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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
126,155 | 3.7427 | 0.90943 | 0.88286 | 3.9293 | 76.91 | -0.296 | -0.0401 | 0.2559 | 1,407.1355 | 0.158582 | -419.180845 | -419.171741 | -419.170797 | -419.215804 | 32.663 | CCC(C)C1=NON=C1 | CCC(C)c1cnon1 | false | CCC(C)C1CCCC1 | c1cnon1 | 126.159 | 33.004 | 1.5831 | 3 | 0 |
22,053 | 4.41058 | 0.63121 | 0.55597 | 3.2861 | 87.38 | -0.2513 | -0.0748 | 0.1766 | 1,903.8433 | 0.119895 | -437.839278 | -437.828785 | -437.82784 | -437.876946 | 35.057 | CC(=O)C#CC(C)=NO | CC(=O)C#CC(C)=NO | true | CCC(C)CCC(C)C | 125.127 | 33.3525 | 0.4289 | 3 | 1 | |
8,694 | 2.70647 | 1.63844 | 1.30781 | 2.7578 | 64.17 | -0.2478 | 0.0227 | 0.2705 | 992.3687 | 0.142289 | -397.171695 | -397.162418 | -397.161473 | -397.205164 | 33.559 | NCC(N)(CO)C#N | N#CC(N)(CN)CO | false | CCC(C)(CC)CC | 115.136 | 28.6716 | -1.84152 | 4 | 3 | |
58,570 | 2.14639 | 1.48978 | 1.21843 | 3.4384 | 73.73 | -0.2479 | 0.053 | 0.301 | 1,149.0356 | 0.180918 | -461.352986 | -461.343336 | -461.342392 | -461.38685 | 37.527 | CC(O)C1(O)CCC1O | CC(O)C1(O)CCC1O | true | CC(C)C1(C)CCC1C | C1CCC1 | 132.159 | 31.8714 | -0.747 | 3 | 3 |
14,262 | 3.12535 | 2.61307 | 1.8219 | 0.5618 | 77.88 | -0.2065 | -0.0272 | 0.1793 | 787.253 | 0.157772 | -310.667633 | -310.661457 | -310.660513 | -310.697439 | 25.934 | C1C2CC1C=CC=C2 | C1=CC2CC(C=C1)C2 | false | C1CCC2CC(C1)C2 | C1=CC2CC(C=C1)C2 | 106.168 | 34.494 | 2.1386 | 0 | 0 |
65,875 | 2.89346 | 1.28111 | 1.19875 | 4.2386 | 61.53 | -0.2789 | -0.0573 | 0.2216 | 1,073.7314 | 0.110947 | -494.961127 | -494.95282 | -494.951876 | -494.994749 | 29.431 | CC1(COC(=O)O1)C=O | CC1(C=O)COC(=O)O1 | false | CCC1(C)CCC(C)C1 | O=C1OCCO1 | 130.099 | 26.902 | 0.1108 | 4 | 0 |
104,560 | 2.583 | 1.20978 | 0.98162 | 2.9728 | 75.27 | -0.2492 | -0.0282 | 0.2211 | 1,219.5858 | 0.132699 | -421.794423 | -421.785268 | -421.784324 | -421.828641 | 34.171 | OCC1(CC(=O)C1)C#C | C#CC1(CO)CC(=O)C1 | false | CCC1(CC)CC(C)C1 | O=C1CCC1 | 124.139 | 32.5928 | -0.0388 | 2 | 1 |
104,550 | 2.4478 | 1.31259 | 1.03784 | 4.0535 | 74.91 | -0.2734 | 0.006 | 0.2794 | 1,197.8176 | 0.13333 | -421.825853 | -421.816837 | -421.815892 | -421.859678 | 33.401 | CCC1(CC(=O)O1)C#C | C#CC1(CC)CC(=O)O1 | false | CCC1(CC)CC(C)C1 | O=C1CCO1 | 124.139 | 32.564 | 0.7153 | 2 | 0 |
8,223 | 5.25471 | 1.16856 | 1.05283 | 1.8377 | 68.98 | -0.2649 | 0.0183 | 0.2832 | 1,162.4577 | 0.152727 | -384.973422 | -384.964856 | -384.963912 | -385.007973 | 30.014 | CC(=O)OC1CCC1 | CC(=O)OC1CCC1 | true | CC(C)CC1CCC1 | C1CCC1 | 114.144 | 29.405 | 1.102 | 2 | 0 |
58,778 | 2.45805 | 1.4281 | 1.06501 | 1.7162 | 86.05 | -0.2363 | 0.0849 | 0.3211 | 1,254.0125 | 0.203656 | -388.276394 | -388.266482 | -388.265538 | -388.310696 | 37.948 | CC(C)C12CCC1(C)O2 | CC(C)C12CCC1(C)O2 | true | CC(C)C12CCC1(C)C2 | C1CC2OC12 | 126.199 | 36.293 | 1.9639 | 1 | 0 |
41,611 | 3.82452 | 1.20743 | 1.10304 | 1.5302 | 81.75 | -0.2471 | 0.0862 | 0.3332 | 1,179.3778 | 0.184833 | -387.061258 | -387.053502 | -387.052558 | -387.093915 | 30.723 | C1CC2C1C21CCOC1 | C1CC2(CO1)C1CCC12 | false | C1CCC2(C1)C1CCC12 | C1CC2(CO1)C1CCC12 | 124.183 | 34.083 | 1.4329 | 1 | 0 |
35,228 | 3.06025 | 1.2147 | 1.05614 | 1.3082 | 82.64 | -0.2246 | 0.0487 | 0.2733 | 1,203.2999 | 0.158979 | -385.85188 | -385.84337 | -385.842425 | -385.885413 | 32.721 | C#CC1CC11CCCO1 | C#CC1CC12CCCO2 | false | CCC1CC12CCCC2 | C1COC2(C1)CC2 | 122.167 | 34.857 | 1.1887 | 1 | 0 |
