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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
34,703 | 4.1352 | 1.47985 | 1.40938 | 4.2441 | 74.93 | -0.26 | 0.0293 | 0.2893 | 931.2535 | 0.126715 | -363.552672 | -363.546419 | -363.545475 | -363.583353 | 25.632 | N#CC1C2C3C4C3C2C14 | N#CC1C2C3C1C1C2C31 | false | CCC1C2C3C1C1C2C31 | C1C2C3C1C1C2C31 | 117.151 | 30.043 | 0.87778 | 1 | 0 |
12,896 | 3.5305 | 1.78562 | 1.52299 | 1.59 | 74.86 | -0.227 | 0.032 | 0.259 | 900.1906 | 0.141167 | -326.652219 | -326.644429 | -326.643484 | -326.683826 | 29.97 | CC12CCN1C2C#C | C#CC1N2CCC12C | false | CCC1C2CCC12C | C1CN2CC12 | 107.156 | 32.349 | 0.4662 | 1 | 0 |
2,129 | 3.80994 | 2.94052 | 1.7118 | 3.1894 | 64.18 | -0.2347 | -0.0368 | 0.198 | 728.6143 | 0.125279 | -308.569129 | -308.562215 | -308.56127 | -308.600271 | 24.789 | CC1=CCCC1=O | CC1=CCCC1=O | true | CC1CCCC1C | O=C1C=CCC1 | 96.129 | 27.998 | 1.2956 | 1 | 0 |
26,585 | 2.43461 | 1.86644 | 1.06446 | 2.8314 | 73.23 | -0.2145 | -0.0475 | 0.167 | 1,059.8718 | 0.113189 | -454.014673 | -454.006594 | -454.00565 | -454.047325 | 30.101 | CC1=C(N)C(=O)OC=N1 | Cc1ncoc(=O)c1N | false | CC1CCCC(C)C1C | O=c1ccnco1 | 126.115 | 31.9224 | -0.07458 | 4 | 1 |
67,608 | 2.68305 | 2.15892 | 1.67013 | 1.4008 | 76.54 | -0.2325 | 0.0973 | 0.3297 | 890.8461 | 0.162323 | -385.874546 | -385.868089 | -385.867145 | -385.904951 | 27.692 | CC12C3OC4C(CC14)C23 | CC12C3CC4C3OC1C42 | false | CC12C3CC4C3CC1C42 | C1C2C3OC4C2C4C13 | 122.167 | 31.855 | 1.0396 | 1 | 0 |
3,325 | 5.38134 | 2.11813 | 1.79228 | 2.4251 | 59.69 | -0.24 | 0.0706 | 0.3106 | 731.717 | 0.137909 | -325.718957 | -325.712366 | -325.711421 | -325.749432 | 24.962 | OCC1CC2CN12 | OCC1CC2CN12 | true | CCC1CC2CC12 | C1CN2CC12 | 99.133 | 25.9848 | -0.5648 | 2 | 1 |
95,085 | 2.31735 | 1.84781 | 1.27578 | 2.4827 | 77.2 | -0.2457 | 0.0624 | 0.3082 | 1,050.191 | 0.184399 | -424.229617 | -424.221502 | -424.220558 | -424.261621 | 33.451 | OC1CCC2CC1(O)C2 | OC1CCC2CC1(O)C2 | true | CC1CCC2CC1(C)C2 | C1CC2CC(C1)C2 | 128.171 | 32.9146 | 0.2822 | 2 | 2 |
122,790 | 6.53069 | 0.50699 | 0.47741 | 3.9262 | 84.19 | -0.2358 | -0.0663 | 0.1695 | 2,280.8267 | 0.180668 | -420.426667 | -420.415771 | -420.414827 | -420.464449 | 37.485 | CCCCNC(=N)C=O | CCCCNC(=N)C=O | true | CCCCCC(C)CC | 128.175 | 36.7014 | 0.55227 | 2 | 2 | |
130,221 | 3.22742 | 1.40886 | 1.01641 | 2.3524 | 71.84 | -0.1937 | -0.0007 | 0.1929 | 1,103.3709 | 0.11634 | -446.313484 | -446.305578 | -446.304634 | -446.345941 | 29.735 | NC1=NNN=C1NC=N | N=CNc1n[nH]nc1N | false | CCCC1CCCC1C | c1cn[nH]n1 | 126.123 | 33.2015 | -0.59413 | 4 | 4 |
98,815 | 3.14713 | 1.14449 | 0.9519 | 2.58 | 67.25 | -0.2595 | -0.0025 | 0.257 | 1,239.8481 | 0.123602 | -475.072776 | -475.063719 | -475.062775 | -475.107881 | 30.987 | COC(=O)C1CNC1=O | COC(=O)C1CNC1=O | true | CCC(C)C1CCC1C | O=C1CCN1 | 129.115 | 28.5157 | -1.0946 | 3 | 1 |
90,945 | 2.99807 | 1.80185 | 1.62184 | 1.4641 | 69.2 | -0.2024 | 0.0699 | 0.2723 | 908.1048 | 0.150286 | -439.058781 | -439.05187 | -439.050926 | -439.089923 | 28.28 | CC1NC2C3OC1OC23 | CC1NC2C3OC1OC23 | true | CC1CC2C3CC1CC23 | C1NC2C3OC1OC23 | 127.143 | 29.9197 | -0.5296 | 3 | 1 |
28,526 | 3.17092 | 1.36746 | 0.95735 | 1.8892 | 78.44 | -0.181 | -0.0011 | 0.1798 | 1,165.838 | 0.126809 | -434.134504 | -434.126401 | -434.125457 | -434.166514 | 32.167 | NC1=CN=C(O)C(N)=C1 | Nc1cnc(O)c(N)c1 | false | CC1CCC(C)C(C)C1 | c1ccncc1 | 125.131 | 34.7266 | -0.0484 | 4 | 3 |
