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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
127,547 | 3.24924 | 1.41053 | 0.98968 | 3.7466 | 80.11 | -0.1977 | -0.0267 | 0.1709 | 1,142.7872 | 0.125522 | -434.074306 | -434.066113 | -434.065169 | -434.107207 | 30.577 | CN1N=CC(=N)C=C1O | Cn1ncc(=N)cc1O | false | CC1CCC(C)C(C)C1 | N=c1cc[nH]nc1 | 125.131 | 30.7275 | -0.39483 | 4 | 2 |
67,828 | 2.99465 | 1.76202 | 1.44251 | 1.4534 | 78.19 | -0.2216 | 0.0169 | 0.2385 | 958.831 | 0.161664 | -385.890742 | -385.883704 | -385.88276 | -385.921576 | 29.832 | OC12C=CC3CCC1C23 | OC12C=CC3CCC1C32 | false | CC12CCC3CCC1C32 | C1=CC2C3CCC1C23 | 122.167 | 33.7938 | 0.9433 | 1 | 1 |
127,452 | 3.77145 | 1.10984 | 0.86371 | 6.6378 | 77.03 | -0.2226 | -0.0378 | 0.1848 | 1,279.6528 | 0.124824 | -434.094419 | -434.085667 | -434.084723 | -434.128011 | 31.259 | CN1N=C(C=O)C=C1N | Cn1nc(C=O)cc1N | false | CCC1CC(C)C(C)C1 | c1cn[nH]c1 | 125.131 | 33.0079 | -0.1852 | 4 | 1 |
59,829 | 3.8717 | 0.56277 | 0.54423 | 1.7382 | 92.4 | -0.2478 | 0.0422 | 0.29 | 2,181.5936 | 0.202392 | -388.275405 | -388.263738 | -388.262794 | -388.314299 | 41.418 | CC(C)CC#CC(C)O | CC(O)C#CCC(C)C | false | CC(C)CCCC(C)C | 126.199 | 38.9118 | 1.4167 | 1 | 1 | |
112,600 | 3.73321 | 0.82889 | 0.79278 | 3.7772 | 79.86 | -0.2444 | -0.0166 | 0.2278 | 1,513.0583 | 0.180118 | -424.22459 | -424.214539 | -424.213594 | -424.260013 | 36.546 | CC1(CC(CO)C1)C=O | CC1(C=O)CC(CO)C1 | false | CCC1CC(C)(CC)C1 | C1CCC1 | 128.171 | 33.9808 | 0.5939 | 2 | 1 |
95,537 | 2.25553 | 1.44552 | 1.01099 | 3.0635 | 84.97 | -0.2362 | -0.0272 | 0.209 | 1,235.9832 | 0.182825 | -387.121927 | -387.112939 | -387.111995 | -387.155883 | 33.923 | CC1CCC=CC1C=O | CC1CCC=CC1C=O | true | CCC1CCCCC1C | C1=CCCCC1 | 124.183 | 37.092 | 1.7876 | 1 | 0 |
36,395 | 4.53222 | 0.87145 | 0.81241 | 1.98 | 82.33 | -0.2281 | 0.0508 | 0.2789 | 1,453.3261 | 0.157075 | -385.823082 | -385.814129 | -385.813185 | -385.857477 | 33.857 | C#CCC1CC2(CC2)O1 | C#CCC1CC2(CC2)O1 | true | CCCC1CC2(CC2)C1 | C1CC2(CC2)O1 | 122.167 | 34.905 | 1.3312 | 1 | 0 |
123,987 | 3.87336 | 1.65551 | 1.16808 | 2.7906 | 63.83 | -0.2616 | -0.0246 | 0.237 | 944.2015 | 0.092324 | -452.741092 | -452.73495 | -452.734006 | -452.771886 | 23.551 | C1N=COC2=NOC=C12 | C1=NCc2conc2O1 | false | C1CCC2CCCC2C1 | C1=NCc2conc2O1 | 124.099 | 29.327 | 0.5953 | 4 | 0 |
131,761 | 2.72703 | 1.53873 | 0.99036 | 2.5705 | 67.82 | -0.2742 | -0.0677 | 0.2064 | 1,100.8028 | 0.101079 | -469.976171 | -469.968243 | -469.967299 | -470.009226 | 28.393 | OCC1=NOC=NC1=N | N=c1nconc1CO | false | CCC1CCCCC1C | N=c1cnocn1 | 127.103 | 26.0755 | -0.95863 | 5 | 2 |
126,959 | 3.2294 | 1.0346 | 0.7967 | 1.5249 | 79.44 | -0.2004 | 0.0155 | 0.2159 | 1,448.1445 | 0.160273 | -415.40061 | -415.391086 | -415.390141 | -415.435557 | 33.898 | CCNC1=NNN=C1C | CCNc1n[nH]nc1C | false | CCCC1CCCC1C | c1cn[nH]n1 | 126.163 | 35.2834 | 0.54492 | 3 | 2 |
26,782 | 3.60391 | 1.16687 | 0.88708 | 6.7833 | 77.73 | -0.22 | -0.0459 | 0.174 | 1,230.3947 | 0.101066 | -432.91458 | -432.906068 | -432.905124 | -432.948166 | 30.148 | CC1=C(N)OC(=N1)C#N | Cc1nc(C#N)oc1N | false | CCC1CC(C)C(C)C1 | c1cocn1 | 123.115 | 30.3674 | 0.4369 | 4 | 1 |
40,079 | 3.15881 | 1.34203 | 1.27668 | 1.8779 | 80.36 | -0.2559 | 0.0702 | 0.3261 | 1,098.765 | 0.184416 | -387.075727 | -387.067991 | -387.067047 | -387.108465 | 30.964 | C1OC11CC2CCC2C1 | C1CC2CC3(CO3)CC12 | false | C1CC2CC3(CC3)CC12 | C1CC2CC3(CO3)CC12 | 124.183 | 34.131 | 1.5754 | 1 | 0 |
