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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
49,389 | 2.69716 | 1.9452 | 1.53425 | 2.8027 | 67.92 | -0.2408 | -0.0237 | 0.2171 | 887.1341 | 0.124243 | -437.791505 | -437.784456 | -437.783512 | -437.822966 | 27.276 | O=CC1C2C3OCC3N12 | O=CC1C2C3OCC3N12 | true | CCC1C2C3CCC3C12 | C1OC2C1N1CC21 | 125.127 | 29.007 | -0.9809 | 3 | 0 |
70,779 | 3.7832 | 1.37988 | 1.15208 | 3.6074 | 71.29 | -0.2617 | -0.0164 | 0.2454 | 1,041.371 | 0.111676 | -416.707101 | -416.699571 | -416.698627 | -416.738999 | 28.775 | CC12OC3(C#N)C1NC23 | CC12OC3(C#N)C1NC23 | true | CCC12CC3(C)C1CC32 | N1C2C3OC2C13 | 122.127 | 28.5457 | -0.60832 | 3 | 1 |
1,412 | 6.26198 | 1.36444 | 1.19241 | 2.3599 | 58.72 | -0.2714 | -0.0443 | 0.2271 | 940.0741 | 0.111437 | -324.603558 | -324.595663 | -324.594719 | -324.636362 | 26.519 | CC(CC=O)C#N | CC(C#N)CC=O | false | CCCC(C)CC | 97.117 | 25.458 | 0.73508 | 2 | 0 | |
56,171 | 3.51882 | 0.84723 | 0.79143 | 3.536 | 76.15 | -0.2415 | 0.0384 | 0.28 | 1,514.9474 | 0.168556 | -440.301337 | -440.291187 | -440.290243 | -440.337662 | 36.92 | CC1(CC1)OCC(N)=O | CC1(OCC(N)=O)CC1 | false | CC(C)CCC1(C)CC1 | C1CC1 | 129.159 | 32.7854 | 0.0408 | 2 | 1 |
95,835 | 2.8432 | 1.24371 | 0.98074 | 0.8814 | 75.1 | -0.2455 | 0.0715 | 0.317 | 1,259.5096 | 0.182557 | -461.366142 | -461.35708 | -461.356136 | -461.399533 | 34.897 | CC1OCCC(O)CO1 | CC1OCCC(O)CO1 | true | CC1CCCC(C)CC1 | C1CCOCOC1 | 132.159 | 31.9898 | 0.1302 | 3 | 1 |
126,853 | 2.10799 | 1.64265 | 0.99626 | 4.9026 | 74.81 | -0.2287 | 0.0157 | 0.2444 | 1,208.1629 | 0.14785 | -435.258557 | -435.249491 | -435.248547 | -435.293461 | 31.868 | CCN1N=NC=C1OC | CCn1nncc1OC | false | CCC1CCCC1CC | c1c[nH]nn1 | 127.147 | 32.248 | 0.3066 | 4 | 0 |
73,454 | 2.16748 | 1.93475 | 1.54776 | 1.5854 | 81.85 | -0.2182 | 0.0887 | 0.3069 | 1,013.7657 | 0.182957 | -387.075547 | -387.067267 | -387.066323 | -387.107696 | 32.968 | CC12OCC3CC1C23C | CC12OCC3CC1C32C | false | CC12CCC3CC1C32C | C1OC2C3CC1C32 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
27,758 | 2.20778 | 1.77778 | 1.00851 | 1.367 | 86.27 | -0.1643 | 0.0522 | 0.2165 | 1,188.8869 | 0.160626 | -382.07194 | -382.06301 | -382.062066 | -382.105806 | 32.871 | CC1=CC(N)=C2CCN12 | Cc1cc(N)c2n1CC2 | false | CC1CC(C)C2CCC12 | c1cc2n(c1)CC2 | 122.171 | 37.2854 | 0.93482 | 2 | 1 |
44,839 | 2.46071 | 1.86703 | 1.42229 | 5.0019 | 68.33 | -0.2465 | -0.0341 | 0.2123 | 934.9893 | 0.127013 | -437.950897 | -437.944097 | -437.943153 | -437.982095 | 27.339 | O=C1CC2CC1C(=O)N2 | O=C1CC2CC1C(=O)N2 | true | CC1CC2CC(C)C1C2 | O=C1CC2CC1C(=O)N2 | 125.127 | 29.6617 | -0.5361 | 2 | 1 |
57,171 | 3.24054 | 1.23269 | 0.89808 | 1.9197 | 65.89 | -0.2902 | -0.082 | 0.2082 | 1,186.7946 | 0.100032 | -470.076771 | -470.067584 | -470.066639 | -470.111522 | 31.724 | CN(C(N)=O)C(=O)C#N | CN(C(N)=O)C(=O)C#N | true | CCC(C)C(C)C(C)C | 127.103 | 27.9664 | -0.95292 | 3 | 1 | |
11,279 | 4.81929 | 1.30012 | 1.11803 | 1.3638 | 76.57 | -0.2373 | -0.0283 | 0.209 | 1,053.2856 | 0.130217 | -346.586368 | -346.578545 | -346.577601 | -346.618589 | 29.444 | OC1CCC(=C1)C#C | C#CC1=CC(O)CC1 | false | CCC1CCC(C)C1 | C1=CCCC1 | 108.14 | 32.1568 | 0.7007 | 1 | 1 |
54,249 | 2.46894 | 1.45756 | 1.25572 | 3.5183 | 80.38 | -0.2279 | 0.0104 | 0.2384 | 1,110.4379 | 0.171092 | -403.202879 | -403.193587 | -403.192643 | -403.237318 | 35.037 | CC1(CCC=C1)C(N)=O | CC1(C(N)=O)C=CCC1 | false | CC(C)C1(C)CCCC1 | C1=CCCC1 | 125.171 | 35.6754 | 0.828 | 1 | 1 |
