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
|
|---|---|---|---|---|---|---|---|---|
ZINC000725271948 | CCOC(=O)[C@@H]1CCC(=O)[C@@H]2CNC[C@@]21C(F)(F)F | -39.97 | 19 | SCB-58537217 | O=C1CCCC2CNC[C@@H]12 | 279.108228 | 1.2967 | 55.4 |
ZINC000725271950 | CCOC(=O)[C@@H]1CCC(=O)[C@H]2CNC[C@]21C(F)(F)F | -30.74 | 19 | SCB-58167752 | O=C1CCCC2CNC[C@H]12 | 279.108228 | 1.2967 | 55.4 |
ZINC000725271965 | CCCS(=O)(=O)N[C@H]1CCc2c(N)cccc21 | -27.01 | 17 | SCB-86441798 | c1ccc2c(c1)CCC2 | 254.108899 | 1.5855 | 72.19 |
ZINC000725271983 | CC(=O)Nc1ncc(CN2CC[C@@H](N)[C@@H](C)C2)s1 | -25.18 | 18 | SCB-23197264 | c1ncc(CN2CCCCC2)s1 | 268.135782 | 1.2706 | 71.25 |
ZINC000725271984 | CC(=O)Nc1ncc(CN2CC[C@H](N)[C@H](C)C2)s1 | -38.96 | 18 | SCB-78068578 | c1ncc(CN2CCCCC2)s1 | 268.135782 | 1.2706 | 71.25 |
ZINC000725272059 | CC(C)[C@@H](C)C(=O)N1CCC2(CC1)CNC[C@@H](C)O2 | -15.18 | 19 | SCB-65902034 | C1CC2(CCN1)CNCCO2 | 268.215078 | 1.648 | 41.57 |
ZINC000725272062 | CC(C)[C@H](C)C(=O)N1CCC2(CC1)CNC[C@@H](C)O2 | -13.26 | 19 | SCB-11415044 | C1CC2(CCN1)CNCCO2 | 268.215078 | 1.648 | 41.57 |
ZINC000725272064 | CC(C)[C@@H](C)C(=O)N1CCC2(CC1)CNC[C@H](C)O2 | -7.28 | 19 | SCB-52625920 | C1CC2(CCN1)CNCCO2 | 268.215078 | 1.648 | 41.57 |
ZINC000725272068 | CC(C)[C@H](C)C(=O)N1CCC2(CC1)CNC[C@H](C)O2 | -0.36 | 19 | SCB-60238837 | C1CC2(CCN1)CNCCO2 | 268.215078 | 1.648 | 41.57 |
ZINC000725272104 | CC(C)C(=O)N[C@@H]1CCN(Cc2cnc(N)s2)C[C@@H]1C | -37.71 | 20 | SCB-76485123 | c1ncc(CN2CCCCC2)s1 | 296.167082 | 1.7079 | 71.25 |
ZINC000725272105 | CC(C)C(=O)N[C@H]1CCN(Cc2cnc(N)s2)C[C@@H]1C | -33.18 | 20 | SCB-46499469 | c1ncc(CN2CCCCC2)s1 | 296.167082 | 1.7079 | 71.25 |
ZINC000725272125 | CCC(=O)Nc1ncc(CN2CC[C@H](N)[C@H](C)C2)s1 | -25.15 | 19 | SCB-79240980 | c1ncc(CN2CCCCC2)s1 | 282.151432 | 1.6607 | 71.25 |
ZINC000725272128 | CCC(=O)Nc1ncc(CN2CC[C@H](N)[C@@H](C)C2)s1 | -26.12 | 19 | SCB-16400770 | c1ncc(CN2CCCCC2)s1 | 282.151432 | 1.6607 | 71.25 |
