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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
128,186 | 3.87672 | 1.12867 | 0.8807 | 5.8347 | 81.13 | -0.2076 | -0.0567 | 0.1509 | 1,271.9419 | 0.124618 | -434.044559 | -434.036128 | -434.035183 | -434.078009 | 30.871 | CNC1=CC(=N)ON=C1 | CNc1cnoc(=N)c1 | false | CCC1CCCC(C)C1 | N=c1cccno1 | 125.131 | 31.9044 | 0.19577 | 4 | 2 |
17,473 | 4.23019 | 1.99423 | 1.68772 | 1.1059 | 62.91 | -0.2544 | 0.0688 | 0.3233 | 786.0617 | 0.131187 | -383.710213 | -383.70372 | -383.702776 | -383.740362 | 26.494 | OC12CC1C1OC1C2 | OC12CC3OC3C1C2 | false | CC12CC3CC3C1C2 | C1C2CC2C2OC12 | 112.128 | 26.3348 | -0.0915 | 2 | 1 |
5,408 | 4.93015 | 1.49107 | 1.16123 | 1.5825 | 74.11 | -0.2346 | 0.0039 | 0.2384 | 997.6939 | 0.13266 | -346.665202 | -346.65804 | -346.657095 | -346.697234 | 26.809 | OCC1=CC=CC=C1 | OCc1ccccc1 | false | CCC1CCCCC1 | c1ccccc1 | 108.14 | 32.3648 | 1.1789 | 1 | 1 |
54,089 | 2.57845 | 1.17396 | 0.87262 | 2.544 | 60.91 | -0.2685 | -0.0551 | 0.2134 | 1,249.852 | 0.097819 | -511.014478 | -511.005225 | -511.00428 | -511.049452 | 31.575 | NC(=O)C(OC=O)C=O | NC(=O)C(C=O)OC=O | false | CCCC(CC)C(C)C | 131.087 | 26.1954 | -1.7878 | 4 | 1 | |
33,268 | 15.3627 | 0.44932 | 0.44897 | 1.6834 | 110.84 | -0.2384 | -0.0614 | 0.177 | 2,285.8734 | 0.08696 | -382.187235 | -382.178517 | -382.177573 | -382.221523 | 30.624 | C#CC#CC#CC1CO1 | C#CC#CC#CC1CO1 | true | CCCCCCC1CC1 | C1CO1 | 116.119 | 34.125 | 0.0252 | 1 | 0 |
132,098 | 3.01679 | 1.37906 | 0.95202 | 3.5921 | 73.26 | -0.215 | -0.0366 | 0.1783 | 1,151.837 | 0.112858 | -461.989524 | -461.981665 | -461.980721 | -462.022191 | 29.277 | CC1=C(F)NC(=O)C=C1 | Cc1ccc(=O)[nH]c1F | false | CC1CCC(C)C(C)C1 | O=c1cccc[nH]1 | 127.118 | 31.7577 | 0.82242 | 1 | 1 |
106,378 | 2.89601 | 1.35258 | 1.16844 | 2.1535 | 70.25 | -0.2476 | 0.0598 | 0.3073 | 1,109.343 | 0.160099 | -460.136918 | -460.128846 | -460.127902 | -460.169472 | 32.01 | OCC12CC(O1)C(O)C2 | OCC12CC(O)C(C1)O2 | false | CCC12CC(C)C(C1)C2 | C1CC2CC1O2 | 130.143 | 29.9306 | -0.729 | 3 | 2 |
15,319 | 4.4772 | 1.16458 | 1.02914 | 3.7673 | 60.43 | -0.2566 | -0.059 | 0.1975 | 1,094.2552 | 0.10392 | -419.662847 | -419.654762 | -419.653818 | -419.696554 | 27.214 | O=CCC1OC1C=O | O=CCC1OC1C=O | true | CCCC1CC1CC | C1CO1 | 114.1 | 25.406 | -0.4583 | 3 | 0 |