74,844 | 2.22798 | 1.70494 | 1.31685 | 1.3342 | 83.92 | -0.2229 | 0.0221 | 0.245 | 1,091.4887 | 0.181385 | -387.095677 | -387.086542 | -387.085598 | -387.128657 | 35.947 | CC1=CC2CC2C1(C)O | CC1=CC2CC2C1(C)O | true | CC1CC2CC2C1(C)C | C1=CC2CC2C1 | 124.183 | 35.9778 | 1.3334 | 1 | 1 |
44,172 | 5.41069 | 1.02856 | 0.94229 | 1.6271 | 71.45 | -0.282 | 0.0016 | 0.2836 | 1,188.9623 | 0.11383 | -416.801857 | -416.794458 | -416.793514 | -416.834255 | 27.61 | N=C1OC2C(CC12)C#N | N#CC1CC2C(=N)OC12 | false | CCC1CC2C(C)CC12 | N=C1OC2CCC12 | 122.127 | 29.8097 | 0.52215 | 3 | 1 |
91,094 | 2.68428 | 1.65096 | 1.53219 | 2.6592 | 77.23 | -0.2336 | 0.0668 | 0.3004 | 990.2578 | 0.173457 | -403.11742 | -403.110015 | -403.109071 | -403.148957 | 30.206 | CC1OC2C3NC3CC12 | CC1OC2C1CC1NC12 | false | CC1CC2C1CC1CC12 | C1OC2C1CC1NC12 | 125.171 | 33.1537 | 0.134 | 2 | 1 |
129,594 | 3.05106 | 1.30629 | 0.96552 | 3.495 | 72.04 | -0.2136 | 0.0276 | 0.2412 | 1,175.1457 | 0.126125 | -434.053505 | -434.045315 | -434.04437 | -434.087332 | 29.964 | NC1=C(C=NN1)C1CO1 | Nc1[nH]ncc1C1CO1 | false | CC1CCCC1C1CC1 | c1n[nH]cc1C1CO1 | 125.131 | 31.6931 | 0.0632 | 3 | 2 |
69,690 | 3.56905 | 1.28638 | 1.16807 | 3.2006 | 76.87 | -0.2279 | -0.0313 | 0.1966 | 1,106.4986 | 0.145423 | -401.857286 | -401.848885 | -401.847941 | -401.890549 | 31.557 | CC12CC1N1C(C=O)C21 | CC12CC1N1C(C=O)C12 | false | CCC1C2C3CC3(C)C12 | C1C2C1N1CC21 | 123.155 | 31.991 | 0.0303 | 2 | 0 |
72,541 | 2.56014 | 1.64511 | 1.62934 | 2.2747 | 76.38 | -0.2461 | 0.069 | 0.315 | 992.0096 | 0.18505 | -424.248021 | -424.240084 | -424.23914 | -424.280625 | 31.496 | CC12CCC(OC1)OC2 | CC12CCC(OC1)OC2 | true | CC12CCC(CC1)CC2 | C1CC2OCC1CO2 | 128.171 | 33.033 | 1.1594 | 2 | 0 |
89,119 | 6.13232 | 0.55339 | 0.53106 | 3.742 | 74.25 | -0.2584 | -0.0293 | 0.2291 | 2,033.4648 | 0.154833 | -460.134323 | -460.123982 | -460.123037 | -460.171771 | 34.697 | CC1OC1COCC=O | CC1OC1COCC=O | true | CCCCCC1CC1C | C1CO1 | 130.143 | 31.218 | -0.0108 | 3 | 0 |
97,634 | 3.19192 | 0.66756 | 0.57866 | 1.8349 | 74.73 | -0.2746 | 0.0051 | 0.2797 | 1,843.3746 | 0.122293 | -437.849619 | -437.839381 | -437.838437 | -437.886933 | 34.548 | OCC#CC(CO)C#N | N#CC(C#CCO)CO | false | CCCCC(CC)CC | 125.127 | 31.0506 | -0.88582 | 3 | 2 | |
86,653 | 2.93558 | 1.28813 | 0.9725 | 4.5373 | 63.06 | -0.2727 | -0.0519 | 0.2208 | 1,173.1685 | 0.110283 | -494.946405 | -494.937935 | -494.93699 | -494.980515 | 29.602 | CC1OC(C=O)C(=O)O1 | CC1OC(=O)C(C=O)O1 | false | CCC1CC(C)CC1C | O=C1COCO1 | 130.099 | 26.491 | -0.5267 | 4 | 0 |
81,711 | 2.66034 | 1.61638 | 1.31869 | 1.1676 | 70.5 | -0.2362 | 0.0612 | 0.2974 | 1,020.914 | 0.160678 | -460.126147 | -460.118508 | -460.117564 | -460.157718 | 30.887 | OC1C2CC1OCCO2 | OC1C2CC1OCCO2 | true | CC1C2CCCCC1C2 | C1COC2CC(C2)O1 | 130.143 | 30.1038 | -0.465 | 3 | 1 |
122,414 | 5.07986 | 0.54206 | 0.52139 | 1.2408 | 90.54 | -0.2611 | 0.0814 | 0.3425 | 2,202.1562 | 0.228066 | -389.485577 | -389.474838 | -389.473893 | -389.522268 | 39.251 | CC1CC(CCCO)C1 | CC1CC(CCCO)C1 | true | CCCCC1CC(C)C1 | C1CCC1 | 128.215 | 38.2078 | 1.805 | 1 | 1 |
83,226 | 2.37676 | 1.58986 | 1.34902 | 1.3577 | 77.41 | -0.2477 | 0.0669 | 0.3145 | 1,069.7843 | 0.182401 | -424.223942 | -424.214986 | -424.214042 | -424.256742 | 35.601 | CC1(O)CCC2C(O)C12 | CC1(O)CCC2C(O)C21 | false | CC1C2CCC(C)(C)C12 | C1CC2CC2C1 | 128.171 | 32.8446 | 0.1381 | 2 | 2 |
56,690 | 2.60407 | 1.33704 | 1.1368 | 2.0159 | 76.72 | -0.2504 | 0.0209 | 0.2714 | 1,151.8163 | 0.156531 | -422.974168 | -422.9646 | -422.963655 | -423.008177 | 36.434 | OC(C#C)C1(O)CCC1 | C#CC(O)C1(O)CCC1 | false | CCC(C)C1(C)CCC1 | C1CCC1 | 126.155 | 33.6406 | -0.1045 | 2 | 2 |
