index int64 1 134k | A float64 0 620k | B float64 0.34 438 | C float64 0.33 283 | mu float64 0 29.6 | alpha float64 6.31 197 | homo float64 -0.43 -0.1 | lumo float64 -0.18 0.19 | gap float64 0.02 0.62 | r2 float64 19 3.37k | zpve float64 0.02 0.27 | U0 float64 -714.57 -40.48 | U float64 -714.56 -40.48 | H float64 -714.56 -40.48 | G float64 -714.6 -40.5 | Cv float64 6 47 | smiles stringlengths 1 28 | canonsmiles stringlengths 1 34 | isSmilesEqual bool 2
classes | generic_scaffold stringlengths 1 21 | scaffold stringlengths 0 31 | rdkit_WT float64 16 152 | rdkit_MR float64 3.61 43.7 | rdkit_LogP float64 -4.91 3.76 | rdkit_HA float64 0 7 | rdkit_HD float64 0 5 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
41,699 | 3.21284 | 1.72787 | 1.7244 | 0.2337 | 84.46 | -0.227 | 0.0238 | 0.2507 | 925.9189 | 0.188315 | -349.97776 | -349.971529 | -349.970585 | -350.007803 | 28.019 | C1CC2C3CC1C2C=C3 | C1=CC2C3CCC2C1C3 | false | C1CC2C3CCC2C1C3 | C1=CC2C3CCC2C1C3 | 120.195 | 36.951 | 2.2185 | 0 | 0 |
52,974 | 4.75986 | 0.89979 | 0.84295 | 1.8475 | 88.07 | -0.1987 | 0.0333 | 0.232 | 1,431.156 | 0.146793 | -364.70371 | -364.695146 | -364.694201 | -364.738667 | 32.051 | CC#CC12NC1C1CC21 | CC#CC12NC1C1CC12 | false | CCCC12CC1C1CC12 | C1C2C1C1NC21 | 119.167 | 34.7017 | 0.37 | 1 | 1 |
94,720 | 3.3838 | 1.30487 | 1.11735 | 1.4883 | 71.6 | -0.2449 | 0.0697 | 0.3146 | 1,137.6259 | 0.158522 | -460.147536 | -460.139098 | -460.138153 | -460.180115 | 33.029 | CC1OCC2(O)CC2O1 | CC1OCC2(O)CC2O1 | true | CC1CCC2(C)CC2C1 | C1OCC2CC2O1 | 130.143 | 29.8538 | -0.1174 | 3 | 1 |
18,054 | 3.30383 | 2.07308 | 1.52606 | 1.6752 | 73.76 | -0.2393 | 0.0826 | 0.3219 | 896.2383 | 0.180584 | -349.006566 | -348.999643 | -348.998699 | -349.037636 | 27.58 | C1OC2CCCCC12 | C1CCC2OCC2C1 | false | C1CCC2CCC2C1 | C1CCC2OCC2C1 | 112.172 | 31.698 | 1.5754 | 1 | 0 |
91,094 | 2.68428 | 1.65096 | 1.53219 | 2.6592 | 77.23 | -0.2336 | 0.0668 | 0.3004 | 990.2578 | 0.173457 | -403.11742 | -403.110015 | -403.109071 | -403.148957 | 30.206 | CC1OC2C3NC3CC12 | CC1OC2C1CC1NC12 | false | CC1CC2C1CC1CC12 | C1OC2C1CC1NC12 | 125.171 | 33.1537 | 0.134 | 2 | 1 |
133,011 | 2.75648 | 1.47582 | 0.96698 | 3.0452 | 71.7 | -0.233 | -0.062 | 0.1711 | 1,128.4063 | 0.099569 | -477.99273 | -477.984791 | -477.983847 | -478.026064 | 28.313 | CN=C1OC(F)=CC=N1 | CN=c1nccc(F)o1 | false | CCC1CCCC(C)C1 | N=c1nccco1 | 128.106 | 27.948 | 0.3442 | 3 | 0 |
125,076 | 3.12053 | 1.38297 | 0.98133 | 2.3734 | 67.11 | -0.2463 | -0.0425 | 0.2039 | 1,114.9467 | 0.10057 | -470.01306 | -470.004972 | -470.004028 | -470.046888 | 28.394 | CC1=C(NC=O)N=NO1 | Cc1onnc1NC=O | false | CCCC1CCCC1C | c1conn1 | 127.103 | 28.7217 | -0.05368 | 4 | 1 |
50,773 | 12.82142 | 0.41476 | 0.40462 | 4.0763 | 99 | -0.2704 | -0.0857 | 0.1847 | 2,426.5299 | 0.075297 | -398.32244 | -398.313423 | -398.312479 | -398.357941 | 29.761 | O=CCC#CC#CC#N | N#CC#CC#CCC=O | false | CCCCCCCCC | 117.107 | 31.846 | 0.10578 | 2 | 0 | |
39,513 | 2.29914 | 1.70906 | 1.17987 | 1.243 | 77.75 | -0.2511 | 0.0778 | 0.3289 | 1,105.9459 | 0.184777 | -424.206892 | -424.198869 | -424.197924 | -424.239365 | 31.72 | C1COCCC2OC2C1 | C1COCCC2OC2C1 | true | C1CCCC2CC2CC1 | C1COCCC2OC2C1 | 128.171 | 33.331 | 0.9543 | 2 | 0 |
14,535 | 4.32767 | 1.57301 | 1.41659 | 4.3722 | 72.94 | -0.2774 | 0.0353 | 0.3128 | 924.4514 | 0.14296 | -326.715781 | -326.708324 | -326.707379 | -326.747164 | 28.521 | CC1(C#N)C2CCC12 | CC1(C#N)C2CCC21 | false | CCC1(C)C2CCC21 | C1CC2CC12 | 107.156 | 29.934 | 1.55608 | 1 | 0 |