29,615 | 3.26357 | 1.1468 | 0.86934 | 1.5093 | 70.93 | -0.2056 | 0.01 | 0.2156 | 1,260.8075 | 0.113036 | -453.949151 | -453.940818 | -453.939873 | -453.982873 | 30.323 | NC1=COC=C1OC=N | N=COc1cocc1N | false | CCCC1CCCC1C | c1ccoc1 | 126.115 | 32.5321 | 0.84767 | 4 | 2 |
99,086 | 4.22027 | 0.7332 | 0.72685 | 3.7255 | 71.06 | -0.2519 | -0.0435 | 0.2084 | 1,589.4576 | 0.144675 | -476.252993 | -476.242752 | -476.241807 | -476.28992 | 34.798 | CN(CC(=O)CO)C=O | CN(C=O)CC(=O)CO | false | CCC(C)CC(C)CC | 131.131 | 30.7868 | -1.364 | 3 | 1 | |
40,033 | 3.52257 | 1.54859 | 1.44326 | 2.3691 | 77.88 | -0.2221 | 0.0773 | 0.2994 | 971.5403 | 0.162595 | -381.995458 | -381.988758 | -381.987813 | -382.02631 | 28.21 | C1NC11CN2CC3C2C13 | C1C2C3C2C2(CN2)CN13 | false | C1C2CC3(CC3)C3C1C23 | C1C2C3C2C2(CN2)CN13 | 122.171 | 33.0747 | -0.7278 | 2 | 1 |
102,497 | 1.92173 | 1.28302 | 0.96529 | 1.0934 | 85.38 | -0.2447 | 0.0729 | 0.3176 | 1,407.8114 | 0.224435 | -426.626776 | -426.614755 | -426.61381 | -426.663563 | 43.85 | CCC(OC)C(C)(C)O | CCC(OC)C(C)(C)O | true | CCC(CC)C(C)(C)C | 132.203 | 37.3858 | 1.1823 | 2 | 1 | |
24,535 | 4.10858 | 1.65862 | 1.18161 | 4.1994 | 79.06 | -0.2003 | -0.0676 | 0.1327 | 949.5469 | 0.106207 | -395.781214 | -395.775265 | -395.774321 | -395.811404 | 24.002 | N1C=NC=C2C=NC=C12 | c1ncc2cncc-2[nH]1 | false | C1CCC2CCCC2C1 | c1ncc2cncc-2[nH]1 | 119.127 | 33.0047 | 0.9095 | 2 | 1 |
28,244 | 5.04915 | 1.29948 | 1.04986 | 3.0873 | 65.27 | -0.1695 | 0.0246 | 0.1941 | 1,060.4773 | 0.103766 | -469.993473 | -469.986353 | -469.985409 | -470.024802 | 27.274 | NC1=NC2=C(N1)OCO2 | Nc1nc2c([nH]1)OCO2 | false | CC1CC2CCCC2C1 | c1nc2c([nH]1)OCO2 | 127.103 | 29.1231 | -0.2794 | 4 | 2 |
75,443 | 2.53645 | 1.43034 | 1.16729 | 3.3746 | 73.56 | -0.2586 | 0.0044 | 0.263 | 1,112.2369 | 0.136727 | -418.04247 | -418.034087 | -418.033143 | -418.075762 | 30.737 | CC1=NCCC(O1)C#N | CC1=NCCC(C#N)O1 | false | CCC1CCCC(C)C1 | C1=NCCCO1 | 124.143 | 33.079 | 0.71728 | 3 | 0 |
124,900 | 3.74528 | 1.27187 | 1.0379 | 1.7347 | 70.16 | -0.2567 | -0.0083 | 0.2484 | 1,125.4295 | 0.12556 | -434.053069 | -434.045246 | -434.044302 | -434.085961 | 28.873 | CC1(CO1)C1=NNN=C1 | CC1(c2cn[nH]n2)CO1 | false | CC1(C2CCCC2)CC1 | c1n[nH]nc1C1CO1 | 125.131 | 29.6867 | 0.0501 | 3 | 1 |
51,764 | 2.60797 | 1.18546 | 0.91527 | 1.7713 | 67.12 | -0.2748 | -0.0147 | 0.2601 | 1,231.5084 | 0.112631 | -453.952278 | -453.943769 | -453.942824 | -453.986812 | 29.46 | O=CNC1COC1C#N | N#CC1OCC1NC=O | false | CCCC1CCC1CC | C1COC1 | 126.115 | 28.3407 | -0.97662 | 3 | 1 |
59,609 | 3.54455 | 0.97451 | 0.79556 | 4.6176 | 78.41 | -0.2617 | 0.0168 | 0.2785 | 1,451.1178 | 0.182503 | -424.286562 | -424.277303 | -424.276359 | -424.320777 | 34.557 | CC(C)C1COC(=O)C1 | CC(C)C1COC(=O)C1 | true | CC1CCC(C(C)C)C1 | O=C1CCCO1 | 128.171 | 33.904 | 1.2055 | 2 | 0 |
99,385 | 7.08254 | 0.5092 | 0.48648 | 3.5928 | 74.17 | -0.2514 | -0.0224 | 0.229 | 2,175.3026 | 0.155704 | -460.209432 | -460.198701 | -460.197757 | -460.247956 | 35.205 | COC(=O)CCCC=O | COC(=O)CCCC=O | true | CCCCCC(C)CC | 130.143 | 31.931 | 0.5286 | 3 | 0 | |
52,513 | 2.37042 | 1.0251 | 0.77152 | 3.2472 | 85.01 | -0.25 | -0.0521 | 0.1979 | 1,507.6549 | 0.131098 | -384.650518 | -384.639699 | -384.638755 | -384.690598 | 36.489 | CC#CC(=O)C(C)C#C | C#CC(C)C(=O)C#CC | false | CCCC(C)C(C)CC | 120.151 | 36.454 | 0.8481 | 1 | 0 | |
48,805 | 2.31052 | 1.53678 | 1.15414 | 4.6678 | 67.84 | -0.273 | -0.0493 | 0.2237 | 1,054.4285 | 0.099602 | -436.655129 | -436.647307 | -436.646363 | -436.687952 | 28.215 | O=CC12CC1OC2C#N | N#CC1OC2CC12C=O | false | CCC1CC2CC12CC | C1OC2CC12 | 123.111 | 27.388 | -0.13362 | 3 | 0 |