76,217 | 2.49741 | 1.64177 | 1.00302 | 6.5462 | 75.02 | -0.2339 | -0.085 | 0.1489 | 1,134.9407 | 0.123361 | -437.949774 | -437.94103 | -437.940086 | -437.983206 | 31.389 | CN1C(C)=CC(=O)C1=O | CC1=CC(=O)C(=O)N1C | false | CC1CC(C)C(C)C1C | O=C1C=CNC1=O | 125.127 | 31.534 | -0.0687 | 2 | 0 |
96,817 | 3.17183 | 1.07355 | 0.91206 | 3.2248 | 79.05 | -0.2312 | 0.0198 | 0.251 | 1,307.8917 | 0.133128 | -417.949424 | -417.939493 | -417.938549 | -417.984806 | 35.035 | CN=C1NC(C#C)C1O | C#CC1NC(=NC)C1O | false | CCC1CC(CC)C1C | N=C1CCN1 | 124.143 | 35.1225 | -1.0194 | 2 | 2 |
89,729 | 2.42045 | 1.42294 | 1.21135 | 1.3824 | 78.31 | -0.2542 | 0.0664 | 0.3206 | 1,144.5598 | 0.179629 | -424.197117 | -424.187359 | -424.186415 | -424.231157 | 37.062 | CC1(C)C(O)CC11CO1 | CC1(C)C(O)CC12CO2 | false | CC1CC2(CC2)C1(C)C | C1CC2(C1)CO2 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
47,540 | 2.69727 | 1.58747 | 1.09613 | 3.7862 | 77.55 | -0.2345 | 0.0139 | 0.2484 | 1,109.2881 | 0.161801 | -419.181081 | -419.173361 | -419.172417 | -419.213352 | 30.282 | N=C1CN2CC2CCO1 | N=C1CN2CC2CCO1 | true | CC1CCCC2CC2C1 | N=C1CN2CC2CCO1 | 126.159 | 33.6567 | 0.06817 | 3 | 1 |
71,064 | 2.43715 | 1.78357 | 1.54314 | 3.4271 | 74.67 | -0.2141 | -0.0527 | 0.1614 | 953.5266 | 0.134569 | -417.862868 | -417.854838 | -417.853893 | -417.894795 | 31.344 | CC12NC3=NCC1C23O | CC12NC3=NCC1C32O | false | CC12CC3CCC1C32C | C1N=C2NC3C1C23 | 124.143 | 32.2825 | -0.8787 | 3 | 2 |
126,553 | 5.35283 | 0.78518 | 0.73149 | 2.4053 | 79.23 | -0.2729 | -0.0169 | 0.256 | 1,615.1333 | 0.159816 | -415.392856 | -415.383492 | -415.382548 | -415.428616 | 32.334 | CCCC1=NN(C)N=N1 | CCCc1nnn(C)n1 | false | CCCC1CCC(C)C1 | c1nn[nH]n1 | 126.163 | 32.793 | 0.1626 | 4 | 0 |
96,516 | 2.34546 | 1.63865 | 1.06061 | 3.6025 | 77.45 | -0.2563 | 0.0209 | 0.2772 | 1,165.3858 | 0.172098 | -440.29535 | -440.286837 | -440.285892 | -440.328383 | 32.822 | CC1OCCCOC1=N | CC1OCCCOC1=N | true | CC1CCCCCC1C | N=C1COCCCO1 | 129.159 | 33.7097 | 0.78907 | 3 | 1 |
37,291 | 3.18854 | 1.80786 | 1.69583 | 0.4298 | 74 | -0.2127 | 0.0495 | 0.2622 | 880.3262 | 0.149994 | -401.82906 | -401.822719 | -401.821775 | -401.859429 | 26.845 | C1C2C1N1C3COC3C21 | C1C2C1N1C3COC3C21 | true | C1CC2C1C1C3CC3C21 | C1C2C1N1C3COC3C21 | 123.155 | 31.05 | -0.1599 | 2 | 0 |
82,659 | 3.89241 | 1.41675 | 1.27988 | 2.5688 | 75.48 | -0.2167 | -0.0109 | 0.2058 | 1,020.4379 | 0.149285 | -401.904357 | -401.897337 | -401.896393 | -401.935525 | 28.572 | CN1C2CC3C1C2C3=O | CN1C2CC3C(=O)C2C31 | false | CC1C2CC3C(C)C2C13 | O=C1C2CC3NC2C13 | 123.155 | 31.943 | -0.1122 | 2 | 0 |
94,273 | 2.97029 | 1.51054 | 1.20295 | 1.7861 | 82.14 | -0.2401 | 0.0868 | 0.327 | 1,102.707 | 0.1832 | -387.02155 | -387.013554 | -387.01261 | -387.054119 | 31.658 | CC1OCC11C2CC1C2 | CC1OCC12C1CC2C1 | false | CC1CCC12C1CC2C1 | C1C2CC1C21COC1 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
6,058 | 5.3725 | 0.84272 | 0.79366 | 3.2733 | 67.12 | -0.2707 | -0.0691 | 0.2016 | 1,392.6312 | 0.092732 | -398.617286 | -398.608188 | -398.607244 | -398.652687 | 30 | CC(=O)C#CC(N)=O | CC(=O)C#CC(N)=O | true | CC(C)CCC(C)C | 111.1 | 27.6514 | -0.9359 | 2 | 1 | |
85,119 | 1.9346 | 1.55956 | 1.43032 | 1.6801 | 69.94 | -0.257 | -0.0527 | 0.2043 | 1,052.798 | 0.132451 | -458.978686 | -458.969432 | -458.968488 | -459.012541 | 33.665 | CC1CC(=O)C1(O)C=O | CC1CC(=O)C1(O)C=O | true | CCC1(C)C(C)CC1C | O=C1CCC1 | 128.127 | 29.8018 | -0.4747 | 3 | 1 |
11,347 | 4.79674 | 1.34692 | 1.06562 | 5.0919 | 67.53 | -0.239 | -0.0228 | 0.2162 | 1,051.2001 | 0.1192 | -399.815051 | -399.807465 | -399.806521 | -399.847308 | 27.281 | OCC1=CC(=N)OC1 | N=C1C=C(CO)CO1 | false | CCC1CCC(C)C1 | N=C1C=CCO1 | 113.116 | 28.8475 | -0.08743 | 3 | 2 |