52,297 | 3.40458 | 1.03945 | 0.83509 | 7.0092 | 66.93 | -0.2641 | 0.0121 | 0.2762 | 1,310.9039 | 0.123618 | -475.057939 | -475.049121 | -475.048177 | -475.092815 | 30.369 | O=COCC1CNC1=O | O=COCC1CNC1=O | true | CCCCC1CCC1C | O=C1CCN1 | 129.115 | 28.5157 | -1.0946 | 3 | 1 |
92,983 | 3.1716 | 1.29034 | 1.03629 | 2.7267 | 81.33 | -0.2405 | 0.0196 | 0.2601 | 1,198.0842 | 0.171821 | -403.1213 | -403.113056 | -403.112111 | -403.154358 | 32.088 | OC1CC=CC1N1CC1 | OC1CC=CC1N1CC1 | true | CC1CCCC1C1CC1 | C1=CC(N2CC2)CC1 | 125.171 | 35.1248 | -0.0086 | 2 | 1 |
84,295 | 2.22746 | 1.88976 | 1.17873 | 4.8561 | 78.74 | -0.2318 | -0.0488 | 0.183 | 1,064.3102 | 0.148457 | -401.956233 | -401.948162 | -401.947218 | -401.988951 | 31.015 | CC1C=CC(=O)C11CN1 | CC1C=CC(=O)C12CN2 | false | CC1CCC(C)C12CC2 | O=C1C=CCC12CN2 | 123.155 | 34.0447 | 0.1034 | 2 | 1 |
84,410 | 3.18751 | 1.31565 | 0.99162 | 2.3072 | 79.51 | -0.2423 | -0.0286 | 0.2136 | 1,184.7005 | 0.137392 | -414.217941 | -414.209559 | -414.208615 | -414.251217 | 30.776 | CC1N=CN(C=N)C1=N | CC1N=CN(C=N)C1=N | true | CCC1CCC(C)C1C | N=C1CN=CN1 | 124.147 | 36.3034 | 0.30314 | 3 | 2 |
72,034 | 2.40274 | 1.88281 | 1.48958 | 1.2759 | 81.09 | -0.2348 | 0.0792 | 0.314 | 999.6577 | 0.184543 | -387.108113 | -387.100316 | -387.099372 | -387.139607 | 32.495 | CC12CC3CC1C2(O)C3 | CC12CC3CC1C2(O)C3 | true | CC12CC3CC1C2(C)C3 | C1C2CC3C1C3C2 | 124.183 | 33.8878 | 1.1673 | 1 | 1 |
37,556 | 4.1419 | 1.5564 | 1.30624 | 1.4541 | 78.43 | -0.2263 | 0.0348 | 0.2611 | 970.1644 | 0.136934 | -384.572929 | -384.566393 | -384.565449 | -384.603842 | 26.873 | C1CC23C4OC2C4C3=C1 | C1=C2C3C4OC3C24CC1 | false | C1CC2C3C4CC3C24C1 | C1=C2C3C4OC3C24CC1 | 120.151 | 31.901 | 1.1038 | 1 | 0 |
125,178 | 3.25632 | 1.52538 | 1.06134 | 3.8632 | 75.05 | -0.2058 | 0.0259 | 0.2317 | 1,105.204 | 0.138406 | -418.029753 | -418.021715 | -418.020771 | -418.063106 | 29.283 | CC1=C2CCOC2=NN1 | Cc1[nH]nc2c1CCO2 | false | CC1CCC2CCCC12 | c1[nH]nc2c1CCO2 | 124.143 | 32.5237 | 0.65302 | 2 | 1 |
54,360 | 2.10685 | 1.73761 | 1.19665 | 1.5409 | 69.3 | -0.2413 | -0.046 | 0.1952 | 1,064.1699 | 0.136019 | -455.165913 | -455.157157 | -455.156213 | -455.199624 | 32.104 | NC(=O)C1(CCN1)C=O | NC(=O)C1(C=O)CCN1 | false | CCC1(C(C)C)CCC1 | C1CNC1 | 128.131 | 30.6091 | -1.5973 | 3 | 2 |
66,148 | 4.06538 | 0.70975 | 0.68413 | 1.6466 | 86.5 | -0.2616 | 0.086 | 0.3476 | 1,750.6024 | 0.204358 | -388.261001 | -388.251083 | -388.250138 | -388.296756 | 36.829 | CC1(CCC2OC2)CC1 | CC1(CCC2CO2)CC1 | false | CC1(CCC2CC2)CC1 | C1CC1CCC1CO1 | 126.199 | 36.315 | 1.9655 | 1 | 0 |
21,779 | 7.30493 | 1.43969 | 1.20267 | 0.1523 | 48.71 | -0.3214 | -0.1061 | 0.2152 | 855.5134 | 0.036958 | -449.40235 | -449.396469 | -449.395525 | -449.432743 | 20.279 | O=C1ON=C(O1)C#N | N#Cc1noc(=O)o1 | false | CCC1CCC(C)C1 | O=c1ocno1 | 112.044 | 19.754 | -0.50052 | 5 | 0 |
9,391 | 5.08028 | 0.81605 | 0.73006 | 1.4799 | 78.58 | -0.2545 | 0.0557 | 0.3102 | 1,563.6496 | 0.173895 | -348.962994 | -348.952857 | -348.951913 | -348.99854 | 35.449 | COCCC(C)C#C | C#CC(C)CCOC | false | CCCCC(C)CC | 112.172 | 34.49 | 1.2922 | 1 | 0 | |
72,625 | 2.52303 | 1.43611 | 1.21948 | 4.5083 | 78.59 | -0.2277 | 0.0309 | 0.2586 | 1,095.3831 | 0.147814 | -398.099952 | -398.091011 | -398.090067 | -398.133129 | 33.755 | CC12NCC1(N)C2C#N | CC12NCC1(N)C2C#N | true | CCC1C2(C)CCC12C | C1NC2CC12 | 123.159 | 32.4291 | -0.80082 | 3 | 2 |
48,447 | 2.65197 | 1.41779 | 1.16236 | 0.5716 | 72.6 | -0.2285 | -0.0367 | 0.1918 | 1,105.8183 | 0.146443 | -439.024094 | -439.015586 | -439.014642 | -439.057693 | 31.125 | O=CC1(COC1)N1CC1 | O=CC1(N2CC2)COC1 | false | CCC1(C2CC2)CCC1 | C1OCC1N1CC1 | 127.143 | 31.187 | -0.7301 | 3 | 0 |