ZINC000725272154 | CC(C)CNC(=O)N1CCC2(CC1)CNC[C@@H](C)O2 | -15.64 | 19 | SCB-53467117 | C1CC2(CCN1)CNCCO2 | 269.210327 | 1.1949 | 53.6 |
ZINC000725272156 | CC(C)CNC(=O)N1CCC2(CC1)CNC[C@H](C)O2 | -37.41 | 19 | SCB-37731653 | C1CC2(CCN1)CNCCO2 | 269.210327 | 1.1949 | 53.6 |
ZINC000725272170 | O=C(O)Cn1ccnc1CNC(=O)OCc1ccccc1 | -18.69 | 21 | SCB-59758912 | O=C(NCc1ncc[nH]1)OCc1ccccc1 | 289.106256 | 1.3941 | 93.45 |
ZINC000725272175 | CN1CCN([C@@H]2CC[C@@H](C(=O)O)[C@H](C(F)(F)F)C2)CC1 | -3.52 | 20 | SCB-10896401 | C1CCC(N2CCNCC2)CC1 | 294.155513 | 1.6656 | 43.78 |
ZINC000725272193 | CN1CCN([C@@H]2CCc3c2cccc3[N+](=O)[O-])CC1 | -23.22 | 19 | SCB-10674724 | c1ccc2c(c1)CC[C@H]2N1CCNCC1 | 261.147727 | 1.8295 | 49.62 |
ZINC000725272194 | CN1CCN([C@H]2CCc3c2cccc3[N+](=O)[O-])CC1 | -45.96 | 19 | SCB-10546591 | c1ccc2c(c1)CC[C@@H]2N1CCNCC1 | 261.147727 | 1.8295 | 49.62 |
ZINC000725272247 | CC(C)CNC(=O)N1C[C@@H](C)OC2(CCNCC2)C1 | -14.84 | 19 | SCB-84170141 | C1CC2(CCN1)CNCCO2 | 269.210327 | 1.1949 | 53.6 |
ZINC000725272250 | CC(C)CNC(=O)N1C[C@H](C)OC2(CCNCC2)C1 | -5.91 | 19 | SCB-53874619 | C1CC2(CCN1)CNCCO2 | 269.210327 | 1.1949 | 53.6 |
ZINC000725272252 | C[C@@H]1CN(Cc2cnc(NC(=O)C3CC3)s2)CC[C@H]1N | -26.61 | 20 | SCB-10706873 | O=C(Nc1ncc(CN2CCCCC2)s1)C1CC1 | 294.151432 | 1.6607 | 71.25 |
ZINC000725272254 | C[C@H]1CN(Cc2cnc(NC(=O)C3CC3)s2)CC[C@@H]1N | -19.95 | 20 | SCB-11517978 | O=C(Nc1ncc(CN2CCCCC2)s1)C1CC1 | 294.151432 | 1.6607 | 71.25 |
ZINC000725272255 | C[C@H]1CN(Cc2cnc(NC(=O)C3CC3)s2)CC[C@H]1N | -41.39 | 20 | SCB-27212759 | O=C(Nc1ncc(CN2CCCCC2)s1)C1CC1 | 294.151432 | 1.6607 | 71.25 |
ZINC000725272262 | CCCC(=O)N[C@@H]1CCN(Cc2cnc(N)s2)C[C@@H]1C | -43.78 | 20 | SCB-55144520 | c1ncc(CN2CCCCC2)s1 | 296.167082 | 1.852 | 71.25 |
ZINC000725272263 | CCCC(=O)N[C@H]1CCN(Cc2cnc(N)s2)C[C@@H]1C | -32.02 | 20 | SCB-11068220 | c1ncc(CN2CCCCC2)s1 | 296.167082 | 1.852 | 71.25 |
ZINC000725272264 | CCCC(=O)N[C@H]1CCN(Cc2cnc(N)s2)C[C@H]1C | -45.31 | 20 | SCB-37916400 | c1ncc(CN2CCCCC2)s1 | 296.167082 | 1.852 | 71.25 |
