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zincid
stringlengths 16
16
| smiles
stringlengths 9
103
| dockscore
float64 -75.5
443
| hac
float64 5
25
| id
stringlengths 12
12
| scaffold
stringlengths 5
102
⌀ | mwt
float64 249
375
| clogp
float64 -5.5
8.95
| tpsa
float64 0
233
|
|---|---|---|---|---|---|---|---|---|
ZINC000000007368 | Cc1nccn1CCC(C(N)=O)(c1ccccc1)c1ccccc1 | -30.78 | 24 | SCB-59713743 | c1ccc(C(CCn2ccnc2)c2ccccc2)cc1 | 319.168462 | 3.05322 | 60.91 |
ZINC000000007374 | Clc1ccc2c(c1)N(c1ncnc3[nH]ccc13)CC2 | -38.35 | 19 | SCB-25685220 | c1ccc2c(c1)CCN2c1ncnc2[nH]ccc12 | 270.067224 | 3.3055 | 44.81 |
ZINC000000007382 | Cc1ccc(CC2(O)CCN(CCOc3ccc(O)cc3)CC2)cc1 | -52.57 | 25 | SCB-33924052 | c1ccc(CC2CCN(CCOc3ccccc3)CC2)cc1 | 341.199094 | 3.14902 | 52.93 |
ZINC000000007460 | Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1 | -31.06 | 25 | SCB-63531720 | c1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1 | 346.098524 | 5.0126 | 50.7 |
ZINC000000007471 | CNC(=O)c1cccc(NC(=O)Cc2ccc3ccccc3c2)c1 | -33.33 | 24 | SCB-10983255 | O=C(Cc1ccc2ccccc2c1)Nc1ccccc1 | 318.136828 | 3.3806 | 58.2 |
ZINC000000007523 | c1cnc(N2CCN(CCNc3ccc4ccccc4n3)CC2)nc1 | -45.77 | 25 | SCB-55354972 | c1cnc(N2CCN(CCNc3ccc4ccccc4n3)CC2)nc1 | 334.190595 | 2.2589 | 57.18 |
ZINC000000007525 | Fc1ccc([C@H]2CCNC[C@@H]2COc2ccc3c(c2)OCO3)cc1 | -35.27 | 24 | SCB-10210422 | c1ccc([C@H]2CCNC[C@@H]2COc2ccc3c(c2)OCO3)cc1 | 329.142722 | 3.3265 | 39.72 |
ZINC000000007528 | C[C@H](NCCc1ccc(OCC(=O)O)cc1)[C@H](O)c1ccc(O)cc1 | 10.09 | 25 | SCB-53091758 | c1ccc(CCNCCc2ccccc2)cc1 | 345.157623 | 2.1098 | 99.02 |
ZINC000000007547 | CC(C)Oc1ccc(Cc2ccc(NC3=NCCN3)cc2)cc1 | -32.97 | 23 | SCB-65747101 | c1ccc(Cc2ccc(NC3=NCCN3)cc2)cc1 | 309.184112 | 3.4357 | 45.65 |
ZINC000000007563 | Cc1ccc(Nc2c(F)cccc2Cl)c(CC(=O)O)c1 | -5.89 | 20 | SCB-12878695 | c1ccc(Nc2ccccc2)cc1 | 293.061885 | 4.15822 | 49.33 |
ZINC000000007570 | O=[N+]([O-])/C(Br)=C\c1ccc(Br)o1 | -24.45 | 12 | SCB-10259634 | c1ccoc1 | 294.847967 | 3.0121 | 56.28 |
ZINC000000007571 | O=[N+]([O-])/C(Br)=C/c1ccc(Br)o1 | -28.72 | 12 | SCB-54593890 | c1ccoc1 | 294.847967 | 3.0121 | 56.28 |