82,942 | 2.11157 | 1.82775 | 1.45415 | 1.3959 | 81.37 | -0.2298 | 0.0884 | 0.3182 | 1,051.7567 | 0.182936 | -387.054984 | -387.046686 | -387.045742 | -387.087168 | 33.387 | CC1C2OC3CC3C12C | CC1C2OC3CC3C12C | true | CC1C2CC3CC3C12C | C1C2OC3CC3C12 | 124.183 | 34.039 | 1.4297 | 1 | 0 |
86,588 | 3.21821 | 1.13341 | 0.99703 | 15.0248 | 70.15 | -0.1594 | -0.0181 | 0.1413 | 1,207.3525 | 0.147836 | -476.166393 | -476.157485 | -476.156541 | -476.200386 | 33.136 | [NH3+]C1CC(C1O)C([O-])=O | [NH3+]C1CC(C(=O)[O-])C1O | false | CC(C)C1CC(C)C1C | C1CCC1 | 131.131 | 25.7969 | -3.2724 | 3 | 2 |
58,887 | 3.31721 | 1.33363 | 1.0909 | 1.9962 | 75.82 | -0.251 | -0.0036 | 0.2474 | 1,148.7114 | 0.158788 | -423.018883 | -423.010546 | -423.009602 | -423.051587 | 32.699 | CC(O)C12OC1CC=C2 | CC(O)C12C=CCC1O2 | false | CC(C)C12CCCC1C2 | C1=CC2OC2C1 | 126.155 | 33.0418 | 0.4647 | 2 | 1 |
5,485 | 3.46115 | 2.0303 | 1.28997 | 1.4972 | 65.88 | -0.2409 | -0.0505 | 0.1904 | 886.469 | 0.108269 | -378.785008 | -378.77794 | -378.776995 | -378.816398 | 25.483 | CC1=NC=CN1C=O | Cc1nccn1C=O | false | CCC1CCCC1C | c1c[nH]cn1 | 110.116 | 29.1125 | 0.22982 | 3 | 0 |
21,762 | 5.94902 | 2.40366 | 1.71195 | 3.9151 | 49.11 | -0.3049 | -0.0761 | 0.2289 | 641.6143 | 0.050892 | -425.619995 | -425.615165 | -425.614221 | -425.648984 | 17.82 | O1N=CN2N=NN=C12 | c1noc2nnnn12 | false | C1CC2CCCC2C1 | c1noc2nnnn12 | 111.064 | 20.843 | -0.8877 | 6 | 0 |
85,148 | 1.94698 | 1.769 | 1.07606 | 1.6358 | 70.18 | -0.2535 | -0.0531 | 0.2004 | 1,127.2784 | 0.133278 | -458.990893 | -458.981981 | -458.981037 | -459.024994 | 32.664 | CC(=O)C1C(O)CC1=O | CC(=O)C1C(=O)CC1O | false | CC(C)C1C(C)CC1C | O=C1CCC1 | 128.127 | 29.8018 | -0.4747 | 3 | 1 |
114,697 | 3.79894 | 1.08413 | 0.97008 | 1.0283 | 78.96 | -0.2386 | 0.0946 | 0.3332 | 1,322.9244 | 0.181036 | -424.221393 | -424.212237 | -424.211293 | -424.255273 | 34.711 | CCC1OC2CC2(C)O1 | CCC1OC2CC2(C)O1 | true | CCC1CC2CC2(C)C1 | C1OC2CC2O1 | 128.171 | 33.059 | 1.3003 | 2 | 0 |
108,623 | 2.39059 | 1.39388 | 1.02887 | 2.5971 | 81.99 | -0.2257 | 0.0122 | 0.2379 | 1,222.6664 | 0.171517 | -403.131709 | -403.122838 | -403.121893 | -403.165354 | 33.688 | CC1=C(CO)CC2NC12 | CC1=C(CO)CC2NC12 | true | CCC1CC2CC2C1C | C1=CC2NC2C1 | 125.171 | 35.1145 | 0.0393 | 2 | 2 |