83,891 | 2.32526 | 1.54025 | 1.19918 | 3.8859 | 81.01 | -0.2299 | 0.0243 | 0.2542 | 1,113.9017 | 0.161117 | -382.075282 | -382.06689 | -382.065945 | -382.108093 | 32.139 | CC1C2CCNC12C#N | CC1C2CCNC12C#N | true | CCC12CCCC1C2C | C1CC2CC2N1 | 122.171 | 33.6177 | 0.50798 | 2 | 1 |
101,599 | 4.52116 | 0.67362 | 0.64508 | 2.7216 | 76.2 | -0.2664 | 0.017 | 0.2834 | 1,790.7352 | 0.17944 | -461.39681 | -461.38566 | -461.384716 | -461.434491 | 38.278 | COC(=O)CC(C)CO | COC(=O)CC(C)CO | true | CCC(C)CC(C)CC | 132.159 | 32.8828 | 0.1779 | 3 | 1 | |
3,383 | 6.34439 | 1.92592 | 1.85795 | 3.413 | 54.62 | -0.238 | -0.0235 | 0.2145 | 695.9656 | 0.101444 | -344.408452 | -344.402404 | -344.40146 | -344.43855 | 21.94 | O=CC1C2COC12 | O=CC1C2COC12 | true | CCC1C2CCC12 | C1OC2CC12 | 98.101 | 22.784 | -0.1699 | 2 | 0 |
37,380 | 2.80864 | 2.03836 | 1.8264 | 1.9293 | 75.79 | -0.2542 | 0.0831 | 0.3373 | 858.7379 | 0.164062 | -385.886952 | -385.880969 | -385.880025 | -385.91682 | 26.566 | C1C2C3CC1C1OC1C23 | C1C2CC3C1C3C1OC21 | false | C1C2C3CC4C(C3)C4C12 | C1C2CC3C1C3C1OC21 | 122.167 | 31.855 | 1.0396 | 1 | 0 |
77,247 | 2.69346 | 0.95261 | 0.87754 | 2.6874 | 87.27 | -0.2416 | -0.0171 | 0.2245 | 1,472.7822 | 0.202257 | -388.297959 | -388.28696 | -388.286016 | -388.334805 | 39.483 | CC1C(CC=O)C1(C)C | CC1C(CC=O)C1(C)C | true | CCCC1C(C)C1(C)C | C1CC1 | 126.199 | 37.116 | 1.8675 | 1 | 0 |
21,154 | 3.27056 | 1.82454 | 1.19089 | 2.7555 | 71.86 | -0.1847 | 0.0316 | 0.2163 | 1,004.3044 | 0.143767 | -360.057403 | -360.0491 | -360.048155 | -360.09049 | 29.762 | CNC1=C(C)NN=C1 | CNc1cn[nH]c1C | false | CCC1CCCC1C | c1cn[nH]c1 | 111.148 | 32.8714 | 0.75982 | 2 | 2 |
95,637 | 2.25696 | 1.51991 | 1.14292 | 1.4308 | 75.31 | -0.2114 | -0.023 | 0.1883 | 1,148.1792 | 0.171825 | -440.301116 | -440.292055 | -440.291111 | -440.334727 | 34.33 | CC1CNCC(=O)C1O | CC1CNCC(=O)C1O | true | CC1CCCC(C)C1C | O=C1CCCNC1 | 129.159 | 33.0475 | -0.8443 | 3 | 2 |
15,153 | 9.1221 | 0.6596 | 0.64721 | 1.7941 | 77.58 | -0.2428 | 0.0623 | 0.3051 | 1,738.8758 | 0.151689 | -347.761059 | -347.751637 | -347.750693 | -347.797319 | 31.762 | CC#CCCC1CO1 | CC#CCCC1CO1 | true | CCCCCC1CC1 | C1CO1 | 110.156 | 32.424 | 1.1887 | 1 | 0 |
100,269 | 1.84958 | 1.38266 | 1.22022 | 2.5949 | 81.7 | -0.239 | -0.0105 | 0.2285 | 1,254.5252 | 0.201017 | -425.445893 | -425.434344 | -425.4334 | -425.482701 | 41.306 | CCC(C)(OC)C(C)=O | CCC(C)(OC)C(C)=O | true | CCC(C)(CC)C(C)C | 130.187 | 36.386 | 1.3905 | 2 | 0 | |
85,167 | 2.35417 | 1.50977 | 1.11087 | 3.0178 | 78.51 | -0.2418 | -0.028 | 0.2138 | 1,162.0475 | 0.170503 | -403.129469 | -403.120509 | -403.119565 | -403.163657 | 33.431 | CC1CC(=O)C1C1CN1 | CC1CC(=O)C1C1CN1 | true | CC1CC(C)C1C1CC1 | O=C1CCC1C1CN1 | 125.171 | 34.0687 | 0.1833 | 2 | 1 |
130,587 | 3.58032 | 1.6516 | 1.13023 | 2.2291 | 67.51 | -0.2511 | -0.109 | 0.1421 | 955.9628 | 0.079464 | -435.484636 | -435.47848 | -435.477536 | -435.515289 | 23.624 | O=C1C=CC2=C1C=NO2 | O=C1C=Cc2oncc21 | false | CC1CCC2CCCC12 | O=C1C=Cc2oncc21 | 121.095 | 29.8675 | 0.8841 | 3 | 0 |
88,608 | 3.45453 | 1.12549 | 1.02066 | 0.208 | 89.82 | -0.2605 | 0.0892 | 0.3496 | 1,295.0657 | 0.207096 | -351.089177 | -351.080771 | -351.079827 | -351.122484 | 33.515 | CC1CC1C1C2CC1C2 | CC1CC1C1C2CC1C2 | true | CC1CC1C1C2CC1C2 | C1CC1C1C2CC1C2 | 122.211 | 36.975 | 2.2984 | 0 | 0 |
34,963 | 3.12417 | 1.6033 | 1.52735 | 3.9678 | 74.7 | -0.2293 | 0.0065 | 0.2358 | 929.2035 | 0.138795 | -380.818137 | -380.811417 | -380.810473 | -380.849215 | 26.967 | N#CC1C2CC3CN1C23 | N#CC1C2CC3CN1C32 | false | CCC1C2CC3CC1C32 | C1C2CN3CC1C23 | 120.155 | 31.492 | 0.21248 | 2 | 0 |
