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
|
|---|---|---|---|---|---|---|---|
ZINC000348239335 | NC(=O)CCCCC(=O)NCc1ccc(C2CCCCC2)cc1 | -31.93 | SCB-10968555 | c1ccc(C2CCCCC2)cc1 | 316.215078 | 3.3962 | 72.19 |
ZINC000348239334 | CCOCCOC1CN(C(=O)Nc2ccc(OCC(C)C)nc2)C1 | -32.42 | SCB-47793359 | O=C(Nc1cccnc1)N1CCC1 | 337.200156 | 2.3856 | 72.92 |
ZINC000348239337 | C[C@@H](c1cnn(C)c1)N(C)C(=O)Nc1ccnc(C(=O)N(C)C)c1 | -41.22 | SCB-61930629 | O=C(NCc1cn[nH]c1)Nc1ccncc1 | 330.180424 | 1.7418 | 83.36 |
ZINC000348239336 | C[C@H](c1cnn(C)c1)N(C)C(=O)Nc1ccnc(C(=O)N(C)C)c1 | -44.9 | SCB-60225561 | O=C(NCc1cn[nH]c1)Nc1ccncc1 | 330.180424 | 1.7418 | 83.36 |
ZINC000348239331 | Cc1ccc(NC(=O)N2CC(OCC(F)F)C2)cc1OC(F)F | -28.94 | SCB-40119071 | O=C(Nc1ccccc1)N1CCC1 | 336.109705 | 3.09422 | 50.8 |
ZINC000348239330 | COCCCOC1CN(C(=O)N=c2cc(C)c(C)n[nH]2)C1 | -55.93 | SCB-61517975 | O=C(N=c1cccn[nH]1)N1CCC1 | 294.169191 | 0.78454 | 79.81 |
ZINC000348239333 | CCCC(=O)Nc1cccc(N2C(=O)NC3(CC3)C2=O)c1 | -38.45 | SCB-29985755 | O=C1NC2(CC2)C(=O)N1c1ccccc1 | 287.126991 | 2.014 | 78.51 |
ZINC000348239332 | COC(=O)c1cncc(NC(=O)N(C)CCNC(=O)N(C)C)c1 | -34.56 | SCB-73754179 | c1ccncc1 | 323.159354 | 0.6031 | 103.87 |
ZINC000253491099 | C[C@H](Sc1nnnn1C1CC1)C(=O)N1[C@H](C)CCC[C@H]1C | -38.01 | SCB-62547201 | O=C(CSc1nnnn1C1CC1)N1CCCCC1 | 309.162331 | 2.2781 | 63.91 |
ZINC000253491098 | C[C@H](Sc1nnnn1C1CC1)C(=O)N1[C@@H](C)CCC[C@@H]1C | -33.41 | SCB-43326490 | O=C(CSc1nnnn1C1CC1)N1CCCCC1 | 309.162331 | 2.2781 | 63.91 |
ZINC000079021295 | NC(=O)CCCNC(=O)Cn1nc2n(c1=O)CCCCC2 | -29.91 | SCB-76646577 | O=c1[nH]nc2n1CCCCC2 | 295.16444 | -0.8471 | 112.01 |
ZINC000192604707 | CNC(=O)CNC(=O)Nc1nc2c(s1)CCCC2 | -33.47 | SCB-43137928 | c1nc2c(s1)CCCC2 | 268.099397 | 0.8894 | 83.12 |
ZINC000192604706 | CCCNc1ccc(CNC(=O)N[C@H](C)C(=O)NC(C)(C)C)cc1 | -34.31 | SCB-52673584 | c1ccccc1 | 334.236876 | 2.6109 | 82.26 |
ZINC000079021290 | NC(=O)CCCNC(=O)/C=C/c1ccc(-c2ccccc2F)s1 | -28.13 | SCB-91284388 | c1ccc(-c2cccs2)cc1 | 332.099477 | 2.9491 | 72.19 |