23,432 | 2.59101 | 1.1462 | 0.95175 | 1.1735 | 83.61 | -0.2282 | 0.0153 | 0.2435 | 1,324.0754 | 0.17 | -403.081405 | -403.072312 | -403.071367 | -403.115582 | 34.419 | CCC1C2CC(=NO)C12 | CCC1C2CC(=NO)C12 | true | CCC1CC2C(CC)C12 | N=C1CC2CC12 | 125.171 | 34.5995 | 1.4925 | 2 | 1 |
112,598 | 3.23481 | 0.91849 | 0.83955 | 1.6934 | 78.31 | -0.255 | 0.0331 | 0.288 | 1,421.7922 | 0.156378 | -422.970763 | -422.960926 | -422.959982 | -423.00558 | 36.596 | OCC1CC(O)(C1)C#C | C#CC1(O)CC(CO)C1 | false | CCC1CC(C)(CC)C1 | C1CCC1 | 126.155 | 33.5926 | -0.247 | 2 | 2 |
65,939 | 2.22609 | 1.4797 | 1.38038 | 3.1218 | 79.81 | -0.246 | 0.0206 | 0.2666 | 1,083.2354 | 0.159064 | -382.049979 | -382.041123 | -382.040179 | -382.083281 | 33.641 | CC1(NCC11CC1)C#N | CC1(C#N)NCC12CC2 | false | CCC1(C)CCC12CC2 | C1CC12CNC2 | 122.171 | 33.6877 | 0.65208 | 2 | 1 |
20,521 | 5.05805 | 1.60252 | 1.22612 | 2.8941 | 60.79 | -0.2565 | -0.0527 | 0.2037 | 912.4895 | 0.096953 | -394.80808 | -394.801057 | -394.800113 | -394.839939 | 24.523 | CC(=O)C1=NNN=C1 | CC(=O)c1cn[nH]n1 | false | CC(C)C1CCCC1 | c1cn[nH]n1 | 111.104 | 26.3872 | 0.0073 | 3 | 1 |
25,699 | 3.63445 | 0.97281 | 0.7711 | 1.7934 | 85.71 | -0.1938 | 0.0185 | 0.2122 | 1,440.6227 | 0.124255 | -400.764815 | -400.755753 | -400.754809 | -400.799782 | 32.727 | CC#CC1=CNC=C1O | CC#Cc1c[nH]cc1O | false | CCCC1CCCC1C | c1cc[nH]c1 | 121.139 | 35.0095 | 1.0917 | 1 | 2 |
178 | 8.35402 | 2.38993 | 1.87981 | 0.6411 | 54.16 | -0.2383 | -0.0315 | 0.2068 | 618.9851 | 0.081951 | -285.217962 | -285.211126 | -285.210182 | -285.248449 | 23.675 | CC(=NO)C#C | C#CC(C)=NO | false | CCC(C)CC | 83.09 | 23.7285 | 0.4697 | 2 | 1 | |
132,059 | 2.36076 | 1.87091 | 1.04466 | 4.9787 | 72.22 | -0.1964 | -0.0294 | 0.167 | 1,046.2935 | 0.101344 | -477.996715 | -477.989099 | -477.988154 | -478.028653 | 29.409 | NC1=C(F)C(=N)OC=C1 | N=c1occc(N)c1F | false | CC1CCCC(C)C1C | N=c1cccco1 | 128.106 | 28.9331 | 0.48037 | 3 | 2 |
12,026 | 3.9671 | 1.32474 | 1.2559 | 0.5363 | 73.35 | -0.2311 | 0.0813 | 0.3123 | 1,063.388 | 0.163736 | -365.012404 | -365.003867 | -365.002922 | -365.045191 | 32.377 | CC1(O)CC1N1CC1 | CC1(O)CC1N1CC1 | true | CC1(C)CC1C1CC1 | C1CC1N1CC1 | 113.16 | 30.6018 | -0.1747 | 2 | 1 |