33,564 | 2.22262 | 1.62436 | 1.21822 | 5.1458 | 71.95 | -0.269 | -0.0324 | 0.2366 | 1,036.7455 | 0.101722 | -395.736825 | -395.728844 | -395.7279 | -395.76965 | 28.976 | N#CC1(NCC=C1)C#N | N#CC1(C#N)C=CCN1 | false | CCC1(CC)CCCC1 | C1=CCNC1 | 119.127 | 31.0997 | -0.06824 | 3 | 1 |
76,614 | 2.08384 | 1.24751 | 1.07197 | 0.1065 | 95.99 | -0.2554 | 0.0674 | 0.3227 | 1,378.2888 | 0.250107 | -353.550893 | -353.539554 | -353.53861 | -353.586657 | 43.491 | CC1C(C)C1C(C)(C)C | CC1C(C)C1C(C)(C)C | true | CC1C(C)C1C(C)(C)C | C1CC1 | 126.243 | 41.273 | 2.9345 | 0 | 0 |
56,758 | 2.87455 | 1.31507 | 1.05955 | 1.1461 | 80.73 | -0.2343 | 0.0477 | 0.282 | 1,185.7332 | 0.15731 | -385.814484 | -385.805526 | -385.804582 | -385.848159 | 34.052 | CC(C#C)C12CC1CO2 | C#CC(C)C12CC1CO2 | false | CCC(C)C12CCC1C2 | C1OC2CC12 | 122.167 | 34.787 | 1.0446 | 1 | 0 |
25,271 | 3.28823 | 1.79595 | 1.17228 | 2.0124 | 69.3 | -0.2141 | -0.0326 | 0.1815 | 958.4555 | 0.104673 | -432.933548 | -432.927006 | -432.926061 | -432.964514 | 25.388 | O=C1CNC2=NC=CN12 | O=C1CNc2nccn21 | false | CC1CCC2CCCC12 | O=C1CNc2nccn21 | 123.115 | 31.3432 | -0.0512 | 4 | 1 |
80,818 | 2.03538 | 1.68456 | 1.22823 | 2.9389 | 72.99 | -0.2457 | 0.0183 | 0.264 | 1,058.4703 | 0.123328 | -437.773455 | -437.765293 | -437.764349 | -437.805879 | 31.93 | OC1C2NC1(C#C)C2O | C#CC12NC(C1O)C2O | false | CCC12CC(C1C)C2C | C1C2CC1N2 | 125.127 | 30.5013 | -1.9344 | 3 | 3 |
44,840 | 2.55552 | 1.84119 | 1.43399 | 4.7164 | 64.52 | -0.26 | -0.0459 | 0.2141 | 917.0802 | 0.114609 | -457.8302 | -457.823647 | -457.822702 | -457.861275 | 25.989 | O=C1CC2CC1C(=O)O2 | O=C1CC2CC1C(=O)O2 | true | CC1CC2CC(C)C1C2 | O=C1CC2CC1C(=O)O2 | 126.111 | 27.611 | -0.1091 | 3 | 0 |
23,753 | 3.42107 | 2.33187 | 1.38668 | 1.6829 | 59.07 | -0.2374 | -0.0261 | 0.2113 | 795.4322 | 0.085355 | -422.688923 | -422.682912 | -422.681967 | -422.71898 | 23.263 | OC1=CC=CN=C1F | Oc1cccnc1F | false | CC1CCCCC1C | c1ccncc1 | 113.091 | 25.8598 | 0.9263 | 2 | 1 |
40,228 | 2.10872 | 2.03319 | 1.2695 | 2.9053 | 74.66 | -0.2439 | 0.0464 | 0.2903 | 1,030.6518 | 0.160963 | -419.144641 | -419.136713 | -419.135769 | -419.17772 | 30.617 | C1NC11COCC11CN1 | C1NC12COCC21CN1 | false | C1CC2(CC2)C2(C1)CC2 | C1NC12COCC21CN1 | 126.159 | 32.2864 | -1.2994 | 3 | 2 |
83,977 | 2.58017 | 1.67287 | 1.22245 | 4.4962 | 72.54 | -0.2332 | 0.0225 | 0.2557 | 1,050.6226 | 0.149147 | -439.110809 | -439.102728 | -439.101784 | -439.143767 | 29.765 | CN1C2CCOC2C1=O | CN1C(=O)C2OCCC21 | false | CC1C(C)C2CCCC12 | O=C1NC2CCOC12 | 127.143 | 30.915 | -0.3841 | 2 | 0 |
97,688 | 2.76551 | 0.81812 | 0.70954 | 1.7066 | 82.54 | -0.2404 | 0.0279 | 0.2684 | 1,645.5772 | 0.15636 | -422.961286 | -422.950982 | -422.950038 | -422.997839 | 36.289 | COC1(CC1)C#CCO | COC1(C#CCO)CC1 | false | CCCCC1(CC)CC1 | C1CC1 | 126.155 | 33.8358 | 0.1611 | 2 | 1 |
107,187 | 2.99845 | 1.41241 | 1.17166 | 1.0092 | 70.65 | -0.236 | 0.057 | 0.293 | 1,085.319 | 0.146774 | -438.99308 | -438.984888 | -438.983944 | -439.025707 | 31.515 | CN1C2C3OC3(CO)C12 | CN1C2C3OC3(CO)C21 | false | CCC12CC1C1C(C)C12 | N1C2C1C1OC21 | 127.143 | 30.0288 | -1.1875 | 3 | 1 |
104,684 | 2.20478 | 1.3589 | 1.04115 | 0.1649 | 92.38 | -0.2452 | 0.0824 | 0.3277 | 1,324.7919 | 0.228943 | -352.334984 | -352.325115 | -352.324171 | -352.369809 | 38.068 | CCC1(CC)C2CCC12 | CCC1(CC)C2CCC21 | false | CCC1(CC)C2CCC21 | C1CC2CC12 | 124.227 | 39.229 | 2.8326 | 0 | 0 |
93,928 | 3.55357 | 1.03326 | 0.8325 | 3.9569 | 80.11 | -0.2258 | 0.0643 | 0.2901 | 1,408.0893 | 0.184375 | -420.468644 | -420.459285 | -420.45834 | -420.503126 | 34.919 | CC1CCN(C1)C(N)=O | CC1CCN(C(N)=O)C1 | false | CC1CCC(C(C)C)C1 | C1CCNC1 | 128.175 | 34.9374 | 0.4069 | 1 | 1 |