9,837 | 3.94324 | 1.45177 | 1.17042 | 3.1869 | 62.27 | -0.2599 | -0.0278 | 0.2321 | 1,012.9176 | 0.128085 | -420.874041 | -420.865692 | -420.864748 | -420.906903 | 30.806 | OCC(=O)C1(O)CC1 | O=C(CO)C1(O)CC1 | false | CCC(C)C1(C)CC1 | C1CC1 | 116.116 | 26.2766 | -0.9273 | 3 | 2 |
10,977 | 2.78876 | 2.38821 | 1.96178 | 0.5233 | 68.03 | -0.231 | -0.0024 | 0.2286 | 787.5089 | 0.143009 | -363.81356 | -363.80661 | -363.805666 | -363.844123 | 28.204 | CC12NC(C=C1)C2O | CC12C=CC(N1)C2O | false | CC1C2CCC1(C)C2 | C1=CC2CC1N2 | 111.144 | 30.4755 | -0.3524 | 2 | 2 |
55,218 | 3.69164 | 0.96744 | 0.85881 | 4.0311 | 76.33 | -0.2397 | -0.024 | 0.2157 | 1,370.2416 | 0.157874 | -423.086987 | -423.077857 | -423.076912 | -423.122012 | 33.101 | CC(=O)C1CCC(=O)C1 | CC(=O)C1CCC(=O)C1 | true | CC1CCC(C(C)C)C1 | O=C1CCCC1 | 126.155 | 33.029 | 0.9446 | 2 | 0 |
79,516 | 3.0472 | 1.70816 | 1.31522 | 3.9663 | 68.92 | -0.2353 | -0.0385 | 0.1968 | 954.7073 | 0.125796 | -437.820868 | -437.813978 | -437.813034 | -437.852297 | 27.228 | OC1C2C3CN2C3C1=O | O=C1C(O)C2C3CN2C13 | false | CC1C(C)C2C3CC2C13 | O=C1CC2C3CN2C13 | 125.127 | 28.7858 | -1.3874 | 3 | 1 |
102,147 | 1.87235 | 1.33462 | 0.9025 | 3.5379 | 77.27 | -0.258 | 0.0076 | 0.2657 | 1,340.7118 | 0.157401 | -419.251124 | -419.240731 | -419.239787 | -419.288201 | 35.833 | CCN(CC#N)C(C)=O | CCN(CC#N)C(C)=O | true | CCCC(CC)C(C)C | 126.159 | 33.541 | 0.37838 | 2 | 0 | |
50,774 | 12.00054 | 0.40045 | 0.39246 | 2.6986 | 93.95 | -0.2641 | -0.0904 | 0.1736 | 2,534.0989 | 0.085231 | -419.388363 | -419.378672 | -419.377728 | -419.425873 | 30.909 | O=CCC#CC#CC=O | O=CC#CC#CCC=O | false | CCCCCCCCC | 120.107 | 32.297 | -0.2189 | 2 | 0 | |
18,583 | 3.67885 | 1.9586 | 1.5744 | 1.6836 | 71.83 | -0.2369 | 0.0141 | 0.251 | 856.4664 | 0.155996 | -347.804295 | -347.797504 | -347.79656 | -347.835134 | 27.358 | OC1CC2CC=CC12 | OC1CC2CC=CC12 | true | CC1CC2CCCC12 | C1=CC2CCC2C1 | 110.156 | 31.3608 | 0.9433 | 1 | 1 |
24,364 | 3.64306 | 1.59567 | 1.13766 | 1.8963 | 84.81 | -0.1706 | -0.0009 | 0.1696 | 1,035.8683 | 0.140199 | -380.909905 | -380.902914 | -380.90197 | -380.940976 | 28.574 | C1NC2=C(NC=C2)C=C1 | C1=Cc2[nH]ccc2NC1 | false | C1CCC2CCCC2C1 | C1=Cc2[nH]ccc2NC1 | 120.155 | 38.3164 | 1.4534 | 1 | 2 |
114,661 | 3.44669 | 1.08042 | 0.99476 | 1.637 | 77.4 | -0.2516 | 0.0828 | 0.3344 | 1,292.6237 | 0.183539 | -424.204999 | -424.196614 | -424.19567 | -424.23789 | 33.125 | CCC1CC2OC1C2O | CCC1CC2OC1C2O | true | CCC1CC2CC1C2C | C1CC2CC1O2 | 128.171 | 33.0658 | 0.5446 | 2 | 1 |
114,391 | 4.09451 | 0.94969 | 0.90291 | 0.4078 | 79.21 | -0.2228 | 0.0712 | 0.294 | 1,398.9864 | 0.18019 | -424.186079 | -424.176547 | -424.175603 | -424.219993 | 36.308 | CCC1OC2C1C2(C)O | CCC1OC2C1C2(C)O | true | CCC1CC2C1C2(C)C | C1OC2CC12 | 128.171 | 33.0658 | 0.5446 | 2 | 1 |
129,416 | 5.17309 | 1.02898 | 0.85959 | 0.6896 | 63.95 | -0.2415 | -0.079 | 0.1624 | 1,223.4928 | 0.089878 | -482.196008 | -482.188198 | -482.187254 | -482.229081 | 28.419 | NC(=N)NC1=NON=N1 | N=C(N)Nc1nnon1 | false | CC(C)CC1CCCC1 | c1nnon1 | 128.095 | 27.6298 | -1.23003 | 5 | 3 |
68,117 | 3.07149 | 1.2561 | 1.07493 | 3.7889 | 75.96 | -0.246 | -0.0372 | 0.2088 | 1,156.1742 | 0.134029 | -421.809385 | -421.800769 | -421.799825 | -421.842891 | 31.428 | CC12CC(C1)(C=O)C2=O | CC12CC(C=O)(C1)C2=O | false | CCC12CC(C)(C1)C2C | O=C1C2CC1C2 | 124.139 | 30.845 | 0.5545 | 2 | 0 |