44,652 | 2.49731 | 1.84808 | 1.20482 | 5.1762 | 72.31 | -0.2442 | -0.062 | 0.1822 | 989.5626 | 0.113014 | -420.665797 | -420.658708 | -420.657763 | -420.697823 | 27.138 | O=C1CC2C=CC(=O)C12 | O=C1C=CC2CC(=O)C12 | false | CC1CCC2CC(C)C12 | O=C1C=CC2CC(=O)C12 | 122.123 | 30.751 | 0.3305 | 2 | 0 |
122,089 | 3.28411 | 0.73066 | 0.6282 | 3.9651 | 77.02 | -0.2719 | 0.0289 | 0.3008 | 1,798.4274 | 0.168662 | -440.287909 | -440.277114 | -440.27617 | -440.325101 | 36.87 | CCOCC(CO)C#N | CCOCC(C#N)CO | false | CCCCC(CC)CC | 129.159 | 32.6818 | 0.15498 | 3 | 1 | |
70,454 | 3.16647 | 1.30806 | 1.21118 | 1.3482 | 67.82 | -0.2326 | 0.0661 | 0.2987 | 1,075.9194 | 0.134622 | -458.880137 | -458.872154 | -458.87121 | -458.91272 | 30.535 | OC12CC1OC2C1CO1 | OC12CC1OC2C1CO1 | true | CC12CC1CC2C1CC1 | C1OC1C1OC2CC21 | 128.127 | 27.9678 | -0.7126 | 3 | 1 |
12,841 | 2.91228 | 2.39924 | 1.76361 | 1.3064 | 71.92 | -0.236 | 0.0255 | 0.2614 | 817.74 | 0.154838 | -347.804444 | -347.797336 | -347.796392 | -347.835627 | 28.317 | OC12CCC1C=CC2 | OC12CC=CC1CC2 | false | CC12CCCC1CC2 | C1=CC2CCC2C1 | 110.156 | 31.4308 | 1.0874 | 1 | 1 |
15,973 | 3.24139 | 1.74755 | 1.31659 | 1.3119 | 65.51 | -0.2395 | -0.033 | 0.2065 | 936.5513 | 0.128952 | -383.707462 | -383.699802 | -383.698858 | -383.740319 | 27.658 | O=CC1COC11CC1 | O=CC1COC12CC2 | false | CCC1CCC12CC2 | C1CC2(CC2)O1 | 112.128 | 27.471 | 0.3643 | 2 | 0 |
124,603 | 2.50274 | 1.40142 | 1.11367 | 2.9813 | 81.89 | -0.206 | 0.0382 | 0.2442 | 1,191.8591 | 0.172061 | -399.356664 | -399.347284 | -399.346339 | -399.391076 | 34.87 | CC(C)N1N=CC=C1N | CC(C)n1nccc1N | false | CC(C)C1CCCC1C | c1cn[nH]c1 | 125.175 | 37.0244 | 1.0462 | 3 | 1 |
108,320 | 2.94007 | 1.27642 | 1.04177 | 2.4118 | 75.83 | -0.2144 | 0.0577 | 0.2721 | 1,211.8924 | 0.170249 | -440.225194 | -440.216284 | -440.21534 | -440.25897 | 33.372 | CN1CC2(CO)OCC12 | CN1CC2(CO)OCC12 | true | CCC12CCC1C(C)C2 | C1OC2CNC12 | 129.159 | 32.1868 | -0.9383 | 3 | 1 |
109,768 | 2.28776 | 1.05487 | 0.8465 | 1.4173 | 89.41 | -0.2518 | 0.0739 | 0.3257 | 1,523.0182 | 0.226668 | -389.485604 | -389.474217 | -389.473273 | -389.522305 | 41.643 | CCC1C(C)C1C(C)O | CCC1C(C)C1C(C)O | true | CCC1C(C)C1C(C)C | C1CC1 | 128.215 | 38.1158 | 1.6593 | 1 | 1 |
22,884 | 3.43946 | 1.18624 | 0.94895 | 2.1031 | 72.23 | -0.2382 | -0.0425 | 0.1958 | 1,188.9012 | 0.123751 | -474.983553 | -474.974974 | -474.974029 | -475.017003 | 32.178 | ON=C1C=CC(O)C1O | ON=C1C=CC(O)C1O | true | CCC1CCC(C)C1C | N=C1C=CCC1 | 129.115 | 30.3751 | -0.8918 | 4 | 3 |
14,260 | 4.18807 | 1.75297 | 1.57576 | 5.1537 | 57.25 | -0.2717 | 0.0091 | 0.2808 | 817.1413 | 0.107467 | -419.675696 | -419.668939 | -419.667995 | -419.7069 | 25.115 | OC1CC2C1OC2=O | O=C1OC2C(O)CC12 | false | CC1CC2C(C)CC12 | O=C1OC2CCC12 | 114.1 | 23.9938 | -0.7074 | 3 | 1 |
111,119 | 3.45832 | 1.29916 | 1.20127 | 0.9664 | 81.88 | -0.2402 | 0.0946 | 0.3348 | 1,137.2726 | 0.184552 | -387.033886 | -387.026206 | -387.025262 | -387.065939 | 31.198 | COC1C2CC1C1CC21 | COC1C2CC1C1CC12 | false | CCC1C2CC1C1CC21 | C1C2CC1C1CC21 | 124.183 | 33.991 | 1.2872 | 1 | 0 |
125,035 | 3.32475 | 1.30798 | 0.94579 | 5.9065 | 72.71 | -0.2255 | -0.0635 | 0.162 | 1,167.2585 | 0.112485 | -450.138789 | -450.130184 | -450.12924 | -450.172155 | 30.488 | CC1=C(N)N=NN1C=O | Cc1c(N)nnn1C=O | false | CCC1CCC(C)C1C | c1c[nH]nn1 | 126.119 | 31.3199 | -0.79298 | 5 | 1 |