123,306 | 2.00708 | 1.90575 | 0.97755 | 2.5085 | 81.84 | -0.2291 | -0.0155 | 0.2135 | 1,112.8641 | 0.089196 | -378.428884 | -378.421086 | -378.420142 | -378.461179 | 29.559 | C#CC1=CNN=C1C#C | C#Cc1c[nH]nc1C#C | false | CCC1CCCC1CC | c1cn[nH]c1 | 116.123 | 34.4577 | 0.3723 | 1 | 1 |
88,859 | 3.32054 | 1.09003 | 0.96896 | 1.6327 | 85.99 | -0.2411 | 0.0852 | 0.3263 | 1,344.9003 | 0.206992 | -388.289713 | -388.280556 | -388.279612 | -388.324324 | 34.632 | CC1CC1C1CCCO1 | CC1CC1C1CCCO1 | true | CC1CC1C1CCCC1 | C1COC(C2CC2)C1 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
32,895 | 5.03465 | 0.73756 | 0.68258 | 2.7082 | 83.78 | -0.1995 | 0.0449 | 0.2443 | 1,675.9396 | 0.171087 | -403.178493 | -403.168772 | -403.167827 | -403.214207 | 34.651 | CN1C=CC(CCO)=C1 | Cn1ccc(CCO)c1 | false | CCCC1CCC(C)C1 | c1cc[nH]c1 | 125.171 | 36.2028 | 0.5599 | 2 | 1 |
58,018 | 1.85048 | 1.44325 | 0.9419 | 2.1711 | 85.18 | -0.2428 | -0.0209 | 0.2219 | 1,341.9115 | 0.177841 | -387.086318 | -387.075266 | -387.074322 | -387.122579 | 39.806 | CC(C)C(C#C)C(C)=O | C#CC(C(C)=O)C(C)C | false | CCC(C(C)C)C(C)C | 124.183 | 37.842 | 1.4808 | 1 | 0 | |
132,402 | 2.06605 | 1.83771 | 0.9726 | 3.3397 | 59.5 | -0.2571 | -0.0218 | 0.2354 | 1,066.0252 | 0.07906 | -513.995877 | -513.989175 | -513.98823 | -514.027141 | 25.809 | OC1=NC(O)=NC(F)=C1 | Oc1cc(F)nc(O)n1 | false | CC1CC(C)CC(C)C1 | c1cncnc1 | 130.078 | 25.3196 | 0.0269 | 4 | 2 |
61,444 | 3.22067 | 0.92106 | 0.82622 | 1.4271 | 71.92 | -0.2493 | -0.0187 | 0.2306 | 1,448.5037 | 0.156263 | -460.159223 | -460.149407 | -460.148463 | -460.195052 | 34.99 | CC(=O)CC(O)C1CO1 | CC(=O)CC(O)C1CO1 | true | CC(C)CC(C)C1CC1 | C1CO1 | 130.143 | 31.0448 | -0.2748 | 3 | 1 |
49,007 | 3.09581 | 1.39189 | 1.12748 | 2.2122 | 66.15 | -0.2736 | -0.0563 | 0.2172 | 1,055.6479 | 0.111729 | -457.78093 | -457.773276 | -457.772332 | -457.813541 | 28.073 | O=CC12CCC1C(=O)O2 | O=CC12CCC1C(=O)O2 | true | CCC12CCC1C(C)C2 | O=C1OC2CCC12 | 126.111 | 27.611 | -0.1091 | 3 | 0 |
132,195 | 2.00837 | 1.85598 | 0.97039 | 4.3268 | 63.32 | -0.2572 | -0.0457 | 0.2115 | 1,102.5769 | 0.087986 | -497.906703 | -497.899099 | -497.898155 | -497.939331 | 27.411 | CC1=NC(=O)C=C(F)O1 | Cc1nc(=O)cc(F)o1 | false | CC1CC(C)CC(C)C1 | O=c1ccocn1 | 129.09 | 27.468 | 0.48232 | 3 | 0 |
71,563 | 3.1044 | 1.66664 | 1.49924 | 2.477 | 75.18 | -0.2201 | -0.0121 | 0.208 | 948.21 | 0.148918 | -401.91651 | -401.909375 | -401.908431 | -401.947669 | 29.05 | CC12CC3N1CC2C3=O | CC12CC3C(=O)C1CN32 | false | CC1C2CC3(C)C1CC23 | O=C1C2CN3C1CC23 | 123.155 | 32.013 | 0.0319 | 2 | 0 |
38,823 | 3.15266 | 1.82115 | 1.28978 | 1.119 | 72.32 | -0.2174 | 0.017 | 0.2344 | 955.8173 | 0.138873 | -417.959501 | -417.95268 | -417.951736 | -417.990804 | 27.313 | C1C2NC3CN=COC123 | C1=NCC2NC3CC23O1 | false | C1CCC23CC2CC3C1 | C1=NCC2NC3CC23O1 | 124.143 | 32.5037 | -0.4722 | 3 | 1 |
103,129 | 2.27443 | 1.1009 | 1.03358 | 3.6927 | 73.95 | -0.2421 | -0.0223 | 0.2197 | 1,292.841 | 0.155537 | -460.14997 | -460.139776 | -460.138832 | -460.185161 | 36.963 | CCC1(O)C(O)C1C=O | CCC1(O)C(O)C1C=O | true | CCC1C(C)C1(C)CC | C1CC1 | 130.143 | 30.8016 | -0.6829 | 3 | 2 |
93,845 | 2.14704 | 1.56002 | 1.15926 | 2.6162 | 80.56 | -0.2561 | 0.0668 | 0.323 | 1,176.4397 | 0.204705 | -425.440864 | -425.430619 | -425.429675 | -425.47515 | 39.201 | CC1(C)C(O)CCC1O | CC1(C)C(O)CCC1O | true | CC1CCC(C)C1(C)C | C1CCCC1 | 130.187 | 35.0286 | 0.5282 | 2 | 2 |
96,643 | 2.23315 | 1.2908 | 0.88876 | 2.8302 | 79.38 | -0.2548 | -0.0234 | 0.2314 | 1,322.9266 | 0.145576 | -435.293169 | -435.283067 | -435.282123 | -435.328869 | 34.795 | CN=C(C)N(C=N)C=O | CN=C(C)N(C=N)C=O | true | CCC(C)C(CC)CC | 127.147 | 35.7197 | 0.10007 | 3 | 1 | |