48,015 | 3.86871 | 0.74502 | 0.6747 | 4.2442 | 77.04 | -0.2629 | -0.0661 | 0.1968 | 1,588.3546 | 0.099655 | -436.678138 | -436.669311 | -436.668367 | -436.713535 | 29.667 | O=CC#CC1CNC1=O | O=CC#CC1CNC1=O | true | CCCCC1CCC1C | O=C1CCN1 | 123.111 | 30.3397 | -1.0653 | 2 | 1 |
75,485 | 2.51477 | 1.47617 | 1.10681 | 1.5047 | 88.66 | -0.216 | 0.0242 | 0.2402 | 1,210.11 | 0.195287 | -367.220019 | -367.21121 | -367.210265 | -367.252788 | 34.977 | CC1=CCCC2(C)NC12 | CC1=CCCC2(C)NC12 | true | CC1CCCC2(C)CC12 | C1=CC2NC2CC1 | 123.199 | 38.3197 | 1.457 | 1 | 1 |
97,004 | 3.71143 | 1.21548 | 1.0723 | 2.4869 | 74.57 | -0.2465 | 0.0265 | 0.2731 | 1,169.1193 | 0.148143 | -439.082175 | -439.074011 | -439.073067 | -439.115841 | 29.779 | CN=C1CC2OCC2O1 | CN=C1CC2OCC2O1 | true | CCC1CC2CCC2C1 | N=C1CC2OCC2O1 | 127.143 | 32.589 | 0.2024 | 3 | 0 |
36,803 | 8.45258 | 0.50817 | 0.49682 | 3.3594 | 78.26 | -0.2555 | 0.0304 | 0.2859 | 2,135.3514 | 0.158711 | -419.180531 | -419.170791 | -419.169847 | -419.216988 | 33.423 | N#CCCOCC1CN1 | N#CCCOCC1CN1 | true | CCCCCCC1CC1 | C1CN1 | 126.159 | 32.8397 | -0.11152 | 3 | 1 |
95,476 | 2.63037 | 1.71816 | 1.2921 | 1.665 | 76.96 | -0.2395 | 0.0096 | 0.2491 | 1,026.8039 | 0.160097 | -422.997632 | -422.989747 | -422.988803 | -423.029715 | 30.728 | CC1OCC=C2COC12 | CC1OCC=C2COC21 | false | CC1CCCC2CCC12 | C1=C2COC2COC1 | 126.155 | 33.237 | 0.7303 | 2 | 0 |
42,280 | 3.32595 | 1.276 | 0.93291 | 6.0133 | 77.42 | -0.2403 | -0.0351 | 0.2052 | 1,186.0479 | 0.125649 | -396.944647 | -396.936505 | -396.935561 | -396.978053 | 29.454 | N=C(C#N)N1CC=CC1 | N#CC(=N)N1CC=CC1 | false | CCC(C)C1CCCC1 | C1=CCNC1 | 121.143 | 34.0527 | 0.35905 | 2 | 1 |
76,186 | 2.19705 | 1.42926 | 1.17184 | 2.0797 | 67.52 | -0.2462 | -0.0349 | 0.2114 | 1,115.2995 | 0.131764 | -496.086187 | -496.076537 | -496.075593 | -496.120081 | 35.826 | CC1(O)C(O)C1(O)C=O | CC1(O)C(O)C1(O)C=O | true | CCC1(C)C(C)C1(C)C | C1CC1 | 132.115 | 27.6444 | -1.9581 | 4 | 3 |
3,242 | 7.50121 | 1.51878 | 1.38594 | 2.2583 | 64.89 | -0.2374 | 0.0691 | 0.3065 | 896.8256 | 0.14929 | -305.831035 | -305.823995 | -305.823051 | -305.862478 | 25.799 | C(C1CN1)N1CC1 | C1NC1CN1CC1 | false | C1CC1CC1CC1 | C1NC1CN1CC1 | 98.149 | 28.2307 | -0.7262 | 2 | 1 |
101,249 | 2.92802 | 0.85515 | 0.79982 | 0.0532 | 96.99 | -0.2543 | 0.0817 | 0.3361 | 1,668.1823 | 0.24972 | -353.564024 | -353.552526 | -353.551582 | -353.600358 | 43.167 | CCC(C)C1CC1(C)C | CCC(C)C1CC1(C)C | true | CCC(C)C1CC1(C)C | C1CC1 | 126.243 | 41.343 | 3.0786 | 0 | 0 |
107,015 | 2.91103 | 1.24305 | 1.04166 | 1.8474 | 82.25 | -0.2254 | 0.0625 | 0.2879 | 1,267.4122 | 0.192817 | -404.31105 | -404.301124 | -404.30018 | -404.345696 | 37.065 | CCC12CN1C(C)C2O | CCC12CN1C(C)C2O | true | CCC12CC1C(C)C2C | C1CN2CC12 | 127.187 | 35.1968 | 0.2138 | 2 | 1 |
118,038 | 3.30255 | 0.73899 | 0.64157 | 3.038 | 83.4 | -0.2441 | -0.015 | 0.229 | 1,807.2975 | 0.202042 | -425.444348 | -425.432872 | -425.431928 | -425.481898 | 40.392 | CCCC(O)C(C)C=O | CCCC(O)C(C)C=O | true | CCCC(C)C(C)CC | 130.187 | 36.1428 | 0.9824 | 2 | 1 | |
37,154 | 4.03918 | 1.88722 | 1.65312 | 1.0516 | 74.93 | -0.2244 | 0.0709 | 0.2953 | 838.8028 | 0.139215 | -380.723741 | -380.718103 | -380.717159 | -380.753298 | 25.056 | C1C2C3C4C5NC5C13N24 | C1C2C3C4C5NC5C13N24 | true | C1C2C3C4C5CC4(C12)C53 | C1C2C3C4C5NC5C13N24 | 120.155 | 30.9647 | -0.8345 | 2 | 1 |
106,525 | 3.02992 | 1.35889 | 1.17191 | 2.5127 | 78.09 | -0.2428 | 0.0697 | 0.3125 | 1,129.6983 | 0.184229 | -424.208642 | -424.200394 | -424.19945 | -424.241239 | 32.492 | OCC12CC(C1)COC2 | OCC12COCC(C1)C2 | false | CCC12CCCC(C1)C2 | C1OCC2CC1C2 | 128.171 | 33.0618 | 0.4053 | 2 | 1 |