66,661 | 4.64232 | 1.20877 | 1.16552 | 5.3448 | 74.63 | -0.2393 | -0.007 | 0.2323 | 1,069.2306 | 0.112126 | -379.562873 | -379.555572 | -379.554628 | -379.594524 | 28.037 | CC12C3C1C1(C#N)C2N31 | CC12C3C1C1(C#N)C2N31 | true | CCC12C3C4C1C4(C)C32 | C12C3C1N1C2C31 | 118.139 | 29.356 | -0.03512 | 2 | 0 |
8,822 | 2.83879 | 1.63893 | 1.10202 | 0.9774 | 66.79 | -0.2655 | 0.0126 | 0.278 | 1,064.3945 | 0.129517 | -379.97498 | -379.965721 | -379.964776 | -380.010229 | 31.272 | CNC(=O)C(C)C#N | CNC(=O)C(C)C#N | true | CCC(C)C(C)CC | 112.132 | 28.8437 | -0.10792 | 2 | 1 | |
34,513 | 5.09015 | 1.20775 | 1.09944 | 1.6771 | 84.92 | -0.2168 | -0.0397 | 0.1772 | 1,096.5281 | 0.125114 | -363.498435 | -363.491618 | -363.490674 | -363.529487 | 27.893 | C#CC1=CC2C3CN2C13 | C#CC1=CC2C3CN2C13 | true | CCC1CC2C3CC2C13 | C1=CC2C3CN2C13 | 117.151 | 34.688 | 0.2422 | 1 | 0 |
32,573 | 1.95362 | 1.8317 | 1.02798 | 1.0618 | 82.75 | -0.171 | 0.0611 | 0.2322 | 1,202.0315 | 0.170441 | -403.191588 | -403.181919 | -403.180975 | -403.226022 | 35.78 | CCN1C(C)=CC=C1O | CCn1c(C)ccc1O | false | CCC1C(C)CCC1C | c1cc[nH]c1 | 125.171 | 36.5078 | 1.52202 | 2 | 1 |
108,309 | 2.82888 | 1.34529 | 1.08966 | 2.5305 | 74.95 | -0.2262 | 0.0628 | 0.289 | 1,176.571 | 0.170829 | -440.23643 | -440.227588 | -440.226644 | -440.270015 | 33.634 | CC1OC2(CO)CNC12 | CC1OC2(CO)CNC12 | true | CCC12CCC1C(C)C2 | C1OC2CNC12 | 129.159 | 32.1545 | -0.892 | 3 | 2 |
129,461 | 4.32184 | 1.02384 | 0.90541 | 1.6037 | 68.31 | -0.2471 | -0.0246 | 0.2225 | 1,237.6662 | 0.113305 | -453.977436 | -453.969325 | -453.968381 | -454.011464 | 29.265 | NC(=O)CC1=CC=NO1 | NC(=O)Cc1ccno1 | false | CC(C)CC1CCCC1 | c1cnoc1 | 126.115 | 29.4014 | -0.2976 | 3 | 1 |
114,406 | 3.27701 | 1.14457 | 1.13452 | 2.9816 | 73.43 | -0.2602 | 0.0039 | 0.2641 | 1,185.8099 | 0.147493 | -439.058157 | -439.049954 | -439.04901 | -439.091409 | 30.665 | CCC1OC2C1OC2=N | CCC1OC2C(=N)OC12 | false | CCC1CC2C(C)CC12 | N=C1OC2COC12 | 127.143 | 31.5517 | 0.53987 | 3 | 1 |
62,352 | 4.19911 | 1.14452 | 1.10168 | 1.1305 | 64.01 | -0.2918 | -0.0357 | 0.256 | 1,068.3903 | 0.088897 | -452.733858 | -452.726186 | -452.725242 | -452.766104 | 28.355 | NC1(C#N)C2OC(=O)C12 | N#CC1(N)C2OC(=O)C21 | false | CCC1(C)C2CC(C)C21 | O=C1OC2CC12 | 124.099 | 25.9014 | -1.23732 | 4 | 1 |
37,455 | 2.76367 | 2.08468 | 1.79233 | 1.5925 | 75.88 | -0.2221 | 0.0773 | 0.2994 | 864.2318 | 0.163372 | -385.860087 | -385.853963 | -385.853019 | -385.890146 | 26.931 | C1C2C1C1COC3C2C13 | C1OC2C3C1C1CC1C23 | false | C1CC2C3C1C1CC1C23 | C1OC2C3C1C1CC1C23 | 122.167 | 31.807 | 0.8971 | 1 | 0 |
127,721 | 2.40022 | 1.68523 | 1.00245 | 1.5133 | 75.34 | -0.2672 | -0.0725 | 0.1947 | 1,136.496 | 0.123805 | -434.090054 | -434.081173 | -434.080229 | -434.12468 | 30.438 | CN1N=NC(C)=C1C=O | Cc1nnn(C)c1C=O | false | CCC1C(C)CCC1C | c1c[nH]nn1 | 125.131 | 31.1275 | -0.06398 | 4 | 0 |
88,540 | 3.3441 | 1.24473 | 1.11991 | 3.2728 | 79.15 | -0.221 | 0.0718 | 0.2928 | 1,157.8191 | 0.171899 | -403.043649 | -403.035587 | -403.034643 | -403.076867 | 31.711 | OC1CC1C12CN(C1)C2 | OC1CC1C12CN(C1)C2 | true | CC1CC1C12CC(C1)C2 | C1CC1C12CN(C1)C2 | 125.171 | 32.9868 | -0.3172 | 2 | 1 |
118,896 | 3.20387 | 0.99112 | 0.89917 | 2.6561 | 74.49 | -0.2306 | 0.0583 | 0.289 | 1,355.3571 | 0.169516 | -440.220356 | -440.210979 | -440.210035 | -440.254705 | 35.047 | OCCC1(O)CN2CC12 | OCCC1(O)CN2CC21 | false | CCCC1(C)CC2CC21 | C1CN2CC12 | 129.159 | 32.0136 | -1.2023 | 3 | 2 |
13,974 | 6.1343 | 1.07301 | 1.00002 | 2.0499 | 76.46 | -0.2311 | 0.0287 | 0.2597 | 1,206.3508 | 0.129025 | -346.544145 | -346.536083 | -346.535139 | -346.577801 | 28.751 | CC#CC12CCC1O2 | CC#CC12CCC1O2 | true | CCCC12CCC1C2 | C1CC2OC12 | 108.14 | 30.288 | 0.9411 | 1 | 0 |