38,785 | 2.86786 | 1.95079 | 1.63125 | 1.374 | 76.63 | -0.2231 | 0.0738 | 0.2969 | 902.2704 | 0.162693 | -385.837455 | -385.831031 | -385.830087 | -385.867807 | 27.856 | C1C2OC3CC4C(C12)C34 | C1C2OC3CC4C3C4C12 | false | C1C2CC2C2C3CC1C32 | C1C2OC3CC4C3C4C12 | 122.167 | 31.855 | 1.0396 | 1 | 0 |
33,511 | 2.70468 | 1.18984 | 0.92647 | 5.6457 | 76.72 | -0.2717 | 0.0354 | 0.3072 | 1,281.6355 | 0.146956 | -401.92506 | -401.916257 | -401.915313 | -401.959466 | 32.092 | N#CC1(CC2CO2)CC1 | N#CC1(CC2CO2)CC1 | true | CCC1(CC2CC2)CC1 | C1CC1CC1CO1 | 123.155 | 31.637 | 1.07908 | 2 | 0 |
110,921 | 2.07342 | 1.81411 | 1.17091 | 4.2156 | 75.37 | -0.2427 | -0.0378 | 0.2049 | 1,086.2889 | 0.159459 | -422.997032 | -422.988722 | -422.987778 | -423.029875 | 31.829 | OCC1C2CC(C=O)C12 | O=CC1CC2C(CO)C12 | false | CCC1CC2C(CC)C12 | C1CC2CC12 | 126.155 | 31.7268 | 0.0597 | 2 | 1 |
84,909 | 2.7156 | 1.32181 | 1.04008 | 2.1368 | 73.73 | -0.2493 | -0.0371 | 0.2122 | 1,161.5922 | 0.14788 | -439.104508 | -439.095944 | -439.094999 | -439.138264 | 31.189 | CC1N=COCC1C=O | CC1N=COCC1C=O | true | CCC1CCCCC1C | C1=NCCCO1 | 127.143 | 33.46 | 0.2485 | 3 | 0 |
132,826 | 2.9847 | 1.56484 | 1.02661 | 5.8897 | 71.19 | -0.2792 | -0.0759 | 0.2034 | 1,036.4383 | 0.079092 | -439.699047 | -439.692306 | -439.691361 | -439.730498 | 25.028 | FC1=CC=CN=C1C#N | N#Cc1ncccc1F | false | CCC1CCCCC1C | c1ccncc1 | 122.102 | 28.91 | 1.09238 | 2 | 0 |
89,068 | 3.04959 | 1.04283 | 0.89364 | 1.2634 | 82.93 | -0.2259 | 0.0804 | 0.3063 | 1,392.6771 | 0.192872 | -404.281382 | -404.271823 | -404.270879 | -404.316365 | 35.688 | CN1CC1COC1CC1 | CN1CC1COC1CC1 | true | CC1CC1CCC1CC1 | C1NC1COC1CC1 | 127.187 | 35.392 | 0.4794 | 2 | 0 |
67,106 | 2.64708 | 2.07297 | 1.75163 | 1.0328 | 74.89 | -0.2349 | 0.0815 | 0.3164 | 877.3777 | 0.148332 | -401.827476 | -401.820549 | -401.819605 | -401.858355 | 28.456 | CC12C3COC11CN2C31 | CC12C3COC14CN2C34 | false | CC12C3CCC14CC2C34 | C1OC23CN4C2C1C43 | 123.155 | 31.072 | -0.1583 | 2 | 0 |
70,510 | 2.38023 | 1.92213 | 1.23886 | 5.2925 | 79.19 | -0.2072 | -0.022 | 0.1852 | 1,025.1712 | 0.149074 | -401.979015 | -401.970995 | -401.970051 | -402.011133 | 31.516 | CC12CC1NC=CC2=O | CC12CC1NC=CC2=O | true | CC1CCCC2CC12C | O=C1C=CNC2CC12 | 123.155 | 33.7947 | 0.451 | 2 | 1 |
75,964 | 2.1447 | 1.95764 | 1.064 | 2.5432 | 77.38 | -0.2318 | -0.0045 | 0.2273 | 1,107.4636 | 0.149675 | -435.2822 | -435.273642 | -435.272697 | -435.3166 | 31.244 | CN1C(=N)COCC1=N | CN1C(=N)COCC1=N | true | CC1CCCC(C)C1C | N=C1COCC(=N)N1 | 127.147 | 34.0354 | -0.09706 | 3 | 2 |
62,329 | 4.21766 | 1.30982 | 1.16404 | 4.0261 | 74.84 | -0.2271 | 0.0342 | 0.2613 | 1,049.0072 | 0.122987 | -400.611533 | -400.60408 | -400.603136 | -400.643007 | 30.535 | OC1(C#C)C2C3NC3C12 | C#CC1(O)C2C3NC3C21 | false | CCC1(C)C2C3CC3C21 | C1C2C1C1NC21 | 121.139 | 31.4745 | -1.0493 | 2 | 2 |
73,173 | 2.47636 | 1.49328 | 1.35047 | 5.7207 | 72.49 | -0.2419 | 0.0019 | 0.2438 | 1,039.419 | 0.135857 | -417.969699 | -417.96149 | -417.960546 | -418.002513 | 30.79 | CC12NCC1OC2C#N | CC12NCC1OC2C#N | true | CCC1CC2CCC12C | C1OC2CNC12 | 124.143 | 30.6817 | -0.36072 | 3 | 1 |
41,094 | 3.03996 | 1.95534 | 1.78464 | 1.7003 | 73.77 | -0.2069 | 0.0471 | 0.254 | 855.9568 | 0.14957 | -401.820204 | -401.813805 | -401.81286 | -401.850454 | 27.234 | C1C2CC34CN1C23CO4 | C1C2CC34CN1C23CO4 | true | C1C2CC34CCC23C1C4 | C1C2CC34CN1C23CO4 | 123.155 | 31.094 | -0.1567 | 2 | 0 |