72,073 | 2.86127 | 1.61275 | 1.44906 | 3.3805 | 78.6 | -0.2293 | -0.0029 | 0.2263 | 995.7815 | 0.161615 | -385.929294 | -385.922059 | -385.921115 | -385.9606 | 29.616 | CC12CC3CC1C2C3=O | CC12CC3CC1C2C3=O | true | CC1C2CC3C1C3(C)C2 | O=C1C2CC3C(C2)C13 | 122.167 | 32.818 | 1.2314 | 1 | 0 |
131,178 | 2.38014 | 1.93207 | 1.06641 | 1.8988 | 71.41 | -0.1934 | -0.0311 | 0.1623 | 1,027.3264 | 0.102781 | -470.017985 | -470.010417 | -470.009473 | -470.049723 | 29.284 | OC1=C(O)C(=N)C=NN1 | N=c1cn[nH]c(O)c1O | false | CC1CCCC(C)C1C | N=c1cc[nH]nc1 | 127.103 | 27.772 | -0.69963 | 4 | 4 |
91,274 | 2.92341 | 1.46846 | 1.19635 | 4.9761 | 71.68 | -0.2399 | 0.0168 | 0.2567 | 1,074.9314 | 0.149038 | -439.116173 | -439.108416 | -439.107472 | -439.148702 | 29.859 | CC1NC2CC(=O)OC12 | CC1NC2CC(=O)OC12 | true | CC1CC2CC(C)C2C1 | O=C1CC2NCC2O1 | 127.143 | 30.8827 | -0.3378 | 3 | 1 |
115,585 | 2.58155 | 1.02789 | 0.94997 | 2.3824 | 81.68 | -0.2389 | 0.0683 | 0.3073 | 1,407.8287 | 0.203643 | -425.411195 | -425.400536 | -425.399591 | -425.447276 | 38.73 | CCC1(C)OCC1CO | CCC1(C)OCC1CO | true | CCC1CCC1(C)CC | C1COC1 | 130.187 | 35.2238 | 0.7938 | 2 | 1 |
24,847 | 2.54339 | 1.80025 | 1.12945 | 2.4499 | 75.68 | -0.2516 | -0.1021 | 0.1495 | 1,016.6001 | 0.103884 | -429.05768 | -429.050375 | -429.04943 | -429.089976 | 27.239 | N=C1NC(=N)N=CN=C1 | N=c1cncnc(=N)[nH]1 | false | CC1CCCCC(C)C1 | N=c1cncnc(=N)[nH]1 | 123.119 | 28.0921 | -1.23636 | 4 | 3 |
91,116 | 2.72003 | 1.80415 | 1.45002 | 1.8985 | 76.11 | -0.2232 | 0.0657 | 0.2888 | 971.2928 | 0.174842 | -403.142816 | -403.135623 | -403.134679 | -403.174239 | 29.68 | OC1CC2C3CCC1N23 | OC1CC2C3CCC1N32 | false | CC1CC2C3CCC1C32 | C1CC2C3CCC1N23 | 125.171 | 33.0608 | -0.0338 | 2 | 1 |
45,955 | 2.04928 | 1.87483 | 1.03293 | 2.8824 | 68.5 | -0.2495 | -0.0447 | 0.2048 | 1,082.8869 | 0.099726 | -436.703891 | -436.695652 | -436.694707 | -436.737636 | 29.896 | O=C1CNC(=O)C1C#C | C#CC1C(=O)CNC1=O | false | CCC1C(C)CCC1C | O=C1CNC(=O)C1 | 123.111 | 30.3397 | -1.0653 | 2 | 1 |
121,073 | 3.97426 | 0.74507 | 0.65182 | 2.3421 | 79.17 | -0.2361 | -0.0135 | 0.2226 | 1,693.3944 | 0.182074 | -424.259763 | -424.250262 | -424.249318 | -424.29488 | 34.869 | OCCC1CCC(=O)C1 | O=C1CCC(CCO)C1 | false | CCCC1CCC(C)C1 | O=C1CCCC1 | 128.171 | 34.0508 | 0.738 | 2 | 1 |
58,555 | 2.21502 | 1.43434 | 1.36641 | 3.4318 | 74.59 | -0.2191 | 0.0098 | 0.2289 | 1,110.3342 | 0.169712 | -440.291254 | -440.281715 | -440.280771 | -440.325445 | 35.168 | CN(C)C1(C)COC1=O | CN(C)C1(C)COC1=O | true | CC(C)C1(C)CCC1C | O=C1CCO1 | 129.159 | 33.051 | -0.1365 | 3 | 0 |
68,282 | 2.25169 | 1.61048 | 1.47653 | 2.4131 | 72.82 | -0.2517 | -0.0371 | 0.2146 | 1,012.3625 | 0.146247 | -439.026584 | -439.018117 | -439.017173 | -439.059767 | 32.381 | CC12CC(N1)C2(O)C=O | CC12CC(N1)C2(O)C=O | true | CCC1(C)C2CC1(C)C2 | C1C2CC1N2 | 127.143 | 30.9595 | -0.9494 | 3 | 2 |
126,963 | 6.37211 | 0.82144 | 0.73627 | 4.2132 | 70.18 | -0.229 | 0.0297 | 0.2587 | 1,507.9745 | 0.124 | -471.196294 | -471.187665 | -471.186721 | -471.230402 | 30.878 | CCNC1=NOC(=N)O1 | CCNc1noc(=N)o1 | false | CCCC1CCC(C)C1 | N=c1ocno1 | 129.119 | 28.7874 | 0.17887 | 5 | 2 |
106,210 | 2.80641 | 1.69468 | 1.26732 | 1.709 | 78.75 | -0.2304 | -0.0058 | 0.2246 | 1,041.3178 | 0.158999 | -385.81623 | -385.808639 | -385.807694 | -385.848131 | 30.666 | CCC12C=CC3C1OC23 | CCC12C=CC3C1OC32 | false | CCC12CCC3C1CC32 | C1=CC2C3OC2C13 | 122.167 | 34.015 | 1.3498 | 1 | 0 |
69,696 | 3.14163 | 1.23266 | 1.16485 | 3.8893 | 72.82 | -0.2166 | -0.0279 | 0.1887 | 1,105.2699 | 0.134011 | -421.743001 | -421.734989 | -421.734045 | -421.776046 | 31.001 | OC12CC1C1C(C=O)C21 | O=CC1C2C3CC3(O)C12 | false | CCC1C2C3CC3(C)C12 | C1C2C1C1CC21 | 124.139 | 29.5908 | -0.1879 | 2 | 1 |