ZINC000000007673 | COC[C@@H](NC(C)=O)C(=O)NCc1ccccc1 | -29.79 | 18 | SCB-82880276 | c1ccccc1 | 250.131742 | 0.4539 | 67.43 |
ZINC000000007697 | O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(O)cc1 | -27.2 | 23 | SCB-95579659 | O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccccc1 | 332.046692 | 1.1754 | 103.78 |
ZINC000000007747 | CCCC(=O)Nc1ccc(Oc2ccccc2OC)cc1 | -28.89 | 21 | SCB-23133995 | c1ccc(Oc2ccccc2)cc1 | 285.136493 | 4.2261 | 47.56 |
ZINC000000007943 | c1ccc(Cn2c(N3CCNCC3)nc3ccccc32)cc1 | -30.61 | 22 | SCB-11166784 | c1ccc(Cn2c(N3CCNCC3)nc3ccccc32)cc1 | 292.168797 | 2.4942 | 33.09 |
ZINC000000008010 | Cc1ccc(S(=O)(=O)Nc2cc(C)c(O)c(C)c2)cc1 | -26.95 | 20 | SCB-10381821 | O=S(=O)(Nc1ccccc1)c1ccccc1 | 291.092914 | 3.11826 | 66.4 |
ZINC000000008028 | COc1cc(Br)c2c(c1OC)C(=O)CC2 | -16.77 | 15 | SCB-48163724 | O=C1CCc2ccccc21 | 269.989156 | 2.5952 | 35.53 |
ZINC000000008082 | COc1cc2ncc(-c3ccccc3)nc2cc1OC | -25.91 | 20 | SCB-28968247 | c1ccc(-c2cnc3ccccc3n2)cc1 | 266.105528 | 3.314 | 44.24 |
ZINC000000008107 | Cc1ccc2nc(N)[nH]c(=O)c2c1Sc1ccncc1 | -30.25 | 20 | SCB-25889936 | O=c1[nH]cnc2cccc(Sc3ccncc3)c12 | 284.073182 | 2.35992 | 84.66 |
ZINC000000008252 | COc1ccc2[nH]cc(CCNC(=O)C(F)(F)F)c2c1 | -31.27 | 20 | SCB-91874146 | c1ccc2[nH]ccc2c1 | 286.092912 | 2.3975 | 54.12 |
ZINC000000008253 | COc1ccc2[nH]cc(CCNC(=O)C3CC3)c2c1 | -29.23 | 19 | SCB-95935501 | O=C(NCCc1c[nH]c2ccccc12)C1CC1 | 258.136828 | 2.2452 | 54.12 |
ZINC000000008254 | COc1ccc2[nH]cc(CCNC(=O)C3CCC3)c2c1 | -26.39 | 20 | SCB-31928657 | O=C(NCCc1c[nH]c2ccccc12)C1CCC1 | 272.152478 | 2.6353 | 54.12 |
ZINC000000008460 | COc1ccc(CN2CCN(C(=O)CN)CC2)c(OC)c1OC | -2.6 | 23 | SCB-93028707 | c1ccc(CN2CCNCC2)cc1 | 323.184506 | 0.3153 | 77.26 |
ZINC000000008582 | S=C(NCCC1=CCCCC1)Nc1ccc(Br)cn1 | -33.73 | 19 | SCB-30830912 | S=C(NCCC1=CCCCC1)Nc1ccccn1 | 339.040481 | 4.021 | 36.95 |
ZINC000000008630 | COc1ccc(CC(=O)c2c(O)cc(O)cc2O)cc1 | -30.63 | 20 | SCB-34297482 | O=C(Cc1ccccc1)c1ccccc1 | 274.084124 | 2.2374 | 86.99 |
ZINC000000008662 | O=c1c(O)c(-c2ccc(O)c(O)c2)oc2ccc(O)cc12 | -25.31 | 21 | SCB-50339507 | O=c1cc(-c2ccccc2)oc2ccccc12 | 286.047738 | 2.2824 | 111.13 |