ZINC000725272265 | CCCC(=O)N[C@@H]1CCN(Cc2cnc(N)s2)C[C@H]1C | -41.1 | 20 | SCB-50124713 | c1ncc(CN2CCCCC2)s1 | 296.167082 | 1.852 | 71.25 |
ZINC000725272271 | CCOC(=O)C(F)(F)Cn1cc([C@@](C)(O)CC)nn1 | -27.29 | 19 | SCB-57803475 | c1c[nH]nn1 | 277.123798 | 1.094 | 77.24 |
ZINC000725272275 | CCOC(=O)C(F)(F)Cn1cc([C@](C)(O)CC)nn1 | -26.3 | 19 | SCB-93179552 | c1c[nH]nn1 | 277.123798 | 1.094 | 77.24 |
ZINC000725272330 | CC(C)[C@@H](C)NC(=O)N1C[C@@H](C)OC2(CCNCC2)C1 | -14.63 | 20 | SCB-20637775 | C1CC2(CCN1)CNCCO2 | 283.225977 | 1.5834 | 53.6 |
ZINC000725272332 | CC(C)[C@H](C)NC(=O)N1C[C@@H](C)OC2(CCNCC2)C1 | -23.46 | 20 | SCB-51944260 | C1CC2(CCN1)CNCCO2 | 283.225977 | 1.5834 | 53.6 |
ZINC000725272334 | CC(C)[C@@H](C)NC(=O)N1C[C@H](C)OC2(CCNCC2)C1 | -9.17 | 20 | SCB-10940577 | C1CC2(CCN1)CNCCO2 | 283.225977 | 1.5834 | 53.6 |
ZINC000725272337 | CC(C)[C@H](C)NC(=O)N1C[C@H](C)OC2(CCNCC2)C1 | -7.62 | 20 | SCB-64854399 | C1CC2(CCN1)CNCCO2 | 283.225977 | 1.5834 | 53.6 |
ZINC000725272352 | C[C@H]1CN(C(=O)CC2CC2)CC2(CCNCC2)O1 | -37.21 | 18 | SCB-55055142 | O=C(CC1CC1)N1CCOC2(CCNCC2)C1 | 252.183778 | 1.156 | 41.57 |
ZINC000725272389 | CC(C)(C)OC(=O)NC[C@@H](C[C@H]1CCOC1)C(=O)O | 16.22 | 19 | SCB-50670796 | C1CCOC1 | 273.157623 | 1.6385 | 84.86 |
ZINC000725272390 | CC(C)(C)OC(=O)NC[C@H](C[C@@H]1CCOC1)C(=O)O | 11.26 | 19 | SCB-64391608 | C1CCOC1 | 273.157623 | 1.6385 | 84.86 |
ZINC000725272395 | CC(=O)N[C@@H]1CCN(Cc2cnc(N)s2)C[C@@H]1C | -44.53 | 18 | SCB-51413763 | c1ncc(CN2CCCCC2)s1 | 268.135782 | 1.0718 | 71.25 |
ZINC000725272398 | CC(=O)N[C@H]1CCN(Cc2cnc(N)s2)C[C@H]1C | -48.61 | 18 | SCB-76141927 | c1ncc(CN2CCCCC2)s1 | 268.135782 | 1.0718 | 71.25 |
ZINC000725272399 | CC(=O)N[C@H]1CCN(Cc2cnc(N)s2)C[C@@H]1C | -45.98 | 18 | SCB-80302269 | c1ncc(CN2CCCCC2)s1 | 268.135782 | 1.0718 | 71.25 |
ZINC000725272401 | CC(=O)N[C@@H]1CCN(Cc2cnc(N)s2)C[C@H]1C | -46.78 | 18 | SCB-82357644 | c1ncc(CN2CCCCC2)s1 | 268.135782 | 1.0718 | 71.25 |