45,503 | 4.40683 | 1.34505 | 1.08407 | 2.3209 | 73.07 | -0.244 | 0.0031 | 0.2471 | 1,072.6969 | 0.128147 | -434.102679 | -434.095873 | -434.094929 | -434.13391 | 27.031 | N=C1NC2=NCCC2O1 | N=C1NC2=NCCC2O1 | true | CC1CC2CCCC2C1 | N=C1NC2=NCCC2O1 | 125.131 | 32.6544 | -0.28823 | 3 | 2 |
6,464 | 3.76395 | 1.36236 | 1.2427 | 4.0187 | 72.11 | -0.2439 | 0.0391 | 0.2831 | 1,063.229 | 0.164274 | -365.099941 | -365.091185 | -365.09024 | -365.13318 | 32.703 | CCC1(C)CC(=O)N1 | CCC1(C)CC(=O)N1 | true | CCC1(C)CC(C)C1 | O=C1CCN1 | 113.16 | 31.4557 | 0.675 | 1 | 1 |
77,098 | 2.8905 | 1.20709 | 0.98151 | 1.8445 | 82.7 | -0.2325 | 0.023 | 0.2555 | 1,260.1485 | 0.156691 | -385.822876 | -385.813773 | -385.812829 | -385.856922 | 34.559 | CC1C(OC11CC1)C#C | C#CC1OC2(CC2)C1C | false | CCC1CC2(CC2)C1C | C1CC2(CC2)O1 | 122.167 | 34.835 | 1.1871 | 1 | 0 |
99,485 | 2.51472 | 1.06267 | 0.77715 | 2.9176 | 73.27 | -0.2827 | -0.0491 | 0.2336 | 1,445.1172 | 0.144768 | -439.115797 | -439.105604 | -439.10466 | -439.152438 | 35.386 | CCC(C#N)C(=O)CO | CCC(C#N)C(=O)CO | true | CCC(C)C(CC)CC | 127.143 | 31.4868 | 0.09758 | 3 | 1 | |
70,853 | 3.5431 | 1.56929 | 1.3145 | 1.3882 | 77.45 | -0.2139 | 0.0727 | 0.2866 | 1,008.4655 | 0.159652 | -385.844578 | -385.837156 | -385.836211 | -385.875683 | 31.19 | CC12CC3(O)C4C1C2C34 | CC12CC3(O)C4C1C2C43 | false | CC12CC3(C)C4C1C2C43 | C1C2C3C2C2C1C32 | 122.167 | 31.6338 | 0.6331 | 1 | 1 |
49,380 | 2.4223 | 1.40082 | 0.96644 | 4.3077 | 66.03 | -0.2793 | -0.0587 | 0.2206 | 1,139.6726 | 0.088382 | -452.788567 | -452.780438 | -452.779494 | -452.822145 | 27.98 | O=CN1C(CC1=O)C#N | N#CC1CC(=O)N1C=O | false | CCC1CC(C)C1CC | O=C1CCN1 | 124.099 | 26.928 | -0.73272 | 3 | 0 |
121,923 | 4.17181 | 0.62023 | 0.60013 | 1.9267 | 79.86 | -0.2439 | 0.0604 | 0.3044 | 1,969.0334 | 0.202444 | -462.551963 | -462.540443 | -462.539499 | -462.58933 | 40.697 | COCCC(O)C(C)O | COCCC(O)C(C)O | true | CCCCC(C)C(C)C | 134.175 | 34.1806 | -0.2354 | 3 | 2 | |
27,300 | 3.22009 | 1.35088 | 0.9573 | 5.0021 | 72.56 | -0.2279 | -0.0319 | 0.196 | 1,163.3375 | 0.112284 | -457.810323 | -457.802273 | -457.801329 | -457.842871 | 30.147 | CC1=CC(=O)C(O)=CO1 | Cc1cc(=O)c(O)co1 | false | CC1CCC(C)C(C)C1 | O=c1ccocc1 | 126.111 | 31.3798 | 0.65382 | 3 | 1 |