ZINC000351078333 | C=CCn1c(-c2ccc[nH]2)nnc1N1CC[C@H](C)C[C@H](C)C1 | -28.45 | SCB-47464966 | c1c[nH]c(-c2nnc(N3CCCCCC3)[nH]2)c1 | 299.210996 | 3.3316 | 49.74 |
ZINC000192604708 | CC(=O)N[C@H](C)C(=O)N[C@@H]1C[C@@H](C)CC[C@H]1C(C)C | -33.34 | SCB-10214682 | C1CCCCC1 | 268.215078 | 2.088 | 58.2 |
ZINC000253491095 | CC(=O)NCCCCCC(=O)Nc1nc2c(C)cccc2s1 | -37.36 | SCB-70526987 | c1ccc2scnc2c1 | 319.135448 | 3.23972 | 71.09 |
ZINC000274231496 | Cc1cccc(S(=O)(=O)CCCn2nc(C)c(C)c(C#N)c2=O)c1 | -32.75 | SCB-99537322 | O=c1cccnn1CCCS(=O)(=O)c1ccccc1 | 345.114712 | 1.90424 | 92.82 |
ZINC000270909467 | C[C@H]1OCC[C@@H]1NC(=O)N1CCn2c(nnc2-c2ccccc2)C1 | -28.59 | SCB-34180034 | O=C(N[C@H]1CCOC1)N1CCn2c(nnc2-c2ccccc2)C1 | 327.169525 | 1.6477 | 72.28 |
ZINC000270909466 | CCOC(=O)CC[C@@H](C)NC(=O)c1csc(NC2CC2)n1 | -34.62 | SCB-10943281 | c1csc(NC2CC2)n1 | 311.130363 | 2.179 | 80.32 |
ZINC000189132573 | Cc1ccc2c(n1)OCCN2C(=O)c1ccccc1-c1nc(C)no1 | -35.26 | SCB-42345236 | O=C(c1ccccc1-c1ncno1)N1CCOc2ncccc21 | 336.12224 | 2.78764 | 81.35 |
ZINC000270909463 | C[C@@H]1OCC[C@@H]1NC(=O)N1CCn2c(nnc2-c2ccccc2)C1 | -31.19 | SCB-39709370 | O=C(N[C@H]1CCOC1)N1CCn2c(nnc2-c2ccccc2)C1 | 327.169525 | 1.6477 | 72.28 |
ZINC000270909461 | O=C(NCCCc1nnc2n1CCCC2)c1csc(NC2CC2)n1 | -36.74 | SCB-91586370 | O=C(NCCCc1nnc2n1CCCC2)c1csc(NC2CC2)n1 | 346.15758 | 2.0078 | 84.73 |
ZINC000351078336 | CC(C)C[C@@H]1C[C@@H](c2nc(-c3ccn4cncc4c3)no2)CC(=O)N1 | -32.74 | SCB-27719031 | O=C1C[C@H](c2nc(-c3ccn4cncc4c3)no2)CCN1 | 339.169525 | 2.7926 | 85.32 |
ZINC000270909469 | CCOC(=O)CC[C@H](C)NC(=O)c1csc(NC2CC2)n1 | -46.89 | SCB-65173880 | c1csc(NC2CC2)n1 | 311.130363 | 2.179 | 80.32 |
ZINC000427714669 | Cc1ccc(C)c(C(=O)c2ccccc2C(=O)N[C@H](C)CC(=O)O)c1 | -59.1 | SCB-87094049 | O=C(c1ccccc1)c1ccccc1 | 339.147058 | 3.12744 | 83.47 |
ZINC000427714668 | Cc1ccc(C)c(C(=O)c2ccccc2C(=O)N[C@@H](C)CC(=O)O)c1 | -66.83 | SCB-10731044 | O=C(c1ccccc1)c1ccccc1 | 339.147058 | 3.12744 | 83.47 |
ZINC000357268873 | CCC1(CC)CCN(c2cncc(-n3ccnc3C)n2)C1 | -39.43 | SCB-69811911 | c1cn(-c2cncc(N3CCCC3)n2)cn1 | 285.195346 | 2.98722 | 46.84 |
