2)cc(OC)c1O | -37.03 | SCB-87193078 | O=C(NCCCc1cn[nH]c1)NCc1ccccc1 | 348.179755 | 1.5749 | 97.64 |
ZINC000338937516 | COC(=O)[C@H](N[C@@H]1CC[C@@H]1C1CCC1)c1ccc(OC)cc1 | -27.22 | SCB-10393314 | c1ccc(CN[C@@H]2CC[C@@H]2C2CCC2)cc1 | 303.183444 | 3.0776 | 47.56 |
ZINC000338937514 | CCN(Cc1cccc(F)c1)Cc1cnc2c(c1)c(C)nn2C | -36.9 | SCB-58428194 | c1ccc(CNCc2cnc3[nH]ncc3c2)cc1 | 312.175025 | 3.43792 | 33.95 |
ZINC000451357320 | Cc1ccncc1CN(C)C(=O)C(C)(C)OC(C)C | -24.31 | SCB-75852903 | c1ccncc1 | 264.183778 | 2.55202 | 42.43 |
ZINC000492120402 | COc1ccc(/C=C/C(=O)N[C@H]2CCc3n[nH]cc3C2)cc1Cl | -34.7 | SCB-52249857 | O=C(/C=C/c1ccccc1)N[C@H]1CCc2n[nH]cc2C1 | 331.108754 | 2.7586 | 67.01 |
ZINC000338937519 | CC(C)CCN(C(=O)[C@@H]1CCNC(=O)C1)C1CCCC1 | -30.83 | SCB-54051388 | O=C1C[C@H](C(=O)NC2CCCC2)CCN1 | 280.215078 | 2.3299 | 49.41 |
ZINC000338937518 | CCOCCO[C@@H]1CCN(S(=O)(=O)Cc2c(C)cccc2C)C1 | -27.13 | SCB-76548025 | O=S(=O)(Cc1ccccc1)N1CCCC1 | 341.166079 | 2.26064 | 55.84 |
ZINC000161555755 | CC(C)c1nc2n(n1)C[C@H](NC(=O)N1C[C@H](C)C[C@H](C)C1)CC2 | -28.78 | SCB-36359920 | O=C(N[C@@H]1CCc2ncnn2C1)N1CCCCC1 | 319.237211 | 2.4038 | 63.05 |
ZINC000451357325 | COc1cc(CN2CCCC[C@@H]2[C@@H]2CCC[C@@H]2O)ccc1[N+](=O)[O-] | -18.98 | SCB-59096764 | c1ccc(CN2CCCC[C@@H]2C2CCCC2)cc1 | 334.189257 | 3.1189 | 75.84 |
ZINC000451357326 | COc1cc(CN2CCCC[C@@H]2[C@@H]2CCC[C@H]2O)ccc1[N+](=O)[O-] | -22.31 | SCB-81482855 | c1ccc(CN2CCCC[C@@H]2C2CCCC2)cc1 | 334.189257 | 3.1189 | 75.84 |
ZINC000427748887 | COC(=O)[C@@H](CC1CCCCC1)NC(=O)COCCc1ccccc1 | -29.06 | SCB-30343634 | O=C(COCCc1ccccc1)NCCC1CCCCC1 | 347.209658 | 2.8739 | 64.63 |
ZINC000152941516 | CCc1ccc(S(=O)(=O)N(C)[C@@H](C)CC)cc1C(=O)O | -64.33 | SCB-36126308 | c1ccccc1 | 299.119129 | 2.3662 | 74.68 |
ZINC000152941511 | COCCCC(=O)N1CCN(C(=O)[C@H]2CCCN2C)CC1 | -28.73 | SCB-59226072 | O=C([C@H]1CCCN1)N1CCNCC1 | 297.205242 | 0.178 | 53.09 |
ZINC000152941513 | CCOCCO[C@H]1CCN(C(=O)Cc2cccc(F)c2)C1 | -31.86 | SCB-45367179 | O=C(Cc1ccccc1)N1CCCC1 | 295.158372 | 2.0222 | 38.77 |
ZINC000427748885 | CCCCOCC(=O)N[C@@H](CC1CCCCC1)C(=O)OC | -22.81 | SCB-72465326 | C1CCCCC1 | 299.209658 | 2.4313 | 64.63 |
ZINC000416977918 | CCN(CC)Cc1cccc(CNC(=O)N2CCC(N)CC2)c1 | -17.08 | SCB-74690093 | O=C(NCc1ccccc1)N1CCCCC1 | 318.241962 | 2.1611 | 61.6 |