98,298 | 3.05753 | 1.03634 | 0.89238 | 3.8182 | 73.13 | -0.2422 | 0.0161 | 0.2583 | 1,362.7725 | 0.159243 | -456.345558 | -456.335833 | -456.334889 | -456.381251 | 34.466 | CNC(=O)C(O)C1CN1 | CNC(=O)C(O)C1CN1 | true | CCC(C)C(C)C1CC1 | C1CN1 | 130.147 | 31.8642 | -1.9349 | 3 | 3 |
111,508 | 2.48223 | 1.58842 | 1.13193 | 1.4969 | 74.81 | -0.2267 | 0.0576 | 0.2843 | 1,124.8057 | 0.171148 | -440.239357 | -440.23053 | -440.229586 | -440.272783 | 33.287 | COC1C2CN2CC1O | COC1C(O)CN2CC12 | false | CCC1C(C)CC2CC21 | C1CC2CN2C1 | 129.159 | 32.1648 | -0.9399 | 3 | 1 |
19,052 | 3.60046 | 2.1992 | 2.028 | 1.5362 | 70.01 | -0.2344 | 0.0899 | 0.3243 | 774.5876 | 0.155851 | -347.779499 | -347.773066 | -347.772122 | -347.809689 | 26.372 | CC1OC2CC3C2C13 | CC1OC2CC3C1C23 | false | CC1CC2CC3C1C23 | C1OC2CC3C1C23 | 110.156 | 29.422 | 1.0396 | 1 | 0 |
78,076 | 4.05599 | 1.02558 | 0.87789 | 4.1342 | 67.62 | -0.2476 | -0.0026 | 0.245 | 1,264.0534 | 0.122983 | -474.978135 | -474.969764 | -474.96882 | -475.01131 | 30.924 | OC1C2C(C1O)N2C=O | O=CN1C2C(O)C(O)C21 | false | CCC1C2C(C)C(C)C12 | C1CC2NC12 | 129.115 | 27.4926 | -2.069 | 3 | 2 |
17,331 | 3.4759 | 2.17976 | 1.82676 | 2.241 | 70.78 | -0.2183 | 0.0739 | 0.2922 | 808.92 | 0.155899 | -343.939463 | -343.932698 | -343.931754 | -343.969864 | 27.536 | CC12CN1CC1NC21 | CC12CN1CC1NC12 | false | CC12CC1CC1CC12 | C1C2NC2C2CN12 | 110.16 | 30.6897 | -0.5853 | 2 | 1 |
62,068 | 4.33699 | 0.67783 | 0.61106 | 2.8976 | 80.56 | -0.2521 | -0.0259 | 0.2262 | 1,831.9723 | 0.179282 | -424.212717 | -424.202381 | -424.201437 | -424.249674 | 36.229 | CC(OCC1CC1)C=O | CC(C=O)OCC1CC1 | false | CCC(C)CCC1CC1 | C1CC1 | 128.171 | 34.202 | 1.0004 | 2 | 0 |
79,344 | 3.14399 | 1.47412 | 1.38403 | 1.5991 | 84.67 | -0.2313 | 0.0893 | 0.3207 | 1,077.8249 | 0.196696 | -367.224777 | -367.216876 | -367.215932 | -367.256526 | 32.464 | CC1C2N3CC1CC23C | CC1C2CN3C1C3(C)C2 | false | CC1C2CC3C1C3(C)C2 | C1C2CC3C1N3C2 | 123.199 | 36.17 | 1.0989 | 1 | 0 |
55,118 | 2.49532 | 1.46467 | 1.16262 | 3.0509 | 72.56 | -0.2174 | -0.0098 | 0.2076 | 1,111.4161 | 0.145477 | -439.04308 | -439.03402 | -439.033076 | -439.077215 | 33.604 | CC(=O)C1NC2CC12O | CC(=O)C1NC2CC21O | false | CC(C)C1CC2CC21C | C1NC2CC12 | 127.143 | 30.9595 | -0.9494 | 3 | 2 |
61,802 | 4.40132 | 0.74231 | 0.72094 | 2.1459 | 66.48 | -0.249 | -0.0533 | 0.1957 | 1,539.2056 | 0.132004 | -496.109745 | -496.099933 | -496.098989 | -496.14566 | 34.062 | OC(CC=O)C(O)C=O | O=CCC(O)C(O)C=O | false | CCCC(C)C(C)CC | 132.115 | 28.7586 | -1.5039 | 4 | 2 | |
32,495 | 1.97312 | 1.69103 | 0.97346 | 2.6356 | 87.83 | -0.2037 | 0.017 | 0.2207 | 1,219.8825 | 0.147689 | -364.829455 | -364.820479 | -364.819535 | -364.863293 | 33.874 | CCC1=CNC=C1C#C | C#Cc1c[nH]cc1CC | false | CCC1CCCC1CC | c1cc[nH]c1 | 119.167 | 38.1057 | 1.5584 | 0 | 1 |
63,786 | 3.35785 | 1.25017 | 1.18584 | 3.7864 | 75.66 | -0.2315 | -0.0319 | 0.1996 | 1,128.9508 | 0.157087 | -423.01706 | -423.008414 | -423.00747 | -423.050219 | 33.22 | CC1(C)OC2C1CC2=O | CC1(C)OC2C(=O)CC21 | false | CC1CC2C1CC2(C)C | O=C1CC2COC12 | 126.155 | 32.066 | 0.7528 | 2 | 0 |
19,232 | 2.99904 | 2.07326 | 1.56069 | 1.7393 | 73.22 | -0.2339 | 0.0293 | 0.2632 | 871.9133 | 0.141498 | -326.644736 | -326.637019 | -326.636075 | -326.676426 | 29.536 | CC1C2CN2C1C#C | C#CC1C(C)C2CN12 | false | CCC1C(C)C2CC12 | C1CN2CC12 | 107.156 | 32.279 | 0.3221 | 1 | 0 |