ZINC000571115946 | Cn1ccnc1[C@H](NC(=O)NC1(C(F)F)CC1)C1CC1 | -37.63 | SCB-78011172 | O=C(NC1CC1)N[C@@H](c1ncc[nH]1)C1CC1 | 284.144868 | 1.9681 | 58.95 |
ZINC000427714666 | O=C(CCc1ccncn1)Nc1cc(F)cc(Cl)c1O | -45.1 | SCB-29576490 | O=C(CCc1ccncn1)Nc1ccccc1 | 295.052382 | 2.546 | 75.11 |
ZINC000177813430 | O=C1C[C@H](C(=O)N2CCC[C@@H]2Cn2ccnc2)c2ccccc2N1 | -34.95 | SCB-63591059 | O=C1C[C@H](C(=O)N2CCC[C@@H]2Cn2ccnc2)c2ccccc2N1 | 324.158626 | 2.0001 | 67.23 |
ZINC000177813431 | CC1=NN(c2ccc(C(=O)N[C@@H]3CCCC[C@@H]3C(N)=O)cc2)CC1 | -30.75 | SCB-66567729 | O=C(NC1CCCCC1)c1ccc(N2CCC=N2)cc1 | 328.189926 | 2.0465 | 87.79 |
ZINC000335675630 | CCn1c(-c2ccc[nH]2)nnc1N1CC[C@H]2CCC[C@H]21 | -27.96 | SCB-80845998 | c1c[nH]c(-c2nnc(N3CC[C@H]4CCC[C@H]43)[nH]2)c1 | 271.179696 | 2.6719 | 49.74 |
ZINC000177813437 | COc1ccc(CCNC(=O)C[C@H]2CCCO2)c(Cl)c1 | -31.07 | SCB-21693226 | O=C(C[C@H]1CCCO1)NCCc1ccccc1 | 297.113171 | 2.5764 | 47.56 |
ZINC000043141397 | CC(=O)NCCNC(=O)NCCCCN1C[C@H](C)C[C@@H](C)C1 | -3.19 | SCB-99597539 | C1CCNCC1 | 312.252526 | 1.1798 | 73.47 |
ZINC000188072137 | CCCCS[C@@H](C)C(=O)N(C)CC1(O)CCOCC1 | -24.5 | SCB-35652341 | C1CCOCC1 | 289.171165 | 1.9081 | 49.77 |
ZINC000077669857 | C[C@@H](CN1CCCC1=O)NC(=O)N[C@H](C)c1ccc(F)cc1Cl | -40.77 | SCB-95522669 | O=C(NCCN1CCCC1=O)NCc1ccccc1 | 341.130633 | 2.8502 | 61.44 |
ZINC000077669850 | C[C@@H](NC(=O)N1CCC(CC(N)=O)CC1)c1ccc(F)cc1Cl | -35.3 | SCB-63177273 | O=C(NCc1ccccc1)N1CCCCC1 | 341.130633 | 2.8371 | 75.43 |
ZINC000013579617 | O=C1[C@@H]2CC=CC[C@H]2C(=O)N1c1ccc(S)cc1 | -63.73 | SCB-29451015 | O=C1[C@@H]2CC=CC[C@H]2C(=O)N1c1ccccc1 | 259.0667 | 2.4309 | 37.38 |
ZINC000006610946 | CC(=O)c1ccc(S(=O)(=O)N(C)Cc2ccccc2F)cc1 | -34.14 | SCB-14546847 | O=S(=O)(NCc1ccccc1)c1ccccc1 | 321.083493 | 2.849 | 54.45 |
ZINC000077669851 | CC(=O)N[C@H]1CCCN(C(=O)N[C@@H](C)c2ccc(F)cc2Cl)C1 | -32.06 | SCB-60093236 | O=C(NCc1ccccc1)N1CCCCC1 | 341.130633 | 2.8502 | 61.44 |
ZINC000077669853 | CC(=O)N[C@@H]1CCCN(C(=O)N[C@@H](C)c2ccc(F)cc2Cl)C1 | -35.26 | SCB-53949164 | O=C(NCc1ccccc1)N1CCCCC1 | 341.130633 | 2.8502 | 61.44 |
ZINC000355608876 | CC[C@@H]1C[C@H](C(=O)NCc2ccc3c(c2)COC3)CCO1 | -27.5 | SCB-11051600 | O=C(NCc1ccc2c(c1)COC2)C1CCOCC1 | 289.167794 | 2.5382 | 47.56 |