41,583 | 3.4221 | 1.5248 | 1.34276 | 1.3337 | 81.19 | -0.2268 | 0.0093 | 0.2361 | 1,014.011 | 0.161615 | -385.843542 | -385.836601 | -385.835656 | -385.874825 | 28.209 | C1OC2C1C1=CCCC21 | C1=C2C(CC1)C1OCC21 | false | C1CC2C(C1)C1CCC21 | C1=C2C(CC1)C1OCC21 | 122.167 | 34.037 | 1.3514 | 1 | 0 |
66,428 | 2.83775 | 1.55884 | 1.25874 | 1.2643 | 72.39 | -0.2174 | 0.0715 | 0.2889 | 1,031.1599 | 0.133171 | -421.708972 | -421.700766 | -421.699822 | -421.741005 | 32.621 | CC12C3C4C3(O)C1C24O | CC12C3C4C3(O)C1C42O | false | CC12C3C1C1(C)C2C31C | C12C3C1C1C2C31 | 124.139 | 28.4766 | -0.6421 | 2 | 2 |
41,289 | 2.91786 | 2.11989 | 1.9022 | 0.8411 | 70.74 | -0.2426 | 0.0509 | 0.2934 | 813.3291 | 0.137848 | -421.717805 | -421.711849 | -421.710905 | -421.747643 | 25.986 | C1OC23CC4OC12CC34 | C1OC23CC4OC12CC43 | false | C1CC23CC4CC12CC43 | C1OC23CC4OC12CC43 | 124.139 | 29.011 | 0.3166 | 2 | 0 |
103,889 | 3.04877 | 0.91905 | 0.79834 | 4.7278 | 72.85 | -0.2717 | 0.0323 | 0.304 | 1,425.708 | 0.146009 | -439.076546 | -439.066976 | -439.066032 | -439.111591 | 34.873 | OCC1(O)CC1CC#N | N#CCC1CC1(O)CO | false | CCCC1CC1(C)CC | C1CC1 | 127.143 | 30.3726 | -0.35662 | 3 | 2 |
23,282 | 3.21792 | 1.21302 | 1.11531 | 1.9133 | 74.45 | -0.2307 | -0.0051 | 0.2256 | 1,144.0102 | 0.123002 | -437.786126 | -437.778085 | -437.77714 | -437.818737 | 30.506 | CC1=CC2OC1C2=NO | CC1=CC2OC1C2=NO | true | CCC1C2CC(C)C1C2 | N=C1C2C=CC1O2 | 125.127 | 31.6395 | 0.5439 | 3 | 1 |
16,229 | 3.0769 | 2.28322 | 1.55977 | 1.6245 | 68.27 | -0.2352 | 0.0235 | 0.2587 | 850.452 | 0.142796 | -363.865667 | -363.858406 | -363.857461 | -363.897399 | 27.759 | CC1N=COC11CC1 | CC1N=COC12CC2 | false | CC1CCCC12CC2 | C1=NCC2(CC2)O1 | 111.144 | 31.004 | 0.966 | 2 | 0 |
78,786 | 2.6943 | 1.77815 | 1.34627 | 4.0349 | 68.07 | -0.2432 | 0.0028 | 0.246 | 957.548 | 0.123036 | -437.840298 | -437.832288 | -437.831344 | -437.872581 | 30.263 | CC12C3C(C1O)N3C2=O | CC12C(=O)N3C(C1O)C32 | false | CC1C2C3C(C)C1(C)C23 | O=C1C2CC3C2N13 | 125.127 | 28.5358 | -1.0398 | 2 | 1 |
47,502 | 2.81566 | 1.42474 | 1.06172 | 3.9222 | 77.27 | -0.2276 | 0.034 | 0.2616 | 1,152.6838 | 0.161666 | -419.223691 | -419.215692 | -419.214747 | -419.256279 | 31.527 | O=C1CNCC2(CC2)N1 | O=C1CNCC2(CC2)N1 | true | CC1CCCC2(CC2)C1 | O=C1CNCC2(CC2)N1 | 126.159 | 32.9774 | -0.7616 | 2 | 2 |
12,656 | 3.30139 | 2.05835 | 1.29863 | 5.7673 | 63.91 | -0.2349 | -0.0611 | 0.1737 | 901.6417 | 0.119157 | -399.855876 | -399.8481 | -399.847156 | -399.888994 | 27.016 | CN1CCC(=O)C1=O | CN1CCC(=O)C1=O | true | CC1CCC(C)C1C | O=C1CCNC1=O | 113.116 | 27.261 | -0.5824 | 2 | 0 |
74,499 | 3.49254 | 1.20917 | 1.02282 | 5.3598 | 79.94 | -0.2421 | -0.0101 | 0.232 | 1,186.0208 | 0.136381 | -380.870411 | -380.862378 | -380.861433 | -380.902868 | 30.615 | CC1=CC2(CN2C1)C#N | CC1=CC2(C#N)CN2C1 | false | CCC12CC(C)CC1C2 | C1=CC2CN2C1 | 120.155 | 33.674 | 0.52428 | 2 | 0 |
69,211 | 2.67633 | 1.66053 | 1.19385 | 2.9978 | 70.96 | -0.2739 | -0.0233 | 0.2506 | 1,031.33 | 0.124829 | -437.937242 | -437.929523 | -437.928579 | -437.969368 | 29.485 | CC12CC1C(=O)OC2=N | CC12CC1C(=O)OC2=N | true | CC1CC(C)C2(C)CC12 | N=C1OC(=O)C2CC12 | 125.127 | 30.0327 | 0.54667 | 3 | 1 |
43,981 | 2.99965 | 1.63974 | 1.43314 | 2.8454 | 71.95 | -0.2341 | -0.01 | 0.2242 | 953.2265 | 0.136976 | -421.801992 | -421.794869 | -421.793924 | -421.833513 | 28.385 | O=C1CC23CC12CCO3 | O=C1CC23CC12CCO3 | true | CC1CC23CCCC12C3 | O=C1CC23CC12CCO3 | 124.139 | 29.974 | 0.5084 | 2 | 0 |