92,492 | 2.58993 | 1.33611 | 1.12988 | 1.3926 | 84.49 | -0.2556 | 0.0718 | 0.3274 | 1,211.0153 | 0.206843 | -388.297284 | -388.288402 | -388.287458 | -388.330567 | 35.405 | CC12CCC1CC(O)C2 | CC12CCC1CC(O)C2 | true | CC1CC2CCC2(C)C1 | C1CC2CCC2C1 | 126.199 | 36.0718 | 1.5574 | 1 | 1 |
36,218 | 4.06449 | 1.09942 | 0.98922 | 2.5136 | 73.06 | -0.2262 | 0.001 | 0.2272 | 1,190.1969 | 0.12601 | -396.939828 | -396.932109 | -396.931165 | -396.97287 | 29.054 | N#CCC1=NC2CC2N1 | N#CCC1=NC2CC2N1 | true | CCCC1CC2CC2C1 | C1=NC2CC2N1 | 121.143 | 32.9937 | 0.04268 | 3 | 1 |
23,426 | 2.76625 | 1.28987 | 1.07357 | 4.2015 | 74.01 | -0.2499 | -0.0087 | 0.2412 | 1,123.6816 | 0.112409 | -416.74526 | -416.737363 | -416.736418 | -416.778002 | 29.607 | ON=C1CC2C(C#N)C12 | N#CC1C2CC(=NO)C12 | false | CCC1CC2C(CC)C12 | N=C1CC2CC12 | 122.127 | 29.9215 | 0.60608 | 3 | 1 |
11,746 | 5.14304 | 1.28854 | 1.22095 | 1.8475 | 67.89 | -0.2556 | 0.0716 | 0.3272 | 1,049.3327 | 0.152766 | -384.902177 | -384.894005 | -384.893061 | -384.93482 | 30.446 | CC1CC2(CO)OC12 | CC1CC2(CO)OC12 | true | CCC12CC(C)C1C2 | C1CC2OC12 | 114.144 | 28.4708 | 0.1561 | 2 | 1 |
77,002 | 3.03606 | 1.02592 | 0.97132 | 1.1806 | 85.05 | -0.2492 | 0.0505 | 0.2997 | 1,346.2092 | 0.179354 | -387.045542 | -387.035188 | -387.034244 | -387.080411 | 38.95 | CC1(C)C(O)C1CC#C | C#CCC1C(O)C1(C)C | false | CCCC1C(C)C1(C)C | C1CC1 | 124.183 | 36.7278 | 1.0266 | 1 | 1 |
85,863 | 1.98419 | 1.74821 | 1.30706 | 2.7449 | 75.33 | -0.2355 | 0.067 | 0.3025 | 1,080.7782 | 0.169084 | -440.242538 | -440.233067 | -440.232122 | -440.276153 | 36.356 | CC1(O)CC(O)C11CN1 | CC1(O)CC(O)C12CN2 | false | CC1CC(C)(C)C12CC2 | C1CC2(C1)CN2 | 129.159 | 31.9813 | -1.156 | 3 | 3 |
63,669 | 4.53111 | 0.67626 | 0.64019 | 5.2696 | 84.88 | -0.2548 | 0.0406 | 0.2954 | 1,778.3607 | 0.181394 | -383.276125 | -383.265917 | -383.264973 | -383.311933 | 36.929 | CC1(C)NC1CCC#N | CC1(C)NC1CCC#N | true | CCCCC1CC1(C)C | C1CN1 | 124.187 | 35.8497 | 1.04058 | 2 | 1 |
31,284 | 2.41604 | 1.54301 | 0.9999 | 2.3149 | 71.42 | -0.2154 | 0.0121 | 0.2274 | 1,152.3965 | 0.136738 | -458.978487 | -458.970146 | -458.969202 | -459.011761 | 31.115 | OCC1=C(CO)C=CO1 | OCc1ccoc1CO | false | CCC1CCCC1CC | c1ccoc1 | 128.127 | 30.5536 | 0.2642 | 3 | 2 |
20,065 | 4.71873 | 1.23429 | 1.05807 | 0.07 | 81.66 | -0.2649 | 0.0852 | 0.3501 | 1,189.1434 | 0.202528 | -313.076785 | -313.068592 | -313.067648 | -313.110759 | 30.944 | C1CC1C1CCCC1 | C1CCC(C2CC2)C1 | false | C1CCC(C2CC2)C1 | C1CCC(C2CC2)C1 | 110.2 | 34.682 | 2.5866 | 0 | 0 |
62,809 | 2.23668 | 1.53394 | 1.34323 | 4.4975 | 80.84 | -0.2571 | 0.0097 | 0.2667 | 1,079.399 | 0.15918 | -382.014909 | -382.006151 | -382.005207 | -382.04824 | 33.345 | CC1(C)C2CC1(N2)C#N | CC1(C)C2CC1(C#N)N2 | false | CCC12CC(C1)C2(C)C | C1C2CC1N2 | 122.171 | 33.6657 | 0.65048 | 2 | 1 |
63,034 | 3.42634 | 1.23362 | 1.15684 | 1.5165 | 83.57 | -0.2208 | 0.08 | 0.3008 | 1,187.219 | 0.180624 | -387.036401 | -387.027556 | -387.026612 | -387.069206 | 35.015 | CC1(C)C2OC3(CC3)C12 | CC1(C)C2OC3(CC3)C21 | false | CC1(C)C2CC3(CC3)C21 | C1C2OC3(CC3)C12 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
85,301 | 2.40901 | 1.79322 | 1.28105 | 3.4519 | 80.44 | -0.25 | 0.0355 | 0.2855 | 1,055.3422 | 0.173405 | -403.164036 | -403.156298 | -403.155353 | -403.196098 | 31.039 | CC1OC(=N)C2CC1C2 | CC1OC(=N)C2CC1C2 | true | CC1CC(C)C2CC1C2 | N=C1OCC2CC1C2 | 125.171 | 34.4877 | 1.40857 | 2 | 1 |
105,845 | 2.07296 | 1.6089 | 1.22126 | 3.4568 | 72.09 | -0.2329 | 0.0014 | 0.2344 | 1,114.4224 | 0.146561 | -439.071931 | -439.06292 | -439.061976 | -439.105804 | 32.877 | CNC12C(C)C1OC2=O | CNC12C(=O)OC1C2C | false | CCC12C(C)CC1C2C | O=C1OC2CC12 | 127.143 | 30.8347 | -0.4803 | 3 | 1 |