117,104 | 2.37795 | 1.09182 | 0.82078 | 4.2332 | 75.11 | -0.2558 | 0.0129 | 0.2687 | 1,421.8955 | 0.145034 | -439.081568 | -439.071356 | -439.070412 | -439.118257 | 36.252 | CCNC(=O)C(O)C#C | C#CC(O)C(=O)NCC | false | CCCC(C)C(C)CC | 127.143 | 33.5235 | -0.8834 | 2 | 2 | |
133,248 | 2.58771 | 1.82598 | 1.07773 | 1.1173 | 69.25 | -0.2279 | -0.0677 | 0.1602 | 1,021.2958 | 0.101907 | -474.160483 | -474.152999 | -474.152054 | -474.192662 | 27.635 | CN1N=CN=C(F)C1=N | Cn1ncnc(F)c1=N | false | CC1CCCC(C)C1C | N=c1cncn[nH]1 | 128.11 | 26.8157 | -0.56633 | 4 | 1 |
59,571 | 2.91245 | 1.24842 | 1.08833 | 1.1388 | 77.44 | -0.2511 | 0.0777 | 0.3288 | 1,203.6593 | 0.182632 | -424.223112 | -424.214267 | -424.213323 | -424.256696 | 34.155 | CC(O)C1CC2OC2C1 | CC(O)C1CC2OC2C1 | true | CC(C)C1CC2CC2C1 | C1CC2OC2C1 | 128.171 | 33.0658 | 0.5446 | 2 | 1 |
45,778 | 2.86402 | 1.51503 | 1.0913 | 3.3885 | 81.64 | -0.2327 | 0.0101 | 0.2429 | 1,122.097 | 0.148336 | -401.950213 | -401.942297 | -401.941353 | -401.983532 | 30.632 | N=C1CC=CC2(CC2)O1 | N=C1CC=CC2(CC2)O1 | true | CC1CCCC2(CC2)C1 | N=C1CC=CC2(CC2)O1 | 123.155 | 34.5337 | 1.47277 | 2 | 1 |
112,287 | 2.87493 | 1.1934 | 0.92849 | 3.2965 | 82.55 | -0.2336 | -0.0072 | 0.2265 | 1,313.2255 | 0.183271 | -387.121044 | -387.112428 | -387.111483 | -387.154418 | 33.362 | CCC1CC(=O)C2CC12 | CCC1CC(=O)C2CC12 | true | CCC1CC(C)C2CC12 | O=C1CCC2CC12 | 124.183 | 35.002 | 1.6215 | 1 | 0 |
129,673 | 3.18061 | 1.26604 | 0.90999 | 4.8013 | 72.54 | -0.2106 | -0.0079 | 0.2027 | 1,202.937 | 0.114195 | -450.113802 | -450.105466 | -450.104522 | -450.147416 | 30.025 | NC1=C(NC=N)C=NO1 | N=CNc1cnoc1N | false | CCCC1CCCC1C | c1cnoc1 | 126.119 | 33.3218 | 0.27577 | 4 | 3 |
27,443 | 2.5785 | 1.74428 | 1.17606 | 5.8366 | 78.1 | -0.2371 | -0.0783 | 0.1587 | 1,023.4169 | 0.115209 | -413.010647 | -413.003206 | -413.002262 | -413.042419 | 28.906 | NC1=NC(=N)N=CC=C1 | N=c1ncccc(N)n1 | false | CC1CCCCC(C)C1 | N=c1nccccn1 | 122.131 | 32.2991 | -0.46173 | 4 | 2 |
392 | 6.83866 | 1.88641 | 1.61861 | 1.3482 | 60.09 | -0.2625 | 0.0783 | 0.3408 | 798.4108 | 0.164837 | -272.838189 | -272.830053 | -272.829108 | -272.870013 | 28.743 | CCC(C)CO | CCC(C)CO | true | CCC(C)CC | 88.15 | 26.5408 | 1.0248 | 1 | 1 | |
82,576 | 3.11133 | 1.36628 | 1.18836 | 1.407 | 82.16 | -0.2414 | 0.0757 | 0.3172 | 1,130.346 | 0.183204 | -387.043412 | -387.035201 | -387.034256 | -387.075936 | 32.872 | OC1C2CC3(CCC3)C12 | OC1C2CC3(CCC3)C12 | true | CC1C2CC3(CCC3)C12 | C1CC2(C1)CC1CC12 | 124.183 | 33.8878 | 1.1673 | 1 | 1 |
38,399 | 4.0659 | 1.31056 | 1.28949 | 1.4038 | 78.74 | -0.2308 | 0.0794 | 0.3103 | 1,058.4216 | 0.159786 | -385.815015 | -385.807832 | -385.806888 | -385.846441 | 29.592 | C1C2CC3(OC4CC34)C12 | C1C2CC3(OC4CC43)C12 | false | C1C2CC3(CC4CC43)C12 | C1C2CC3(OC4CC43)C12 | 122.167 | 31.925 | 1.1837 | 1 | 0 |
29,111 | 3.13732 | 1.44178 | 0.98782 | 5.859 | 69.8 | -0.1886 | -0.028 | 0.1605 | 1,096.4273 | 0.1026 | -470.055497 | -470.04757 | -470.046626 | -470.087892 | 29.984 | OC1=CNC(=N)C(=O)N1 | N=c1[nH]cc(O)[nH]c1=O | false | CC1CCC(C)C(C)C1 | N=c1[nH]cc[nH]c1=O | 127.103 | 28.9329 | -1.11193 | 3 | 4 |
49,502 | 2.34837 | 1.64408 | 1.14363 | 4.8803 | 71.76 | -0.242 | -0.053 | 0.189 | 1,061.9782 | 0.123284 | -437.837022 | -437.829129 | -437.828185 | -437.869872 | 28.969 | O=CN1C2CC1(C2)C=O | O=CN1C2CC1(C=O)C2 | false | CCC1C2CC1(CC)C2 | C1C2CC1N2 | 125.127 | 29.72 | -0.4415 | 2 | 0 |
83,757 | 2.3117 | 1.78069 | 1.39317 | 0.1721 | 88.4 | -0.2415 | 0.0856 | 0.3271 | 1,081.8449 | 0.207487 | -351.151032 | -351.142643 | -351.141699 | -351.183244 | 34.09 | CC1C2CCC3C2C13C | CC1C2CCC3C2C13C | true | CC1C2CCC3C2C13C | C1CC2C3CC1C23 | 122.211 | 36.975 | 2.2984 | 0 | 0 |