ZINC000725272411 | CC(C)(C)OC(=O)N1CC[C@@](CO)(C(F)F)C1 | -27.55 | 17 | SCB-11387905 | C1CCNC1 | 251.1333 | 1.871 | 49.77 |
ZINC000725272441 | CCCCNC(=O)N1CCC2(CC1)CNC[C@@H](C)O2 | -25.43 | 19 | SCB-75542275 | C1CC2(CCN1)CNCCO2 | 269.210327 | 1.339 | 53.6 |
ZINC000725272443 | CCCCNC(=O)N1CCC2(CC1)CNC[C@H](C)O2 | -21.55 | 19 | SCB-11031426 | C1CC2(CCN1)CNCCO2 | 269.210327 | 1.339 | 53.6 |
ZINC000725272638 | C[C@@H]1CN(C(=O)C2CCC2)CC2(CCNCC2)O1 | -18.61 | 18 | SCB-24800333 | O=C(C1CCC1)N1CCOC2(CCNCC2)C1 | 252.183778 | 1.156 | 41.57 |
ZINC000725272639 | C[C@H]1CN(C(=O)C2CCC2)CC2(CCNCC2)O1 | -35.21 | 18 | SCB-13218858 | O=C(C1CCC1)N1CCOC2(CCNCC2)C1 | 252.183778 | 1.156 | 41.57 |
ZINC000725272658 | CC(C)C(=O)Nc1ncc(CN2CC[C@H](N)[C@H](C)C2)s1 | -25.04 | 20 | SCB-10152370 | c1ncc(CN2CCCCC2)s1 | 296.167082 | 1.9067 | 71.25 |
ZINC000725272686 | CC(=O)N1CCN(c2nc(C)nc(Cl)c2F)CC1 | -24.57 | 18 | SCB-32726446 | c1cc(N2CCNCC2)ncn1 | 272.084017 | 1.24602 | 49.33 |
ZINC000725272695 | C[C@@H]1CNCC2(CCN(C(=O)CC3CC3)CC2)O1 | -36.72 | 18 | SCB-72257915 | O=C(CC1CC1)N1CCC2(CC1)CNCCO2 | 252.183778 | 1.156 | 41.57 |
ZINC000725272696 | C[C@H]1CNCC2(CCN(C(=O)CC3CC3)CC2)O1 | -26.52 | 18 | SCB-29162051 | O=C(CC1CC1)N1CCC2(CC1)CNCCO2 | 252.183778 | 1.156 | 41.57 |
ZINC000725272713 | CCNC(=O)Nc1ncc(CN2CC[C@H](N)[C@H](C)C2)s1 | -27.34 | 20 | SCB-61260676 | c1ncc(CN2CCCCC2)s1 | 297.162331 | 1.4536 | 83.28 |
ZINC000725272714 | CCNC(=O)Nc1ncc(CN2CC[C@@H](N)[C@H](C)C2)s1 | -27.24 | 20 | SCB-16461834 | c1ncc(CN2CCCCC2)s1 | 297.162331 | 1.4536 | 83.28 |
ZINC000725272717 | CCNC(=O)Nc1ncc(CN2CC[C@H](N)[C@@H](C)C2)s1 | -39.17 | 20 | SCB-52798405 | c1ncc(CN2CCCCC2)s1 | 297.162331 | 1.4536 | 83.28 |
ZINC000725272736 | CNc1nc(N2CCC[C@@H](N(C)C)C2)ncc1F | -48.78 | 18 | SCB-89965580 | c1cnc(N2CCCCC2)nc1 | 253.170274 | 1.1878 | 44.29 |
ZINC000725272828 | CCOC(=O)C(F)(F)Cn1cc(C(C)(C)C)nn1 | -25.48 | 18 | SCB-11846398 | c1c[nH]nn1 | 261.128883 | 1.774 | 57.01 |