ZINC000118945782 | CNC(=O)c1ccc(OC)c(NCc2cccc3[nH]ccc23)c1 | -36.38 | SCB-36075532 | c1ccc(NCc2cccc3[nH]ccc23)cc1 | 309.147727 | 3.1482 | 66.15 |
ZINC000043625811 | C=CCNC(=O)N1CCN(C(=O)c2ccccc2OC(F)F)CC1 | -28.31 | SCB-16688943 | O=C(c1ccccc1)N1CCNCC1 | 339.139448 | 1.9414 | 61.88 |
ZINC000417604966 | C[C@@H]1CN(C(=O)NCCCC(=O)N2Cc3ccccc3C2)C[C@@H]1N | -10.67 | SCB-38308564 | O=C(CCCNC(=O)N1CCCC1)N1Cc2ccccc2C1 | 330.205576 | 1.2976 | 78.67 |
ZINC000186087645 | CCc1ccc(C(=O)N2CC[C@H](CC(C)C)C2)c(C)n1 | -26.34 | SCB-42626124 | O=C(c1cccnc1)N1CCCC1 | 274.204513 | 3.46062 | 33.2 |
ZINC000532645274 | COC(C)(C)CN(C)[C@@H]1CCN(c2cccc([N+](=O)[O-])c2)C1=O | -39.87 | SCB-10223192 | O=C1CCCN1c1ccccc1 | 321.168856 | 2.0569 | 75.92 |
ZINC000289646669 | CC(C)(COc1ncccc1C(F)(F)F)NCCc1ccncc1 | -21.07 | SCB-56221176 | c1ccc(OCCNCCc2ccncc2)nc1 | 339.155847 | 3.4851 | 47.04 |
ZINC000532645273 | COC(C)(C)CN(C)[C@H]1CCN(c2cccc([N+](=O)[O-])c2)C1=O | -37.55 | SCB-11498321 | O=C1CCCN1c1ccccc1 | 321.168856 | 2.0569 | 75.92 |
ZINC000289646665 | O=S(=O)(c1cc[nH]n1)N1CCN(CCCCc2ccccc2)CC1 | -39.13 | SCB-64424091 | O=S(=O)(c1cc[nH]n1)N1CCN(CCCCc2ccccc2)CC1 | 348.161997 | 1.7389 | 69.3 |
ZINC000187377593 | COCCN(Cc1ccc(C)o1)Cc1c(Cl)cnn1C | -26.24 | SCB-53536367 | c1coc(CNCc2ccn[nH]2)c1 | 297.124405 | 2.62352 | 43.43 |
ZINC000187377592 | C[C@H](NC(=O)CC1CCCCC1)C(=O)N[C@H]1CCCC[C@@H]1O | -31.44 | SCB-33886306 | O=C(CC1CCCCC1)NCC(=O)NC1CCCCC1 | 310.225643 | 1.8812 | 78.43 |
ZINC000187377594 | C[C@@H](NC(=O)c1ccc(-c2ccccc2OC(F)(F)F)o1)C(N)=O | -32.4 | SCB-49509806 | c1ccc(-c2ccco2)cc1 | 342.082742 | 2.4488 | 94.56 |
ZINC000187377596 | Cc1nc2ccccc2cc1C(=O)NC[C@@H]1CCC(C)(C)O1 | -27.6 | SCB-77570155 | O=C(NC[C@@H]1CCCO1)c1cnc2ccccc2c1 | 298.168128 | 3.23062 | 51.22 |
ZINC000294665099 | COc1nccc(CN2CCS[C@@H](C)[C@H]2c2ccccc2)n1 | -26.69 | SCB-16896675 | c1ccc([C@@H]2CSCCN2Cc2ccncn2)cc1 | 315.140533 | 3.1638 | 38.25 |
ZINC000334838596 | Cc1noc(C(C)C)c1C(=O)N1CCC[C@@H](C)[C@H]1C | -39.73 | SCB-37592647 | O=C(c1cnoc1)N1CCCCC1 | 264.183778 | 3.36702 | 46.34 |