52,432 | 9.14803 | 0.41614 | 0.40627 | 2.9056 | 79.16 | -0.2565 | -0.0295 | 0.227 | 2,503.9823 | 0.157403 | -419.214691 | -419.204231 | -419.203286 | -419.252383 | 34.804 | O=CCCCNCC#N | N#CCNCCCC=O | false | CCCCCCCCC | 126.159 | 33.7807 | 0.07868 | 3 | 1 | |
20,237 | 4.22844 | 2.65626 | 2.30242 | 1.6274 | 65.54 | -0.2349 | 0.0979 | 0.3327 | 660.0824 | 0.133889 | -346.553667 | -346.548484 | -346.54754 | -346.582609 | 22.271 | C1OC2C3C4C3C2C14 | C1OC2C3C1C1C2C31 | false | C1CC2C3C1C1C2C31 | C1OC2C3C1C1C2C31 | 108.14 | 27.19 | 0.507 | 1 | 0 |
108,148 | 3.5548 | 1.24921 | 1.17084 | 1.1105 | 74.16 | -0.2408 | 0.0617 | 0.3024 | 1,111.424 | 0.160701 | -422.989833 | -422.982081 | -422.981137 | -423.022247 | 30.33 | OCC12CC3OCC1C23 | OCC12CC3OCC1C32 | false | CCC12CC3CCC1C32 | C1OC2CC3C1C23 | 126.155 | 30.8558 | 0.0136 | 2 | 1 |
62,511 | 1.84844 | 1.29709 | 1.12147 | 3.549 | 88.63 | -0.2374 | -0.0145 | 0.2229 | 1,305.9949 | 0.202244 | -388.302849 | -388.292009 | -388.291065 | -388.337906 | 40.381 | CC1(C)C(C=O)C1(C)C | CC1(C)C(C=O)C1(C)C | true | CCC1C(C)(C)C1(C)C | C1CC1 | 126.199 | 37.116 | 1.8675 | 1 | 0 |
48,285 | 3.21168 | 0.95342 | 0.80948 | 6.1217 | 71.59 | -0.2564 | -0.0416 | 0.2149 | 1,399.3272 | 0.134868 | -455.144183 | -455.135042 | -455.134098 | -455.179623 | 31.553 | O=CN(CC1CN1)C=O | O=CN(C=O)CC1CN1 | false | CCC(CC)CC1CC1 | C1CN1 | 128.131 | 30.6247 | -1.427 | 3 | 1 |
70,292 | 3.31126 | 1.2541 | 1.142 | 0.187 | 89.25 | -0.2509 | 0.0932 | 0.3441 | 1,210.1133 | 0.207103 | -351.153747 | -351.145343 | -351.144398 | -351.186091 | 34.575 | CC12CC1CC1(CC1)C2 | CC12CC1CC1(CC1)C2 | true | CC12CC1CC1(CC1)C2 | C1C2CC3(CC3)CC12 | 122.211 | 37.115 | 2.5866 | 0 | 0 |
110,673 | 3.11942 | 1.50958 | 1.34432 | 2.4699 | 74.33 | -0.2226 | 0.0806 | 0.3032 | 1,029.6514 | 0.160371 | -422.980953 | -422.97335 | -422.972406 | -423.013188 | 29.52 | COC1C2C3OCC1C23 | COC1C2COC3C2C13 | false | CCC1C2CCC3C1C23 | C1OC2C3CC1C32 | 126.155 | 31.007 | 0.276 | 2 | 0 |
54,869 | 3.31551 | 1.35656 | 1.20014 | 4.1866 | 73.39 | -0.2321 | -0.0002 | 0.2319 | 1,056.1532 | 0.13847 | -418.022167 | -418.014611 | -418.013667 | -418.054538 | 29.695 | NC(=O)C1C=CC2NC12 | NC(=O)C1C=CC2NC21 | false | CC(C)C1CCC2CC21 | C1=CC2NC2C1 | 124.143 | 32.5361 | -1.0019 | 2 | 2 |
29,040 | 2.63178 | 1.7019 | 1.15821 | 1.598 | 83.64 | -0.2413 | -0.0687 | 0.1726 | 1,051.1038 | 0.12555 | -396.946871 | -396.939017 | -396.938073 | -396.979327 | 29.362 | CC1=NC=NC=CC1=N | Cc1ncnccc1=N | false | CC1CCCCCC1C | N=c1ccncnc1 | 121.143 | 32.6237 | 0.26449 | 3 | 1 |
41,752 | 3.75129 | 1.60881 | 1.4861 | 1.8426 | 66.11 | -0.2291 | 0.0825 | 0.3116 | 909.6061 | 0.139198 | -458.923285 | -458.917085 | -458.916141 | -458.953577 | 25.779 | C1OC2C3OCOC2C13 | C1OC2C3COC2C3O1 | false | C1CC2C3CCC2C3C1 | C1OC2C3COC2C3O1 | 128.127 | 27.843 | -0.2435 | 3 | 0 |
59,852 | 3.14732 | 0.88179 | 0.8106 | 0.4289 | 74.75 | -0.2382 | -0.0271 | 0.2111 | 1,505.4384 | 0.158303 | -456.428565 | -456.418291 | -456.417346 | -456.465065 | 36.741 | CC(C)NC(=O)C(N)=O | CC(C)NC(=O)C(N)=O | true | CC(C)CC(C)C(C)C | 130.147 | 32.4731 | -1.0037 | 2 | 2 | |
65,370 | 3.35725 | 0.95109 | 0.92737 | 2.2268 | 75.1 | -0.2492 | 0.0091 | 0.2584 | 1,318.2213 | 0.135505 | -417.966766 | -417.957986 | -417.957042 | -418.000671 | 32.407 | OC1(CC1C1CN1)C#N | N#CC1(O)CC1C1CN1 | false | CCC1(C)CC1C1CC1 | C1CC1C1CN1 | 124.143 | 30.4605 | -0.76722 | 3 | 2 |