ZINC000000008695 | Nc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1 | -21.9 | 19 | SCB-68219213 | O=C1c2ccccc2C(=O)N1c1ccccc1 | 272.035255 | 2.7228 | 63.4 |
ZINC000000008704 | Cc1ccc(NS(=O)(=O)c2cccc(C#N)c2)c2[nH]cc(C#N)c12 | -36.16 | 24 | SCB-40105003 | O=S(=O)(Nc1cccc2cc[nH]c12)c1ccccc1 | 336.068097 | 3.02048 | 109.54 |
ZINC000000008705 | O=C1CC[C@@H]2CN(S(=O)(=O)c3ccc(F)cc3)CCN12 | -17.68 | 20 | SCB-63951936 | O=C1CC[C@@H]2CN(S(=O)(=O)c3ccccc3)CCN12 | 298.078742 | 0.821 | 57.69 |
ZINC000000008714 | O=C(Nc1ccc(-c2cc[nH]n2)cc1)c1ccccc1 | -29.82 | 20 | SCB-10307937 | O=C(Nc1ccc(-c2cc[nH]n2)cc1)c1ccccc1 | 263.105862 | 3.329 | 57.78 |
ZINC000000008739 | Cc1cc(Cl)cc2nc(N3CCCNCC3)oc12 | -34.11 | 18 | SCB-10908009 | c1ccc2oc(N3CCCNCC3)nc2c1 | 265.09819 | 2.58932 | 41.3 |
ZINC000000008750 | O=C(Cc1ccccc1)c1cc(O)c(O)c([N+](=O)[O-])c1 | -8.29 | 20 | SCB-54060058 | O=C(Cc1ccccc1)c1ccccc1 | 273.063722 | 2.4314 | 100.67 |
ZINC000000008760 | O=C1Nc2cc(Cl)c(Cl)cc2N2CCNC[C@@H]12 | -28.57 | 17 | SCB-18448674 | O=C1Nc2ccccc2N2CCNC[C@@H]12 | 271.027917 | 1.7237 | 44.37 |
ZINC000000008765 | CCOC(=O)c1cnc(CN)c2c(OC)cc(OC)cc12 | -14.9 | 21 | SCB-40287114 | c1ccc2cnccc2c1 | 290.126657 | 1.8874 | 83.67 |
ZINC000000008767 | CC1(NC2=NS(=O)(=O)c3sc(Cl)cc3N2)CC1 | -32.74 | 17 | SCB-32390193 | O=S1(=O)N=C(NC2CC2)Nc2ccsc21 | 290.990296 | 2.0138 | 70.56 |
ZINC000000008769 | Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3)oc2N(C)C)cc1 | -30.66 | 24 | SCB-77737797 | O=S(=O)(c1ccccc1)c1coc(-c2ccccc2)n1 | 342.103813 | 3.54882 | 63.41 |
ZINC000000008820 | C[C@@H](/N=C(\S)Nc1ccc(Br)cn1)c1ccccc1 | -33.24 | 19 | SCB-24804163 | C(=NCc1ccccc1)Nc1ccccn1 | 335.009181 | 4.303 | 37.28 |
ZINC000000008854 | Nc1ccc(Sc2ccc3ccccc3c2Cl)c(Cl)c1 | -28.58 | 20 | SCB-38476377 | c1ccc(Sc2ccc3ccccc3c2)cc1 | 318.998926 | 5.88 | 26.02 |
ZINC000000008877 | O=C(NC[C@@H]1CCCO1)c1c[nH]c2ccccc2c1=O | -37.75 | 20 | SCB-19494477 | O=C(NC[C@@H]1CCCO1)c1c[nH]c2ccccc2c1=O | 272.116092 | 1.4369 | 71.19 |
ZINC000000008885 | CC1(C)OC(=O)Nc2ccc(-c3cccc(F)c3)cc21 | -33.84 | 20 | SCB-67791941 | O=C1Nc2ccc(-c3ccccc3)cc2CO1 | 271.100857 | 4.2899 | 38.33 |
ZINC000000008907 | OCC1=C(c2csc3ccccc23)N2CCN=C2S1 | -31.55 | 19 | SCB-21007915 | C1=C(c2csc3ccccc23)N2CCN=C2S1 | 288.039105 | 2.9806 | 35.83 |
