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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
121,314 | 3.05261 | 0.9913 | 0.80614 | 3.5923 | 83.78 | -0.2306 | 0.0388 | 0.2694 | 1,506.2373 | 0.195479 | -404.409482 | -404.399877 | -404.398933 | -404.444933 | 34.73 | CCCN1CCCC1=O | CCCN1CCCC1=O | true | CCCC1CCCC1C | O=C1CCCN1 | 127.187 | 36.105 | 1.0188 | 1 | 0 |
113,688 | 3.71278 | 0.93069 | 0.77821 | 3.2804 | 70.72 | -0.26 | 0.0254 | 0.2854 | 1,457.8262 | 0.146108 | -476.223748 | -476.213946 | -476.213002 | -476.259511 | 33.721 | COC(=O)N1CC1CO | COC(=O)N1CC1CO | true | CCC(C)C1CC1CC | C1CN1 | 131.131 | 29.9848 | -0.5707 | 3 | 1 |
121,769 | 2.89671 | 0.85147 | 0.67648 | 4.1568 | 79.7 | -0.2365 | -0.0333 | 0.2032 | 1,633.3291 | 0.14623 | -435.270719 | -435.260327 | -435.259383 | -435.307017 | 35.717 | CN=C(NCCO)C#N | CN=C(C#N)NCCO | false | CCCCC(CC)CC | 127.147 | 34.0605 | -0.87982 | 3 | 2 | |
85,812 | 2.66462 | 1.26345 | 1.14156 | 5.0115 | 76.2 | -0.249 | 0.0308 | 0.2798 | 1,157.88 | 0.158641 | -419.202572 | -419.193065 | -419.192121 | -419.236327 | 35.828 | CC1C(O)CC1(N)C#N | CC1C(O)CC1(N)C#N | true | CCC1(C)CC(C)C1C | C1CCC1 | 126.159 | 32.3192 | -0.39182 | 3 | 2 |
38,341 | 3.8162 | 1.43126 | 1.21558 | 1.231 | 75.05 | -0.2505 | 0.0939 | 0.3444 | 1,050.8804 | 0.161389 | -422.970842 | -422.96371 | -422.962766 | -423.002856 | 28.343 | C1C2CC1C21COCO1 | C1OCC2(O1)C1CC2C1 | false | C1CCC2(C1)C1CC2C1 | C1OCC2(O1)C1CC2C1 | 126.155 | 30.849 | 0.7693 | 2 | 0 |
121,535 | 5.41756 | 0.45506 | 0.43714 | 0.9824 | 86.23 | -0.2522 | 0.0399 | 0.2922 | 2,529.0867 | 0.179104 | -424.186894 | -424.175404 | -424.17446 | -424.226311 | 39.021 | COCCC#CC(C)O | COCCC#CC(C)O | true | CCCCCCC(C)C | 128.171 | 35.9498 | 0.4071 | 2 | 1 | |
29,042 | 2.58348 | 1.79938 | 1.28504 | 1.2172 | 76.54 | -0.2488 | -0.0786 | 0.1702 | 984.8087 | 0.113935 | -413.007219 | -412.999505 | -412.998561 | -413.039476 | 28.348 | CC1=NC=NC=NC1=N | Cc1ncncnc1=N | false | CC1CCCCCC1C | N=c1cncncn1 | 122.131 | 30.4187 | -0.34051 | 4 | 1 |
81,160 | 2.70957 | 1.49978 | 1.31075 | 3.4095 | 73.1 | -0.2561 | 0.0091 | 0.2652 | 1,018.3163 | 0.138266 | -417.994708 | -417.987084 | -417.98614 | -418.026586 | 29.877 | OC1C2CCC1(N2)C#N | N#CC12CCC(N1)C2O | false | CCC12CCC(C1)C2C | C1CC2CC1N2 | 124.143 | 30.5085 | -0.62472 | 3 | 2 |
38,987 | 3.0558 | 1.76166 | 1.28528 | 0.1905 | 67.58 | -0.2514 | 0.0799 | 0.3312 | 964.9514 | 0.137441 | -458.91521 | -458.908371 | -458.907427 | -458.946328 | 27.4 | C1C2OC22COCOC12 | C1OCC23OC2CC3O1 | false | C1CCC23CC2CC3C1 | C1OCC23OC2CC3O1 | 128.127 | 27.913 | -0.0994 | 3 | 0 |
15,341 | 3.68818 | 1.08704 | 0.90972 | 1.0922 | 78.91 | -0.2253 | 0.0586 | 0.2839 | 1,327.7204 | 0.15126 | -347.753071 | -347.74358 | -347.742636 | -347.788863 | 32.461 | COC1CC1C#CC | CC#CC1CC1OC | false | CCCC1CC1CC | C1CC1 | 110.156 | 32.354 | 1.0446 | 1 | 0 |
14,739 | 5.28861 | 0.7096 | 0.64831 | 2.3019 | 74.52 | -0.2498 | 0.0336 | 0.2834 | 1,730.8165 | 0.151007 | -384.897967 | -384.887908 | -384.886964 | -384.9353 | 33.302 | CC#CCOCCO | CC#CCOCCO | true | CCCCCCCC | 114.144 | 31.3548 | 0.0186 | 2 | 1 | |
13,170 | 3.55041 | 1.45125 | 1.09763 | 3.3287 | 67.93 | -0.2595 | 0.0291 | 0.2886 | 1,059.6444 | 0.141997 | -363.856453 | -363.848098 | -363.847153 | -363.890335 | 29.089 | CC(C#N)C1COC1 | CC(C#N)C1COC1 | true | CCC(C)C1CCC1 | C1COC1 | 111.144 | 29.086 | 0.79248 | 2 | 0 |
