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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
|
|---|---|---|---|---|---|---|---|---|
ZINC000000000007 | C=CCc1ccc(OCC(=O)N(CC)CC)c(OC)c1 | -24.85 | 20 | SCB-34740048 | c1ccccc1 | 277.167794 | 2.6709 | 38.77 |
ZINC000000000012 | O=C(C[S@@](=O)C(c1ccccc1)c1ccccc1)NO | -26.71 | 20 | SCB-11263733 | c1ccc(Cc2ccccc2)cc1 | 289.077264 | 2.0301 | 66.4 |
ZINC000000000024 | O[C@@H]1[C@H]2c3cc4c(cc3CN3CCC(=C[C@H]1O)[C@@H]23)OCO4 | -32.09 | 21 | SCB-84793333 | C1=C2CCN3Cc4cc5c(cc4[C@H](CC1)[C@H]23)OCO5 | 287.115758 | 0.7486 | 62.16 |
ZINC000000000039 | CC(C)(C)NC[C@@H](O)COc1ccccc1NC(=O)c1ccco1 | -54 | 24 | SCB-11528348 | O=C(Nc1ccccc1)c1ccco1 | 332.173607 | 2.6597 | 83.73 |
ZINC000000000063 | CC(=O)c1cc2cccc(OC[C@H](O)CNC(C)C)c2o1 | -39.95 | 21 | SCB-65603639 | c1ccc2occc2c1 | 291.147058 | 2.3731 | 71.7 |
ZINC000000000066 | O=C(O)c1ccc(N[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1 | 3.73 | 19 | SCB-28056523 | c1ccc(N[C@@H]2CCCCO2)cc1 | 269.089937 | -0.7643 | 119.25 |
ZINC000000000070 | C[C@H](C(=O)O)c1ccc2oc(-c3ccc(Cl)cc3)nc2c1 | -20.02 | 21 | SCB-74116706 | c1ccc(-c2nc3ccccc3o2)cc1 | 301.050571 | 4.3363 | 63.33 |
ZINC000000000072 | CC(=O)O[C@H](c1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl | -19.18 | 17 | SCB-57269505 | c1ccccc1 | 333.888868 | 4.9678 | 26.3 |
ZINC000000000085 | C[N+](C)(C)CCO[C@H](Cc1ccccc1)c1ccccc1 | -52.49 | 21 | SCB-24208926 | c1ccc(CCc2ccccc2)cc1 | 284.200891 | 3.6932 | 9.23 |
ZINC000000000092 | COc1cc(C[C@@H](C)N)c(OC)cc1Br | -37.57 | 15 | SCB-92580157 | c1ccccc1 | 273.036441 | 2.356 | 44.48 |
ZINC000000000093 | COc1ccc(C(=O)/C(Br)=C/C(=O)O)cc1 | -4.33 | 16 | SCB-83628009 | c1ccccc1 | 283.968421 | 2.2413 | 63.6 |
ZINC000000000100 | Cc1ccc(OC[C@H](O)CNC(C)(C)C)c2oc(=O)ccc12 | -43.6 | 22 | SCB-31351533 | O=c1ccc2ccccc2o1 | 305.162708 | 2.22922 | 71.7 |
ZINC000000000101 | CC(C)(C)NC[C@@H](O)COc1ccccc1OC[C@@H]1CCCO1 | -48 | 23 | SCB-39252748 | c1ccc(OC[C@@H]2CCCO2)cc1 | 323.209658 | 2.3722 | 59.95 |
ZINC000000000102 | CCc1cccc2cc([C@H](O)CNC(C)(C)C)oc12 | -44.51 | 19 | SCB-43725943 | c1ccc2occc2c1 | 261.172879 | 3.4167 | 45.4 |