ZINC000000008920 | Nc1cccc2nc(Cc3nc4ccccc4[nH]3)[nH]c12 | -35.11 | 20 | SCB-49839053 | c1ccc2[nH]c(Cc3nc4ccccc4[nH]3)nc2c1 | 263.117095 | 2.6122 | 83.38 |
ZINC000000008930 | O=C(Nc1cccc(C(=O)O)c1)Nc1ccccc1Br | -0.67 | 20 | SCB-10076048 | O=C(Nc1ccccc1)Nc1ccccc1 | 333.995304 | 3.7913 | 78.43 |
ZINC000000008960 | CN(C)CC(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1 | -48.9 | 22 | SCB-10939852 | O=c1[nH]c2ccccc2c2ccccc12 | 295.132077 | 2.1814 | 65.2 |
ZINC000000009017 | COC(=O)[C@H](Cc1c[nH]c2ccccc12)/N=C/c1ccc(O)cc1 | -35.41 | 24 | SCB-11350049 | C(=N/CCc1c[nH]c2ccccc12)\c1ccccc1 | 322.131742 | 3.0767 | 74.68 |
ZINC000000009061 | O=C(O)[C@H]1Nc2cc(Cl)cc(Cl)c2[C@H]2C=CC[C@H]12 | -1.03 | 18 | SCB-14111704 | C1=C[C@@H]2c3ccccc3NC[C@H]2C1 | 283.016684 | 3.5318 | 49.33 |
ZINC000000009064 | O=C(O)c1cc2cc(O)c(O)cc2c(C(=O)c2ccc(O)c(O)c2)n1 | -7.86 | 25 | SCB-64946941 | O=C(c1ccccc1)c1nccc2ccccc12 | 341.053552 | 1.9864 | 148.18 |
ZINC000000009073 | CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3 | -29.09 | 20 | SCB-32943806 | c1ccc2c(c1)C[C@H]1NCCc3cccc-2c31 | 267.125929 | 2.8499 | 43.7 |
ZINC000000009117 | C[C@H]1C[C@H](Nc2ccccc2)c2ccccc2N1C(=O)c1cccs1 | -35.25 | 25 | SCB-66917196 | O=C(c1cccs1)N1CC[C@H](Nc2ccccc2)c2ccccc21 | 348.129634 | 5.3403 | 32.34 |
ZINC000000009230 | O=c1cc(N2CCOCC2)oc2c1ccc1ccccc12 | -29.96 | 21 | SCB-57094586 | O=c1cc(N2CCOCC2)oc2c1ccc1ccccc12 | 281.105193 | 2.7828 | 42.68 |
ZINC000000009278 | Oc1cccc(Nc2ccc(Nc3cccc(O)c3)nn2)c1 | -33.97 | 22 | SCB-65187428 | c1ccc(Nc2ccc(Nc3ccccc3)nn2)cc1 | 294.111676 | 3.375 | 90.3 |
ZINC000000009310 | NC1CCN(C(=O)Nc2ncc(-c3ccccc3)s2)CC1 | -44.96 | 21 | SCB-30778265 | O=C(Nc1ncc(-c2ccccc2)s1)N1CCCCC1 | 302.120132 | 2.7651 | 71.25 |
ZINC000000009340 | O=C(NC1Cc2ccccc2C1)c1ccc(F)cc1 | -33.04 | 19 | SCB-14955601 | O=C(NC1Cc2ccccc2C1)c1ccccc1 | 255.105942 | 2.7229 | 29.1 |
ZINC000000009341 | Cc1ncccc1C(=O)N[C@H]1CCc2ccccc2C1 | -31.34 | 20 | SCB-23470422 | O=C(N[C@H]1CCc2ccccc2C1)c1cccnc1 | 266.141913 | 2.67732 | 41.99 |
ZINC000000009342 | CN(C)C[C@H](c1ccc(O)cc1)C1(O)CCCCC1 | -37.31 | 19 | SCB-37915017 | c1ccc(CC2CCCCC2)cc1 | 263.188529 | 2.7326 | 43.7 |