ZINC000334838591 | O=C([C@@H]1CC12CCCCC2)N1CCC(F)(F)[C@H](CO)C1 | -23.83 | SCB-21726523 | O=C([C@@H]1CC12CCCCC2)N1CCCCC1 | 287.169685 | 2.4329 | 40.54 |
ZINC000294665091 | Cc1nn(C(C)C)c(C)c1CC(=O)N[C@@H](C)C(=O)NCCF | -28.47 | SCB-69812684 | c1cn[nH]c1 | 312.196154 | 1.21374 | 76.02 |
ZINC000049177192 | C[C@@H]1CN(c2ncnc3ccccc23)CC(C)(C)O1 | -26.62 | SCB-55888623 | c1ccc2c(N3CCOCC3)ncnc2c1 | 257.152812 | 2.6335 | 38.25 |
ZINC000294665095 | CCn1nc(C)c(CNc2cccc(NC(=O)[C@H](C)OC)c2)n1 | -32.29 | SCB-87331634 | c1ccc(NCc2cn[nH]n2)cc1 | 317.185175 | 2.19192 | 81.07 |
ZINC000294665094 | CCOC1CN(C(=O)[C@@H]2CC(=O)N(C)[C@@H]2c2cccnc2)C1 | -32.69 | SCB-44236021 | O=C1C[C@@H](C(=O)N2CCC2)[C@@H](c2cccnc2)N1 | 303.158292 | 0.8483 | 62.74 |
ZINC000287764111 | CCCO[C@H]1CCCN(C(=O)Cn2cc(Cl)cn2)CC1 | -30.64 | SCB-28239328 | O=C(Cn1cccn1)N1CCCCCC1 | 299.140055 | 2.3442 | 47.36 |
ZINC000434250354 | CN1C[C@H](C(=O)N2CC[C@@](C)(CCc3ccccc3)C2)CC1=O | -29.16 | SCB-83396404 | O=C1C[C@@H](C(=O)N2CCC(CCc3ccccc3)C2)CN1 | 314.199428 | 2.3361 | 40.62 |
ZINC000434250355 | COC[C@H](C)CC(=O)N1CCCCC[C@H]1CC(=O)c1ccco1 | -38.63 | SCB-10669598 | O=C(C[C@@H]1CCCCCN1)c1ccco1 | 321.194008 | 3.2962 | 59.75 |
ZINC000434250356 | COC[C@@H](C)CC(=O)N1CCCCC[C@H]1CC(=O)c1ccco1 | -39.1 | SCB-34751460 | O=C(C[C@@H]1CCCCCN1)c1ccco1 | 321.194008 | 3.2962 | 59.75 |
ZINC000422194308 | CC[C@H](NC(=O)N(C)C[C@@H]1CCCN1C)c1cccc([N+](=O)[O-])c1 | -26.04 | SCB-73066673 | O=C(NCc1ccccc1)NC[C@@H]1CCCN1 | 334.200491 | 2.7815 | 78.72 |
ZINC000434250351 | CN1C[C@H](C(=O)N2CC[C@](C)(CCc3ccccc3)C2)CC1=O | -42.04 | SCB-59033354 | O=C1C[C@@H](C(=O)N2CCC(CCc3ccccc3)C2)CN1 | 314.199428 | 2.3361 | 40.62 |
ZINC000434250352 | CN1C[C@@H](C(=O)N2CC[C@](C)(CCc3ccccc3)C2)CC1=O | -35.13 | SCB-59935594 | O=C1C[C@H](C(=O)N2CCC(CCc3ccccc3)C2)CN1 | 314.199428 | 2.3361 | 40.62 |
ZINC000434250353 | CN1C[C@@H](C(=O)N2CC[C@@](C)(CCc3ccccc3)C2)CC1=O | -33.76 | SCB-93149652 | O=C1C[C@H](C(=O)N2CCC(CCc3ccccc3)C2)CN1 | 314.199428 | 2.3361 | 40.62 |
ZINC000422194302 | O=C(N[C@@H]1CCCSC1)N1CCC[C@@H](CC(F)(F)F)C1 | -28.14 | SCB-68705791 | O=C(N[C@@H]1CCCSC1)N1CCCCC1 | 310.132669 | 3.256 | 32.34 |