ZINC000000000106 | Cc1ccc(Cl)c(OC[C@@H](O)CNC(C)(C)C)c1 | -43.31 | 18 | SCB-41385666 | c1ccccc1 | 271.133907 | 2.77622 | 41.49 |
ZINC000000000112 | CCCC(=O)c1cc(F)ccc1OC[C@H](O)CNC(C)(C)C | -31.59 | 22 | SCB-74793488 | c1ccccc1 | 311.189672 | 2.9363 | 58.56 |
ZINC000000000122 | CN(C)CCO[C@@H](c1ccc(Cl)cc1)c1ccccn1 | -43.48 | 20 | SCB-89082307 | c1ccc(Cc2ccccn2)cc1 | 290.118591 | 3.4026 | 25.36 |
ZINC000000000127 | CC(C)OC(=O)c1cc2c(OC[C@H](O)CNC(C)(C)C)cccc2[nH]1 | -22.59 | 25 | SCB-94948567 | c1ccc2[nH]ccc2c1 | 348.204907 | 2.8609 | 83.58 |
ZINC000000000128 | CC(C)(C)NC[C@@H](O)COc1cccc2c1CCC(=O)N2 | -44.84 | 21 | SCB-42691953 | O=C1CCc2ccccc2N1 | 292.178693 | 1.6991 | 70.59 |
ZINC000000000131 | CNC(=O)COc1ccccc1OC[C@H](O)CNC(C)(C)C | -29.39 | 22 | SCB-11101226 | c1ccccc1 | 310.189257 | 0.9392 | 79.82 |
ZINC000000000137 | CN(C)CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1 | -33.51 | 21 | SCB-47584049 | c1ccc(Cc2ccccc2)cc1 | 303.138992 | 4.1817 | 12.47 |
ZINC000000000142 | O[C@]1(c2cccc(Cl)c2)C2=NCCCN2c2ccccc21 | -24.74 | 21 | SCB-85374214 | c1ccc(C2C3=NCCCN3c3ccccc32)cc1 | 298.087291 | 3.1981 | 35.83 |
ZINC000000000145 | c1ccc(C2(c3ccccc3)C[C@@H]2C2=NCCN2)cc1 | -44.68 | 20 | SCB-18306143 | c1ccc(C2(c3ccccc3)C[C@@H]2C2=NCCN2)cc1 | 262.146999 | 2.9943 | 24.39 |
ZINC000000000154 | COc1ccc2c(c1)c(-c1ccccc1)nc(=O)n2CC1CC1 | -30.56 | 23 | SCB-74822819 | O=c1nc(-c2ccccc2)c2ccccc2n1CC1CC1 | 306.136828 | 3.4821 | 44.12 |
ZINC000000000158 | C=CCc1cccc(OC)c1OCCN(CC)CC | -39.46 | 19 | SCB-21705473 | c1ccccc1 | 263.188529 | 3.1443 | 21.7 |
ZINC000000000166 | C[C@H](CN(C)C)[C@](C)(O)Cc1ccc(Cl)cc1 | -34.18 | 17 | SCB-88364873 | c1ccccc1 | 255.138992 | 2.8312 | 23.47 |
ZINC000000000171 | Cc1c(Cl)cccc1Nc1ncccc1C(=O)OC[C@H](O)CO | -23.97 | 23 | SCB-29008465 | c1ccc(Nc2ccccn2)cc1 | 336.087685 | 2.29702 | 91.68 |
ZINC000000000174 | CC(C)(C)NC[C@H](O)COc1cc(Cl)ccc1Cl | -51.17 | 18 | SCB-21758732 | c1ccccc1 | 291.079284 | 3.1212 | 41.49 |
ZINC000000000189 | C[C@@H]1C[C@@H](OC(=O)[C@H](O)c2ccccc2)CC(C)(C)C1 | -32.18 | 20 | SCB-75523199 | O=C(Cc1ccccc1)OC1CCCCC1 | 276.172545 | 3.478 | 46.53 |