91,637 | 2.77312 | 1.70326 | 1.48542 | 1.3757 | 80.18 | -0.2478 | 0.0809 | 0.3287 | 989.7016 | 0.186573 | -387.0895 | -387.082392 | -387.081448 | -387.120512 | 30.514 | OC1CC2CC1C1CC21 | OC1CC2CC1C1CC21 | true | CC1CC2CC1C1CC21 | C1CC2CC1C1CC21 | 124.183 | 33.8178 | 1.0232 | 1 | 1 |
41,730 | 3.30713 | 1.69796 | 1.69559 | 0.6919 | 72.42 | -0.2417 | 0.0847 | 0.3264 | 894.3053 | 0.163995 | -423.035986 | -423.029815 | -423.028871 | -423.066202 | 26.47 | C1OC2CC3OCC2C13 | C1C2OCC3C1OCC23 | false | C1CC2C3CCC2C1C3 | C1C2OCC3C1OCC23 | 126.155 | 31.077 | 0.4201 | 2 | 0 |
101,183 | 3.35265 | 1.01767 | 0.9171 | 2.8119 | 79.25 | -0.2339 | 0.0783 | 0.3122 | 1,366.649 | 0.180738 | -424.139336 | -424.13007 | -424.129125 | -424.174303 | 34.218 | COC(C)C1C2CC1O2 | COC(C)C1C2CC1O2 | true | CCC(C)C1C2CC1C2 | C1C2CC1O2 | 128.171 | 33.239 | 0.8086 | 2 | 0 |
105,639 | 1.85959 | 1.52598 | 1.38294 | 4.2695 | 79.59 | -0.2306 | 0.029 | 0.2597 | 1,128.6103 | 0.170998 | -399.309563 | -399.299739 | -399.298795 | -399.344137 | 35.656 | CN1CCC1(CN)C#N | CN1CCC1(C#N)CN | false | CCC1(CC)CCC1C | C1CNC1 | 125.175 | 34.6454 | -0.45702 | 3 | 1 |
31,553 | 3.24613 | 1.13053 | 0.85414 | 3.4177 | 77.74 | -0.1641 | 0.0582 | 0.2222 | 1,347.0254 | 0.147832 | -435.309168 | -435.299466 | -435.298522 | -435.343713 | 34.833 | CNC1=NC(O)=C(C)N1 | CNc1nc(O)c(C)[nH]1 | false | CCC1CC(C)C(C)C1 | c1c[nH]cn1 | 127.147 | 34.5362 | 0.46542 | 3 | 3 |
105,286 | 2.49181 | 1.15867 | 0.94741 | 4.1365 | 72.25 | -0.2645 | -0.0433 | 0.2212 | 1,257.7384 | 0.12142 | -437.876087 | -437.866773 | -437.865829 | -437.91071 | 32.493 | COC1(CC1C=O)C#N | COC1(C#N)CC1C=O | false | CCC1CC1(CC)CC | C1CC1 | 125.127 | 29.524 | 0.11398 | 3 | 0 |
69,132 | 2.83018 | 1.53562 | 1.15208 | 5.2374 | 69.8 | -0.2418 | -0.0869 | 0.1549 | 1,059.6618 | 0.123209 | -437.904559 | -437.896565 | -437.895621 | -437.937305 | 30.114 | CC12CN1C(=O)C(=O)C2 | CC12CC(=O)C(=O)N1C2 | false | CC1CC2(C)CC2C1C | O=C1CC2CN2C1=O | 125.127 | 29.742 | -0.4399 | 2 | 0 |
82,952 | 2.24507 | 1.891 | 1.5194 | 1.0666 | 66.41 | -0.2297 | 0.0675 | 0.2972 | 941.6441 | 0.135568 | -458.903568 | -458.895929 | -458.894985 | -458.935152 | 30.835 | OC1C2OC3CC3C12O | OC1C2OC3CC3C12O | true | CC1C2CC3CC3C12C | C1C2OC3CC3C12 | 128.127 | 27.7246 | -1.1207 | 3 | 2 |
73,976 | 2.8197 | 2.01262 | 1.43229 | 1.6599 | 82.87 | -0.1946 | -0.0234 | 0.1712 | 940.8541 | 0.148219 | -364.72739 | -364.720072 | -364.719128 | -364.758838 | 29.338 | CC1=C2C=CC3C2N3C1 | CC1=C2C=CC3C2N3C1 | true | CC1CC2C3CCC1C32 | C1=CC2C3C1=CCN23 | 119.167 | 36.122 | 0.9391 | 1 | 0 |
120,476 | 3.39764 | 0.76535 | 0.69047 | 1.35 | 89.36 | -0.2607 | 0.0795 | 0.3402 | 1,745.5271 | 0.227954 | -389.483791 | -389.473064 | -389.47212 | -389.519666 | 39.877 | CC1CC(CCO)C1C | CC1CC(CCO)C1C | true | CCCC1CC(C)C1C | C1CCC1 | 128.215 | 38.1378 | 1.6609 | 1 | 1 |
3,354 | 4.90407 | 3.08011 | 2.28952 | 1.5865 | 61.33 | -0.2424 | 0.019 | 0.2614 | 610.4357 | 0.127465 | -308.509197 | -308.503694 | -308.50275 | -308.538358 | 21.483 | C1OC2CC=CC12 | C1=CC2COC2C1 | false | C1CC2CCC2C1 | C1=CC2COC2C1 | 96.129 | 26.987 | 0.9613 | 1 | 0 |
89,764 | 2.29298 | 1.49675 | 1.04857 | 2.0631 | 85.58 | -0.2396 | 0.0506 | 0.2902 | 1,207.2624 | 0.169749 | -365.942378 | -365.933242 | -365.932298 | -365.976144 | 35.06 | CC1CC2(CN2)C1C#C | C#CC1C(C)CC12CN2 | false | CCC1C(C)CC12CC2 | C1CC2(C1)CN2 | 121.183 | 36.8377 | 0.6176 | 1 | 1 |
9,783 | 2.90367 | 1.85461 | 1.33087 | 3.3045 | 71.33 | -0.2539 | 0.025 | 0.2789 | 966.2338 | 0.153213 | -343.980459 | -343.971753 | -343.970809 | -344.01357 | 31.94 | CC(C#N)C1(C)CN1 | CC(C#N)C1(C)CN1 | true | CCC(C)C1(C)CC1 | C1CN1 | 110.16 | 31.1847 | 0.50798 | 2 | 1 |