105,329 | 2.53904 | 1.53748 | 1.18219 | 3.4776 | 72.56 | -0.2567 | 0.007 | 0.2637 | 1,077.6008 | 0.135254 | -417.952632 | -417.944178 | -417.943234 | -417.985714 | 31.181 | COC1(CN2CC12)C#N | COC1(C#N)CN2CC21 | false | CCC1(CC)CC2CC21 | C1CN2CC12 | 124.143 | 30.714 | -0.40702 | 3 | 0 |
85,201 | 2.57037 | 1.22057 | 0.86729 | 2.7559 | 74.31 | -0.2465 | -0.0434 | 0.2031 | 1,284.1253 | 0.134322 | -418.011932 | -418.002876 | -418.001932 | -418.046469 | 32.107 | CN1CC(=O)C1CC#N | CN1CC(=O)C1CC#N | true | CCCC1C(C)CC1C | O=C1CNC1 | 124.143 | 31.655 | -0.21682 | 3 | 0 |
63,370 | 2.27517 | 1.32317 | 1.29536 | 2.2731 | 82.8 | -0.2339 | -0.0185 | 0.2154 | 1,197.7369 | 0.190734 | -404.36502 | -404.354367 | -404.353422 | -404.399878 | 39.479 | CC1(C)NC(C)(C)C1=O | CC1(C)NC(C)(C)C1=O | true | CC1C(C)(C)CC1(C)C | O=C1CNC1 | 127.187 | 36.3007 | 0.7159 | 2 | 1 |
113,314 | 2.56481 | 1.06703 | 0.87223 | 0.8792 | 87.05 | -0.2384 | 0.0396 | 0.278 | 1,440.5212 | 0.179024 | -387.035657 | -387.02517 | -387.024226 | -387.071143 | 38.339 | CCC1CC1(OC)C#C | C#CC1(OC)CC1CC | false | CCC1CC1(CC)CC | C1CC1 | 124.183 | 36.971 | 1.4347 | 1 | 0 |
42,247 | 2.15848 | 1.60098 | 1.13481 | 6.5369 | 70.09 | -0.2924 | -0.0703 | 0.2221 | 1,057.8975 | 0.089015 | -411.768405 | -411.760195 | -411.759251 | -411.801973 | 28.698 | N=C(C#N)N1CC1C#N | N#CC(=N)N1CC1C#N | false | CCC(C)C1CC1CC | C1CN1 | 120.115 | 29.4467 | -0.30497 | 3 | 1 |
25,447 | 6.6415 | 0.89756 | 0.7907 | 2.7132 | 76.24 | -0.2583 | -0.0693 | 0.189 | 1,310.689 | 0.090836 | -415.680565 | -415.673226 | -415.672281 | -415.712747 | 26.659 | O=CN1C=CC(=C1)C#N | N#Cc1ccn(C=O)c1 | false | CCC1CCC(CC)C1 | c1cc[nH]c1 | 120.111 | 31.2955 | 0.39808 | 3 | 0 |
52,111 | 4.87787 | 0.72926 | 0.68934 | 2.3867 | 80.51 | -0.2377 | -0.0233 | 0.2144 | 1,638.286 | 0.170043 | -403.11301 | -403.103975 | -403.103031 | -403.148173 | 32.784 | O=CCCC12CN1CC2 | O=CCCC12CCN1C2 | false | CCCCC12CCC1C2 | C1CN2CC12 | 125.171 | 34.219 | 0.4236 | 2 | 0 |
106,325 | 2.86403 | 1.19738 | 1.0366 | 2.6551 | 76.14 | -0.2022 | 0.0595 | 0.2617 | 1,236.3677 | 0.169748 | -440.219334 | -440.209883 | -440.208938 | -440.253381 | 35.322 | CN1CC2(CO)C(O)C12 | CN1CC2(CO)C(O)C12 | true | CCC12CC(C)C1C2C | C1NC2CC12 | 129.159 | 31.9436 | -1.3464 | 3 | 2 |
63,968 | 3.04272 | 1.38129 | 1.37295 | 0.9701 | 77.44 | -0.2466 | 0.0818 | 0.3285 | 1,079.1083 | 0.182477 | -424.226037 | -424.217628 | -424.216684 | -424.258509 | 33.358 | CC1(C)CC2OCC2O1 | CC1(C)CC2OCC2O1 | true | CC1(C)CC2CCC2C1 | C1CC2OCC2O1 | 128.171 | 33.309 | 0.9527 | 2 | 0 |
29,995 | 3.22476 | 1.62863 | 1.14777 | 3.8226 | 80.33 | -0.1919 | 0.0007 | 0.1926 | 1,047.6617 | 0.139242 | -380.91275 | -380.905548 | -380.904604 | -380.944238 | 28.525 | CC1C=CC2=C1NC=N2 | CC1C=Cc2nc[nH]c21 | false | CC1CCC2CCCC12 | C1=Cc2nc[nH]c2C1 | 120.155 | 36.0367 | 1.54 | 1 | 1 |
87,910 | 3.48794 | 1.11936 | 0.97371 | 2.0726 | 76.24 | -0.2417 | -0.0239 | 0.2179 | 1,257.7309 | 0.157862 | -423.037533 | -423.028908 | -423.027964 | -423.071005 | 32.685 | CC1CC11CC(=O)CO1 | CC1CC12CC(=O)CO2 | false | CC1CCC2(C1)CC2C | O=C1COC2(CC2)C1 | 126.155 | 32.088 | 0.7544 | 2 | 0 |
14,334 | 4.77041 | 1.82346 | 1.54107 | 4.8979 | 60.43 | -0.2575 | 0.0574 | 0.3149 | 819.2982 | 0.121332 | -399.842686 | -399.836254 | -399.83531 | -399.873541 | 24.534 | O=C1NC2CCC2O1 | O=C1NC2CCC2O1 | true | CC1CC2CCC2C1 | O=C1NC2CCC2O1 | 113.116 | 26.4267 | 0.2572 | 2 | 1 |
56,498 | 2.17828 | 1.42116 | 0.89315 | 4.8298 | 68.9 | -0.3026 | -0.0206 | 0.282 | 1,198.7441 | 0.086473 | -415.574551 | -415.565237 | -415.564293 | -415.609168 | 32.274 | OC(C#N)C(C#C)C#N | C#CC(C#N)C(O)C#N | false | CCC(C)C(CC)CC | 120.111 | 29.5558 | -0.35614 | 3 | 1 | |