36,516 | 3.52403 | 0.92414 | 0.7802 | 0.7706 | 91.39 | -0.2574 | 0.0562 | 0.3136 | 1,516.5725 | 0.207094 | -351.153957 | -351.144853 | -351.143908 | -351.187734 | 35.816 | C#CCC1CCCCC1 | C#CCC1CCCCC1 | true | CCCC1CCCCC1 | C1CCCCC1 | 122.211 | 40.025 | 2.59 | 0 | 0 |
44,326 | 3.45511 | 2.01182 | 1.62603 | 2.6714 | 64.86 | -0.248 | -0.0272 | 0.2208 | 808.1835 | 0.104031 | -432.839955 | -432.834111 | -432.833167 | -432.870112 | 23.792 | N=C1OC2C3N=CN1C23 | N=C1OC2C3N=CN1C32 | false | CC1CC2C3CCC1C32 | N=C1OC2C3N=CN1C32 | 123.115 | 30.5067 | -0.58533 | 3 | 1 |
37,710 | 3.49736 | 1.91643 | 1.47497 | 0.2514 | 84.1 | -0.2236 | 0.0163 | 0.2399 | 919.0772 | 0.162303 | -348.687675 | -348.681489 | -348.680545 | -348.717698 | 27.236 | C1C2C3C4CC=CC13C24 | C1=CC23CC4C2C(C1)C43 | false | C1CC2C3C4CC3(C1)C24 | C1=CC23CC4C2C(C1)C43 | 118.179 | 34.767 | 1.8284 | 0 | 0 |
131,048 | 5.97572 | 0.96912 | 0.83389 | 7.3727 | 59.3 | -0.2549 | -0.0367 | 0.2182 | 1,240.5587 | 0.077405 | -505.974315 | -505.966484 | -505.96554 | -506.008383 | 27.149 | O=CNC1=NOC(=O)N1 | O=CNc1noc(=O)[nH]1 | false | CCCC1CCC(C)C1 | O=c1[nH]cno1 | 129.075 | 26.8104 | -1.0688 | 4 | 2 |
69,113 | 2.67042 | 1.56558 | 1.20239 | 2.5861 | 76.86 | -0.2376 | -0.023 | 0.2146 | 1,074.9258 | 0.158732 | -423.038234 | -423.029832 | -423.028888 | -423.07081 | 32.345 | CC12CC1(CCO2)C=O | CC12CC1(C=O)CCO2 | false | CCC12CCCC1(C)C2 | C1CC2CC2O1 | 126.155 | 32.088 | 0.7544 | 2 | 0 |
25,792 | 4.37604 | 1.10829 | 0.88433 | 3.5596 | 63.79 | -0.2342 | -0.0478 | 0.1864 | 1,198.2536 | 0.089447 | -489.942953 | -489.93486 | -489.933916 | -489.976134 | 29.119 | NC(=O)C1=NC(O)=CO1 | NC(=O)c1nc(O)co1 | false | CC1CCC(C(C)C)C1 | c1cocn1 | 128.087 | 26.6857 | -0.5209 | 4 | 2 |
90,165 | 3.38605 | 1.50494 | 1.36141 | 1.4235 | 66.81 | -0.2162 | 0.0683 | 0.2845 | 975.7885 | 0.135701 | -458.892031 | -458.884447 | -458.883503 | -458.923905 | 29.664 | OC1CC23CC12OCO3 | OC1CC23CC12OCO3 | true | CC1CC23CCCC12C3 | C1OC23CCC2(C3)O1 | 128.127 | 27.7398 | -0.3634 | 3 | 1 |
4,684 | 6.52468 | 1.32329 | 1.10777 | 3.1128 | 76.28 | -0.2112 | -0.0084 | 0.2029 | 1,026.7743 | 0.107596 | -341.605347 | -341.597805 | -341.59686 | -341.637245 | 27.586 | CC1=NC=C(N1)C#C | C#Cc1cnc(C)[nH]1 | false | CCC1CCC(C)C1 | c1c[nH]cn1 | 106.128 | 31.2597 | 0.69942 | 1 | 1 |
97,302 | 4.00918 | 0.91064 | 0.78056 | 2.896 | 85.04 | -0.2254 | -0.01 | 0.2154 | 1,493.1456 | 0.159732 | -415.377175 | -415.367554 | -415.366609 | -415.412065 | 34.238 | CN=CN1CC(N)C1=N | CN=CN1CC(N)C1=N | true | CCCC1CC(C)C1C | N=C1CCN1 | 126.163 | 36.8241 | -0.73533 | 3 | 2 |
115,362 | 3.41295 | 0.9487 | 0.84907 | 1.8582 | 88.04 | -0.2465 | 0.0125 | 0.259 | 1,474.4177 | 0.206655 | -388.312477 | -388.302966 | -388.302022 | -388.346855 | 36.455 | CCC1CCC(O)C=C1 | CCC1C=CC(O)CC1 | false | CCC1CCC(C)CC1 | C1=CCCCC1 | 126.199 | 38.1618 | 1.7235 | 1 | 1 |
16,346 | 3.00971 | 1.85591 | 1.42266 | 1.1611 | 63.97 | -0.2414 | 0.0486 | 0.2899 | 913.1026 | 0.141961 | -400.939246 | -400.931249 | -400.930305 | -400.971757 | 29.722 | OCC12CN1CC2O | OCC12CN1CC2O | true | CCC12CC1CC2C | C1CN2CC12 | 115.132 | 27.3966 | -1.5924 | 3 | 2 |
124,644 | 4.2741 | 0.99828 | 0.89649 | 2.5607 | 75.71 | -0.2251 | 0.0104 | 0.2355 | 1,336.7928 | 0.146611 | -439.085585 | -439.076802 | -439.075858 | -439.119759 | 32.153 | CC(C)OC1=CC=NO1 | CC(C)Oc1ccno1 | false | CC(C)CC1CCCC1 | c1cnoc1 | 127.143 | 32.267 | 1.4618 | 3 | 0 |