35,924 | 3.10446 | 1.42449 | 1.0907 | 5.788 | 72.58 | -0.2631 | 0.0174 | 0.2805 | 1,093.6394 | 0.138374 | -417.99046 | -417.982926 | -417.981981 | -418.022663 | 28.874 | N#CC1OCCC2NC12 | N#CC1OCCC2NC21 | false | CCC1CCCC2CC12 | C1CC2NC2CO1 | 124.143 | 30.6817 | -0.36072 | 3 | 1 |
51,981 | 3.41046 | 0.83489 | 0.72482 | 1.8953 | 65.51 | -0.2664 | -0.0381 | 0.2283 | 1,487.6578 | 0.11171 | -491.128051 | -491.118988 | -491.118044 | -491.163627 | 30.634 | N=C(COC=O)NC=O | N=C(COC=O)NC=O | true | CCCCC(C)CCC | 130.103 | 28.9424 | -1.11733 | 4 | 2 | |
124,723 | 1.93266 | 1.22665 | 0.75685 | 1.6178 | 79.83 | -0.2491 | -0.0956 | 0.1535 | 1,472.9341 | 0.131314 | -455.124969 | -455.11413 | -455.113185 | -455.161791 | 36.611 | CC([NH3+])C1=C([O-])C=NO1 | CC([NH3+])c1oncc1[O-] | false | CC(C)C1CCCC1C | c1cnoc1 | 128.131 | 27.2521 | -0.9489 | 3 | 1 |
115,413 | 2.68609 | 1.10157 | 0.86193 | 1.5318 | 84.84 | -0.2506 | 0.0372 | 0.2878 | 1,412.2726 | 0.181571 | -387.070964 | -387.061323 | -387.060379 | -387.107019 | 35.52 | CCC1CCC(O1)C#C | C#CC1CCC(CC)O1 | false | CCC1CCC(CC)C1 | C1CCOC1 | 124.183 | 37.019 | 1.5772 | 1 | 0 |
65,752 | 2.57606 | 1.2622 | 1.11399 | 3.6265 | 71.57 | -0.2493 | 0.0117 | 0.2611 | 1,162.9716 | 0.134836 | -455.160555 | -455.151428 | -455.150484 | -455.19471 | 32.686 | CC1(CNC1=O)OC=N | CC1(OC=N)CNC1=O | false | CCCC1(C)CCC1C | O=C1CCN1 | 128.131 | 31.2834 | -0.50143 | 3 | 2 |
61,534 | 3.51455 | 0.9296 | 0.86328 | 2.1451 | 77.75 | -0.2529 | 0.0217 | 0.2746 | 1,393.179 | 0.156481 | -422.967752 | -422.95805 | -422.957105 | -423.00235 | 36.755 | OC(CC1(O)CC1)C#C | C#CC(O)CC1(O)CC1 | false | CCC(C)CC1(C)CC1 | C1CC1 | 126.155 | 33.6406 | -0.1045 | 2 | 2 |
551 | 9.7394 | 2.33341 | 2.0649 | 0.7819 | 59.52 | -0.2544 | 0.0501 | 0.3045 | 624.2663 | 0.119752 | -233.25376 | -233.247695 | -233.24675 | -233.283102 | 22.582 | C#CC1CCC1 | C#CC1CCC1 | true | CCC1CCC1 | C1CCC1 | 80.13 | 26.174 | 1.4197 | 0 | 0 |
86,064 | 2.51252 | 1.28137 | 0.95827 | 3.6638 | 81.56 | -0.2575 | -0.0402 | 0.2173 | 1,242.5202 | 0.147502 | -401.990964 | -401.98204 | -401.981096 | -402.024618 | 33.1 | CC1=C(CC(O)C1)C#N | CC1=C(C#N)CC(O)C1 | false | CCC1CC(C)CC1C | C1=CCCC1 | 123.155 | 33.5538 | 0.98118 | 2 | 1 |
45,672 | 3.1637 | 1.70594 | 1.12363 | 3.5151 | 79.15 | -0.1974 | -0.0067 | 0.1907 | 1,029.0614 | 0.126375 | -400.806821 | -400.799862 | -400.798918 | -400.838187 | 27.418 | O=C1CC=C2CC=CN12 | O=C1CC=C2CC=CN12 | true | CC1CCC2CCCC12 | O=C1CC=C2CC=CN12 | 121.139 | 33.303 | 1.02 | 1 | 0 |
34,451 | 3.54385 | 1.48347 | 1.24354 | 2.0151 | 81.88 | -0.233 | 0.0374 | 0.2704 | 1,035.0087 | 0.149091 | -364.750414 | -364.743108 | -364.742164 | -364.781812 | 29.813 | C#CC12CCC3CC1N23 | C#CC12CCC3CC1N32 | false | CCC12CCC3CC1C32 | C1CC2C3CC1N23 | 119.167 | 34.83 | 0.6087 | 1 | 0 |
128,227 | 2.70174 | 1.52331 | 0.98011 | 4.7635 | 77.98 | -0.2338 | -0.0651 | 0.1686 | 1,136.6296 | 0.111913 | -450.095186 | -450.086631 | -450.085687 | -450.128689 | 30.593 | CNC1=CN=NOC1=N | CNc1cnnoc1=N | false | CCC1CCCCC1C | N=c1ccnno1 | 126.119 | 29.6994 | -0.40923 | 5 | 2 |
113,243 | 4.76037 | 0.77835 | 0.75105 | 0.918 | 85.57 | -0.2483 | 0.0434 | 0.2917 | 1,599.7219 | 0.179273 | -387.047885 | -387.037504 | -387.03656 | -387.083402 | 38.578 | CCC1CC1(O)CC#C | C#CCC1(O)CC1CC | false | CCCC1(C)CC1CC | C1CC1 | 124.183 | 36.7978 | 1.1707 | 1 | 1 |
54,965 | 3.27744 | 1.07431 | 0.95781 | 5.9561 | 73.18 | -0.2495 | 0.007 | 0.2565 | 1,231.6495 | 0.123493 | -437.872245 | -437.863611 | -437.862667 | -437.905522 | 32.696 | [NH3+]C1(CC1C([O-])=O)C#C | C#CC1([NH3+])CC1C(=O)[O-] | false | CCC1(C)CC1C(C)C | C1CC1 | 125.127 | 27.5661 | -2.6299 | 2 | 1 |