ZINC000000009394 | Cc1cc(C=O)c(C)n1CCc1c[nH]c2ccccc12 | -28.7 | 20 | SCB-11035784 | c1ccc2c(CCn3cccc3)c[nH]c2c1 | 266.141913 | 3.64144 | 37.79 |
ZINC000000009688 | CC(C)(C)c1ccc(C(=O)N[C@H](Cc2ccccc2)C(=O)O)cc1 | 27.49 | 24 | SCB-68855414 | O=C(NCCc1ccccc1)c1ccccc1 | 325.167794 | 3.4098 | 66.4 |
ZINC000000009709 | Cc1ncc2c(c1O)CO[C@H]2c1ccc(Cl)cc1 | -20.58 | 18 | SCB-10725893 | c1ccc([C@@H]2OCc3ccncc32)cc1 | 261.055656 | 3.36862 | 42.35 |
ZINC000000009766 | NC(=O)CSC(c1ccccc1)c1ccccc1 | -33.61 | 18 | SCB-17449651 | c1ccc(Cc2ccccc2)cc1 | 257.087435 | 2.9945 | 43.09 |
ZINC000000009851 | COc1cc2ncnc(Nc3ccc(O)cc3)c2cc1OC | -37.31 | 22 | SCB-91471027 | c1ccc(Nc2ncnc3ccccc23)cc1 | 297.111341 | 3.0962 | 76.5 |
ZINC000000009880 | O=Cc1ccc(-c2ccc(-c3cccs3)s2)s1 | -30.85 | 17 | SCB-72254423 | c1csc(-c2ccc(-c3cccs3)s2)c1 | 275.973728 | 5.0176 | 17.07 |
ZINC000000009930 | Cc1ccc2c(c1)N(c1ncnc3[nH]ccc13)CC2 | -35.69 | 19 | SCB-10009352 | c1ccc2c(c1)CCN2c1ncnc2[nH]ccc12 | 250.121846 | 2.96052 | 44.81 |
ZINC000000010039 | Cc1ccccc1-c1cc(NC(=O)C2Cc3ccccc3C2)n[nH]1 | -36.1 | 24 | SCB-11738764 | O=C(Nc1cc(-c2ccccc2)[nH]n1)C1Cc2ccccc2C1 | 317.152812 | 3.73862 | 57.78 |
ZINC000000010202 | O=Cc1c(O)cccc1OCc1ccc(C(=O)O)cc1 | -7.61 | 20 | SCB-92645745 | c1ccc(COc2ccccc2)cc1 | 272.068473 | 2.4819 | 83.83 |
ZINC000000010447 | O=C([C@H]1CSCN1C(=O)CCCc1ccccc1)N1CCCC1 | -36.35 | 23 | SCB-36462416 | O=C([C@H]1CSCN1C(=O)CCCc1ccccc1)N1CCCC1 | 332.155849 | 2.5332 | 40.62 |
ZINC000000010483 | Cc1ccc(Cl)cc1N1CCN(C(=O)c2cccnc2)CC1 | -34.64 | 22 | SCB-13512936 | O=C(c1cccnc1)N1CCN(c2ccccc2)CC1 | 315.11384 | 3.00582 | 36.44 |
ZINC000000010484 | CC(=O)c1ccc(N2CCN(C(=O)c3cccnc3)CC2)cc1 | -33.13 | 23 | SCB-19663610 | O=C(c1cccnc1)N1CCN(c2ccccc2)CC1 | 309.147727 | 2.2466 | 53.51 |
ZINC000000010512 | Nc1nc2c(ncn2[C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]1 | -29.64 | 19 | SCB-85673136 | O=c1[nH]cnc2c1ncn2[C@@H]1CCCO1 | 267.096754 | -1.6575 | 139.28 |
ZINC000000010547 | O[C@H](c1ccc(F)cc1)C1CCN(C[C@H](O)c2ccc(F)cc2)CC1 | -44.71 | 25 | SCB-80747943 | c1ccc(CCN2CCC(Cc3ccccc3)CC2)cc1 | 347.169685 | 3.4438 | 43.7 |
ZINC000000010548 | O[C@H](c1ccccc1)C1CCN(C[C@H](O)c2ccccc2)CC1 | -27.72 | 23 | SCB-17936468 | c1ccc(CCN2CCC(Cc3ccccc3)CC2)cc1 | 311.188529 | 3.1656 | 43.7 |