30,400 | 3.96241 | 1.18183 | 0.92066 | 3.7154 | 79.17 | -0.2414 | -0.0353 | 0.2061 | 1,249.2987 | 0.123897 | -434.100983 | -434.092463 | -434.091519 | -434.134726 | 30.239 | CN=C1N=COC(C)=N1 | CN=c1ncoc(C)n1 | false | CCC1CCCC(C)C1 | N=c1ncocn1 | 125.131 | 30.522 | -0.09148 | 4 | 0 |
105,058 | 2.66596 | 1.26966 | 1.10515 | 1.5318 | 77.76 | -0.2539 | 0.0707 | 0.3245 | 1,222.6237 | 0.180134 | -424.191818 | -424.182112 | -424.181168 | -424.226275 | 36.812 | CCC1(CO1)C1(O)CC1 | CCC1(C2(O)CC2)CO1 | false | CCC1(C2(C)CC2)CC1 | C1CC1C1CO1 | 128.171 | 33.1578 | 0.6903 | 2 | 1 |
40,097 | 3.70508 | 1.32821 | 1.14733 | 1.4804 | 74.69 | -0.2351 | 0.0711 | 0.3062 | 1,104.5113 | 0.160498 | -422.990449 | -422.982915 | -422.981971 | -423.022741 | 29.562 | C1CC11OC2COCC12 | C1OCC2C1OC21CC1 | false | C1CC2CC3(CC3)C2C1 | C1OCC2C1OC21CC1 | 126.155 | 31.147 | 0.5642 | 2 | 0 |
21,897 | 3.61271 | 1.8737 | 1.2338 | 3.7757 | 59.05 | -0.2447 | -0.0402 | 0.2045 | 879.4657 | 0.085509 | -414.69377 | -414.687102 | -414.686157 | -414.72473 | 24.343 | OC1=NNC=C1C=O | O=Cc1c[nH]nc1O | false | CCC1CCCC1C | c1cn[nH]c1 | 112.088 | 25.64 | -0.0722 | 3 | 2 |
73,806 | 2.39869 | 1.37744 | 1.05795 | 3.6658 | 79.85 | -0.2235 | -0.0244 | 0.1991 | 1,209.8314 | 0.156644 | -423.046923 | -423.037325 | -423.036381 | -423.081797 | 33.938 | CC1=C(C)C(OC1)C=O | CC1=C(C)C(C=O)OC1 | false | CCC1CCC(C)C1C | C1=CCOC1 | 126.155 | 34.178 | 0.9205 | 2 | 0 |
84,264 | 3.25859 | 1.4595 | 1.08141 | 3.0367 | 81.2 | -0.2011 | -0.004 | 0.1972 | 1,121.6855 | 0.148944 | -401.961143 | -401.953167 | -401.952223 | -401.993666 | 30.197 | CN1C=C2CCC2C1=O | CN1C=C2CCC2C1=O | true | CC1CC2CCC2C1C | O=C1NC=C2CCC12 | 123.155 | 33.577 | 0.7523 | 1 | 0 |
74,135 | 1.92997 | 1.75009 | 0.96509 | 5.7584 | 76.64 | -0.231 | -0.0328 | 0.1981 | 1,165.4259 | 0.124565 | -437.950857 | -437.942663 | -437.941719 | -437.983815 | 31.092 | NC1=CC(=O)CC(=O)C1 | NC1=CC(=O)CC(=O)C1 | true | CC1CC(C)CC(C)C1 | O=C1C=CCC(=O)C1 | 125.127 | 31.5184 | -0.239 | 3 | 1 |
23,731 | 5.78569 | 1.59929 | 1.25295 | 2.9085 | 57.73 | -0.2368 | -0.082 | 0.1548 | 847.2356 | 0.07244 | -438.692145 | -438.686006 | -438.685062 | -438.722977 | 22.584 | FC1=COC(=N)N=C1 | N=c1ncc(F)co1 | false | CC1CCC(C)CC1 | N=c1nccco1 | 114.079 | 22.3157 | 0.29317 | 3 | 1 |
95,723 | 2.71697 | 1.32553 | 1.02341 | 2.9174 | 75.65 | -0.2589 | 0.0101 | 0.269 | 1,196.8755 | 0.172218 | -440.293757 | -440.284992 | -440.284048 | -440.3273 | 33.278 | OC1CCOC(=N)CC1 | N=C1CCC(O)CCO1 | false | CC1CCCC(C)CC1 | N=C1CCCCCO1 | 129.159 | 33.5365 | 0.52507 | 3 | 2 |
8,877 | 4.24548 | 1.02652 | 0.95033 | 1.2831 | 71.54 | -0.2396 | -0.009 | 0.2306 | 1,306.9398 | 0.173894 | -386.163575 | -386.153239 | -386.152295 | -386.199639 | 35.594 | CCC(=O)C(C)CO | CCC(=O)C(C)CO | true | CCC(C)C(C)CC | 116.16 | 31.5478 | 0.5939 | 2 | 1 | |
64,116 | 3.49365 | 1.00503 | 0.937 | 4.3431 | 81.33 | -0.2654 | -0.0439 | 0.2215 | 1,297.5551 | 0.147224 | -401.984879 | -401.975971 | -401.975027 | -402.018414 | 33.486 | CC1(O)CCC(=C1)C#N | CC1(O)C=C(C#N)CC1 | false | CCC1CCC(C)(C)C1 | C1=CCCC1 | 123.155 | 33.5538 | 0.98118 | 2 | 1 |
21,794 | 6.12344 | 1.17123 | 1.05928 | 1.7358 | 64.11 | -0.2403 | -0.0222 | 0.2181 | 1,056.0737 | 0.10843 | -378.748885 | -378.741668 | -378.740724 | -378.782135 | 25.131 | O=CCC1=CNN=C1 | O=CCc1cn[nH]c1 | false | CCCC1CCCC1 | c1cn[nH]c1 | 110.116 | 28.3557 | 0.1511 | 2 | 1 |
125,276 | 3.23858 | 1.26221 | 0.9134 | 4.5612 | 80.87 | -0.1954 | -0.0634 | 0.132 | 1,195.2999 | 0.10071 | -432.900103 | -432.891911 | -432.890966 | -432.932978 | 29.707 | CC1=CC2=C(N1)ON=N2 | Cc1cc2nnoc2[nH]1 | false | CC1CC2CCCC2C1 | c1cc2nnoc2[nH]1 | 123.115 | 30.8917 | 0.85932 | 3 | 1 |