38,662 | 3.06509 | 1.88415 | 1.52228 | 3.0892 | 70.21 | -0.2341 | 0.0315 | 0.2655 | 892.2242 | 0.140343 | -418.006189 | -417.999812 | -417.998868 | -418.036932 | 25.937 | C1C2NC2C2OC=NC12 | C1=NC2CC3NC3C2O1 | false | C1CC2CC3CC3C2C1 | C1=NC2CC3NC3C2O1 | 124.143 | 32.4817 | -0.4738 | 3 | 1 |
100,644 | 2.41711 | 1.07911 | 0.95025 | 2.9138 | 86.15 | -0.2641 | 0.0358 | 0.3 | 1,398.2907 | 0.204059 | -384.492328 | -384.481156 | -384.480211 | -384.528153 | 41.244 | CCC(C)C(C)(N)C#N | CCC(C)C(C)(N)C#N | true | CCC(C)C(C)(C)CC | 126.203 | 37.6604 | 1.27348 | 2 | 1 | |
113,122 | 2.4585 | 1.18602 | 0.89103 | 1.7415 | 82.89 | -0.2592 | -0.0036 | 0.2555 | 1,336.2104 | 0.131315 | -384.599162 | -384.589393 | -384.588449 | -384.633835 | 35.794 | CCC1OC1(C#C)C#C | C#CC1(C#C)OC1CC | false | CCC1CC1(CC)CC | C1CO1 | 120.151 | 35.561 | 0.8004 | 1 | 0 |
98,748 | 2.90075 | 1.29228 | 1.13869 | 2.6544 | 67.39 | -0.2599 | -0.0478 | 0.212 | 1,125.1009 | 0.122136 | -475.032902 | -475.023748 | -475.022804 | -475.06761 | 31.208 | COC(=O)N1CC1C=O | COC(=O)N1CC1C=O | true | CCC(C)C1CC1CC | C1CN1 | 129.115 | 28.963 | -0.3641 | 3 | 0 |
109,885 | 2.17814 | 1.6453 | 1.19099 | 3.0036 | 76.87 | -0.248 | 0.0579 | 0.3058 | 1,126.9206 | 0.183393 | -424.184525 | -424.175832 | -424.174888 | -424.217965 | 33.309 | CC1C(CO)C2OCC12 | CC1C(CO)C2OCC12 | true | CCC1C(C)C2CCC12 | C1CC2OCC12 | 128.171 | 32.9698 | 0.2596 | 2 | 1 |
15,127 | 8.80451 | 0.71283 | 0.6839 | 3.5487 | 73.17 | -0.2589 | -0.0621 | 0.1968 | 1,568.3331 | 0.117629 | -362.607415 | -362.598932 | -362.597988 | -362.642529 | 28.371 | O=CC#CCC1CN1 | O=CC#CCC1CN1 | true | CCCCCC1CC1 | C1CN1 | 109.128 | 30.2477 | -0.4494 | 2 | 1 |
5,024 | 3.3985 | 2.33434 | 1.39565 | 4.5175 | 61.61 | -0.253 | -0.044 | 0.2089 | 822.5041 | 0.096539 | -398.652087 | -398.645376 | -398.644432 | -398.68313 | 24.438 | CC1=COC=NC1=O | Cc1cocnc1=O | false | CC1CCCCC1C | O=c1ccocn1 | 111.1 | 27.51 | 0.34322 | 3 | 0 |
86,365 | 2.24867 | 1.32722 | 0.94245 | 2.6077 | 77.73 | -0.2512 | 0.0189 | 0.2701 | 1,293.4828 | 0.169755 | -440.271967 | -440.26235 | -440.261405 | -440.307129 | 35.034 | CC1CC(O)C1OC=N | CC1CC(O)C1OC=N | true | CCCC1C(C)CC1C | C1CCC1 | 129.159 | 33.4445 | 0.37937 | 3 | 2 |
81,747 | 3.09958 | 1.24421 | 1.05239 | 1.1966 | 87.6 | -0.2213 | 0.0334 | 0.2547 | 1,218.7152 | 0.169474 | -365.944375 | -365.935102 | -365.934158 | -365.97784 | 35.72 | CC1C2NC2(C#C)C1C | C#CC12NC1C(C)C2C | false | CCC12CC1C(C)C2C | C1CC2NC12 | 121.183 | 36.8157 | 0.616 | 1 | 1 |
86,381 | 2.42945 | 1.42574 | 1.07912 | 1.129 | 84.9 | -0.2499 | 0.0743 | 0.3242 | 1,235.8974 | 0.205705 | -388.301024 | -388.291691 | -388.290746 | -388.33426 | 37.075 | CC1CC(C)C2(O)CC12 | CC1CC(C)C2(O)CC12 | true | CC1CC(C)C2(C)CC12 | C1CC2CC2C1 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
6,377 | 4.69237 | 1.02127 | 0.94408 | 3.4016 | 73.61 | -0.2369 | 0.0651 | 0.302 | 1,329.0091 | 0.175727 | -382.370706 | -382.360463 | -382.359519 | -382.406349 | 35.728 | CNC(=O)NC(C)C | CNC(=O)NC(C)C | true | CCC(C)CC(C)C | 116.164 | 32.7274 | 0.3238 | 1 | 2 | |
20,732 | 3.26884 | 1.98835 | 1.25558 | 2.6205 | 67.11 | -0.2078 | 0.0464 | 0.2542 | 943.2251 | 0.130016 | -379.954138 | -379.945446 | -379.944502 | -379.988206 | 30.468 | CC1=NNC(O)=C1C | Cc1n[nH]c(O)c1C | false | CC1CCC(C)C1C | c1cn[nH]c1 | 112.132 | 29.7265 | 0.73214 | 2 | 2 |
46,057 | 3.71087 | 1.04003 | 0.88671 | 4.4014 | 72.53 | -0.2414 | 0.0322 | 0.2736 | 1,299.2219 | 0.14896 | -439.109937 | -439.101739 | -439.100795 | -439.143675 | 30.344 | O=C1CCC(N1)C1CO1 | O=C1CCC(C2CO2)N1 | false | CC1CCC(C2CC2)C1 | O=C1CCC(C2CO2)N1 | 127.143 | 30.9047 | -0.3362 | 2 | 1 |