ZINC000000010549 | O[C@H](c1ccccc1)C1CCN(C[C@H](O)c2ccc(F)cc2)CC1 | -44.93 | 24 | SCB-79468583 | c1ccc(CCN2CCC(Cc3ccccc3)CC2)cc1 | 329.179107 | 3.3047 | 43.7 |
ZINC000000010857 | COc1ccc2c(c1)C(=O)[C@@H](Cc1cccnc1)CO2 | -32.57 | 20 | SCB-86332189 | O=C1c2ccccc2OC[C@@H]1Cc1cccnc1 | 269.105193 | 2.5242 | 48.42 |
ZINC000000010913 | CS(=O)(=O)Nc1ccc(N2CCNCC2)cc1 | -40.38 | 17 | SCB-98968519 | c1ccc(N2CCNCC2)cc1 | 255.104148 | 0.4677 | 61.44 |
ZINC000000010961 | CC1=C(Nc2ccc(C3=NNC(=O)C[C@@H]3C)cc2)CCC1=O | -30.84 | 22 | SCB-48264733 | O=C1C=C(Nc2ccc(C3=NNC(=O)CC3)cc2)CC1 | 297.147727 | 2.5955 | 70.56 |
ZINC000000011012 | O=C(c1ccccc1)c1ccc2n1CC[C@@H]2C(=O)O | -4.27 | 19 | SCB-51634217 | O=C(c1ccccc1)c1ccc2n1CCC2 | 255.089543 | 2.291 | 59.3 |
ZINC000000011046 | c1cncc(COc2ccccc2-c2nc3ccccc3[nH]2)c1 | -39.87 | 23 | SCB-19437630 | c1cncc(COc2ccccc2-c2nc3ccccc3[nH]2)c1 | 301.121512 | 4.2039 | 50.8 |
ZINC000000011266 | O=C(c1ccc(F)cc1)C1CCN(CCc2ccccc2)CC1 | -45.94 | 23 | SCB-94110892 | O=C(c1ccccc1)C1CCN(CCc2ccccc2)CC1 | 311.168543 | 3.9631 | 20.31 |
ZINC000000011267 | O=C(c1ccc(F)cc1)C1CCN(CCc2ccccn2)CC1 | -38.36 | 23 | SCB-70315427 | O=C(c1ccccc1)C1CCN(CCc2ccccn2)CC1 | 312.163792 | 3.3581 | 33.2 |
ZINC000000011268 | O=C(c1ccc(F)cc1)C1CCN(CCc2cccnc2)CC1 | -42.13 | 23 | SCB-96624886 | O=C(c1ccccc1)C1CCN(CCc2cccnc2)CC1 | 312.163792 | 3.3581 | 33.2 |
ZINC000000011270 | O[C@H](c1ccc(F)cc1)C1CCN(CCc2ccccn2)CC1 | -33.41 | 23 | SCB-26067091 | c1ccc(CC2CCN(CCc3ccccn3)CC2)cc1 | 314.179442 | 3.2088 | 36.36 |
ZINC000000011302 | Cc1ccc(CN(CCCC(=O)O)Cc2ccccc2)cc1 | -26.17 | 22 | SCB-80681620 | c1ccc(CNCc2ccccc2)cc1 | 297.172879 | 3.86202 | 40.54 |
ZINC000000011347 | CC(C)c1cccc(C(C)C)c1NC(=O)NCCc1ccccc1 | -32.4 | 24 | SCB-98044855 | O=C(NCCc1ccccc1)Nc1ccccc1 | 324.220164 | 5.2976 | 41.13 |
ZINC000000011459 | CC1(C)C(=O)Nc2cc(C(=O)Nc3ccccc3)ccc21 | -25.53 | 21 | SCB-51827437 | O=C1Cc2ccc(C(=O)Nc3ccccc3)cc2N1 | 280.121178 | 3.1686 | 58.2 |
ZINC000000011461 | CC1(C)C(=O)Nc2cc(C(=O)Nc3ccncc3)ccc21 | -24.28 | 21 | SCB-70567567 | O=C1Cc2ccc(C(=O)Nc3ccncc3)cc2N1 | 281.116427 | 2.5636 | 71.09 |