83,449 | 2.90148 | 1.18746 | 1.05994 | 4.172 | 79.92 | -0.2485 | 0.0317 | 0.2802 | 1,211.5004 | 0.159161 | -382.041502 | -382.032705 | -382.031761 | -382.075414 | 32.703 | CN1C2CCC12CC#N | CN1C2CCC21CC#N | false | CCCC12CCC1C2C | C1CC2NC12 | 122.171 | 33.746 | 0.74668 | 2 | 0 |
15,236 | 3.06664 | 1.54241 | 1.35213 | 3.6471 | 65.94 | -0.251 | 0.0085 | 0.2595 | 963.8029 | 0.129578 | -379.889901 | -379.881308 | -379.880364 | -379.923133 | 30.288 | CN1C(CO)C1C#N | CN1C(C#N)C1CO | false | CCC1C(C)C1CC | C1CN1 | 112.132 | 28.0378 | -0.81512 | 3 | 1 |
904 | 7.48187 | 2.05024 | 1.62925 | 3.1927 | 60.5 | -0.1822 | 0.0386 | 0.2207 | 744.091 | 0.115616 | -320.79136 | -320.784536 | -320.783592 | -320.821974 | 24.717 | CN1C=NC(N)=C1 | Cn1cnc(N)c1 | false | CC1CCC(C)C1 | c1c[nH]cn1 | 97.121 | 27.6204 | 0.0023 | 3 | 1 |
84,063 | 2.42061 | 1.64993 | 1.03946 | 3.1864 | 69.56 | -0.2287 | -0.1116 | 0.117 | 1,103.5689 | 0.112008 | -453.988526 | -453.979876 | -453.978932 | -454.021941 | 31.415 | CC1N=C(N)C(=O)C1=O | CC1N=C(N)C(=O)C1=O | true | CC1CC(C)C(C)C1C | O=C1C=NCC1=O | 126.115 | 31.0984 | -1.1161 | 4 | 1 |
120,770 | 4.22817 | 0.75872 | 0.70935 | 1.3596 | 76.5 | -0.2433 | 0.0693 | 0.3126 | 1,625.1115 | 0.169661 | -440.212819 | -440.203203 | -440.202259 | -440.248753 | 33.966 | COCC1NC1C1CO1 | COCC1NC1C1CO1 | true | CCCC1CC1C1CC1 | C1NC1C1CO1 | 129.159 | 32.3277 | -0.628 | 3 | 1 |
17,419 | 3.0344 | 2.67801 | 1.8506 | 2.8063 | 64.85 | -0.2448 | -0.0116 | 0.2332 | 749.1698 | 0.119039 | -362.629092 | -362.62241 | -362.621466 | -362.659709 | 25.601 | CC12CC3C(N13)C2=O | CC12CC3C(C1=O)N32 | false | CC1C2C3CC1(C)C32 | O=C1C2CC3C1N23 | 109.128 | 27.444 | -0.2157 | 2 | 0 |
87,408 | 3.74718 | 1.35775 | 1.21422 | 1.8546 | 82.62 | -0.2303 | 0.0865 | 0.3167 | 1,098.97 | 0.1717 | -365.926261 | -365.918629 | -365.917684 | -365.95808 | 30.889 | CC1CC11C2C3C1CN23 | CC1CC12C1CN3C1C32 | false | CC1CC12C1CC3C1C32 | C1C2C3C(N13)C21CC1 | 121.183 | 33.986 | 0.7088 | 1 | 0 |
98,724 | 3.02755 | 1.09592 | 0.90788 | 4.7228 | 71.78 | -0.2654 | -0.016 | 0.2493 | 1,264.1124 | 0.123493 | -434.042311 | -434.033398 | -434.032453 | -434.076682 | 31.771 | OCC(=N)N1CC1C#N | N#CC1CN1C(=N)CO | false | CCC(C)C1CC1CC | C1CN1 | 125.131 | 30.9195 | -0.83625 | 3 | 2 |
101,129 | 2.93469 | 1.11665 | 1.00722 | 2.7945 | 78.97 | -0.2277 | 0.074 | 0.3017 | 1,300.4045 | 0.180484 | -424.168718 | -424.159167 | -424.158223 | -424.203582 | 35.047 | COC(C)C12CC1OC2 | COC(C)C12COC1C2 | false | CCC(C)C12CCC1C2 | C1OC2CC12 | 128.171 | 33.261 | 0.8102 | 2 | 0 |
133,051 | 4.94417 | 1.01919 | 0.84951 | 0.9347 | 72.17 | -0.2269 | -0.0287 | 0.1982 | 1,263.1762 | 0.113091 | -461.967614 | -461.960031 | -461.959087 | -461.999946 | 28.203 | COC1=NC=C(F)C=C1 | COc1ccc(F)cn1 | false | CCC1CCC(C)CC1 | c1ccncc1 | 127.118 | 30.747 | 1.2293 | 2 | 0 |
37,703 | 2.58245 | 2.16765 | 1.96174 | 0.0854 | 83.14 | -0.2382 | 0.0865 | 0.3248 | 871.2097 | 0.188505 | -349.962407 | -349.956453 | -349.955509 | -349.992142 | 27.304 | C1C2C3C4CC1CC2C34 | C1C2CC3C1C1C(C2)C31 | false | C1C2CC3C1C1C(C2)C31 | C1C2CC3C1C1C(C2)C31 | 120.195 | 34.791 | 1.9083 | 0 | 0 |
10,644 | 2.6695 | 1.85515 | 1.35271 | 4.5002 | 66.25 | -0.2424 | 0.0144 | 0.2567 | 951.7026 | 0.129385 | -379.894882 | -379.886198 | -379.885254 | -379.927895 | 31.022 | COC1(CC1N)C#N | COC1(C#N)CC1N | false | CCC1(CC)CC1C | C1CC1 | 112.132 | 27.9454 | -0.37382 | 3 | 1 |