ZINC000000000196 | CN(C)CCOC(=O)[C@H](c1ccccc1)C1(O)CCCC1 | -24.51 | 21 | SCB-10521849 | c1ccc(CC2CCCC2)cc1 | 291.183444 | 2.1801 | 49.77 |
ZINC000000000200 | CN(C)CC(=O)N1c2ccccc2Sc2ccccc21 | -23.79 | 20 | SCB-99305058 | c1ccc2c(c1)Nc1ccccc1S2 | 284.098334 | 3.3775 | 23.55 |
ZINC000000000212 | CN1C(=O)CCS(=O)(=O)[C@H]1c1ccc(Cl)c(Cl)c1 | -16.65 | 18 | SCB-94386144 | O=C1CCS(=O)(=O)[C@@H](c2ccccc2)N1 | 306.98367 | 2.2689 | 54.45 |
ZINC000000000217 | C[C@@H](C(=O)Nc1cc(-c2ccccc2)nn1-c1ccccc1)N(C)C | -59.58 | 25 | SCB-54749687 | c1ccc(-c2ccn(-c3ccccc3)n2)cc1 | 334.179361 | 3.4279 | 50.16 |
ZINC000000000221 | Cn1cnc2c1c(=O)n(C[C@H](O)CO)c(=O)n2C | -13.6 | 18 | SCB-86106034 | O=c1[nH]c(=O)c2[nH]cnc2[nH]1 | 254.101505 | -2.2131 | 102.28 |
ZINC000000000235 | C[C@H]1Oc2ccc(Cl)cc2N(C[C@H](O)CO)C1=O | -19.66 | 18 | SCB-54784323 | O=C1COc2ccccc2N1 | 271.061136 | 0.8071 | 70 |
ZINC000000000240 | O=C1[C@H](O)N=C(c2ccccc2F)c2cc(Cl)ccc2N1CCO | -29.35 | 24 | SCB-96054046 | O=C1CN=C(c2ccccc2)c2ccccc2N1 | 348.067698 | 1.9738 | 73.13 |
ZINC000000000245 | Cc1cccc(C)c1NC(=O)[C@@H]1CCCCN1CCO | -51.67 | 20 | SCB-11407948 | O=C(Nc1ccccc1)[C@@H]1CCCCN1 | 276.183778 | 2.08874 | 52.57 |
ZINC000000000250 | CCc1ccc(C(=O)[C@H](C)CN2CCCCC2)cc1 | -38.96 | 19 | SCB-57032902 | O=C(CCN1CCCCC1)c1ccccc1 | 259.193614 | 3.5537 | 20.31 |
ZINC000000000255 | CC(C)(C)NC[C@@H](O)COc1cc(Cl)ccc1C1=CC(=O)CC1 | -44.43 | 23 | SCB-62442923 | O=C1C=C(c2ccccc2)CC1 | 337.144471 | 3.2141 | 58.56 |
ZINC000000000257 | COC(=O)CCc1ccc(OC[C@H](O)CNC(C)C)cc1 | -9.61 | 21 | SCB-86027671 | c1ccccc1 | 295.178358 | 1.5299 | 67.79 |
ZINC000000000259 | C#C[C@]1(O)CC[C@@H]2N3CCc4cc(OC)ccc4[C@@H]3CC[C@]21C | -35.79 | 23 | SCB-95023248 | c1ccc2c(c1)CCN1[C@H]2CCC2CCC[C@@H]21 | 311.188529 | 2.9212 | 32.7 |
ZINC000000000283 | C[C@@H]1C[C@H](OC(=O)[C@H](O)c2ccccc2)CC(C)(C)N1C | -41.6 | 21 | SCB-45804715 | O=C(Cc1ccccc1)OC1CCNCC1 | 291.183444 | 2.5245 | 49.77 |
ZINC000000000284 | CC[C@@H](C)[C@](C#N)(CCN1CCCCC1)c1ccccc1 | -34.88 | 21 | SCB-59575073 | c1ccc(CCCN2CCCCC2)cc1 | 284.225249 | 4.37008 | 27.03 |