ZINC000725272867 | CC[C@@H](N[C@H]1CCCCn2nc(C(=O)O)cc21)C(=O)O | 22.71 | 20 | SCB-91950251 | c1cc2n(n1)CCCCC2 | 281.137556 | 1.2591 | 104.45 |
ZINC000725272869 | CC[C@H](N[C@H]1CCCCn2nc(C(=O)O)cc21)C(=O)O | 57.24 | 20 | SCB-17701721 | c1cc2n(n1)CCCCC2 | 281.137556 | 1.2591 | 104.45 |
ZINC000725272936 | CCc1cn([C@H]2CCOC3(CCNCC3)C2)nn1 | -34.12 | 18 | SCB-39495628 | c1cn([C@H]2CCOC3(CCNCC3)C2)nn1 | 250.179361 | 1.3142 | 51.97 |
ZINC000725272942 | C[C@@H]1CNCC2(CCN(C(=O)C3CCC3)CC2)O1 | -37.11 | 18 | SCB-96788726 | O=C(C1CCC1)N1CCC2(CC1)CNCCO2 | 252.183778 | 1.156 | 41.57 |
ZINC000725272944 | C[C@H]1CNCC2(CCN(C(=O)C3CCC3)CC2)O1 | -32.05 | 18 | SCB-69863138 | O=C(C1CCC1)N1CCC2(CC1)CNCCO2 | 252.183778 | 1.156 | 41.57 |
ZINC000725272965 | CCC(C)(C)NC(=O)N1C[C@@H](C)OC2(CCNCC2)C1 | -9.14 | 20 | SCB-10189577 | C1CC2(CCN1)CNCCO2 | 283.225977 | 1.7275 | 53.6 |
ZINC000725272966 | CCC(C)(C)NC(=O)N1C[C@H](C)OC2(CCNCC2)C1 | -9.38 | 20 | SCB-29835304 | C1CC2(CCN1)CNCCO2 | 283.225977 | 1.7275 | 53.6 |
ZINC000725272969 | C[C@@H]1CN(Cc2cnc(N)s2)CC[C@H]1NC(=O)C1CC1 | -45.3 | 20 | SCB-88488139 | O=C(NC1CCN(Cc2cncs2)CC1)C1CC1 | 294.151432 | 1.4619 | 71.25 |
ZINC000725272972 | C[C@@H]1CN(Cc2cnc(N)s2)CC[C@@H]1NC(=O)C1CC1 | -40.83 | 20 | SCB-81736575 | O=C(NC1CCN(Cc2cncs2)CC1)C1CC1 | 294.151432 | 1.4619 | 71.25 |
ZINC000725272996 | CC(C)[C@H](C)C(=O)N1C[C@@H](C)OC2(CCNCC2)C1 | -16.18 | 19 | SCB-93761735 | C1CC2(CCN1)CNCCO2 | 268.215078 | 1.648 | 41.57 |
ZINC000725273000 | CC(C)[C@@H](C)C(=O)N1C[C@H](C)OC2(CCNCC2)C1 | -8.39 | 19 | SCB-45455897 | C1CC2(CCN1)CNCCO2 | 268.215078 | 1.648 | 41.57 |
ZINC000725273003 | CC(C)[C@H](C)C(=O)N1C[C@H](C)OC2(CCNCC2)C1 | -10.75 | 19 | SCB-50861626 | C1CC2(CCN1)CNCCO2 | 268.215078 | 1.648 | 41.57 |
ZINC000725273020 | Cc1nc(C(F)(F)F)nc(NN)c1Br | -21.59 | 14 | SCB-11243936 | c1cncnc1 | 269.972793 | 1.85192 | 63.83 |
ZINC000725273023 | CC(C)CC(=O)N1C[C@@H](C)OC2(CCNCC2)C1 | -23.22 | 18 | SCB-27313726 | C1CC2(CCN1)CNCCO2 | 254.199428 | 1.402 | 41.57 |