ZINC000272146946 | CCCc1csc(NC(=O)N[C@@H](C)[C@@H]2CCCCO2)n1 | -31.49 | SCB-75362909 | O=C(NC[C@@H]1CCCCO1)Nc1nccs1 | 297.151098 | 3.1747 | 63.25 |
ZINC000570383748 | O=C(CN=c1[nH]oc2ccc(Cl)cc12)N1CCNCC1 | -37.16 | SCB-77346802 | O=C(CN=c1[nH]oc2ccccc12)N1CCNCC1 | 294.088353 | 0.7468 | 73.63 |
ZINC000451583279 | CC(C)(C)CC[C@@H](CO)NC(=O)[C@H](O)C1CCC1 | -21.71 | SCB-83911526 | C1CCC1 | 257.199094 | 1.4508 | 69.56 |
ZINC000451583278 | CC(C)(C)CC[C@H](CO)NC(=O)[C@@H](O)C1CCC1 | -24.61 | SCB-99173863 | C1CCC1 | 257.199094 | 1.4508 | 69.56 |
ZINC000176703648 | CC(=O)N1CCC[C@H](C(=O)Nc2ccc3cc([N+](=O)[O-])ccc3n2)C1 | -33.18 | SCB-98539842 | O=C(Nc1ccc2ccccc2n1)[C@H]1CCCNC1 | 342.132805 | 2.34 | 105.44 |
ZINC000176703649 | C[C@H]1CN(C(=O)NCC2(C)COC2)CC[C@@H]1c1ccccc1 | -27.78 | SCB-97553090 | O=C(NCC1COC1)N1CCC(c2ccccc2)CC1 | 302.199428 | 2.8581 | 41.57 |
ZINC000291801236 | COc1ccc(CC[S@@](=O)Cc2cc(C)ncn2)cc1 | -30.64 | SCB-20722795 | O=[S@](CCc1ccccc1)Cc1ccncn1 | 290.108899 | 2.28502 | 52.08 |
ZINC000291801237 | CCn1cc(NC(=O)N2CCN(c3cccc(F)c3)C[C@@H]2C)cn1 | -43.18 | SCB-67209848 | O=C(Nc1cn[nH]c1)N1CCN(c2ccccc2)CC1 | 331.180839 | 2.7847 | 53.4 |
ZINC000291801234 | CCn1cc(NC(=O)N2CCN(c3cccc(F)c3)C[C@H]2C)cn1 | -41.79 | SCB-53127563 | O=C(Nc1cn[nH]c1)N1CCN(c2ccccc2)CC1 | 331.180839 | 2.7847 | 53.4 |
ZINC000291801238 | Cn1c(S)nnc1CCNC(=O)c1cc(CN2CCCC2)on1 | -37.74 | SCB-11144877 | O=C(NCCc1nnc[nH]1)c1cc(CN2CCCC2)on1 | 336.136845 | 0.6601 | 89.08 |
ZINC000176703641 | C[C@@H](N(C)C(=O)NC[C@H](c1ccco1)N1CCCC1)C1(C)CC1 | -32.3 | SCB-50225899 | O=C(NCC1CC1)NC[C@H](c1ccco1)N1CCCC1 | 319.225977 | 3.2465 | 48.72 |
ZINC000451583274 | COc1cc(NC(=O)c2ccc(N3CCC3)nc2)c(C)cc1C | -36.73 | SCB-58787500 | O=C(Nc1ccccc1)c1ccc(N2CCC2)nc1 | 311.163377 | 3.16944 | 54.46 |
ZINC000423758465 | CC(C)[C@@H](CN)C(=O)N(CCc1ccccc1)Cc1cccnc1 | -26.63 | SCB-61372280 | c1ccc(CCNCc2cccnc2)cc1 | 325.215412 | 2.8838 | 59.22 |
ZINC000423758464 | CC(C)[C@H](CN)C(=O)N(CCc1ccccc1)Cc1cccnc1 | -28.23 | SCB-74702082 | c1ccc(CCNCc2cccnc2)cc1 | 325.215412 | 2.8838 | 59.22 |
ZINC000423758467 | Cc1[nH]nc2ncc(NC(=O)[C@H]3CC[C@@H](N)C3)cc12 | -32.59 | SCB-83827934 | O=C(Nc1cnc2n[nH]cc2c1)C1CCCC1 | 259.14331 | 1.33222 | 96.69 |
ZINC000423758466 | Cc1[nH]nc2ncc(NC(=O)[C@@H]3CC[C@H](N)C3)cc12 | -30.08 | SCB-72885622 | O=C(Nc1cnc2n[nH]cc2c1)C1CCCC1 | 259.14331 | 1.33222 | 96.69 |