ZINC000000000293 | C[C@H](Cc1ccccc1)NCCn1cnc2c1c(=O)n(C)c(=O)n2C | -47.08 | 25 | SCB-36663080 | O=c1[nH]c(=O)c2c(ncn2CCNCCc2ccccc2)[nH]1 | 341.185175 | 0.6545 | 73.85 |
ZINC000000000304 | CN1C[C@@H](CCN2CC=C(c3ccccc3)CC2)OC1=O | -37.41 | 21 | SCB-71532325 | O=C1NC[C@@H](CCN2CC=C(c3ccccc3)CC2)O1 | 286.168128 | 2.6164 | 32.78 |
ZINC000000000308 | COc1ccc(/C(C)=N/OC(N)=O)cc1OC1CCCC1 | -28.01 | 21 | SCB-10157873 | c1ccc(OC2CCCC2)cc1 | 292.142307 | 2.8359 | 83.14 |
ZINC000000000310 | CN1CC[C@@](O)(c2ccc(F)cc2)[C@H](C(=O)c2ccc(F)cc2)C1 | -28.7 | 24 | SCB-20912403 | O=C(c1ccccc1)[C@@H]1CNCCC1c1ccccc1 | 331.138385 | 2.987 | 40.54 |
ZINC000000000312 | CN(C)[C@H]1CCc2[nH]c3c(F)cc(F)cc3c2C1 | -36.83 | 18 | SCB-52108097 | c1ccc2c3c([nH]c2c1)CCCC3 | 250.128155 | 2.865 | 19.03 |
ZINC000000000347 | CN1[C@@H]2CCC[C@H]1CC(NC(=O)c1nn(C)c3ccccc13)C2 | -35.39 | 23 | SCB-10590649 | O=C(NC1C[C@H]2CCC[C@@H](C1)N2)c1n[nH]c2ccccc12 | 312.195011 | 2.3184 | 50.16 |
ZINC000000000348 | COc1ccccc1OC(=O)c1ccccc1OC(C)=O | -25.14 | 21 | SCB-72262029 | O=C(Oc1ccccc1)c1ccccc1 | 286.084124 | 2.8397 | 61.83 |
ZINC000000000350 | COc1ccccc1OC(=O)Oc1ccccc1OC | -22.73 | 20 | SCB-47155730 | O=C(Oc1ccccc1)Oc1ccccc1 | 274.084124 | 3.2816 | 53.99 |
ZINC000000000367 | CN1[C@@H]2CC[C@H]1CC(OC(=O)[C@H](O)c1ccccc1)C2 | -37.79 | 20 | SCB-10213910 | O=C(Cc1ccccc1)OC1C[C@H]2CC[C@@H](C1)N2 | 275.152144 | 1.8884 | 49.77 |
ZINC000000000370 | C[C@@H]1C[C@H](OC(=O)c2ccccc2O)CC(C)(C)C1 | -27.3 | 19 | SCB-11156214 | O=C(OC1CCCCC1)c1ccccc1 | 262.156895 | 3.7638 | 46.53 |
ZINC000000000374 | C[C@@H](O)c1ccc(S(=O)(=O)/N=C(\O)NC2CCCCC2)cc1 | -0.26 | 22 | SCB-58621532 | O=S(=O)(N=CNC1CCCCC1)c1ccccc1 | 326.130028 | 2.2649 | 98.99 |
ZINC000000000380 | CC(C)Cc1ccc([C@H](C)C(=O)OCc2ccccn2)cc1 | -34.33 | 22 | SCB-15415011 | O=C(Cc1ccccc1)OCc1ccccn1 | 297.172879 | 4.127 | 39.19 |
ZINC000000000383 | CC(C)NC[C@@H](O)COc1cccc2c1C=CCC2 | -44.82 | 19 | SCB-11498374 | C1=Cc2ccccc2CC1 | 261.172879 | 2.3837 | 41.49 |
ZINC000000000391 | C[C@H](C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1 | -8.2 | 21 | SCB-67495450 | O=C1c2ccccc2CN1c1ccccc1 | 281.105193 | 3.0351 | 57.61 |