77,484 | 1.97517 | 1.83353 | 1.18907 | 2.7683 | 76.38 | -0.2295 | 0.0004 | 0.23 | 1,110.3683 | 0.156645 | -423.002089 | -422.992533 | -422.991589 | -423.035908 | 35.345 | CC12CC(C)(C1O)C2=O | CC12CC(C)(C1=O)C2O | false | CC1C2(C)CC1(C)C2C | O=C1C2CC1C2 | 126.155 | 31.8448 | 0.3463 | 2 | 1 |
123,134 | 5.4655 | 0.46651 | 0.44402 | 2.1675 | 87.63 | -0.25 | 0.078 | 0.3281 | 2,527.5694 | 0.225796 | -426.622359 | -426.610319 | -426.609375 | -426.661145 | 41.73 | CC(C)COCCCO | CC(C)COCCCO | true | CCCCCCC(C)C | 132.203 | 37.3598 | 1.0414 | 2 | 1 | |
56,909 | 2.52789 | 1.17276 | 0.94593 | 2.5705 | 83.3 | -0.2653 | 0.0251 | 0.2904 | 1,331.5285 | 0.181614 | -383.270876 | -383.260656 | -383.259712 | -383.305926 | 37.853 | CC1(C)CC1C(N)C#N | CC1(C)CC1C(N)C#N | true | CCC(C)C1CC1(C)C | C1CC1 | 124.187 | 35.4764 | 0.88338 | 2 | 1 |
4,518 | 3.64979 | 1.89612 | 1.25433 | 2.2763 | 52.86 | -0.187 | 0.0363 | 0.2233 | 874.5187 | 0.084126 | -451.817343 | -451.810032 | -451.809088 | -451.848531 | 27.043 | NC1=C(O)OC(O)=N1 | Nc1nc(O)oc1O | false | CC1CC(C)C(C)C1 | c1cocn1 | 116.076 | 24.245 | -0.332 | 5 | 3 |
117,238 | 4.02828 | 0.80156 | 0.7686 | 2.945 | 74.39 | -0.269 | -0.0041 | 0.2649 | 1,582.5418 | 0.156552 | -460.181936 | -460.17202 | -460.171075 | -460.2179 | 34.667 | CCOC(=O)C1OC1C | CCOC(=O)C1OC1C | true | CCCC(C)C1CC1C | C1CO1 | 130.143 | 30.968 | 0.3368 | 3 | 0 |
86,853 | 2.90508 | 1.26314 | 1.0417 | 3.8053 | 65.19 | -0.262 | -0.0137 | 0.2482 | 1,133.9008 | 0.113759 | -453.988525 | -453.980324 | -453.979379 | -454.021838 | 29.6 | NC1CC(OC1=O)C#N | N#CC1CC(N)C(=O)O1 | false | CCC1CC(C)C(C)C1 | O=C1CCCO1 | 126.115 | 28.0854 | -0.84722 | 4 | 1 |
57,054 | 2.32844 | 1.35659 | 0.94725 | 3.0101 | 78.9 | -0.2623 | 0.0298 | 0.2922 | 1,271.9952 | 0.170204 | -403.152858 | -403.143201 | -403.142256 | -403.188178 | 34.685 | CC(C#N)C1OCC1C | CC(C#N)C1OCC1C | true | CCC(C)C1CCC1C | C1COC1 | 125.171 | 33.681 | 1.18098 | 2 | 0 |
33,460 | 2.75496 | 1.39298 | 1.04707 | 3.154 | 74.1 | -0.2511 | 0.0206 | 0.2718 | 1,146.9909 | 0.133985 | -421.741344 | -421.732741 | -421.731797 | -421.7752 | 31.566 | C#CC1(CO1)C1CCO1 | C#CC1(C2CCO2)CO1 | false | CCC1(C2CCC2)CC1 | C1CC(C2CO2)O1 | 124.139 | 31.873 | 0.1775 | 2 | 0 |
99,334 | 6.55364 | 0.57756 | 0.53831 | 3.5801 | 79.88 | -0.2474 | -0.0124 | 0.235 | 2,029.2849 | 0.154065 | -422.992245 | -422.981334 | -422.98039 | -423.030447 | 36.864 | CCC(=O)COCC#C | C#CCOCC(=O)CC | false | CCCCCC(C)CC | 126.155 | 34.95 | 0.6153 | 2 | 0 | |
33,166 | 3.29927 | 1.05385 | 0.85532 | 2.6216 | 77.29 | -0.1994 | 0.051 | 0.2504 | 1,381.5427 | 0.160398 | -419.2558 | -419.246756 | -419.245812 | -419.290565 | 33.056 | CCCN1C=CN=C1O | CCCn1ccnc1O | false | CCCC1CCCC1C | c1c[nH]cn1 | 126.159 | 34.1828 | 0.9987 | 3 | 1 |
1,923 | 4.4049 | 2.67365 | 2.32017 | 0.0761 | 70.65 | -0.2863 | 0.0864 | 0.3726 | 690.2392 | 0.174209 | -273.786179 | -273.779919 | -273.778975 | -273.815657 | 25.87 | CC12CC(C1)CC2 | CC12CCC(C1)C2 | false | CC12CCC(C1)C2 | C1CC2CC1C2 | 96.173 | 30.065 | 2.1965 | 0 | 0 |
93,125 | 2.15996 | 1.77469 | 1.29795 | 4.0094 | 65.2 | -0.2668 | -0.004 | 0.2627 | 992.6737 | 0.113393 | -453.953533 | -453.945457 | -453.944513 | -453.98635 | 29.302 | OC1CN=COC1C#N | N#CC1OC=NCC1O | false | CCC1CCCCC1C | C1=NCCCO1 | 126.115 | 29.8518 | -0.70202 | 4 | 1 |
112,704 | 3.01577 | 0.99587 | 0.8786 | 2.0987 | 81.38 | -0.2551 | 0.055 | 0.3102 | 1,425.5092 | 0.205491 | -425.437249 | -425.427126 | -425.426182 | -425.472493 | 37.894 | CC1CC(CO)CC1O | CC1CC(CO)CC1O | true | CCC1CC(C)C(C)C1 | C1CCCC1 | 130.187 | 34.9806 | 0.3857 | 2 | 2 |