ZINC000423758461 | Cc1[nH]nc2ncc(NC(=O)c3ccc4c(c3)CCNCC4)cc12 | -29.67 | SCB-65221705 | O=C(Nc1cnc2n[nH]cc2c1)c1ccc2c(c1)CCNCC2 | 321.15896 | 2.20682 | 82.7 |
ZINC000423758460 | NC[C@H]1CC[C@@H](C(=O)N(CCc2ccccc2)Cc2cccnc2)O1 | -26.49 | SCB-10600180 | O=C([C@@H]1CCCO1)N(CCc1ccccc1)Cc1cccnc1 | 339.194677 | 2.1592 | 68.45 |
ZINC000423758463 | CN(CCN(C)C1CCCCC1)C(=O)C[C@H]1CCNC1 | -4.11 | SCB-14733117 | O=C(C[C@H]1CCNC1)NCCNC1CCCCC1 | 281.246713 | 1.7089 | 35.58 |
ZINC000423758462 | CN(CCN(C)C1CCCCC1)C(=O)C[C@@H]1CCNC1 | -6.8 | SCB-94701413 | O=C(C[C@@H]1CCNC1)NCCNC1CCCCC1 | 281.246713 | 1.7089 | 35.58 |
ZINC000423758469 | Cc1[nH]nc2ncc(NC(=O)[C@@H]3CC[C@@H](N)C3)cc12 | -35.3 | SCB-28637688 | O=C(Nc1cnc2n[nH]cc2c1)C1CCCC1 | 259.14331 | 1.33222 | 96.69 |
ZINC000423758468 | Cc1[nH]nc2ncc(NC(=O)[C@H]3CC[C@H](N)C3)cc12 | -32.36 | SCB-80552119 | O=C(Nc1cnc2n[nH]cc2c1)C1CCCC1 | 259.14331 | 1.33222 | 96.69 |
ZINC000417390200 | COC(=O)[C@H](C)c1ccc(NC(=O)NCC(C)(C)OCC2CC2)cc1 | -28.31 | SCB-32061333 | O=C(NCCOCC1CC1)Nc1ccccc1 | 348.204907 | 3.2898 | 76.66 |
ZINC000417390201 | COC(=O)[C@@H](C)c1ccc(NC(=O)NCC(C)(C)OCC2CC2)cc1 | -21.21 | SCB-11401396 | O=C(NCCOCC1CC1)Nc1ccccc1 | 348.204907 | 3.2898 | 76.66 |
ZINC000549011255 | CO[C@@H](C)c1nc(=N[C@H]2Cc3cccc(O)c3C2)s[nH]1 | -57.06 | SCB-27201969 | c1ccc2c(c1)CC(N=c1nc[nH]s1)C2 | 291.104148 | 1.9523 | 70.5 |
ZINC000191804350 | CCn1cc([C@H]2CN(C(=O)c3c(OC)cccc3OC)CCO2)cn1 | -36.55 | SCB-35292046 | O=C(c1ccccc1)N1CCO[C@@H](c2cn[nH]c2)C1 | 345.168856 | 2.1339 | 65.82 |
ZINC000273673035 | CCCCOc1ncccc1CNS(=O)(=O)[C@H]1CCCOC1 | -26.48 | SCB-10807342 | O=S(=O)(NCc1cccnc1)[C@H]1CCCOC1 | 328.145678 | 1.8589 | 77.52 |
ZINC000273673034 | O=C(NC1CC1)N[C@@H]1CCN(C(=O)[C@@H](O)CCc2ccccc2)C1 | -26.71 | SCB-50618622 | O=C(NC1CC1)N[C@@H]1CCN(C(=O)CCCc2ccccc2)C1 | 331.189592 | 1.0426 | 81.67 |
ZINC000273673038 | CCCCOc1ncccc1CNS(=O)(=O)[C@@H]1CCCOC1 | -35.21 | SCB-98098115 | O=S(=O)(NCc1cccnc1)[C@@H]1CCCOC1 | 328.145678 | 1.8589 | 77.52 |
ZINC000571050909 | CSc1ccnc(N2CC[C@H](C)[S@@](=O)CC2)n1 | -29.33 | SCB-53715625 | O=[S@@]1CCCN(c2ncccn2)CC1 | 271.081304 | 1.5458 | 46.09 |
ZINC000571050908 | O=C(O)C1(C(=O)NCCOc2ccccc2F)CCCC1 | -71.26 | SCB-85639808 | O=C(NCCOc1ccccc1)C1CCCC1 | 295.121986 | 1.9657 | 75.63 |
ZINC000571050903 | Cc1ccccc1[C@]1(F)CCN(C(=O)[C@H]2C[C@@H]2C(=O)O)C1 | -67.02 | SCB-47255222 | O=C(C1CC1)N1CCC(c2ccccc2)C1 | 291.127072 | 2.11282 | 57.61 |