11,786 | 4.12722 | 1.71342 | 1.56614 | 1.4277 | 72.09 | -0.2203 | 0.0204 | 0.2407 | 881.2434 | 0.154842 | -347.762492 | -347.75537 | -347.754426 | -347.79371 | 28.306 | OCC12CC(C1)C=C2 | OCC12C=CC(C1)C2 | false | CCC12CCC(C1)C2 | C1=CC2CC1C2 | 110.156 | 31.3828 | 0.9449 | 1 | 1 |
29,591 | 2.89946 | 1.21936 | 0.96343 | 0.7006 | 79.27 | -0.2199 | 0.0207 | 0.2406 | 1,228.4809 | 0.134853 | -384.688567 | -384.67977 | -384.678826 | -384.722455 | 32.458 | CC1=COC=C1CC#C | C#CCc1cocc1C | false | CCCC1CCCC1C | c1ccoc1 | 120.151 | 35.982 | 1.76372 | 1 | 0 |
126,505 | 3.08192 | 0.99561 | 0.79646 | 4.2126 | 79.19 | -0.2539 | -0.0286 | 0.2253 | 1,471.0137 | 0.157764 | -419.209235 | -419.199694 | -419.19875 | -419.244974 | 33.451 | CCCC1=C(C)N=NO1 | CCCc1onnc1C | false | CCCC1CCCC1C | c1conn1 | 126.159 | 33.03 | 1.33052 | 3 | 0 |
54,339 | 1.88106 | 1.72364 | 1.24471 | 1.5436 | 75.01 | -0.2403 | -0.0303 | 0.21 | 1,096.8593 | 0.132276 | -421.787722 | -421.77819 | -421.777246 | -421.822934 | 33.826 | CC(=O)C1(CCO1)C#C | C#CC1(C(C)=O)CCO1 | false | CCC1(C(C)C)CCC1 | C1COC1 | 124.139 | 32.814 | 0.3677 | 2 | 0 |
10,686 | 2.8352 | 1.85002 | 1.348 | 3.8706 | 68.46 | -0.2973 | 0.0052 | 0.3025 | 957.8777 | 0.140529 | -363.85814 | -363.849599 | -363.848655 | -363.891067 | 31.133 | CC(C)C1(CO1)C#N | CC(C)C1(C#N)CO1 | false | CCC1(C(C)C)CC1 | C1CO1 | 111.144 | 29.134 | 0.93498 | 2 | 0 |
105,801 | 2.37851 | 1.436 | 1.19626 | 1.9034 | 82.19 | -0.2216 | 0.0606 | 0.2822 | 1,175.3357 | 0.180702 | -387.012467 | -387.003348 | -387.002404 | -387.046273 | 34.738 | CCC12C(C)C1C1OC21 | CCC12C(C)C1C1OC12 | false | CCC12C(C)C1C1CC12 | C1C2C1C1OC21 | 124.183 | 34.039 | 1.4297 | 1 | 0 |
126,346 | 2.8533 | 1.41561 | 1.01664 | 2.0568 | 77.05 | -0.2453 | -0.0803 | 0.165 | 1,148.5333 | 0.123142 | -434.02695 | -434.018549 | -434.017605 | -434.060364 | 30.817 | CCC1=CON=NC1=N | CCc1connc1=N | false | CCC1CCCCC1C | N=c1cconn1 | 125.131 | 29.5307 | 0.11147 | 4 | 1 |
107 | 19.32586 | 2.84998 | 2.52198 | 0.4777 | 45.22 | -0.2633 | 0.0345 | 0.2978 | 470.3666 | 0.065276 | -192.736096 | -192.730524 | -192.72958 | -192.764175 | 19.399 | C#CCC#C | C#CCC#C | true | CCCCC | 64.087 | 22.283 | 0.6429 | 0 | 0 | |
128,074 | 4.59225 | 1.043 | 0.85455 | 3.6104 | 69.59 | -0.2521 | -0.0318 | 0.2203 | 1,284.0763 | 0.115121 | -450.164703 | -450.156448 | -450.155504 | -450.198528 | 28.669 | CNC(=O)C1=NNN=C1 | CNC(=O)c1cn[nH]n1 | false | CCC(C)C1CCCC1 | c1cn[nH]n1 | 126.119 | 29.7729 | -0.8357 | 3 | 2 |
30,058 | 2.97961 | 1.46309 | 1.04713 | 1.7976 | 84.07 | -0.1799 | 0.0508 | 0.2307 | 1,159.8972 | 0.160536 | -382.07005 | -382.061558 | -382.060614 | -382.103663 | 31.752 | CN1C=CC=C1N1CC1 | Cn1cccc1N1CC1 | false | CC1CCCC1C1CC1 | c1c[nH]c(N2CC2)c1 | 122.171 | 37.626 | 0.8451 | 2 | 0 |
131,605 | 4.18938 | 0.94344 | 0.9145 | 1.9284 | 67.5 | -0.2611 | -0.0261 | 0.235 | 1,288.1805 | 0.124379 | -475.005463 | -474.997115 | -474.996171 | -475.039297 | 30.345 | OCC(O)C1=CC=NO1 | OCC(O)c1ccno1 | false | CCC(C)C1CCCC1 | c1cnoc1 | 129.115 | 28.5486 | -0.2997 | 4 | 2 |
49,379 | 2.39933 | 1.40375 | 0.96638 | 5.4995 | 71.04 | -0.2625 | -0.0424 | 0.2201 | 1,163.2039 | 0.098842 | -436.686502 | -436.678032 | -436.677088 | -436.720273 | 29.933 | O=CN1C(CC1=O)C#C | C#CC1CC(=O)N1C=O | false | CCC1CC(C)C1CC | O=C1CCN1 | 123.111 | 30.148 | -0.6231 | 2 | 0 |
112,386 | 2.17398 | 1.58266 | 1.00708 | 2.3504 | 67.45 | -0.2626 | -0.0467 | 0.2159 | 1,162.9882 | 0.122921 | -475.046752 | -475.038119 | -475.037175 | -475.081067 | 30.563 | COC1OC(=N)CC1=O | COC1OC(=N)CC1=O | true | CCC1CC(C)CC1C | N=C1CC(=O)CO1 | 129.115 | 29.2327 | -0.07443 | 4 | 1 |