43,090 | 3.14793 | 1.67004 | 1.58162 | 3.2758 | 77.68 | -0.2296 | -0.0074 | 0.2222 | 930.2824 | 0.163482 | -385.925438 | -385.919042 | -385.918098 | -385.955981 | 27.265 | O=C1C2CC3CC2C1C3 | O=C1C2CC3CC1C2C3 | false | CC1C2CC3CC1C2C3 | O=C1C2CC3CC1C2C3 | 122.167 | 32.818 | 1.2314 | 1 | 0 |
80,090 | 2.41903 | 1.80903 | 1.4151 | 3.9834 | 70.8 | -0.2213 | -0.0097 | 0.2115 | 951.0517 | 0.126304 | -437.915996 | -437.908606 | -437.907662 | -437.947657 | 29.23 | OC1C2C=CNC(=O)C12 | O=C1NC=CC2C(O)C12 | false | CC1CCCC2C(C)C12 | O=C1NC=CC2CC12 | 125.127 | 30.2695 | -0.7632 | 2 | 2 |
100,030 | 2.46306 | 1.20311 | 1.0062 | 2.2379 | 82.07 | -0.2478 | 0.0602 | 0.308 | 1,315.1092 | 0.203459 | -425.414075 | -425.403483 | -425.402539 | -425.448959 | 40.305 | CC1CC1C(C)(O)CO | CC1CC1C(C)(O)CO | true | CCC(C)(C)C1CC1C | C1CC1 | 130.187 | 34.9806 | 0.3857 | 2 | 2 |
29,903 | 5.47812 | 0.91816 | 0.83423 | 3.5345 | 81.45 | -0.2047 | 0.0367 | 0.2415 | 1,390.9304 | 0.148221 | -401.957719 | -401.949222 | -401.948278 | -401.991687 | 30.979 | CN1C=CC(=C1)C1CO1 | Cn1ccc(C2CO2)c1 | false | CC1CCC(C2CC2)C1 | c1cc(C2CO2)c[nH]1 | 123.155 | 34.106 | 1.0964 | 2 | 0 |
41,670 | 2.80678 | 2.06563 | 1.6223 | 0.963 | 74.57 | -0.2273 | -0.0071 | 0.2202 | 878.8634 | 0.151211 | -401.91804 | -401.911595 | -401.910651 | -401.948518 | 27.038 | C1CN2C3C=CC(O1)C23 | C1=CC2C3C1OCCN23 | false | C1CC2CCC3C(C1)C23 | C1=CC2C3C1OCCN23 | 123.155 | 33.162 | 0.0078 | 2 | 0 |
36,541 | 3.99605 | 0.99023 | 0.905 | 3.5075 | 81.1 | -0.2407 | -0.0336 | 0.2071 | 1,303.7081 | 0.123717 | -400.726153 | -400.717852 | -400.716908 | -400.760269 | 30.383 | C#CCN=C1OCC=C1 | C#CCN=C1C=CCO1 | false | CCCCC1CCCC1 | N=C1C=CCO1 | 121.139 | 36.227 | 0.6045 | 2 | 0 |
77,623 | 2.11852 | 1.45959 | 1.29376 | 2.0908 | 84.41 | -0.224 | 0.017 | 0.2411 | 1,138.4447 | 0.156504 | -385.822296 | -385.812935 | -385.81199 | -385.855922 | 35.272 | CC1C2(C)COC12C#C | C#CC12OCC1(C)C2C | false | CCC12CCC1(C)C2C | C1OC2CC12 | 122.167 | 34.787 | 1.0446 | 1 | 0 |
122,153 | 3.51864 | 0.78361 | 0.77444 | 3.0858 | 76.04 | -0.249 | 0.0748 | 0.3237 | 1,578.8022 | 0.179494 | -461.329125 | -461.318685 | -461.317741 | -461.365163 | 38.146 | CC1(CC1O)OCCO | CC1(OCCO)CC1O | false | CCCCC1(C)CC1C | C1CC1 | 132.159 | 32.0666 | -0.4814 | 3 | 2 |
15,368 | 5.3819 | 0.93295 | 0.87034 | 3.8246 | 70.13 | -0.2415 | -0.016 | 0.2255 | 1,329.4316 | 0.15125 | -384.920333 | -384.911365 | -384.91042 | -384.954933 | 31.12 | COC1CC1CC=O | COC1CC1CC=O | true | CCCC1CC1CC | C1CC1 | 114.144 | 29.585 | 0.6103 | 2 | 0 |
130,220 | 3.06756 | 1.45873 | 1.04957 | 0.7079 | 72.2 | -0.2001 | 0.0116 | 0.2117 | 1,106.0495 | 0.126955 | -430.215632 | -430.207598 | -430.206653 | -430.248573 | 29.786 | NC1=NNN=C1N1CC1 | Nc1n[nH]nc1N1CC1 | false | CC1CCCC1C1CC1 | c1n[nH]nc1N1CC1 | 125.135 | 33.0081 | -0.7931 | 4 | 2 |
83,323 | 2.18661 | 1.70087 | 1.45929 | 2.2777 | 74.78 | -0.2308 | -0.0081 | 0.2227 | 1,021.768 | 0.15951 | -423.034339 | -423.025903 | -423.024959 | -423.06688 | 32.713 | CC1C2CCC1(O)C2=O | CC1C2CCC1(O)C2=O | true | CC1C2CCC1(C)C2C | O=C1C2CCC1C2 | 126.155 | 31.8448 | 0.3463 | 2 | 1 |
87,523 | 3.29908 | 1.33718 | 1.26721 | 1.6906 | 82.22 | -0.2505 | 0.0951 | 0.3456 | 1,119.3092 | 0.18398 | -387.069762 | -387.061852 | -387.060908 | -387.101859 | 31.826 | CC1OC11C2CC1CC2 | CC1OC12C1CCC2C1 | false | CC1CC12C1CCC2C1 | C1CC2CC1C21CO1 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
129,203 | 3.32864 | 1.4537 | 1.0499 | 1.087 | 73.92 | -0.2567 | -0.1099 | 0.1468 | 1,048.2822 | 0.091142 | -448.914364 | -448.907199 | -448.906255 | -448.946635 | 26.447 | N=C1NN=CC(=O)C=N1 | N=c1ncc(=O)cn[nH]1 | false | CC1CCCC(C)CC1 | N=c1ncc(=O)cn[nH]1 | 124.103 | 28.5074 | -1.35563 | 4 | 2 |
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