ZINC000000000394 | CC(C)NC(=O)c1no[n+]([O-])c1C(=O)NC(C)C | -32.79 | 18 | SCB-68467848 | c1c[nH+]on1 | 256.117155 | -0.4156 | 111.17 |
ZINC000000000397 | Cc1cc(=O)c2c(O)c3ccoc3c(OC[C@H](O)CNC(C)C)c2o1 | -24.13 | 25 | SCB-81688332 | O=c1ccoc2cc3occc3cc12 | 347.136887 | 2.29092 | 105.07 |
ZINC000000000406 | Cc1cc(/C=C/c2ccccc2OC[C@H](O)CNC(C)(C)C)on1 | -40.16 | 24 | SCB-98468232 | C(=C/c1ccno1)\c1ccccc1 | 330.194343 | 3.28122 | 67.52 |
ZINC000000000416 | C[C@H](CCc1ccccc1)NC[C@@H](O)c1ccc(O)c(C(N)=O)c1 | -53.55 | 24 | SCB-25655919 | c1ccc(CCCNCCc2ccccc2)cc1 | 328.178693 | 2.1354 | 95.58 |
ZINC000000000438 | CC(C)(C)NC[C@@H](O)c1cc(Cl)c(N)c(C(F)(F)F)c1 | -42.93 | 20 | SCB-69968948 | c1ccccc1 | 310.105976 | 3.3625 | 58.28 |
ZINC000000000440 | O[C@]1(c2ccc(Cl)cc2)c2ccccc2C2=NCCN21 | -20.33 | 20 | SCB-24493368 | c1ccc(C2c3ccccc3C3=NCCN32)cc1 | 284.071641 | 2.6092 | 35.83 |
ZINC000000000444 | COc1ccc([C@H](OCCN(C)C)c2ccccc2)cc1 | -41.41 | 21 | SCB-95916879 | c1ccc(Cc2ccccc2)cc1 | 285.172879 | 3.3628 | 21.7 |
ZINC000000000446 | COc1ccc(C(=O)CCC(=O)O)c2ccccc12 | 0.1 | 19 | SCB-10935461 | c1ccc2ccccc2c1 | 258.089209 | 2.8959 | 63.6 |
ZINC000000000478 | CC[C@@H](c1ccc2cc(OC)ccc2c1)C(C)(C)C(=O)O | -6.51 | 21 | SCB-16184985 | c1ccc2ccccc2c1 | 286.156895 | 4.4528 | 46.53 |
ZINC000000000484 | COc1cc(C(=O)Nc2ccc(N(C)C)cc2)cc(OC)c1OC | -27 | 24 | SCB-11250242 | O=C(Nc1ccccc1)c1ccccc1 | 330.157957 | 3.0307 | 60.03 |
ZINC000000000503 | COc1ccc([C@@H]2NC(=O)[C@H](C)S2)cc1OC | -25.81 | 17 | SCB-92672181 | O=C1CS[C@H](c2ccccc2)N1 | 253.077264 | 1.9539 | 47.56 |
ZINC000000000507 | COc1ccc(OC)c([C@H](O)CNC(=O)CN)c1 | -35.95 | 18 | SCB-10044289 | c1ccccc1 | 254.126657 | -0.1879 | 93.81 |
ZINC000000000508 | C[C@H](C(=O)O)c1ccc(-c2cn3ccccc3n2)cc1 | -8.87 | 20 | SCB-50905974 | c1ccc(-c2cn3ccccc3n2)cc1 | 266.105528 | 3.1894 | 54.6 |
ZINC000000000517 | C[C@H]1CC(=O)NN=C1c1cc(-n2ccnc2)cs1 | -29.26 | 18 | SCB-10599733 | O=C1CCC(c2cc(-n3ccnc3)cs2)=NN1 | 260.073182 | 1.7939 | 59.28 |
ZINC000000000529 | COc1ccc(C[C@@H](C)NC[C@@H](O)c2cc(N)cc(CO)c2)cc1 | -47.92 | 24 | SCB-73389425 | c1ccc(CCNCCc2ccccc2)cc1 | 330.194343 | 2.0239 | 87.74 |