95,538 | 2.66187 | 1.36128 | 1.05957 | 3.9221 | 84.01 | -0.2145 | -0.0007 | 0.2138 | 1,192.51 | 0.172635 | -403.200837 | -403.192325 | -403.191381 | -403.233896 | 32.571 | CC1CCC=CN1C=O | CC1CCC=CN1C=O | true | CCC1CCCCC1C | C1=CNCCC1 | 125.171 | 35.739 | 1.1408 | 1 | 0 |
43,245 | 3.62483 | 1.76496 | 1.43364 | 4.7887 | 74.8 | -0.232 | -0.0596 | 0.1724 | 895.0738 | 0.126398 | -400.69644 | -400.690121 | -400.689177 | -400.726973 | 25.943 | O=C1C=C2CC3CN1C23 | O=C1C=C2CC3CN1C23 | true | CC1CC2CC3CC1C23 | O=C1C=C2CC3CN1C23 | 121.139 | 31.691 | 0.1571 | 1 | 0 |
41,216 | 2.31722 | 1.92318 | 1.1323 | 3.9075 | 79.07 | -0.2351 | -0.0074 | 0.2277 | 1,069.4335 | 0.149024 | -401.925032 | -401.917348 | -401.916404 | -401.957984 | 29.456 | C1CC23NC4(COC24)C13 | C1CC23NC4(COC24)C13 | true | C1CC23CC4(CCC24)C13 | C1CC23NC4(COC24)C13 | 123.155 | 31.0617 | -0.1104 | 2 | 1 |
13,970 | 5.52733 | 1.07638 | 0.99994 | 0.2701 | 83.91 | -0.2168 | 0.0474 | 0.2642 | 1,238.9471 | 0.15338 | -310.622684 | -310.614349 | -310.613405 | -310.657172 | 30.184 | CC#CC12CC1CC2 | CC#CC12CCC1C2 | false | CCCC12CCC1C2 | C1CC2CC12 | 106.168 | 33.224 | 1.8098 | 0 | 0 |
9,981 | 2.63042 | 1.67761 | 1.10783 | 3.2628 | 62.03 | -0.2768 | -0.0438 | 0.233 | 1,008.9889 | 0.095255 | -394.809857 | -394.801793 | -394.800849 | -394.843483 | 26.987 | N=CN(CC#N)C=O | N#CCN(C=N)C=O | false | CCCC(CC)CC | 111.104 | 27.1667 | -0.42455 | 3 | 1 | |
82,958 | 3.07382 | 1.51775 | 1.43324 | 1.3001 | 74.68 | -0.2371 | 0.0782 | 0.3153 | 1,009.3659 | 0.159619 | -422.979627 | -422.971924 | -422.97098 | -423.011702 | 30.491 | CC1C2OC3CC3OC12 | CC1C2OC3CC3OC12 | true | CC1C2CC3CC3CC12 | C1C2OC3CC3OC12 | 126.155 | 31.103 | 0.561 | 2 | 0 |
28,293 | 4.94975 | 1.22706 | 0.99538 | 1.2828 | 87.9 | -0.1928 | 0.0022 | 0.195 | 1,190.399 | 0.149611 | -364.863747 | -364.85612 | -364.855175 | -364.895762 | 29.87 | CC1=CN2C=CCC2=C1 | Cc1cc2n(c1)C=CC2 | false | CC1CC2CCCC2C1 | C1=Cn2cccc2C1 | 119.167 | 38.203 | 1.82332 | 1 | 0 |
55,001 | 2.76395 | 1.28147 | 1.11117 | 3.2677 | 74.21 | -0.2434 | -0.0312 | 0.2122 | 1,182.4047 | 0.144193 | -439.110218 | -439.100323 | -439.099379 | -439.14626 | 34.287 | CC(=O)C1CN1C(C)=O | CC(=O)C1CN1C(C)=O | true | CC(C)C1CC1C(C)C | C1CN1 | 127.143 | 31.856 | -0.1939 | 2 | 0 |