73,032 | 3.06562 | 1.30365 | 1.1407 | 1.6804 | 75.1 | -0.2414 | 0.0781 | 0.3195 | 1,131.1792 | 0.158677 | -422.96117 | -422.952729 | -422.951785 | -422.99465 | 32.168 | OC12CCC1C2C1CO1 | OC12CCC1C2C1CO1 | true | CC12CCC1C2C1CC1 | C1OC1C1C2CCC21 | 126.155 | 30.9038 | 0.1561 | 2 | 1 |
94,722 | 2.72411 | 1.45475 | 1.22969 | 0.6535 | 76.99 | -0.2471 | 0.0651 | 0.3122 | 1,110.8874 | 0.182931 | -424.229216 | -424.220598 | -424.219654 | -424.261975 | 33.885 | CC12CCC(O)C1CO2 | CC12CCC(O)C1CO2 | true | CC1CCC2(C)CCC12 | C1CC2COC2C1 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
47,420 | 2.75824 | 1.33812 | 1.00673 | 2.3575 | 76.2 | -0.2452 | 0.021 | 0.2662 | 1,198.1183 | 0.161729 | -419.197882 | -419.189683 | -419.188739 | -419.231451 | 30.629 | N=C1OCCC1C1CN1 | N=C1OCCC1C1CN1 | true | CC1CCCC1C1CC1 | N=C1OCCC1C1CN1 | 126.159 | 33.5764 | -0.02803 | 3 | 2 |
93,132 | 3.05813 | 1.35489 | 1.12197 | 1.7832 | 65.15 | -0.2586 | -0.039 | 0.2196 | 1,075.4908 | 0.123743 | -475.030811 | -475.022429 | -475.021485 | -475.06436 | 30.07 | OC1CN=COC1C=O | O=CC1OC=NCC1O | false | CCC1CCCCC1C | C1=NCCCO1 | 129.115 | 30.3028 | -1.0267 | 4 | 1 |
35,961 | 3.18891 | 1.10527 | 0.8934 | 1.2086 | 84.9 | -0.2453 | 0.0552 | 0.3005 | 1,333.4035 | 0.183472 | -387.062158 | -387.053323 | -387.052379 | -387.095494 | 34.276 | C#CC1CCCOCC1 | C#CC1CCCOCC1 | true | CCC1CCCCCC1 | C1CCCOCC1 | 124.183 | 36.993 | 1.4363 | 1 | 0 |
7,294 | 4.46336 | 1.11637 | 1.02465 | 4.9191 | 65.39 | -0.2628 | 0.0112 | 0.274 | 1,138.2771 | 0.129429 | -379.980046 | -379.970816 | -379.969872 | -380.014777 | 31.78 | CC(CC#N)C(N)=O | CC(CC#N)C(N)=O | true | CCCC(C)C(C)C | 112.132 | 28.5884 | 0.02148 | 2 | 1 | |
122,293 | 4.69052 | 0.71855 | 0.69773 | 2.4649 | 79.83 | -0.2314 | 0.0787 | 0.3101 | 1,673.6642 | 0.181446 | -424.155268 | -424.146015 | -424.145071 | -424.190271 | 34.296 | OCCCC12CC(C1)O2 | OCCCC12CC(C1)O2 | true | CCCCC12CC(C1)C2 | C1C2CC1O2 | 128.171 | 33.1578 | 0.6903 | 2 | 1 |
60,265 | 3.83119 | 0.78709 | 0.76595 | 1.4135 | 88.09 | -0.2323 | 0.0297 | 0.262 | 1,629.0605 | 0.205606 | -388.307964 | -388.298179 | -388.297235 | -388.343232 | 36.759 | CC(O)CC1CCC=C1 | CC(O)CC1C=CCC1 | false | CC(C)CC1CCCC1 | C1=CCCC1 | 126.199 | 38.1618 | 1.7235 | 1 | 1 |
126,022 | 3.09345 | 1.57571 | 1.09969 | 2.5248 | 73.63 | -0.2027 | 0.0392 | 0.2419 | 1,076.8404 | 0.139112 | -418.018434 | -418.010889 | -418.009945 | -418.05081 | 28.672 | CC1COC2=C1C=NN2 | CC1COc2[nH]ncc21 | false | CC1CCC2CCCC12 | c1n[nH]c2c1CCO2 | 124.143 | 32.4977 | 0.9056 | 2 | 1 |
96,485 | 2.52243 | 1.4338 | 1.04827 | 2.3613 | 83.29 | -0.2491 | 0.0109 | 0.26 | 1,224.3612 | 0.195659 | -404.360225 | -404.351426 | -404.350482 | -404.393292 | 34.262 | CC1CCCCN=CO1 | CC1CCCCN=CO1 | true | CC1CCCCCCC1 | C1=NCCCCCO1 | 127.187 | 37.757 | 1.6037 | 2 | 0 |
90,452 | 2.86893 | 1.28284 | 1.18297 | 1.2306 | 77.9 | -0.2358 | 0.0692 | 0.305 | 1,151.8715 | 0.182289 | -424.221187 | -424.212167 | -424.211223 | -424.254293 | 35.581 | CC1(O)C2CC(O)CC12 | CC1(O)C2CC(O)CC21 | false | CC1CC2C(C1)C2(C)C | C1CC2CC2C1 | 128.171 | 32.8446 | 0.1381 | 2 | 2 |
119,223 | 1.919 | 1.19716 | 0.85102 | 3.6765 | 73.23 | -0.2682 | 0.0268 | 0.295 | 1,372.0336 | 0.14584 | -439.07309 | -439.063216 | -439.062272 | -439.108257 | 35.316 | OCCC1(CC1O)C#N | N#CC1(CCO)CC1O | false | CCCC1(CC)CC1C | C1CC1 | 127.143 | 30.3726 | -0.35662 | 3 | 2 |
44,249 | 3.06638 | 1.49299 | 1.19575 | 2.3514 | 69.88 | -0.2538 | -0.0385 | 0.2153 | 1,025.9939 | 0.125366 | -437.910562 | -437.903176 | -437.902232 | -437.943136 | 27.858 | N=C1OCC2C1CC2=O | N=C1OCC2C(=O)CC12 | false | CC1CC2C(C)CCC12 | N=C1OCC2C(=O)CC12 | 125.127 | 30.2827 | 0.19907 | 3 | 1 |