ZINC000000000534 | COc1cc2c(cc1O)N=C[C@H]1CC[C@H](O)N1C2=O | -8.28 | 19 | SCB-24917056 | O=C1c2ccccc2N=C[C@H]2CCCN12 | 262.095357 | 1.0397 | 82.36 |
ZINC000000000540 | CSC[C@@H]1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)O1 | -21.58 | 19 | SCB-61531396 | O=C1OCCN1/N=C/c1ccco1 | 285.041941 | 1.7055 | 98.18 |
ZINC000000000542 | C[C@@H]1CS(=O)(=O)CCN1/N=C/c1ccc([N+](=O)[O-])o1 | -21.6 | 19 | SCB-78816597 | O=S1(=O)CCN(/N=C/c2ccco2)CC1 | 287.057592 | 0.6406 | 106.02 |
ZINC000000000587 | Nc1cc(OCC2CC2)c(C(=O)N[C@H]2CN3CCC2CC3)cc1Cl | 4.14 | 24 | SCB-43080941 | O=C(N[C@H]1CN2CCC1CC2)c1ccccc1OCC1CC1 | 349.155705 | 2.535 | 67.59 |
ZINC000000000589 | C[C@H](C(=O)O)c1ccc(/C=C2\CCCCC2=O)cc1 | -0.17 | 19 | SCB-10056475 | O=C1CCCC/C1=C\c1ccccc1 | 258.125594 | 3.4012 | 54.37 |
ZINC000000000594 | CC[C@@H](C)[C@H](C(=O)OC1CCN(C)CC1)c1ccccc1 | -28.22 | 21 | SCB-76657336 | O=C(Cc1ccccc1)OC1CCNCC1 | 289.204179 | 3.4537 | 29.54 |
ZINC000000000599 | COc1cc(OC)c(C(=O)CCCN2CCC[C@H](C)C2)c(OC)c1 | -38.49 | 24 | SCB-98661374 | O=C(CCCN1CCCCC1)c1ccccc1 | 335.209658 | 3.4072 | 48 |
ZINC000000000604 | CCC(=O)N(c1ccccc1)[C@H](C)CN1CCCCC1 | -27.08 | 20 | SCB-12027935 | c1ccc(NCCN2CCCCC2)cc1 | 274.204513 | 3.304 | 23.55 |
ZINC000000000614 | C[C@H](Cc1ccccc1)NC(=O)Cc1ccc(N)cc1 | -28.46 | 20 | SCB-91457262 | O=C(Cc1ccccc1)NCCc1ccccc1 | 268.157563 | 2.5587 | 55.12 |
ZINC000000000630 | O=[N+]([O-])c1nccn1C[C@H](O)CN1CCCCC1 | -45.34 | 18 | SCB-10947718 | c1cn(CCCN2CCCCC2)cn1 | 254.13789 | 0.6381 | 84.43 |
ZINC000000000633 | OC(c1ccccc1)(c1ccccc1)[C@@H]1CCCCN1 | -26.17 | 20 | SCB-82321047 | c1ccc(C(c2ccccc2)[C@@H]2CCCCN2)cc1 | 267.162314 | 3.0646 | 32.26 |
ZINC000000000635 | CN(C)CC[C@@]1(C)OCCC2=C1Cc1ccccc12 | -29.49 | 19 | SCB-85951317 | c1ccc2c(c1)CC1=C2CCOC1 | 257.177964 | 3.127 | 12.47 |
ZINC000000000636 | C[C@@H]1C[C@H](OC(=O)CN2CCCC2=O)CC(C)(C)C1 | -23.25 | 19 | SCB-10315114 | O=C(CN1CCCC1=O)OC1CCCCC1 | 267.183444 | 2.3668 | 46.61 |
ZINC000000000652 | CC(=O)Nc1ccc(OC[C@H](O)CNC(C)C)cc1 | -35.87 | 19 | SCB-33372133 | c1ccccc1 | 266.163043 | 1.3827 | 70.59 |