ZINC000422194301 | O=C(N[C@H]1CCCSC1)N1CCC[C@@H](CC(F)(F)F)C1 | -27.98 | SCB-79542633 | O=C(N[C@H]1CCCSC1)N1CCCCC1 | 310.132669 | 3.256 | 32.34 |
ZINC000422194300 | O=C(N[C@H]1CCCSC1)N1CCC[C@H](CC(F)(F)F)C1 | -26.5 | SCB-10703702 | O=C(N[C@H]1CCCSC1)N1CCCCC1 | 310.132669 | 3.256 | 32.34 |
ZINC000422194307 | CC[C@H](NC(=O)N(C)C[C@H]1CCCN1C)c1cccc([N+](=O)[O-])c1 | -27.66 | SCB-94422357 | O=C(NCc1ccccc1)NC[C@H]1CCCN1 | 334.200491 | 2.7815 | 78.72 |
ZINC000080609271 | Cc1ccnc(NCCCc2nnc3ccccn23)c1[N+](=O)[O-] | -44.47 | SCB-10045697 | c1ccc(NCCCc2nnc3ccccn23)nc1 | 312.133474 | 2.38562 | 98.25 |
ZINC000272018893 | COC[C@H](NCc1cc(OC)cc(C)n1)c1ccco1 | -25.91 | SCB-37887824 | c1ccc(CNCc2ccco2)nc1 | 276.147393 | 2.46892 | 56.52 |
ZINC000470705510 | CCC[C@H](C(=O)N1CCC[C@](C)(OC)C1)C(C)C | -15.42 | SCB-30505115 | C1CCNCC1 | 255.219829 | 3.0862 | 29.54 |
ZINC000272018895 | CCC[C@@H](CCO)CNC(=O)c1cc(C)n(-c2cccc(Cl)c2)n1 | -23.28 | SCB-75446398 | c1ccc(-n2cccn2)cc1 | 349.155705 | 3.36262 | 67.15 |
ZINC000272018894 | COC[C@@H](NCc1cc(OC)cc(C)n1)c1ccco1 | -32.94 | SCB-67505470 | c1ccc(CNCc2ccco2)nc1 | 276.147393 | 2.46892 | 56.52 |
ZINC000272018896 | CCC[C@H](CCO)CNC(=O)c1cc(C)n(-c2cccc(Cl)c2)n1 | -40.31 | SCB-54751057 | c1ccc(-n2cccn2)cc1 | 349.155705 | 3.36262 | 67.15 |
ZINC000566301531 | CCNC(=O)CN(CC)C(=O)c1ccc(-n2nnnc2C)cc1 | -41.09 | SCB-59250432 | c1ccc(-n2cnnn2)cc1 | 316.164774 | 0.56892 | 93.01 |
ZINC000344828327 | CCC1CCC(CNC(=O)N2CCO[C@@H](Cn3cncn3)C2)CC1 | -37.38 | SCB-53120509 | O=C(NCC1CCCCC1)N1CCO[C@@H](Cn2cncn2)C1 | 335.232125 | 1.9049 | 72.28 |
ZINC000344828324 | CC(C)S(=O)(=O)CCCSc1ccc(C#N)cc1 | -32.05 | SCB-55655241 | c1ccccc1 | 283.070071 | 2.86368 | 57.93 |
ZINC000344828325 | O=C(NCCn1cncn1)NCc1cccc(-n2cncn2)c1 | -43.57 | SCB-68463145 | O=C(NCCn1cncn1)NCc1cccc(-n2cncn2)c1 | 312.144707 | 0.3582 | 102.55 |
ZINC000566301535 | CC(C)[C@H](C(=O)O)C(=O)N1CCN(Cc2cnn(C)c2)CC1 | -62.19 | SCB-87785911 | c1n[nH]cc1CN1CCNCC1 | 308.184841 | 0.4211 | 78.67 |
ZINC000566301534 | CC(C)[C@@H](C(=O)O)C(=O)N1CCN(Cc2cnn(C)c2)CC1 | -53.81 | SCB-39852318 | c1n[nH]cc1CN1CCNCC1 | 308.184841 | 0.4211 | 78.67 |