30,437 | 3.80582 | 1.17329 | 0.90189 | 1.4155 | 78.8 | -0.2053 | -0.027 | 0.1783 | 1,242.6713 | 0.126498 | -434.122886 | -434.114898 | -434.113953 | -434.155604 | 29.846 | CN=C1NC(O)=NC=C1 | CN=c1ccnc(O)[nH]1 | false | CCC1CCCC(C)C1 | N=c1ccnc[nH]1 | 125.131 | 31.7395 | -0.3542 | 3 | 2 |
29,381 | 5.48503 | 0.8781 | 0.78447 | 2.5121 | 77.27 | -0.1862 | 0.0261 | 0.2123 | 1,395.1712 | 0.125878 | -396.974609 | -396.965934 | -396.96499 | -397.008717 | 31.79 | NC1=CNC(CC#N)=C1 | N#CCc1cc(N)c[nH]1 | false | CCCC1CCC(C)C1 | c1cc[nH]c1 | 121.143 | 34.5221 | 0.66298 | 2 | 2 |
108,993 | 3.32615 | 1.16676 | 1.10003 | 2.6945 | 75.26 | -0.2523 | -0.0059 | 0.2464 | 1,177.0105 | 0.135195 | -421.803726 | -421.795636 | -421.794692 | -421.837 | 30.188 | CCC1=CC2OC1C2=O | CCC1=CC2OC1C2=O | true | CCC1CC2CC1C2C | O=C1C2C=CC1O2 | 124.139 | 32.042 | 0.6729 | 2 | 0 |
46,792 | 2.88055 | 1.65613 | 1.29754 | 3.1418 | 71.27 | -0.2273 | 0.0005 | 0.2279 | 996.7163 | 0.149941 | -439.081756 | -439.074568 | -439.073624 | -439.113421 | 28.611 | O=C1CCN2CC(C2)O1 | O=C1CCN2CC(C2)O1 | true | CC1CCC2CC(C1)C2 | O=C1CCN2CC(C2)O1 | 127.143 | 30.937 | -0.3825 | 3 | 0 |
62,811 | 2.28858 | 1.53475 | 1.3608 | 4.5396 | 77.18 | -0.2625 | -0.0065 | 0.256 | 1,059.2997 | 0.145988 | -401.894642 | -401.886026 | -401.885082 | -401.927558 | 32.936 | CC1(C)C2CC1(O2)C#N | CC1(C)C2CC1(C#N)O2 | false | CCC12CC(C1)C2(C)C | C1C2CC1O2 | 123.155 | 31.615 | 1.07748 | 2 | 0 |
86,832 | 2.82694 | 1.25178 | 1.0373 | 2.7493 | 79.01 | -0.2615 | 0.0229 | 0.2844 | 1,205.9599 | 0.147245 | -401.941121 | -401.932393 | -401.931449 | -401.974687 | 32.902 | CC1CC(OC1=N)C#C | C#CC1CC(C)C(=N)O1 | false | CCC1CC(C)C(C)C1 | N=C1CCCO1 | 123.155 | 35.2137 | 1.02187 | 2 | 1 |
17,016 | 5.87188 | 1.43446 | 1.37595 | 1.5469 | 62.99 | -0.2532 | -0.0426 | 0.2107 | 880.9697 | 0.10676 | -382.505828 | -382.499118 | -382.498174 | -382.536977 | 24.774 | O=CC1C2CC1C2=O | O=CC1C2CC1C2=O | true | CCC1C2CC1C2C | O=C1C2CC1C2 | 110.112 | 26.158 | 0.0203 | 2 | 0 |
3,852 | 3.8724 | 3.35332 | 1.81714 | 3.6121 | 52.8 | -0.2083 | 0.0147 | 0.223 | 646.4422 | 0.091876 | -356.679729 | -356.673374 | -356.67243 | -356.709609 | 23.61 | NC1=C(N)C=NO1 | Nc1cnoc1N | false | CC1CCCC1C | c1cnoc1 | 99.093 | 25.3278 | -0.161 | 4 | 2 |
121,219 | 2.42025 | 0.92007 | 0.71584 | 4.2147 | 79.69 | -0.2436 | -0.0204 | 0.2232 | 1,588.27 | 0.181064 | -424.216615 | -424.20665 | -424.205705 | -424.252715 | 35.434 | OCCC1CCC1C=O | O=CC1CCC1CCO | false | CCCC1CCC1CC | C1CCC1 | 128.171 | 33.9808 | 0.5939 | 2 | 1 |
91,073 | 2.68924 | 1.5436 | 1.48719 | 1.4596 | 80.34 | -0.2367 | 0.0695 | 0.3062 | 1,023.9025 | 0.18529 | -387.065671 | -387.058095 | -387.057151 | -387.097466 | 31.347 | OC1CC2C3CC3C2C1 | OC1CC2C(C1)C1CC21 | false | CC1CC2C(C1)C1CC21 | C1CC2C(C1)C1CC21 | 124.183 | 33.8178 | 1.0232 | 1 | 1 |
130,442 | 3.07263 | 1.33239 | 0.96113 | 2.7049 | 69.54 | -0.1862 | 0.0124 | 0.1986 | 1,177.8586 | 0.125765 | -471.188027 | -471.179481 | -471.178537 | -471.221061 | 32.013 | NC1=C([O-])C(C[NH3+])=NO1 | Nc1onc(C[NH3+])c1[O-] | false | CCC1CCC(C)C1C | c1cnoc1 | 129.119 | 26.9535 | -1.9277 | 4 | 2 |
129,833 | 3.21995 | 1.43708 | 0.99385 | 6.7966 | 65.73 | -0.2375 | -0.0575 | 0.1801 | 1,077.5133 | 0.089244 | -489.900991 | -489.89329 | -489.892345 | -489.933014 | 29.354 | NC1=CC(=O)ON=C1O | Nc1cc(=O)onc1O | false | CC1CCC(C)C(C)C1 | O=c1cccno1 | 128.087 | 28.8502 | -0.6774 | 5 | 2 |