120,939 | 3.33469 | 0.91619 | 0.83255 | 2.0096 | 79.62 | -0.2463 | 0.0776 | 0.3238 | 1,474.358 | 0.180942 | -424.178226 | -424.168633 | -424.167688 | -424.213045 | 35.414 | COCC1CC2CC12O | COCC1CC2CC12O | true | CCCC1CC2CC12C | C1CC2CC12 | 128.171 | 33.0398 | 0.4037 | 2 | 1 |
63,648 | 3.81262 | 0.7683 | 0.73941 | 0.1545 | 93.76 | -0.2519 | 0.0888 | 0.3407 | 1,708.8755 | 0.227731 | -352.339426 | -352.329071 | -352.328127 | -352.375139 | 39.305 | CC1(C)CC1CC1CC1 | CC1(C)CC1CC1CC1 | true | CC1(C)CC1CC1CC1 | C1CC1CC1CC1 | 124.227 | 39.229 | 2.8326 | 0 | 0 |
55,726 | 2.40085 | 1.36985 | 1.12931 | 2.561 | 74.52 | -0.2458 | -0.0156 | 0.2302 | 1,172.8894 | 0.144718 | -439.090167 | -439.08076 | -439.079815 | -439.124753 | 33.959 | CC(=N)OC1(CC1)C=O | CC(=N)OC1(C=O)CC1 | false | CCC1(CC(C)C)CC1 | C1CC1 | 127.143 | 32.5147 | 0.73167 | 3 | 1 |
49,636 | 2.92483 | 1.58186 | 1.46657 | 2.6435 | 78.13 | -0.2418 | -0.0205 | 0.2213 | 980.8878 | 0.160581 | -385.856435 | -385.849179 | -385.848235 | -385.888424 | 28.765 | O=CC1C2CC3CC1C23 | O=CC1C2CC3CC1C32 | false | CCC1C2CC3CC1C32 | C1C2CC3CC1C23 | 122.167 | 32.748 | 1.0873 | 1 | 0 |
53,552 | 4.45484 | 0.82103 | 0.76042 | 1.9296 | 83.51 | -0.2306 | 0.0548 | 0.2854 | 1,551.0438 | 0.157512 | -385.824302 | -385.814911 | -385.813967 | -385.860647 | 33.519 | CC#CCC12CC1CO2 | CC#CCC12CC1CO2 | true | CCCCC12CCC1C2 | C1OC2CC12 | 122.167 | 34.857 | 1.1887 | 1 | 0 |
70,163 | 2.68998 | 1.7226 | 1.19657 | 5.3603 | 66.12 | -0.2548 | -0.0815 | 0.1733 | 1,007.4652 | 0.11181 | -457.800537 | -457.792738 | -457.791793 | -457.832882 | 29.07 | CC12CC1OC(=O)C2=O | CC12CC1OC(=O)C2=O | true | CC1CC2CC2(C)C1C | O=C1OC2CC2C1=O | 126.111 | 27.611 | -0.1091 | 3 | 0 |
1,370 | 7.97173 | 1.58911 | 1.32499 | 5.2935 | 57.62 | -0.2552 | -0.0515 | 0.2037 | 824.0097 | 0.07735 | -339.419688 | -339.412572 | -339.411628 | -339.451361 | 24.356 | N=C(NC=O)C#C | C#CC(=N)NC=O | false | CCCC(C)CC | 96.089 | 25.7594 | -0.65713 | 2 | 2 | |
80,820 | 2.05707 | 1.70049 | 1.23033 | 2.2502 | 69.14 | -0.2497 | 0.0021 | 0.2518 | 1,041.8004 | 0.110203 | -457.648528 | -457.640373 | -457.639429 | -457.680974 | 31.547 | OC1C2OC1(C#C)C2O | C#CC12OC(C1O)C2O | false | CCC12CC(C1C)C2C | C1C2CC1O2 | 126.111 | 28.4506 | -1.5074 | 3 | 2 |