ZINC000344828320 | O=C(CCn1cnc2ccccc2c1=O)N[C@H](CO)[C@H]1CCCO1 | -25.23 | SCB-10776273 | O=C(CCn1cnc2ccccc2c1=O)NC[C@H]1CCCO1 | 331.153206 | 0.4427 | 93.45 |
ZINC000344828321 | O=C(CCn1cnc2ccccc2c1=O)N[C@@H](CO)[C@H]1CCCO1 | -24.92 | SCB-28502710 | O=C(CCn1cnc2ccccc2c1=O)NC[C@H]1CCCO1 | 331.153206 | 0.4427 | 93.45 |
ZINC000348914292 | CCO[C@@H]1C[C@H](N2C(=O)N[C@H](C)C2=O)C12CCCCC2 | -31.65 | SCB-77480691 | O=C1CNC(=O)N1[C@H]1CCC12CCCCC2 | 280.178693 | 2.0546 | 58.64 |
ZINC000348914293 | CCO[C@@H]1C[C@@H](N2C(=O)N[C@H](C)C2=O)C12CCCCC2 | -20.68 | SCB-21335341 | O=C1CNC(=O)N1[C@@H]1CCC12CCCCC2 | 280.178693 | 2.0546 | 58.64 |
ZINC000533231699 | Cc1cc(NC(=O)COc2ccccc2)n(C2CCOCC2)n1 | -31.69 | SCB-11029810 | O=C(COc1ccccc1)Nc1ccnn1C1CCOCC1 | 315.158292 | 2.56052 | 65.38 |
ZINC000540927942 | COc1cc(CNC(=O)Cc2noc(C)c2C#N)ccc1O | -32.56 | SCB-88220786 | O=C(Cc1ccon1)NCc1ccccc1 | 301.106256 | 1.4278 | 108.38 |
ZINC000119399554 | CC[C@@H](O)CCNC(=O)NCc1cccc(COCC(F)(F)F)c1 | -27.45 | SCB-58296482 | c1ccccc1 | 348.166077 | 2.7257 | 70.59 |
ZINC000119399555 | Cc1ccoc1CN1CCN(CC(=O)Nc2ccc(F)cc2)CC1 | -28.92 | SCB-74400831 | O=C(CN1CCN(Cc2ccco2)CC1)Nc1ccccc1 | 331.169605 | 2.48342 | 48.72 |
ZINC000510399389 | CO[C@H]1C[C@@H](N(C)S(=O)(=O)c2ccc3c(c2)COC3)C1 | -35.59 | SCB-63002472 | O=S(=O)(NC1CCC1)c1ccc2c(c1)COC2 | 297.103479 | 1.5147 | 55.84 |
ZINC000510399386 | CO[C@H]1C[C@@H](N(C)S(=O)(=O)CC(F)(F)F)C1 | -32.36 | SCB-39576938 | C1CCC1 | 261.064649 | 0.9877 | 46.61 |
ZINC000452513743 | CCCCO[C@H](C)C(=O)NC[C@H]1CCC[C@@H]1CC | -29.6 | SCB-47808451 | C1CCCC1 | 255.219829 | 3.1341 | 38.33 |
ZINC000367511498 | CC(C)n1cnnc1C1CCN(C(=O)c2ccc(F)c(C#N)c2)CC1 | -40.81 | SCB-10015095 | O=C(c1ccccc1)N1CCC(c2nnc[nH]2)CC1 | 341.165188 | 2.88958 | 74.81 |
ZINC000548988198 | Cc1nc(NC[C@H](O)COc2ccccc2)sc1S(N)(=O)=O | -46.04 | SCB-79897600 | c1ccc(OCCCNc2nccs2)cc1 | 343.066048 | 0.95072 | 114.54 |
ZINC000548988199 | Cc1nc(NC[C@@H](O)COc2ccccc2)sc1S(N)(=O)=O | -38.96 | SCB-23642422 | c1ccc(OCCCNc2nccs2)cc1 | 343.066048 | 0.95072 | 114.54 |