81,309 | 2.3646 | 1.69745 | 1.60666 | 3.576 | 67.56 | -0.2351 | 0.0132 | 0.2483 | 938.9174 | 0.139607 | -455.15119 | -455.143977 | -455.143033 | -455.182647 | 28.885 | OC1C2CNC(=O)C1N2 | O=C1NCC2NC1C2O | false | CC1CCC2CC1C2C | O=C1NCC2CC1N2 | 128.131 | 29.7282 | -2.1825 | 3 | 3 |
118,429 | 2.40954 | 0.95518 | 0.74653 | 3.7911 | 79.53 | -0.2374 | 0.0339 | 0.2712 | 1,592.4761 | 0.192954 | -441.526164 | -441.515253 | -441.514308 | -441.562777 | 39.318 | CCCC(CO)C(N)=O | CCCC(CO)C(N)=O | true | CCCC(CC)C(C)C | 131.175 | 34.6782 | -0.1197 | 2 | 2 | |
17,475 | 3.47658 | 2.46424 | 1.94981 | 0.3969 | 75.22 | -0.2179 | 0.021 | 0.2389 | 770.7243 | 0.155369 | -310.644941 | -310.638531 | -310.637587 | -310.674817 | 27.07 | CC12CC3C(C=C1)C23 | CC12C=CC3C(C1)C32 | false | CC12CCC3C(C1)C32 | C1=CC2C3CC1C23 | 106.168 | 32.334 | 1.8284 | 0 | 0 |
110,920 | 4.10618 | 0.90092 | 0.87816 | 2.6716 | 72.93 | -0.2486 | -0.03 | 0.2186 | 1,349.742 | 0.146874 | -439.028185 | -439.019438 | -439.018493 | -439.062416 | 31.721 | OCC1C2C(CN12)C=O | O=CC1CN2C(CO)C12 | false | CCC1CC2C(CC)C12 | C1CN2CC12 | 127.143 | 30.9218 | -1.1398 | 3 | 1 |
69,205 | 2.70017 | 1.56302 | 1.16611 | 4.6646 | 75.16 | -0.2357 | -0.0469 | 0.1888 | 1,057.012 | 0.136374 | -421.847713 | -421.83998 | -421.839036 | -421.879664 | 30.547 | OC12CC1C(=O)C=CC2 | O=C1C=CCC2(O)CC12 | false | CC1CCCC2(C)CC12 | O=C1C=CCC2CC12 | 124.139 | 31.8208 | 0.2664 | 2 | 1 |
70,878 | 2.44646 | 1.58043 | 1.36266 | 1.7237 | 86.67 | -0.2228 | 0.0822 | 0.305 | 1,111.8848 | 0.192964 | -367.172153 | -367.16293 | -367.161986 | -367.205192 | 35.891 | CC12CC3(C)CN1C23C | CC12CN3C(C)(C1)C32C | false | CC12CC3C(C)(C1)C32C | C1C2CN3C1C23 | 123.199 | 36.24 | 1.243 | 1 | 0 |
2,799 | 3.96421 | 2.00552 | 1.51392 | 1.3099 | 67.23 | -0.2523 | 0.0752 | 0.3275 | 873.2179 | 0.1714 | -310.910631 | -310.902656 | -310.901712 | -310.942555 | 29.551 | CCC1CCC1O | CCC1CCC1O | true | CCC1CCC1C | C1CCC1 | 100.161 | 29.0218 | 1.1673 | 1 | 1 |
293 | 4.73128 | 2.64326 | 2.42091 | 0.1664 | 52.62 | -0.2564 | 0.0643 | 0.3208 | 632.2372 | 0.140737 | -308.772292 | -308.764288 | -308.763343 | -308.804403 | 28.004 | CC(O)C(C)O | CC(O)C(C)O | true | CC(C)C(C)C | 90.122 | 23.3616 | -0.252 | 2 | 2 | |
100,458 | 3.25674 | 0.60476 | 0.57538 | 1.4139 | 92.25 | -0.242 | 0.0576 | 0.2996 | 2,078.4118 | 0.202668 | -388.272949 | -388.261158 | -388.260214 | -388.311596 | 41.429 | CC(C)C#CC(C)CO | CC(C)C#CC(C)CO | true | CCC(C)CCC(C)C | 126.199 | 38.8638 | 1.2742 | 1 | 1 | |
64,321 | 2.67603 | 1.46764 | 1.19712 | 1.5237 | 75.37 | -0.2507 | 0.0043 | 0.255 | 1,108.3385 | 0.171316 | -440.29316 | -440.284377 | -440.283433 | -440.326143 | 34.061 | CC1(O)CCN=COC1 | CC1(O)CCN=COC1 | true | CC1(C)CCCCCC1 | C1=NCCCCO1 | 129.159 | 34.5518 | 0.186 | 3 | 1 |
119,519 | 4.04443 | 0.95682 | 0.88419 | 4.4745 | 71.38 | -0.2212 | 0.0574 | 0.2786 | 1,332.0972 | 0.146017 | -438.969324 | -438.960849 | -438.959905 | -439.003072 | 31.885 | OCCC12OC1C1NC21 | OCCC12OC1C1NC12 | false | CCCC12CC1C1CC12 | N1C2C1C1OC21 | 127.143 | 30.0185 | -1.1396 | 3 | 2 |
86,243 | 2.56798 | 1.20626 | 0.93689 | 2.511 | 79.73 | -0.245 | -0.0221 | 0.2229 | 1,318.5751 | 0.1813 | -424.254193 | -424.24465 | -424.243705 | -424.289244 | 34.991 | CC1CC(C=O)C(C)O1 | CC1CC(C=O)C(C)O1 | true | CCC1CC(C)CC1C | C1CCOC1 | 128.171 | 34.18 | 0.9988 | 2 | 0 |
120,197 | 3.81636 | 0.91773 | 0.83201 | 2.6941 | 77.27 | -0.236 | 0.0684 | 0.3044 | 1,455.9261 | 0.170108 | -440.195109 | -440.186074 | -440.185129 | -440.22953 | 33.58 | CCOC1C2NC1C2O | CCOC1C2NC1C2O | true | CCCC1C2CC1C2C | C1C2CC1N2 | 129.159 | 32.1325 | -0.8936 | 3 | 2 |