ZINC000000011463 | CC1(C)C(=O)Nc2cc(C(=O)Nc3ccc(F)cc3)ccc21 | -35.41 | 22 | SCB-28364316 | O=C1Cc2ccc(C(=O)Nc3ccccc3)cc2N1 | 298.111756 | 3.3077 | 58.2 |
ZINC000000011464 | COc1cccc(NC(=O)c2ccc3c(c2)NC(=O)C3(C)C)c1 | -26.09 | 23 | SCB-67226974 | O=C1Cc2ccc(C(=O)Nc3ccccc3)cc2N1 | 310.131742 | 3.1772 | 67.43 |
ZINC000000011544 | COc1ccc2c(c1)O[C@H]1c3ccc(O)cc3OC[C@@H]21 | -20.57 | 20 | SCB-25392511 | c1ccc2c(c1)O[C@H]1c3ccccc3OC[C@@H]21 | 270.089209 | 3.0105 | 47.92 |
ZINC000000011620 | O=C([C@H]1CCCN1C(=O)OCc1ccccc1)N1CCCCC1 | -30.97 | 23 | SCB-38542786 | O=C([C@H]1CCCN1C(=O)OCc1ccccc1)N1CCCCC1 | 316.178693 | 2.8001 | 49.85 |
ZINC000000011622 | O=C([C@H]1CCCN1C(=O)OCc1ccccc1)N1CCCC1 | -28.79 | 22 | SCB-32820291 | O=C([C@H]1CCCN1C(=O)OCc1ccccc1)N1CCCC1 | 302.163043 | 2.41 | 49.85 |
ZINC000000011960 | Cc1ccc(S(=O)(=O)Nc2ccc(CCCC(=O)O)cc2)cc1 | 8.95 | 23 | SCB-23659461 | O=S(=O)(Nc1ccccc1)c1ccccc1 | 333.103479 | 3.20312 | 83.47 |
ZINC000000011961 | COc1ccc(S(=O)(=O)Nc2ccc(CCCC(=O)O)cc2)cc1 | -4.35 | 24 | SCB-46317890 | O=S(=O)(Nc1ccccc1)c1ccccc1 | 349.098394 | 2.9033 | 92.7 |
ZINC000000012012 | CN(C)Cc1nc(-c2cn(C)c3ccccc23)no1 | -48.3 | 19 | SCB-20984634 | c1ccc2c(-c3ncon3)c[nH]c2c1 | 256.132411 | 2.2899 | 47.09 |
ZINC000000012103 | FC(F)(F)c1cnc(N2CCNCC2)c(Cl)c1 | -44.12 | 17 | SCB-60025235 | c1ccc(N2CCNCC2)nc1 | 265.05936 | 2.1634 | 28.16 |
ZINC000000012297 | Cc1cc(C(=O)Nc2c(C)cccc2C)ccc1N | -25.81 | 19 | SCB-36902413 | O=C(Nc1ccccc1)c1ccccc1 | 254.141913 | 3.44636 | 55.12 |
ZINC000000012342 | C[C@H](Cc1ccc(O)c(O)c1)[C@@H](C)Cc1ccc(O)c(O)c1 | -27.16 | 22 | SCB-77547510 | c1ccc(CCCCc2ccccc2)cc1 | 302.151809 | 3.5664 | 80.92 |
ZINC000000012483 | COc1ccccc1NC(=O)c1ccc(C(C)(C)C)cc1 | -22.35 | 21 | SCB-56081145 | O=C(Nc1ccccc1)c1ccccc1 | 283.157229 | 4.245 | 38.33 |
ZINC000000012612 | C[N+](C)(C)CCCC(=O)c1ccc(C(=O)CCC[N+](C)(C)C)cc1 | -13.5 | 24 | SCB-79317915 | c1ccccc1 | 334.260931 | 3.0248 | 34.14 |
ZINC000000012619 | NNc1ccc(C(=O)ON2C(=O)CCC2=O)cn1 | -33.68 | 18 | SCB-77617272 | O=C(ON1C(=O)CCC1=O)c1cccnc1 | 250.070205 | -0.412 | 114.62 |
ZINC000000012724 | O=C(c1ccco1)N1CCN(CCc2ccccc2)CC1 | -44.19 | 21 | SCB-43109386 | O=C(c1ccco1)N1CCN(CCc2ccccc2)CC1 | 284.152478 | 2.2801 | 36.69 |