ZINC000000000653 | CC(C)[N+](C)(C)C[C@@H](O)COc1cccc2ccccc12 | -44.3 | 21 | SCB-47294794 | c1ccc2ccccc2c1 | 288.195805 | 3.0643 | 29.46 |
ZINC000000000654 | C[C@H](C(=O)O)c1ccc2c(c1)Cc1cccnc1O2 | -4.55 | 19 | SCB-73277444 | c1ccc2c(c1)Cc1cccnc1O2 | 255.089543 | 2.9662 | 59.42 |
ZINC000000000658 | CC(C)(C)NC[C@@H](O)COc1ccccc1-c1ccc(NN)nn1 | -37.83 | 24 | SCB-80148124 | c1ccc(-c2cccnn2)cc1 | 331.200825 | 1.557 | 105.32 |
ZINC000000000662 | CCC[C@]1(CC(=O)O)OCCc2c1[nH]c1ccccc21 | 5.18 | 20 | SCB-83935555 | c1ccc2c3c([nH]c2c1)COCC3 | 273.136493 | 3.2107 | 62.32 |
ZINC000000000677 | C[C@@H](Cc1ccc2c(c1)OCO2)NC[C@H](O)c1ccc(O)c(O)c1 | -39.78 | 24 | SCB-83631400 | c1ccc(CCNCCc2ccc3c(c2)OCO3)cc1 | 331.141973 | 2.0807 | 91.18 |
ZINC000000000678 | CC[C@H](c1ccccc1)c1noc(CCN(CC)CC)n1 | -33.48 | 21 | SCB-13626861 | c1ccc(Cc2ncon2)cc1 | 287.199762 | 3.4958 | 42.16 |
ZINC000000000686 | CC[C@H]1NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1 | -25.5 | 18 | SCB-79716055 | O=C1NCNc2ccccc21 | 289.02879 | 0.8788 | 101.29 |
ZINC000000000694 | C[C@H](CCc1ccc(O)cc1)NC[C@@H](O)c1ccc(O)cc1 | -43.36 | 22 | SCB-87728056 | c1ccc(CCCNCCc2ccccc2)cc1 | 301.167794 | 2.7421 | 72.72 |
ZINC000000000731 | COc1ccc(S(N)(=O)=O)cc1C(=O)NC[C@H]1CCCN1C | -40.65 | 22 | SCB-60333840 | O=C(NC[C@H]1CCCN1)c1ccccc1 | 327.125277 | 0.1666 | 101.73 |
ZINC000000000747 | O=C1NOC[C@@H]1/N=C/c1ccc(/C=N/[C@@H]2CONC2=O)cc1 | 19.62 | 22 | SCB-74476761 | O=C1NOC[C@@H]1/N=C/c1ccc(/C=N/[C@@H]2CONC2=O)cc1 | 302.101505 | -0.6156 | 101.38 |
ZINC000000000748 | CC(C)(C)NC[C@@H](O)COc1cccc2c1SCCC2 | -48.11 | 20 | SCB-74992337 | c1ccc2c(c1)CCCS2 | 295.1606 | 2.8527 | 41.49 |
ZINC000000000753 | CC(C)=C[C@@H]1[C@@H](C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C | -28.71 | 24 | SCB-86765310 | O=C(OCN1C(=O)C2=C(CCCC2)C1=O)C1CC1 | 331.178358 | 2.9649 | 63.68 |
ZINC000000000767 | C[C@H](C(=O)O)c1ccc(C(=O)c2ccccc2)s1 | -6.88 | 18 | SCB-94238184 | O=C(c1ccccc1)c1cccs1 | 260.050715 | 3.1672 | 54.37 |
ZINC000000000769 | C[N+]1(CC[C@](O)(c2ccccc2)c2cccs2)CCOCC1 | -46.4 | 22 | SCB-57351274 | c1ccc(C(CC[NH+]2CCOCC2)c2cccs2)cc1 | 318.152226 | 2.8509 | 29.46 |