119,373 | 3.18655 | 0.93751 | 0.83238 | 1.6368 | 82.8 | -0.2234 | 0.076 | 0.2995 | 1,469.0718 | 0.194038 | -404.26561 | -404.256151 | -404.255207 | -404.30036 | 35.388 | CC1N2CC1(CCO)C2 | CC1N2CC1(CCO)C2 | true | CCCC12CC(C1)C2C | C1C2CN1C2 | 127.187 | 35.1708 | 0.0729 | 2 | 1 |
43,239 | 4.23387 | 1.73713 | 1.54599 | 3.8157 | 73.31 | -0.2372 | -0.0872 | 0.1501 | 830.6004 | 0.101817 | -399.421456 | -399.415613 | -399.414669 | -399.451451 | 24.34 | O=C1C=C2C3C4C2C1N34 | O=C1C=C2C3C1N1C2C31 | false | CC1CC2C3C1C1C2C31 | O=C1C=C2C3C1N1C2C31 | 119.123 | 29.783 | -0.4397 | 2 | 0 |
19,851 | 4.60372 | 1.9706 | 1.65842 | 1.4399 | 74.47 | -0.2231 | 0.0136 | 0.2366 | 814.2275 | 0.144702 | -326.66001 | -326.653853 | -326.652909 | -326.689994 | 25.317 | C1CC2C3NC3C2=C1 | C1=C2C(CC1)C1NC21 | false | C1CC2C(C1)C1CC21 | C1=C2C(CC1)C1NC21 | 107.156 | 31.5187 | 0.6768 | 1 | 1 |
282 | 5.47512 | 3.91202 | 2.28171 | 8.5052 | 41.06 | -0.2349 | -0.0376 | 0.1973 | 506.6426 | 0.073524 | -338.530072 | -338.524237 | -338.523292 | -338.559249 | 20.891 | NC(=[NH2+])C([O-])=O | NC(=[NH2+])C(=O)[O-] | false | CC(C)C(C)C | 88.066 | 16.1268 | -4.1474 | 2 | 2 | |
13,754 | 3.48552 | 1.38039 | 1.22718 | 4.8959 | 63.59 | -0.239 | -0.0206 | 0.2185 | 1,007.2966 | 0.117978 | -399.833177 | -399.824948 | -399.824004 | -399.866359 | 29.257 | NC(=O)C1CC1C=O | NC(=O)C1CC1C=O | true | CCC1CC1C(C)C | C1CC1 | 113.116 | 26.8554 | -0.6933 | 2 | 1 |
117,374 | 4.8397 | 0.67056 | 0.63781 | 1.6985 | 80.35 | -0.2627 | 0.0211 | 0.2838 | 1,848.5724 | 0.180704 | -424.256063 | -424.245848 | -424.244903 | -424.293613 | 35.803 | CCOC(=O)CC1CC1 | CCOC(=O)CC1CC1 | true | CCCC(C)CC1CC1 | C1CC1 | 128.171 | 33.974 | 1.3496 | 2 | 0 |
18,386 | 3.48314 | 2.27474 | 1.53179 | 2.3932 | 64.27 | -0.2409 | 0.0212 | 0.2621 | 811.7019 | 0.133945 | -379.891637 | -379.88517 | -379.884225 | -379.922143 | 25.17 | C1OC=NCC2NC12 | C1=NCC2NC2CO1 | false | C1CCC2CC2CC1 | C1=NCC2NC2CO1 | 112.132 | 30.0227 | -0.6147 | 3 | 1 |
17,197 | 4.99437 | 1.61698 | 1.45526 | 2.6622 | 68.84 | -0.2368 | 0.0768 | 0.3136 | 886.5714 | 0.14334 | -363.768558 | -363.761742 | -363.760798 | -363.799103 | 27.469 | OC1C2CC1C21CN1 | OC1C2CC1C21CN1 | true | CC1C2CC1C21CC1 | C1C2CC1C21CN1 | 111.144 | 28.3375 | -0.661 | 2 | 2 |
54,013 | 2.18202 | 1.58329 | 0.97878 | 2.0238 | 73.5 | -0.2473 | -0.0305 | 0.2169 | 1,186.4647 | 0.136245 | -451.360697 | -451.351654 | -451.35071 | -451.394929 | 33.474 | CC(=N)N(C=O)C(N)=N | CC(=N)N(C=O)C(=N)N | false | CCC(C(C)C)C(C)C | 128.135 | 33.2178 | -0.66456 | 3 | 3 | |
126,798 | 4.57516 | 0.88315 | 0.81757 | 1.4565 | 75.82 | -0.2436 | 0.0033 | 0.2468 | 1,449.3278 | 0.148297 | -435.270947 | -435.261699 | -435.260755 | -435.307367 | 31.997 | CCN1N=CC(CO)=N1 | CCn1ncc(CO)n1 | false | CCC1CCC(CC)C1 | c1cn[nH]n1 | 127.147 | 31.6188 | -0.2097 | 4 | 1 |
100,680 | 2.64326 | 0.97544 | 0.88147 | 1.0641 | 92.5 | -0.245 | 0.0787 | 0.3237 | 1,546.2414 | 0.248358 | -390.694676 | -390.682541 | -390.681597 | -390.731638 | 44.878 | CCC(C)C(C)(C)OC | CCC(C)C(C)(C)OC | true | CCC(C)C(C)(C)CC | 130.231 | 40.543 | 2.4575 | 1 | 0 | |
46,869 | 2.69659 | 1.81586 | 1.19636 | 6.6233 | 66.65 | -0.2432 | -0.0461 | 0.1971 | 985.0365 | 0.114603 | -453.968174 | -453.960852 | -453.959908 | -454.00006 | 27.72 | O=C1NCC2CN2C1=O | O=C1NCC2CN2C1=O | true | CC1CCC2CC2C1C | O=C1NCC2CN2C1=O | 126.115 | 28.5107 | -1.673 | 2 | 1 |