ZINC000725273024 | CC(C)CC(=O)N1C[C@H](C)OC2(CCNCC2)C1 | -14.12 | 18 | SCB-45300713 | C1CC2(CCN1)CNCCO2 | 254.199428 | 1.402 | 41.57 |
ZINC000725273121 | CC[C@@H](O)c1cn([C@@H]2CCOC3(CCNCC3)C2)nn1 | -26 | 20 | SCB-52413806 | c1cn([C@@H]2CCOC3(CCNCC3)C2)nn1 | 280.189926 | 1.1952 | 72.2 |
ZINC000725273123 | CC[C@H](O)c1cn([C@@H]2CCOC3(CCNCC3)C2)nn1 | -27.16 | 20 | SCB-45163723 | c1cn([C@@H]2CCOC3(CCNCC3)C2)nn1 | 280.189926 | 1.1952 | 72.2 |
ZINC000725273390 | CC(C)NS(=O)(=O)c1ccc2scnc2c1 | -19.19 | 16 | SCB-41053461 | c1ccc2scnc2c1 | 256.03402 | 1.983 | 59.06 |
ZINC000725273404 | COc1cccc(S(=O)(=O)NC(C)C)c1OC | -19.5 | 17 | SCB-57596982 | c1ccccc1 | 259.087829 | 1.3905 | 64.63 |
ZINC000725273482 | CC(C)(C)OC(=O)NC1CN(c2ccc(C(=O)O)cn2)C1 | 14.19 | 21 | SCB-24285387 | c1ccc(N2CCC2)nc1 | 293.137556 | 1.4931 | 91.76 |
ZINC000725273537 | CC(C)NS(=O)(=O)c1cccc2c1O[C@H](C)C2 | -21.14 | 17 | SCB-90654720 | c1ccc2c(c1)CCO2 | 255.092914 | 1.6967 | 55.4 |
ZINC000725273538 | CC(C)NS(=O)(=O)c1cccc2c1O[C@@H](C)C2 | -23.78 | 17 | SCB-20883902 | c1ccc2c(c1)CCO2 | 255.092914 | 1.6967 | 55.4 |
ZINC000725273580 | C[C@@H]1Cc2cccc(S(=O)(=O)NC3CC3)c2O1 | -26.27 | 17 | SCB-84161749 | O=S(=O)(NC1CC1)c1cccc2c1OCC2 | 253.077264 | 1.4507 | 55.4 |
ZINC000725273581 | C[C@H]1Cc2cccc(S(=O)(=O)NC3CC3)c2O1 | -17.96 | 17 | SCB-36399779 | O=S(=O)(NC1CC1)c1cccc2c1OCC2 | 253.077264 | 1.4507 | 55.4 |
ZINC000725273682 | COC(=O)CNC1CCC2(CC1)COC(C)(C)C2 | -24.44 | 18 | SCB-11001685 | C1CCC2(CC1)CCOC2 | 255.183444 | 1.8769 | 47.56 |
ZINC000725273793 | CCC1(C)CCN(C2CCN(CCN)CC2)CC1 | -26.97 | 18 | SCB-21823675 | C1CCN(C2CCNCC2)CC1 | 253.251798 | 1.9216 | 32.5 |
ZINC000725273834 | CC(C)(C)OC(=O)/C=C/c1ccc(S(N)(=O)=O)cc1 | -28.87 | 19 | SCB-56035211 | c1ccccc1 | 283.087829 | 1.6889 | 86.46 |
ZINC000725273888 | CC[C@@H]1CN(C2CCN(CCN)CC2)C[C@H](CC)O1 | -12.03 | 19 | SCB-76303327 | C1CC(N2CCOCC2)CCN1 | 269.246713 | 1.2989 | 41.73 |
ZINC000725273931 | CNS(=O)(=O)c1ccc(/C=C/C(=O)OC(C)(C)C)cc1 | -4.83 | 20 | SCB-48938731 | c1ccccc1 | 297.103479 | 1.9496 | 72.47 |