55,680 | 2.83065 | 1.02584 | 0.98082 | 2.4154 | 85.71 | -0.2397 | -0.0104 | 0.2294 | 1,389.6201 | 0.203287 | -388.310812 | -388.300528 | -388.299584 | -388.346587 | 37.996 | CC(=O)CC1(C)CCC1 | CC(=O)CC1(C)CCC1 | true | CC(C)CC1(C)CCC1 | C1CCC1 | 126.199 | 37.256 | 2.1557 | 1 | 0 |
32,475 | 4.67892 | 0.96573 | 0.82323 | 4.0674 | 75.18 | -0.1917 | 0.0417 | 0.2334 | 1,401.3449 | 0.134994 | -455.145365 | -455.136015 | -455.13507 | -455.180689 | 32.48 | CNC1=COC(O1)=NC | CN=c1occ(NC)o1 | false | CCC1CCC(CC)C1 | N=c1occo1 | 128.131 | 32.0077 | 0.4448 | 4 | 1 |
89,283 | 2.12381 | 1.71831 | 1.13775 | 2.9259 | 82.65 | -0.2343 | -0.0189 | 0.2154 | 1,158.0872 | 0.181043 | -387.09624 | -387.087203 | -387.086259 | -387.129943 | 34.816 | CC1CC2(C)CC(=O)C12 | CC1CC2(C)CC(=O)C12 | true | CC1CC2(C)CC(C)C12 | O=C1CC2CCC12 | 124.183 | 35.002 | 1.6215 | 1 | 0 |
27,449 | 2.48496 | 1.76799 | 1.12826 | 5.425 | 74.74 | -0.2352 | -0.0725 | 0.1627 | 1,025.1105 | 0.102611 | -432.906652 | -432.899133 | -432.898189 | -432.938623 | 28.415 | NC1=NC(=O)C=NC=C1 | Nc1ccncc(=O)n1 | false | CC1CCCCC(C)C1 | O=c1cncccn1 | 123.115 | 32.7144 | -0.581 | 4 | 1 |
49,008 | 3.38152 | 1.3353 | 1.12134 | 1.5631 | 70.08 | -0.2537 | -0.0459 | 0.2078 | 1,069.4332 | 0.123585 | -437.88157 | -437.873741 | -437.872797 | -437.914314 | 29.032 | O=CC12CCN1C(=O)C2 | O=CC12CCN1C(=O)C2 | true | CCC12CCC1C(C)C2 | O=C1CC2CCN12 | 125.127 | 29.742 | -0.4399 | 2 | 0 |
51,866 | 3.97727 | 0.96451 | 0.85383 | 4.3171 | 76.56 | -0.2446 | 0.004 | 0.2487 | 1,348.8998 | 0.148936 | -439.110421 | -439.10205 | -439.101106 | -439.144439 | 30.786 | O=CNC1COCC=C1 | O=CNC1C=CCOC1 | false | CCCC1CCCCC1 | C1=CCOCC1 | 127.143 | 32.9467 | -0.3126 | 2 | 1 |
60,633 | 3.01128 | 1.12957 | 0.88472 | 3.6471 | 68.38 | -0.2599 | 0.0158 | 0.2757 | 1,283.4349 | 0.146473 | -476.235515 | -476.226043 | -476.225099 | -476.270337 | 35.18 | NC(=O)C(O)C1CC1O | NC(=O)C(O)C1CC1O | true | CC(C)C(C)C1CC1C | C1CC1 | 131.131 | 29.315 | -1.7866 | 3 | 3 |
93,016 | 2.856 | 1.31919 | 0.99415 | 2.9356 | 78.04 | -0.2429 | 0.0078 | 0.2507 | 1,198.7026 | 0.159825 | -423.020187 | -423.012078 | -423.011134 | -423.052653 | 32.023 | OC1CC=CC2(CO2)C1 | OC1CC=CC2(CO2)C1 | true | CC1CCCC2(CC2)C1 | C1=CC2(CCC1)CO2 | 126.155 | 33.0638 | 0.4663 | 2 | 1 |
109,561 | 1.77558 | 1.57309 | 1.18149 | 3.8815 | 76.73 | -0.2429 | -0.0265 | 0.2163 | 1,192.2419 | 0.168646 | -440.27848 | -440.268634 | -440.267689 | -440.313387 | 35.641 | CC1N(C)C(CO)C1=O | CC1C(=O)C(CO)N1C | false | CCC1C(C)C(C)C1C | O=C1CNC1 | 129.159 | 33.1058 | -0.7497 | 3 | 1 |
80,624 | 2.45635 | 1.85238 | 1.39483 | 2.1442 | 74.7 | -0.2502 | 0.069 | 0.3192 | 986.1011 | 0.160635 | -422.988238 | -422.980783 | -422.979839 | -423.019796 | 30.367 | OC1C2CC(C2)C11CO1 | OC1C2CC(C2)C12CO2 | false | CC1C2CC(C2)C12CC2 | C1C2CC1C1(CO1)C2 | 126.155 | 30.9038 | 0.1561 | 2 | 1 |
46,978 | 2.74117 | 1.85921 | 1.47019 | 4.5681 | 69 | -0.2347 | 0.0251 | 0.2598 | 926.852 | 0.139919 | -455.15358 | -455.146644 | -455.1457 | -455.18489 | 27.47 | N=C1NCC2COC1O2 | N=C1NCC2COC1O2 | true | CC1CCC2CCC1C2 | N=C1NCC2COC1O2 | 128.131 | 30.3424 | -0.69163 | 3 | 2 |
113,797 | 2.93271 | 1.14048 | 0.94431 | 1.2571 | 86.67 | -0.2411 | 0.0848 | 0.3259 | 1,363.7555 | 0.204242 | -388.251568 | -388.241639 | -388.240695 | -388.286482 | 37.453 | COC1CC1C1(C)CC1 | COC1CC1C1(C)CC1 | true | CCC1CC1C1(C)CC1 | C1CC1C1CC1 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
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