75,856 | 3.40803 | 1.25067 | 0.94842 | 3.6187 | 79.24 | -0.2135 | -0.0351 | 0.1784 | 1,167.6861 | 0.11253 | -416.811233 | -416.802632 | -416.801688 | -416.844516 | 31.958 | NC1C(=O)NC=C1C#C | C#CC1=CNC(=O)C1N | false | CCC1CCC(C)C1C | O=C1CC=CN1 | 122.127 | 33.0341 | -1.0394 | 2 | 2 |
56,473 | 2.72929 | 1.05311 | 0.83413 | 1.4006 | 70.45 | -0.2601 | -0.0338 | 0.2263 | 1,353.6861 | 0.110002 | -453.923569 | -453.913793 | -453.912849 | -453.959498 | 33.48 | NC(C#C)C(=O)OC=N | C#CC(N)C(=O)OC=N | false | CCCC(C)C(C)CC | 126.115 | 31.6841 | -0.90283 | 4 | 2 | |
74,581 | 3.89517 | 1.30118 | 1.17405 | 0.3603 | 88.39 | -0.2056 | 0.0265 | 0.2321 | 1,153.8847 | 0.183237 | -349.942225 | -349.934108 | -349.933164 | -349.974258 | 32.822 | CC1=CC2C3C1CC23C | CC1=CC2C3C1CC23C | true | CC1CC2C3C1CC23C | C1=CC2C3CC1C23 | 120.195 | 36.951 | 2.2185 | 0 | 0 |
27,177 | 2.9781 | 1.39027 | 1.02413 | 3.8127 | 77.35 | -0.1787 | 0.0423 | 0.221 | 1,152.1486 | 0.136795 | -417.997351 | -417.989129 | -417.988184 | -418.030363 | 31.35 | OC1=C(NC=C1)N1CC1 | Oc1cc[nH]c1N1CC1 | false | CC1CCCC1C1CC1 | c1c[nH]c(N2CC2)c1 | 124.143 | 34.6705 | 0.5403 | 2 | 2 |
24,521 | 4.09123 | 1.84007 | 1.26922 | 1.1792 | 67.76 | -0.2642 | -0.072 | 0.1922 | 874.4741 | 0.082304 | -431.737427 | -431.73202 | -431.731075 | -431.767217 | 21.351 | O1C=NC2=C1N=CC=N2 | c1cnc2ocnc2n1 | false | C1CCC2CCCC2C1 | c1cnc2ocnc2n1 | 121.099 | 29.599 | 0.6178 | 4 | 0 |
54,017 | 2.22937 | 1.62555 | 0.95298 | 0.4713 | 69.26 | -0.2653 | -0.0298 | 0.2355 | 1,171.7884 | 0.123529 | -471.277738 | -471.268505 | -471.267561 | -471.313121 | 32.925 | CC(=O)N(C=N)C(N)=O | CC(=O)N(C=N)C(N)=O | true | CCC(C(C)C)C(C)C | 129.119 | 30.8871 | -0.47933 | 3 | 2 | |
7,315 | 4.09813 | 1.14581 | 0.95362 | 3.6051 | 58.96 | -0.2489 | -0.0259 | 0.2231 | 1,152.1187 | 0.116425 | -436.976506 | -436.967535 | -436.96659 | -437.011194 | 30.859 | NC(=O)C(O)CC=O | NC(=O)C(O)CC=O | true | CCCC(C)C(C)C | 117.104 | 25.8822 | -1.5784 | 3 | 2 | |
50,187 | 2.21317 | 1.78052 | 1.24387 | 5.2161 | 65.52 | -0.2614 | -0.046 | 0.2155 | 991.5182 | 0.099474 | -436.648321 | -436.640482 | -436.639537 | -436.681663 | 27.917 | O=CC1OC2C(C#N)C12 | N#CC1C2OC(C=O)C12 | false | CCC1CC2C(CC)C12 | C1OC2CC12 | 123.111 | 27.318 | -0.27772 | 3 | 0 |
54,342 | 1.90387 | 1.74909 | 1.14502 | 3.1544 | 74.51 | -0.251 | -0.0282 | 0.2228 | 1,114.5793 | 0.132487 | -421.783692 | -421.774215 | -421.773271 | -421.818893 | 33.591 | CC(=O)C1(COC1)C#C | C#CC1(C(C)=O)COC1 | false | CCC1(C(C)C)CCC1 | C1COC1 | 124.139 | 32.766 | 0.2252 | 2 | 0 |
12,702 | 2.59084 | 2.09006 | 1.45686 | 2.4283 | 69.65 | -0.2489 | 0.0501 | 0.299 | 941.6092 | 0.177905 | -386.153949 | -386.145613 | -386.144669 | -386.187186 | 32.158 | CC1CCC(O)C1O | CC1CCC(O)C1O | true | CC1CCC(C)C1C | C1CCCC1 | 116.16 | 30.4116 | 0.1381 | 2 | 2 |
29,055 | 2.71617 | 1.73511 | 1.05876 | 1.6925 | 85.23 | -0.2153 | -0.0606 | 0.1547 | 1,059.4095 | 0.115435 | -416.866875 | -416.859587 | -416.858643 | -416.898687 | 28.331 | NC1=NC=CC=CC1=O | Nc1nccccc1=O | false | CC1CCCCCC1C | O=c1ccccnc1 | 122.127 | 34.9194 | 0.024 | 3 | 1 |
120,424 | 3.14525 | 0.89965 | 0.78118 | 2.0226 | 64.98 | -0.2691 | -0.0068 | 0.2623 | 1,441.6092 | 0.134108 | -496.109795 | -496.100252 | -496.099307 | -496.145192 | 33.096 | OCCC1OC(=O)C1O | O=C1OC(CCO)C1O | false | CCCC1CC(C)C1C | O=C1CCO1 | 132.115 | 27.5896 | -1.3449 | 4 | 2 |
110,316 | 2.06142 | 1.49191 | 1.03238 | 1.3942 | 86.56 | -0.2259 | 0.0841 | 0.31 | 1,294.176 | 0.204074 | -388.265215 | -388.255307 | -388.254363 | -388.299458 | 37.592 | CCC1C2C(C)OC12C | CCC1C2C(C)OC12C | true | CCC1C2C(C)CC12C | C1OC2CC12 | 126.199 | 36.223 | 1.8198 | 1 | 0 |