ZINC000571050901 | CSc1ccnc(N2CC[C@H](C)[S@](=O)CC2)n1 | -32.45 | SCB-46923330 | O=[S@]1CCCN(c2ncccn2)CC1 | 271.081304 | 1.5458 | 46.09 |
ZINC000571050907 | CSc1ccnc(N2CC[C@@H](C)[S@@](=O)CC2)n1 | -36.49 | SCB-82577214 | O=[S@@]1CCCN(c2ncccn2)CC1 | 271.081304 | 1.5458 | 46.09 |
ZINC000571050906 | CSc1ccnc(N2CC[C@@H](C)[S@](=O)CC2)n1 | -33.95 | SCB-52002209 | O=[S@]1CCCN(c2ncccn2)CC1 | 271.081304 | 1.5458 | 46.09 |
ZINC000571050905 | Cc1ccccc1[C@]1(F)CCN(C(=O)[C@@H]2C[C@@H]2C(=O)O)C1 | -54.09 | SCB-39871262 | O=C(C1CC1)N1CCC(c2ccccc2)C1 | 291.127072 | 2.11282 | 57.61 |
ZINC000571050904 | Cc1ccccc1[C@]1(F)CCN(C(=O)[C@H]2C[C@H]2C(=O)O)C1 | -43.36 | SCB-52870383 | O=C(C1CC1)N1CCC(c2ccccc2)C1 | 291.127072 | 2.11282 | 57.61 |
ZINC000340833090 | C[C@H]1C[C@H](NC(=O)c2cscc2C#N)C(=O)N1c1ccccc1 | -34.43 | SCB-71513482 | O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccsc1 | 325.088498 | 2.54358 | 73.2 |
ZINC000340833091 | C[C@H]1C[C@@H](NC(=O)c2cscc2C#N)C(=O)N1c1ccccc1 | -26.32 | SCB-43114204 | O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccsc1 | 325.088498 | 2.54358 | 73.2 |
ZINC000340833092 | CCOC(=O)c1cccc(NC(=O)C(=O)NCc2cncc(C)c2)c1 | -41.39 | SCB-65460430 | O=C(NCc1cccnc1)C(=O)Nc1ccccc1 | 341.137556 | 1.82162 | 97.39 |
ZINC000340833093 | C[C@H](CNC(=O)C(=O)N[C@H](C)[C@@H](C)c1ccccc1)Cn1cccn1 | -25.5 | SCB-34337701 | O=C(NCCCn1cccn1)C(=O)NCCc1ccccc1 | 342.205576 | 1.9438 | 76.02 |
ZINC000340833094 | C[C@H](CNC(=O)C(=O)N[C@@H](C)[C@@H](C)c1ccccc1)Cn1cccn1 | -24.85 | SCB-46908827 | O=C(NCCCn1cccn1)C(=O)NCCc1ccccc1 | 342.205576 | 1.9438 | 76.02 |
ZINC000340833095 | C[C@H](CNC(=O)C(=O)N[C@H](C)[C@H](C)c1ccccc1)Cn1cccn1 | -28.06 | SCB-63076619 | O=C(NCCCn1cccn1)C(=O)NCCc1ccccc1 | 342.205576 | 1.9438 | 76.02 |
ZINC000340833097 | C[C@H](CNC(=O)C(=O)N[C@@H](C)[C@H](C)c1ccccc1)Cn1cccn1 | -20.43 | SCB-24058747 | O=C(NCCCn1cccn1)C(=O)NCCc1ccccc1 | 342.205576 | 1.9438 | 76.02 |
ZINC000340833098 | C[C@@H]1CCC[C@H](CCNC(=O)C(=O)NC[C@@H](C)Cn2cccn2)C1 | -31.46 | SCB-10908835 | O=C(NCCCn1cccn1)C(=O)NCCC1CCCCC1 | 334.236876 | 1.968 | 76.02 |
ZINC000340833099 | CCc1c(C(=O)Nc2ncc(COC)s2)[nH]c(C)c1C(N)=O | -35.77 | SCB-10516252 | O=C(Nc1nccs1)c1ccc[nH]1 | 322.109961 | 1.83962 | 110.1 |
ZINC000301925665 | Cc1ccc(Nc2cccc(S(C)(=O)=O)c2[N+](=O)[O-])cc1 | -37.21 | SCB-50901864 | c1ccc(Nc2ccccc2)cc1 | 306.067428 | 3.05032 | 89.31 |