91,981 | 2.53706 | 1.61339 | 1.2145 | 3.0635 | 74.54 | -0.2488 | 0.0309 | 0.2797 | 1,053.9783 | 0.148287 | -401.951409 | -401.943248 | -401.942304 | -401.984442 | 31.01 | CC1OC2CC2C1C#N | CC1OC2CC2C1C#N | true | CCC1C(C)CC2CC21 | C1CC2CC2O1 | 123.155 | 31.545 | 0.93338 | 2 | 0 |
60,788 | 2.35856 | 1.18846 | 1.03102 | 2.3219 | 85.08 | -0.2488 | -0.0291 | 0.2197 | 1,281.5823 | 0.177506 | -387.072052 | -387.060975 | -387.06003 | -387.108838 | 40.157 | CC(C=O)C(C)(C)C#C | C#CC(C)(C)C(C)C=O | false | CCC(C)C(C)(C)CC | 124.183 | 37.842 | 1.4808 | 1 | 0 | |
89,666 | 2.86715 | 1.29938 | 1.07969 | 5.2515 | 79.39 | -0.2254 | 0.012 | 0.2374 | 1,164.8143 | 0.147965 | -398.096148 | -398.087294 | -398.08635 | -398.129322 | 33.75 | CC1NC2(CC12N)C#N | CC1NC2(C#N)CC12N | false | CCC12CC(C)C1(C)C2 | C1NC2CC12 | 123.159 | 32.4771 | -0.65832 | 3 | 2 |
43,004 | 2.32424 | 1.70554 | 1.3197 | 3.054 | 70.71 | -0.2423 | -0.0404 | 0.202 | 994.1731 | 0.111693 | -420.592737 | -420.585016 | -420.584072 | -420.625231 | 29.161 | O=C1C2OC2CC1C#C | C#CC1CC2OC2C1=O | false | CCC1CC2CC2C1C | O=C1CCC2OC12 | 122.123 | 30.608 | -0.024 | 2 | 0 |
133,376 | 3.34131 | 1.42936 | 1.00137 | 2.613 | 65.95 | -0.2169 | -0.0266 | 0.1903 | 1,057.4139 | 0.090953 | -490.235732 | -490.228212 | -490.227268 | -490.267708 | 28.451 | NC1=NNC(F)=NC1=N | N=c1nc(F)[nH]nc1N | false | CC1CCC(C)C(C)C1 | N=c1cn[nH]cn1 | 129.098 | 26.6078 | -0.99453 | 4 | 3 |
107,212 | 3.91078 | 1.26023 | 1.13215 | 2.3614 | 77.99 | -0.2264 | 0.0802 | 0.3067 | 1,143.2384 | 0.171493 | -403.093219 | -403.085168 | -403.084224 | -403.125604 | 31.807 | COC12CC1N1CC1C2 | COC12CC3CN3C1C2 | false | CCC12CC3CC3C1C2 | C1C2CC2N2CC12 | 125.171 | 33.256 | 0.2318 | 2 | 0 |
4,747 | 7.15073 | 1.34121 | 1.13068 | 4.4168 | 63.31 | -0.2243 | -0.0723 | 0.152 | 962.2454 | 0.08464 | -414.694677 | -414.687839 | -414.686894 | -414.72576 | 24.716 | NC1=COC(C=O)=N1 | Nc1coc(C=O)n1 | false | CCC1CCC(C)C1 | c1cocn1 | 112.088 | 26.3029 | 0.0693 | 4 | 1 |
80,158 | 2.44978 | 1.60564 | 1.34645 | 5.98 | 69.96 | -0.2359 | -0.0644 | 0.1715 | 1,006.455 | 0.12502 | -437.9238 | -437.915962 | -437.915018 | -437.95624 | 29.666 | CC1C2NC(=O)C(=O)C12 | CC1C2NC(=O)C(=O)C12 | true | CC1CC2C(C)C2C1C | O=C1NC2CC2C1=O | 125.127 | 29.5917 | -0.6802 | 2 | 1 |
68,044 | 2.04224 | 1.89076 | 1.28975 | 1.6317 | 83.81 | -0.2243 | 0.0877 | 0.312 | 1,102.2957 | 0.180023 | -387.021534 | -387.01246 | -387.011516 | -387.054527 | 35.555 | CC12CC(C)(O1)C21CC1 | CC12CC(C)(O1)C21CC1 | true | CC12CC(C)(C1)C21CC1 | C1C2OC1C21CC1 | 124.183 | 34.179 | 1.7179 | 1 | 0 |
35,855 | 2.37285 | 1.64699 | 1.1091 | 1.0987 | 80.88 | -0.2342 | 0.0465 | 0.2807 | 1,123.0612 | 0.158777 | -385.846158 | -385.837558 | -385.836613 | -385.879787 | 32.857 | C#CC1CCOC11CC1 | C#CC1CCOC12CC2 | false | CCC1CCCC12CC2 | C1COC2(C1)CC2 | 122.167 | 34.857 | 1.1887 | 1 | 0 |
119,710 | 2.92298 | 1.03839 | 0.90995 | 0.8875 | 86.83 | -0.2344 | 0.0891 | 0.3235 | 1,438.6183 | 0.204558 | -388.259966 | -388.250149 | -388.249205 | -388.294959 | 36.771 | CCOC12CCC1C2C | CCOC12CCC1C2C | true | CCCC12CCC1C2C | C1CC2CC12 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
97,278 | 2.64853 | 1.11503 | 0.79229 | 1.3621 | 76.1 | -0.2591 | -0.037 | 0.2221 | 1,415.0859 | 0.133252 | -455.198084 | -455.188225 | -455.187281 | -455.233679 | 33.808 | CN=CN(C=O)C(C)=O | CN=CN(C=O)C(C)=O | true | CCCC(CC)C(C)C | 128.131 | 33 | -0.3506 | 3 | 0 | |
23,518 | 4.78034 | 1.33074 | 1.26242 | 1.8399 | 72.18 | -0.2317 | -0.004 | 0.2277 | 984.156 | 0.113753 | -416.655838 | -416.649395 | -416.64845 | -416.68667 | 26.067 | ON=C1C2C3C4C3N2C14 | ON=C1C2C3C4C1N2C34 | false | CCC1C2C3C1C1C2C31 | N=C1C2C3C4C1N2C34 | 122.127 | 29.4045 | -0.4888 | 3 | 1 |