24,979 | 4.68916 | 1.31184 | 1.04432 | 4.6358 | 69.11 | -0.1916 | 0.0335 | 0.225 | 1,086.0898 | 0.115363 | -453.942016 | -453.935062 | -453.934118 | -453.973497 | 26.765 | N=C1OC2=C(NCC2)O1 | N=c1oc2c(o1)NCC2 | false | CC1CC2CCCC2C1 | N=c1oc2c(o1)NCC2 | 126.115 | 29.0224 | 0.32007 | 4 | 2 |
76,598 | 2.45105 | 1.40038 | 1.04291 | 3.7102 | 80.85 | -0.25 | -0.0343 | 0.2157 | 1,189.9627 | 0.144646 | -401.916315 | -401.906521 | -401.905577 | -401.950995 | 35.222 | CC1C(C)N1C(=O)C#C | C#CC(=O)N1C(C)C1C | false | CCC(C)C1C(C)C1C | C1CN1 | 123.155 | 34.603 | 0.2388 | 1 | 0 |
72,682 | 2.32912 | 1.50331 | 1.46313 | 3.5644 | 73.48 | -0.2403 | 0.0059 | 0.2462 | 1,014.9569 | 0.1364 | -417.981064 | -417.972857 | -417.971913 | -418.013836 | 31.355 | OC12CCC1(NC2)C#N | N#CC12CCC1(O)CN2 | false | CCC12CCC1(C)CC2 | C1CC2NCC12 | 124.143 | 30.5305 | -0.62312 | 3 | 2 |
70,645 | 2.47472 | 1.57983 | 1.14886 | 1.9754 | 80.67 | -0.2499 | 0.0527 | 0.3026 | 1,117.5115 | 0.158366 | -385.862785 | -385.854183 | -385.853239 | -385.895666 | 33.41 | CC12OC1CCC2C#C | C#CC1CCC2OC12C | false | CCC1CCC2CC12C | C1CC2OC2C1 | 122.167 | 34.835 | 1.1871 | 1 | 0 |
64,560 | 3.04265 | 1.597 | 1.31083 | 2.1538 | 73.66 | -0.2343 | -0.0425 | 0.1917 | 984.5647 | 0.136192 | -421.797643 | -421.790372 | -421.789428 | -421.8291 | 29.552 | OC1(C=O)C2CC1C=C2 | O=CC1(O)C2C=CC1C2 | false | CCC1(C)C2CCC1C2 | C1=CC2CC1C2 | 124.139 | 31.7508 | 0.1223 | 2 | 1 |
56,482 | 2.77649 | 1.04596 | 0.8381 | 1.8267 | 66.83 | -0.2781 | -0.042 | 0.2361 | 1,332.2649 | 0.097499 | -473.803064 | -473.793635 | -473.792691 | -473.838333 | 32.43 | OC(C#C)C(=O)OC=N | C#CC(O)C(=O)OC=N | false | CCCC(C)C(C)CC | 127.099 | 29.7155 | -0.86923 | 4 | 2 | |
3,182 | 4.29399 | 2.38117 | 1.9189 | 0.9863 | 67.74 | -0.2185 | 0.0929 | 0.3114 | 748.7238 | 0.159426 | -289.794194 | -289.786894 | -289.78595 | -289.825221 | 28.063 | CC1(CC1)N1CC1 | CC1(N2CC2)CC1 | false | CC1(C2CC2)CC1 | C1CC1N1CC1 | 97.161 | 29.212 | 0.8545 | 1 | 0 |
57,970 | 3.0221 | 1.03317 | 0.88517 | 2.5592 | 81.79 | -0.2322 | 0.0269 | 0.2591 | 1,406.1136 | 0.1816 | -420.396738 | -420.386541 | -420.385596 | -420.432707 | 35.922 | CN(C)C(=O)CN1CC1 | CN(C)C(=O)CN1CC1 | true | CC(C)C(C)CC1CC1 | C1CN1 | 128.175 | 35.134 | -0.6098 | 2 | 0 |
81,870 | 2.75993 | 1.47822 | 1.11579 | 1.8937 | 78.81 | -0.2252 | -0.023 | 0.2022 | 1,148.4861 | 0.169987 | -403.163477 | -403.154672 | -403.153727 | -403.196601 | 33.889 | CC1N2CC2(C)CC1=O | CC1C(=O)CC2(C)CN12 | false | CC1CC2(C)CC2C1C | O=C1CC2CN2C1 | 125.171 | 34.197 | 0.422 | 2 | 0 |
4,138 | 3.38737 | 1.83485 | 1.46869 | 0.1178 | 69.86 | -0.2288 | 0.0229 | 0.2517 | 889.2568 | 0.12976 | -379.788573 | -379.781153 | -379.780209 | -379.820041 | 28.336 | CN1C2CC1C2=NO | CN1C2CC1C2=NO | true | CCC1C2CC1C2C | N=C1C2CC1N2 | 112.132 | 29.1775 | -0.0971 | 3 | 1 |
2,583 | 2.9447 | 2.67343 | 1.68194 | 0.7085 | 70.34 | -0.24 | 0.0559 | 0.2959 | 807.1004 | 0.146707 | -272.54406 | -272.536182 | -272.535238 | -272.575648 | 29.53 | CCC1(CC1)C#C | C#CC1(CC)CC1 | false | CCC1(CC)CC1 | C1CC1 | 94.157 | 30.791 | 1.8098 | 0 | 0 |
60,636 | 2.81811 | 1.11189 | 0.85082 | 2.8925 | 79.5 | -0.2598 | -0.025 | 0.2348 | 1,384.6088 | 0.180789 | -424.237492 | -424.227714 | -424.226769 | -424.272951 | 35.701 | CC(=O)C(O)C1CCC1 | CC(=O)C(O)C1CCC1 | true | CC(C)C(C)C1CCC1 | C1CCC1 | 128.171 | 34.0288 | 0.7364 | 2 | 1 |
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