14,028 | 3.37393 | 1.57683 | 1.29677 | 0.4763 | 68.12 | -0.2233 | 0.0665 | 0.2898 | 993.4651 | 0.153143 | -384.895847 | -384.887648 | -384.886704 | -384.928834 | 30.009 | OCC1CC11CCO1 | OCC1CC12CCO2 | false | CCC1CC12CCC2 | C1CC2(CC2)O1 | 114.144 | 28.4928 | 0.1577 | 2 | 1 |
22,080 | 3.13151 | 0.93033 | 0.87099 | 1.3437 | 84.4 | -0.2276 | 0.0097 | 0.2372 | 1,449.2109 | 0.179752 | -420.354736 | -420.344332 | -420.343388 | -420.389887 | 38.618 | CC(=NO)C1NC1(C)C | CC(=NO)C1NC1(C)C | true | CCC(C)C1CC1(C)C | C1CN1 | 128.175 | 35.8982 | 0.5869 | 3 | 2 |
4,317 | 4.17832 | 2.04972 | 1.37513 | 4.0153 | 61.44 | -0.2344 | -0.0466 | 0.1878 | 815.3772 | 0.085843 | -410.888423 | -410.881663 | -410.880719 | -410.919513 | 24.661 | NC1=NC(=N)OC=N1 | N=c1nc(N)nco1 | false | CC1CCCC(C)C1 | N=c1ncnco1 | 112.092 | 24.5651 | -0.86873 | 5 | 2 |
37,161 | 4.07694 | 1.85309 | 1.62642 | 2.9431 | 74.69 | -0.2207 | 0.0735 | 0.2942 | 844.0742 | 0.139159 | -380.711512 | -380.705875 | -380.704931 | -380.741085 | 25.041 | C1N2C3C4C5NC5C13C24 | C1N2C3C4C5NC5C13C42 | false | C1C2C3C4C5CC4(C12)C53 | C1N2C3C4C5NC5C13C42 | 120.155 | 30.9167 | -0.977 | 2 | 1 |
99,143 | 3.2666 | 0.89564 | 0.78469 | 3.3982 | 77.42 | -0.2389 | 0.0347 | 0.2736 | 1,522.9723 | 0.16933 | -440.304955 | -440.294693 | -440.293749 | -440.341432 | 35.834 | CNC(=O)CC1OC1C | CNC(=O)CC1OC1C | true | CCC(C)CC1CC1C | C1CO1 | 129.159 | 33.0187 | -0.0902 | 2 | 1 |
23,740 | 3.27315 | 2.28017 | 1.35517 | 1.3737 | 66.83 | -0.2485 | -0.0253 | 0.2232 | 848.7611 | 0.107901 | -386.754771 | -386.748023 | -386.747079 | -386.785906 | 25.098 | CC1=NC=CC=C1F | Cc1ncccc1F | false | CC1CCCCC1C | c1ccncc1 | 111.119 | 28.932 | 1.52912 | 1 | 0 |
11,303 | 3.39487 | 1.64295 | 1.30792 | 3.0627 | 68.37 | -0.2388 | -0.0201 | 0.2187 | 986.6481 | 0.153253 | -384.961313 | -384.953182 | -384.952238 | -384.994446 | 29.305 | CC1CCC(O1)C=O | CC1CCC(C=O)O1 | false | CCC1CCC(C)C1 | C1CCOC1 | 114.144 | 29.633 | 0.7528 | 2 | 0 |
73,082 | 2.50643 | 1.93103 | 1.36912 | 1.7689 | 66.79 | -0.2591 | -0.0691 | 0.19 | 927.1672 | 0.112924 | -457.766362 | -457.759102 | -457.758158 | -457.798021 | 27.953 | OC12COC1C=CC2=O | O=C1C=CC2OCC12O | false | CC1CCC2CCC12C | O=C1C=CC2OCC12 | 126.111 | 28.8368 | -0.7448 | 3 | 1 |
19,477 | 4.32417 | 1.44438 | 1.39039 | 1.7326 | 74.21 | -0.232 | 0.089 | 0.321 | 1,003.7346 | 0.178861 | -348.983137 | -348.975803 | -348.974859 | -349.014715 | 28.943 | CCC1C2CC1OC2 | CCC1C2COC1C2 | false | CCC1C2CCC1C2 | C1OC2CC1C2 | 112.172 | 31.628 | 1.4313 | 1 | 0 |
63,171 | 2.20997 | 1.58804 | 1.27248 | 1.3509 | 85.28 | -0.2378 | 0.0717 | 0.3094 | 1,147.6345 | 0.205435 | -388.297924 | -388.288331 | -388.287387 | -388.331381 | 37.445 | CC1(O)C2CCCC12C | CC1(O)C2CCCC21C | false | CC1(C)C2CCCC21C | C1CC2CC2C1 | 126.199 | 36.0718 | 1.5574 | 1 | 1 |
2,572 | 4.04354 | 2.49615 | 1.72216 | 2.4006 | 48.5 | -0.2613 | -0.0659 | 0.1954 | 682.2051 | 0.075381 | -380.373644 | -380.366854 | -380.36591 | -380.404757 | 22.782 | O=CC1(CO1)C=O | O=CC1(C=O)CO1 | false | CCC1(CC)CC1 | C1CO1 | 100.073 | 20.811 | -0.8468 | 3 | 0 |
125,594 | 3.2236 | 1.45097 | 1.00682 | 1.6173 | 73.25 | -0.2232 | -0.0418 | 0.1813 | 1,117.8986 | 0.114444 | -450.188098 | -450.179994 | -450.17905 | -450.220584 | 30.309 | CC1=NNC(=O)C(N)=N1 | Cc1n[nH]c(=O)c(N)n1 | false | CC1CCC(C)C(C)C1 | O=c1cncn[nH]1 | 126.119 | 31.8021 | -0.94448 | 4 | 2 |
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