25,137 | 3.84633 | 1.23373 | 0.93411 | 4.0447 | 73.36 | -0.2648 | -0.1004 | 0.1644 | 1,128.3476 | 0.079201 | -431.707055 | -431.700046 | -431.699101 | -431.7389 | 25.623 | N=C1OC=NC(=C1)C#N | N#Cc1cc(=N)ocn1 | false | CCC1CCCC(C)C1 | N=c1ccnco1 | 121.099 | 27.0727 | 0.02575 | 4 | 1 |
76,011 | 2.5567 | 1.25008 | 1.07114 | 4.0197 | 77.83 | -0.2685 | -0.0024 | 0.2661 | 1,171.2987 | 0.121043 | -400.712724 | -400.703085 | -400.702141 | -400.747017 | 34.774 | CC1C(C#C)C1(O)C#N | C#CC1C(C)C1(O)C#N | false | CCC1C(C)C1(C)CC | C1CC1 | 121.139 | 32.0498 | 0.14018 | 2 | 1 |
121,001 | 5.00852 | 0.68876 | 0.62881 | 1.1796 | 88.71 | -0.2254 | 0.0342 | 0.2597 | 1,818.5806 | 0.205477 | -388.309215 | -388.29918 | -388.298236 | -388.344579 | 37.006 | CC1=CCC(CCO)C1 | CC1=CCC(CCO)C1 | true | CCCC1CCC(C)C1 | C1=CCCC1 | 126.199 | 38.1838 | 1.7251 | 1 | 1 |
108,277 | 2.78995 | 1.32485 | 1.05615 | 3.9401 | 79.33 | -0.2392 | 0.0299 | 0.2691 | 1,204.8314 | 0.171281 | -403.167086 | -403.158417 | -403.157473 | -403.200434 | 33.181 | CCC12CCC1C(=O)N2 | CCC12CCC1C(=O)N2 | true | CCC12CCC1C(C)C2 | O=C1NC2CCC12 | 125.171 | 33.8887 | 0.675 | 1 | 1 |
118,273 | 2.58224 | 0.78198 | 0.67927 | 3.6938 | 80.78 | -0.2438 | 0.0289 | 0.2727 | 1,693.3574 | 0.181787 | -420.401448 | -420.39101 | -420.390065 | -420.43812 | 36.917 | CN(CCO)CCC#N | CN(CCO)CCC#N | true | CCCCC(C)CCC | 128.175 | 34.8128 | -0.17582 | 3 | 1 | |
53,742 | 4.72333 | 0.65529 | 0.61319 | 4.5443 | 81.56 | -0.2575 | -0.0518 | 0.2056 | 1,815.0488 | 0.133589 | -421.790776 | -421.781159 | -421.780214 | -421.827872 | 32.3 | CC(=O)C#CC1CCO1 | CC(=O)C#CC1CCO1 | true | CC(C)CCC1CCC1 | C1COC1 | 124.139 | 32.814 | 0.3677 | 2 | 0 |
28,098 | 4.88908 | 1.1971 | 0.97316 | 1.3456 | 89.38 | -0.1699 | 0.0065 | 0.1763 | 1,205.6753 | 0.149914 | -364.864081 | -364.856414 | -364.855469 | -364.895856 | 30.398 | CC1=CC2=C(C1)C=CN2 | CC1=Cc2[nH]ccc2C1 | false | CC1CC2CCCC2C1 | C1=Cc2[nH]ccc2C1 | 119.167 | 38.1477 | 1.9741 | 0 | 1 |
78,284 | 2.26905 | 1.71362 | 1.58669 | 2.5767 | 74.68 | -0.2362 | 0.0632 | 0.2994 | 984.5705 | 0.158274 | -422.975621 | -422.96703 | -422.966086 | -423.008084 | 33.93 | CC12CC1(O)C1C(O)C21 | CC12CC1(O)C1C(O)C12 | false | CC1C2C1C1(C)CC21C | C1C2C1C1CC21 | 126.155 | 30.6606 | -0.252 | 2 | 2 |
101,270 | 2.56457 | 0.96323 | 0.85837 | 1.5316 | 89 | -0.2442 | 0.0369 | 0.2811 | 1,492.9876 | 0.192021 | -367.160446 | -367.150002 | -367.149058 | -367.196142 | 38.618 | CCC(C)C1NC1C#C | C#CC1NC1C(C)CC | false | CCC(C)C1CC1CC | C1CN1 | 123.199 | 38.9997 | 1.0061 | 1 | 1 |
58,692 | 2.15797 | 1.27423 | 0.97167 | 2.6138 | 78.74 | -0.2484 | -0.0244 | 0.224 | 1,293.1317 | 0.179612 | -424.221651 | -424.211461 | -424.210517 | -424.257364 | 37.356 | CC(O)C1(CC=O)CC1 | CC(O)C1(CC=O)CC1 | true | CCCC1(C(C)C)CC1 | C1CC1 | 128.171 | 34.0288 | 0.7364 | 2 | 1 |
13,626 | 3.63828 | 1.17732 | 1.01858 | 1.4249 | 78.67 | -0.2552 | 0.0753 | 0.3305 | 1,264.5116 | 0.198577 | -350.198775 | -350.188878 | -350.187933 | -350.233456 | 36.151 | CCC(O)C1CC1C | CCC(O)C1CC1C | true | CCC(C)C1CC1C | C1CC1 | 114.188 | 33.5688 | 1.4133 | 1 | 1 |
64,585 | 3.44813 | 1.11438 | 1.09819 | 3.3915 | 83.49 | -0.2434 | -0.0116 | 0.2318 | 1,219.9215 | 0.18303 | -387.111269 | -387.102284 | -387.10134 | -387.145626 | 33.416 | CC1(C=O)C2CCCC12 | CC1(C=O)C2CCCC21 | false | CCC1(C)C2CCCC21 | C1CC2CC2C1 | 124.183 | 35.002 | 1.6215 | 1 | 0 |
111,730 | 2.85643 | 1.17419 | 0.95483 | 2.8751 | 70.72 | -0.2673 | 0.0024 | 0.2697 | 1,214.102 | 0.124095 | -437.841905 | -437.833513 | -437.832569 | -437.87557 | 30.497 | OCC1C2OCC12C#N | N#CC12COC1C2CO | false | CCC1C2CCC12CC | C1OC2CC12 | 125.127 | 28.3618 | -0.48272 | 3 | 1 |