58,368 | 2.32146 | 1.11474 | 0.80093 | 6.2556 | 80.3 | -0.326 | 0.0148 | 0.3408 | 1,428.5619 | 0.157795 | -382.108565 | -382.098369 | -382.097425 | -382.144346 | 35.993 | CC(C)C(CC#N)C#N | CC(C)C(C#N)CC#N | false | CCCC(CC)C(C)C | 122.171 | 34.171 | 1.69586 | 2 | 0 | |
45,854 | 2.54027 | 1.73449 | 1.1649 | 2.5313 | 77.43 | -0.2516 | -0.0265 | 0.2251 | 1,061.7393 | 0.149163 | -401.959362 | -401.951553 | -401.950609 | -401.992182 | 30.062 | O=C1CC=CCC11CN1 | O=C1CC=CCC12CN2 | false | CC1CCCCC12CC2 | O=C1CC=CCC12CN2 | 123.155 | 34.1147 | 0.2475 | 2 | 1 |
28,966 | 2.9931 | 1.5531 | 1.02901 | 3.5242 | 76.4 | -0.2755 | -0.0864 | 0.1891 | 1,074.178 | 0.102673 | -395.799346 | -395.791678 | -395.790733 | -395.83213 | 27.308 | CC1=CN=CN=C1C#N | Cc1cncnc1C#N | false | CCC1CCCCC1C | c1cncnc1 | 119.127 | 31.484 | 0.6567 | 3 | 0 |
103,917 | 3.18157 | 1.12331 | 1.04965 | 0.7269 | 78.76 | -0.2439 | 0.0747 | 0.3186 | 1,262.265 | 0.1799 | -424.194479 | -424.184757 | -424.183813 | -424.228473 | 36.802 | CC12CC(C)(CO)C1O2 | CC1(CO)CC2(C)OC12 | false | CCC1(C)CC2(C)CC12 | C1CC2OC12 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
127,956 | 3.18005 | 1.36572 | 0.96107 | 1.1484 | 71.26 | -0.2378 | -0.0842 | 0.1536 | 1,148.265 | 0.102117 | -466.171379 | -466.163521 | -466.162577 | -466.204403 | 28.173 | CN=C1NN=NC(O)=N1 | CN=c1nc(O)nn[nH]1 | false | CCC1CCCC(C)C1 | N=c1ncnn[nH]1 | 127.107 | 27.3295 | -1.5642 | 5 | 2 |
20,346 | 5.19136 | 2.13236 | 1.52573 | 3.1974 | 65.89 | -0.2292 | -0.0242 | 0.2049 | 762.2258 | 0.098213 | -361.461549 | -361.456082 | -361.455138 | -361.490936 | 21.825 | C1C=CC2=CON=C12 | C1=Cc2conc2C1 | false | C1CC2CCCC2C1 | C1=Cc2conc2C1 | 107.112 | 29.241 | 1.2439 | 2 | 0 |
52,961 | 5.85411 | 0.76539 | 0.72826 | 1.982 | 88.26 | -0.2301 | 0.0293 | 0.2594 | 1,629.7648 | 0.156942 | -385.836318 | -385.826782 | -385.825838 | -385.871838 | 34.348 | CC#CC12CC(C)C1O2 | CC#CC12CC(C)C1O2 | true | CCCC12CC(C)C1C2 | C1CC2OC12 | 122.167 | 34.835 | 1.1871 | 1 | 0 |
61,189 | 3.60233 | 0.84042 | 0.77383 | 2.2463 | 73.02 | -0.3167 | -0.0069 | 0.3098 | 1,444.8283 | 0.134355 | -418.033336 | -418.023462 | -418.022518 | -418.068585 | 34.655 | CC(CC#N)C(O)C#N | CC(CC#N)C(O)C#N | true | CCCC(C)C(C)CC | 124.143 | 31.0138 | 0.42066 | 3 | 1 | |
96,084 | 2.59429 | 1.4948 | 1.11054 | 1.0365 | 78.43 | -0.2408 | 0.082 | 0.3228 | 1,158.3198 | 0.18283 | -424.222259 | -424.213601 | -424.212657 | -424.255049 | 34.374 | CC1OCCC2(O)CC12 | CC1OCCC2(O)CC12 | true | CC1CCCC2(C)CC12 | C1CC2CC2CO1 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
34,045 | 3.20334 | 1.37024 | 1.17828 | 2.5473 | 69.24 | -0.2764 | 0.0189 | 0.2953 | 1,047.5745 | 0.125997 | -437.878468 | -437.871038 | -437.870094 | -437.910428 | 28.333 | N#CC12CC1OCOC2 | N#CC12COCOC1C2 | false | CCC12CCCCC1C2 | C1OCC2CC2O1 | 125.127 | 28.355 | 0.27298 | 3 | 0 |
45,680 | 3.31536 | 1.59489 | 1.13649 | 3.2808 | 76.15 | -0.2098 | -0.0025 | 0.2073 | 1,026.8778 | 0.126777 | -400.792754 | -400.785802 | -400.784858 | -400.824093 | 27.565 | O=C1NC=C2CC=CC12 | O=C1NC=C2CC=CC12 | true | CC1CCC2CCCC12 | O=C1NC=C2CC=CC12 | 121.139 | 33.4727 | 0.5762 | 1 | 1 |
119,327 | 5.10394 | 1.03157 | 1.00458 | 1.5136 | 75.14 | -0.2099 | 0.067 | 0.277 | 1,247.7866 | 0.146261 | -401.808791 | -401.800873 | -401.799929 | -401.841905 | 30.066 | CCOC12C3C4C1N4C23 | CCOC12C3C4C1N4C32 | false | CCCC12C3C4C3C1C42 | C12C3C1N1C2C31 | 123.155 | 31.05 | -0.1599 | 2 | 0 |
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