78,050 | 3.02439 | 1.15639 | 1.08779 | 2.6207 | 71.64 | -0.2451 | 0.0597 | 0.3048 | 1,193.0827 | 0.157289 | -460.117382 | -460.108272 | -460.107328 | -460.15047 | 35.501 | CC1(O)C2C1C(O)C2O | CC1(O)C2C(O)C(O)C21 | false | CC1C(C)C2C1C2(C)C | C1CC2CC12 | 130.143 | 29.6174 | -1.2812 | 3 | 3 |
97,763 | 6.63574 | 0.56654 | 0.55578 | 1.899 | 82.65 | -0.2494 | 0.0236 | 0.2729 | 2,016.8781 | 0.157263 | -422.973683 | -422.963627 | -422.962683 | -423.010986 | 34.893 | CC1CC(O1)C#CCO | CC1CC(C#CCO)O1 | false | CCCCC1CC(C)C1 | C1COC1 | 126.155 | 33.8138 | 0.1595 | 2 | 1 |
17,854 | 5.19619 | 1.63054 | 1.53385 | 1.4221 | 64.31 | -0.2155 | 0.0578 | 0.2734 | 858.9989 | 0.130705 | -383.66041 | -383.653681 | -383.652736 | -383.691569 | 25.465 | C1CC2(O1)C1COC21 | C1CC2(O1)C1COC12 | false | C1CC2(C1)C1CCC12 | C1CC2(O1)C1COC12 | 112.128 | 26.53 | 0.1741 | 2 | 0 |
53,829 | 3.89364 | 0.86631 | 0.75476 | 1.421 | 77.15 | -0.239 | -0.0602 | 0.1788 | 1,525.9748 | 0.145575 | -439.12178 | -439.112042 | -439.111098 | -439.158591 | 34.012 | CC(=O)C(=O)NC1CC1 | CC(=O)C(=O)NC1CC1 | true | CC(C)C(C)CC1CC1 | C1CC1 | 127.143 | 31.8457 | -0.146 | 2 | 1 |
131,745 | 4.69519 | 0.93884 | 0.79429 | 5.3348 | 69.31 | -0.2836 | -0.0696 | 0.214 | 1,327.5836 | 0.089196 | -452.738893 | -452.730898 | -452.729954 | -452.772429 | 27.872 | OCC1=NOC(=C1)C#N | N#Cc1cc(CO)no1 | false | CCC1CCC(CC)C1 | c1cnoc1 | 124.099 | 27.1408 | 0.03858 | 4 | 1 |
35,664 | 4.31722 | 0.89003 | 0.77703 | 0.501 | 88.39 | -0.2538 | 0.0458 | 0.2996 | 1,453.1153 | 0.158524 | -348.704176 | -348.695069 | -348.694124 | -348.739355 | 34.529 | C#CC1CCC(C1)C#C | C#CC1CCC(C#C)C1 | false | CCC1CCC(CC)C1 | C1CCCC1 | 118.179 | 38.497 | 1.6691 | 0 | 0 |
88,654 | 3.32108 | 1.15562 | 1.0312 | 3.985 | 68.39 | -0.2435 | -0.0014 | 0.2421 | 1,176.485 | 0.13563 | -458.968385 | -458.960309 | -458.959364 | -459.001527 | 30.625 | OC1CC1C1CC(=O)O1 | O=C1CC(C2CC2O)O1 | false | CC1CC(C2CC2C)C1 | O=C1CC(C2CC2)O1 | 128.127 | 28.6108 | -0.3173 | 3 | 1 |
28,832 | 3.10031 | 1.48712 | 1.15489 | 6.3174 | 79.84 | -0.2298 | -0.0688 | 0.161 | 1,044.6011 | 0.114923 | -413.002618 | -412.995107 | -412.994163 | -413.03446 | 29.125 | NC1=CC=NC(=N)N=C1 | N=c1nccc(N)cn1 | false | CC1CCCC(C)CC1 | N=c1nccccn1 | 122.131 | 32.2991 | -0.46173 | 4 | 2 |
34,634 | 2.98043 | 1.36133 | 1.00435 | 1.0199 | 90.68 | -0.22 | -0.0137 | 0.2063 | 1,197.2646 | 0.160339 | -348.729502 | -348.72141 | -348.720466 | -348.76198 | 32.128 | C#CC1=CCCC2CC12 | C#CC1=CCCC2CC12 | true | CCC1CCCC2CC12 | C1=CC2CC2CC1 | 118.179 | 37.747 | 1.9759 | 0 | 0 |
81,583 | 3.24308 | 1.21612 | 1.03872 | 1.466 | 83.12 | -0.2606 | 0.0967 | 0.3573 | 1,236.9383 | 0.183038 | -387.010282 | -387.002003 | -387.001059 | -387.043562 | 32.161 | CC1C2CC1C2C1CO1 | CC1C2CC1C2C1CO1 | true | CC1C2CC1C2C1CC1 | C1C2CC1C2C1CO1 | 124.183 | 33.991 | 1.2872 | 1 | 0 |
21,679 | 5.81676 | 1.69007 | 1.31139 | 4.5473 | 56.46 | -0.249 | -0.1017 | 0.1474 | 833.8634 | 0.072729 | -430.71364 | -430.707162 | -430.706217 | -430.744343 | 23.949 | NC1=NOC(=O)C=N1 | Nc1ncc(=O)on1 | false | CC1CCC(C)CC1 | O=c1cncno1 | 113.076 | 24.9804 | -0.988 | 5 | 1 |
62,707 | 2.75285 | 1.66267 | 1.46569 | 1.2864 | 80.69 | -0.2417 | 0.078 | 0.3197 | 1,009.0211 | 0.183662 | -387.074579 | -387.066662 | -387.065718 | -387.106203 | 32.892 | CC1(O)C2C3CCC1C23 | CC1(O)C2CCC3C2C31 | false | CC1(C)C2CCC3C2C31 | C1CC2C3CC1C23 | 124.183 | 33.8178 | 1.0232 | 1 | 1 |
67,184 | 2.81084 | 1.50853 | 1.47114 | 2.2938 | 71.2 | -0.2346 | -0.0122 | 0.2224 | 973.2167 | 0.136779 | -421.818814 | -421.811566 | -421.810622 | -421.850265 | 29.242 | OC12C3CC1C(=O)CC23 | O=C1CC2C3CC1C23O | false | CC1CC2C3CC1C23C | O=C1CC2C3CC1C23 | 124.139 | 29.6608 | -0.0438 | 2 | 1 |
88,876 | 3.6243 | 1.12122 | 0.99712 | 2.5385 | 75.83 | -0.2221 | 0.0815 | 0.3036 | 1,257.9984 | 0.171295 | -440.24391 | -440.23508 | -440.234135 | -440.278664 | 31.986 | CN1CC1C1OCCO1 | CN1CC1C1OCCO1 | true | CC1CC1C1CCCC1 | C1COC(C2CN2)O1 | 129.159 | 32.11 | -0.3267 | 3 | 0 |
29,372 | 5.78586 | 0.90822 | 0.79264 | 2.7454 | 81.04 | -0.2103 | 0.0364 | 0.2468 | 1,415.7845 | 0.135615 | -380.888513 | -380.879547 | -380.878603 | -380.92353 | 32.576 | CC1=CNC(CC#C)=N1 | C#CCc1nc(C)c[nH]1 | false | CCCC1CCC(C)C1 | c1c[nH]cn1 | 120.155 | 35.8617 | 0.89382 | 1 | 1 |
106,194 | 3.30576 | 1.41167 | 1.36211 | 1.9026 | 80.69 | -0.2182 | 0.076 | 0.2942 | 1,062.2706 | 0.17261 | -365.963291 | -365.955806 | -365.954862 | -365.995321 | 30.115 | CCC12C3CC4C1N4C23 | CCC12C3CC4C1N4C32 | false | CCC12C3CC4C(C41)C32 | C1C2C3C2N2C1C32 | 121.183 | 34.034 | 0.8513 | 1 | 0 |
112,612 | 3.39196 | 0.81017 | 0.76919 | 1.2621 | 89.38 | -0.2605 | 0.0763 | 0.3368 | 1,643.8045 | 0.227497 | -389.486563 | -389.475862 | -389.474918 | -389.522276 | 40.22 | CCC1(C)CC(CO)C1 | CCC1(C)CC(CO)C1 | true | CCC1CC(C)(CC)C1 | C1CCC1 | 128.215 | 38.2078 | 1.805 | 1 | 1 |
80,054 | 2.39576 | 1.89788 | 1.44587 | 0.5139 | 86.34 | -0.2133 | 0.0185 | 0.2317 | 1,019.7858 | 0.183351 | -349.936724 | -349.928704 | -349.92776 | -349.96855 | 32.753 | CC1C2C=CC3C2C13C | CC1C2C=CC3C2C13C | true | CC1C2CCC3C2C13C | C1=CC2C3CC1C23 | 120.195 | 36.881 | 2.0744 | 0 | 0 |
74,750 | 3.46062 | 1.56914 | 1.42271 | 3.2852 | 75.16 | -0.23 | 0.0114 | 0.2414 | 975.8242 | 0.149664 | -401.908808 | -401.901877 | -401.900933 | -401.939842 | 28.558 | CC1=CC2OC1C1NC21 | CC1=CC2OC1C1NC21 | true | CC1CC2CC1C1CC21 | C1=CC2OC1C1NC21 | 123.155 | 33.1297 | 0.0541 | 2 | 1 |
27,447 | 2.54336 | 1.75177 | 1.11947 | 4.6416 | 74.31 | -0.2417 | -0.0846 | 0.157 | 1,028.3008 | 0.102849 | -432.912652 | -432.905196 | -432.904251 | -432.944665 | 28.19 | NC1=NC(=O)C=CC=N1 | Nc1ncccc(=O)n1 | false | CC1CCCCC(C)C1 | O=c1cccncn1 | 123.115 | 32.7144 | -0.581 | 4 | 1 |
13,805 | 4.05851 | 1.3698 | 1.154 | 11.542 | 69.72 | -0.1901 | -0.0018 | 0.1883 | 1,038.7932 | 0.140204 | -400.93789 | -400.929814 | -400.92887 | -400.970612 | 29.71 | [NH3+]CC1CC1C([O-])=O | [NH3+]CC1CC1C(=O)[O-] | false | CCC1CC1C(C)C | C1CC1 | 115.132 | 24.3591 | -2.3857 | 2 | 1 |
17,996 | 4.37083 | 1.45679 | 1.27837 | 2.9929 | 71.75 | -0.2404 | -0.0249 | 0.2155 | 985.542 | 0.154324 | -347.783313 | -347.775928 | -347.774984 | -347.815927 | 27.618 | O=CC1CC2CCC12 | O=CC1CC2CCC12 | true | CCC1CC2CCC12 | C1CC2CCC12 | 110.156 | 30.385 | 1.2314 | 1 | 0 |
121,671 | 3.40913 | 0.8947 | 0.74566 | 1.9466 | 70.37 | -0.2628 | 0.0255 | 0.2883 | 1,510.2199 | 0.146632 | -476.221359 | -476.211887 | -476.210942 | -476.257301 | 32.909 | OCCOC(=O)N1CC1 | O=C(OCCO)N1CC1 | false | CCCCC(C)C1CC1 | C1CN1 | 131.131 | 30.0068 | -0.5691 | 3 | 1 |
73,854 | 2.6609 | 1.34776 | 0.93629 | 4.6755 | 79.16 | -0.2412 | 0.0095 | 0.2507 | 1,257.8453 | 0.158239 | -423.082878 | -423.073587 | -423.072643 | -423.117573 | 33.553 | CC1=C(C)CC(=O)OC1 | CC1=C(C)CC(=O)OC1 | true | CC1CCC(C)C(C)C1 | O=C1CC=CCO1 | 126.155 | 33.95 | 1.2697 | 2 | 0 |
131,204 | 3.5773 | 1.61144 | 1.11459 | 5.1891 | 67.67 | -0.1923 | -0.0189 | 0.1734 | 976.2783 | 0.09173 | -448.910085 | -448.90311 | -448.902166 | -448.941196 | 26.864 | OC1=C2NN=NC2=CN1 | Oc1[nH]cc2nn[nH]c12 | false | CC1CCC2CCCC12 | c1[nH]cc2[nH]nnc12 | 124.103 | 29.9042 | -0.0084 | 3 | 3 |
101,764 | 3.31928 | 0.80717 | 0.74916 | 6.7905 | 75.79 | -0.2366 | 0.0294 | 0.2659 | 1,579.2688 | 0.182862 | -457.570605 | -457.56044 | -457.559496 | -457.60649 | 36.885 | CC(CN)[NH2+]CC([O-])=O | CC(CN)[NH2+]CC(=O)[O-] | false | CCC(C)CCC(C)C | 132.163 | 30.3158 | -3.3531 | 3 | 2 | |
123,474 | 5.37271 | 0.98799 | 0.87715 | 6.4096 | 66.33 | -0.2811 | -0.0148 | 0.2663 | 1,255.7019 | 0.113766 | -450.076498 | -450.068996 | -450.068051 | -450.110032 | 26.402 | C(C1CO1)N1C=NN=N1 | c1nnnn1CC1CO1 | false | C1CCC(CC2CC2)C1 | c1nnnn1CC1CO1 | 126.119 | 27.557 | -0.9281 | 5 | 0 |
1,093 | 4.34045 | 1.43807 | 1.39965 | 0.1324 | 63.64 | -0.2573 | 0.0644 | 0.3217 | 969.783 | 0.168637 | -348.056024 | -348.046794 | -348.04585 | -348.0892 | 33.548 | CC(C)(O)CCO | CC(C)(O)CCO | true | CCCC(C)(C)C | 104.149 | 28.0006 | 0.1397 | 2 | 2 | |
55,088 | 3.39035 | 1.12937 | 0.99134 | 3.0936 | 76.41 | -0.2424 | 0.0247 | 0.2672 | 1,246.5605 | 0.15924 | -419.206929 | -419.197747 | -419.196803 | -419.241629 | 33.985 | CC12CC(C1N2)C(N)=O | CC12CC(C(N)=O)C1N2 | false | CC(C)C1CC2(C)CC12 | C1CC2NC12 | 126.159 | 32.6301 | -0.7779 | 2 | 2 |
92,634 | 3.03293 | 1.30142 | 0.99796 | 0.2033 | 92.68 | -0.2245 | 0.0319 | 0.2564 | 1,280.2986 | 0.208192 | -351.169163 | -351.160782 | -351.159838 | -351.201761 | 33.772 | CC1CC2CCCC=C12 | CC1CC2CCCC=C12 | true | CC1CC2CCCCC12 | C1=C2CCC2CCC1 | 122.211 | 39.205 | 2.7527 | 0 | 0 |
59,168 | 2.48105 | 1.26182 | 1.0656 | 1.453 | 85.66 | -0.2303 | 0.0829 | 0.3133 | 1,287.7988 | 0.204164 | -388.256499 | -388.246731 | -388.245787 | -388.290875 | 37.116 | CC(C)C1C2OC(C)C12 | CC(C)C1C2OC(C)C21 | false | CC(C)C1C2CC(C)C21 | C1OC2CC12 | 126.199 | 36.153 | 1.6757 | 1 | 0 |
30,844 | 2.40776 | 1.39223 | 0.93112 | 0.8895 | 72.45 | -0.2111 | 0.0297 | 0.2408 | 1,250.9872 | 0.135779 | -455.181527 | -455.172481 | -455.171537 | -455.215558 | 32.7 | CNC1=C(C)N=C(O)O1 | CNc1oc(O)nc1C | false | CCC1CC(C)CC1C | c1cocn1 | 128.131 | 32.4515 | 0.73032 | 4 | 2 |
8,985 | 7.26281 | 0.9363 | 0.83368 | 0.2528 | 54.1 | -0.2883 | -0.1061 | 0.1822 | 1,222.7224 | 0.069586 | -434.562648 | -434.554664 | -434.55372 | -434.596708 | 25.642 | O=CC(=O)OCC#N | N#CCOC(=O)C=O | false | CCCCC(C)CC | 113.072 | 22.636 | -0.74792 | 4 | 0 | |
89,814 | 3.3106 | 1.36006 | 1.13571 | 2.3926 | 67.23 | -0.2617 | 0.0692 | 0.3309 | 1,075.4202 | 0.13601 | -458.92449 | -458.916921 | -458.915977 | -458.956587 | 29.646 | OC1CC2(CO2)C2OC12 | OC1CC2(CO2)C2OC12 | true | CC1CC2(CC2)C2CC12 | C1CC2(CO2)C2OC12 | 128.127 | 27.9678 | -0.7126 | 3 | 1 |
111,171 | 4.16435 | 1.02917 | 0.95399 | 1.9254 | 72.92 | -0.2414 | 0.0635 | 0.3049 | 1,260.5234 | 0.147048 | -438.961316 | -438.953133 | -438.952189 | -438.994234 | 31.343 | OCC1C2OC1C21CN1 | OCC1C2OC1C21CN1 | true | CCC1C2CC1C21CC1 | C1C2OC1C21CN1 | 127.143 | 29.9705 | -1.2821 | 3 | 2 |
29,151 | 3.17724 | 1.37052 | 0.95813 | 2.9274 | 74.81 | -0.1801 | -0.017 | 0.1631 | 1,139.5314 | 0.114598 | -454.015211 | -454.007381 | -454.006437 | -454.047058 | 31.009 | NC1=CC(O)=CNC1=O | Nc1cc(O)c[nH]c1=O | false | CC1CCC(C)C(C)C1 | O=c1cccc[nH]1 | 126.115 | 33.1399 | -0.3373 | 3 | 3 |
15,076 | 2.7381 | 1.49157 | 1.04839 | 3.0352 | 68.44 | -0.243 | -0.018 | 0.225 | 1,125.7961 | 0.151872 | -384.926774 | -384.917785 | -384.916841 | -384.96125 | 31.615 | OCC(C=O)C1CC1 | O=CC(CO)C1CC1 | false | CCC(CC)C1CC1 | C1CC1 | 114.144 | 29.3638 | 0.2038 | 2 | 1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.