99,159 | 4.14365 | 0.78213 | 0.69348 | 5.3675 | 70.92 | -0.2421 | 0.0241 | 0.2662 | 1,590.9753 | 0.1461 | -476.224853 | -476.215226 | -476.214282 | -476.260578 | 34.554 | OCC(=O)NC1CC1O | O=C(CO)NC1CC1O | false | CCC(C)CC1CC1C | C1CC1 | 131.131 | 29.6403 | -1.7719 | 3 | 3 |
77,025 | 2.9212 | 1.08204 | 0.98159 | 2.5373 | 73.93 | -0.2673 | -0.0084 | 0.259 | 1,225.2211 | 0.123448 | -396.920441 | -396.911337 | -396.910393 | -396.955062 | 31.884 | CN1C(CC#N)C1C#N | CN1C(C#N)C1CC#N | false | CCCC1C(C)C1CC | C1CN1 | 121.143 | 31.182 | 0.10626 | 3 | 0 |
15,042 | 3.58077 | 1.57176 | 1.16197 | 2.1825 | 70.78 | -0.2366 | -0.0728 | 0.1638 | 1,022.2208 | 0.128465 | -379.890486 | -379.881971 | -379.881027 | -379.924208 | 29.392 | CN=C(C=O)N1CC1 | CN=C(C=O)N1CC1 | true | CCC(CC)C1CC1 | C1CN1 | 112.132 | 30.996 | -0.4708 | 2 | 0 |
34,539 | 4.06469 | 1.14386 | 0.96108 | 3.5743 | 82.2 | -0.2379 | -0.0482 | 0.1897 | 1,196.1258 | 0.138315 | -380.869721 | -380.862189 | -380.861244 | -380.901886 | 28.943 | N#CC1=CC2CN2CC1 | N#CC1=CC2CN2CC1 | true | CCC1CCC2CC2C1 | C1=CC2CN2CC1 | 120.155 | 33.674 | 0.52428 | 2 | 0 |
111,760 | 3.08246 | 1.08019 | 0.93037 | 1.2494 | 79.33 | -0.223 | 0.0696 | 0.2926 | 1,367.8984 | 0.180652 | -424.167686 | -424.158061 | -424.157117 | -424.202591 | 35.112 | CCC1C2OCC12OC | CCC1C2OCC12OC | true | CCC1C2CCC12CC | C1OC2CC12 | 128.171 | 33.261 | 0.8102 | 2 | 0 |
39,505 | 2.47389 | 1.81698 | 1.25406 | 1.6862 | 71.26 | -0.2281 | 0.0727 | 0.3008 | 1,025.8826 | 0.160854 | -460.115946 | -460.108329 | -460.107385 | -460.147837 | 30.246 | C1C2OCCOCOC12 | C1COC2CC2OCO1 | false | C1CCCC2CC2CC1 | C1COC2CC2OCO1 | 130.143 | 30.049 | 0.1482 | 3 | 0 |
8,605 | 2.11538 | 2.0684 | 1.48971 | 3.7181 | 69.44 | -0.2868 | 0.0038 | 0.2905 | 912.0254 | 0.091818 | -324.256068 | -324.247448 | -324.246504 | -324.28874 | 31.068 | CC(C#C)(C#C)C#N | C#CC(C)(C#C)C#N | false | CCC(C)(CC)CC | 103.124 | 31.386 | 0.78268 | 1 | 0 | |
91,143 | 2.70636 | 1.33449 | 1.15971 | 0.2648 | 91.1 | -0.2223 | 0.033 | 0.2554 | 1,217.6545 | 0.206962 | -351.171624 | -351.162877 | -351.161933 | -351.20484 | 34.633 | CC1CC2C=C(C)CC12 | CC1=CC2CC(C)C2C1 | false | CC1CC2CC(C)C2C1 | C1=CC2CCC2C1 | 122.211 | 39.135 | 2.6086 | 0 | 0 |
3,636 | 9.55607 | 1.92129 | 1.59967 | 2.2269 | 60.69 | -0.2281 | -0.0002 | 0.228 | 706.3058 | 0.08027 | -302.288055 | -302.282301 | -302.281357 | -302.31742 | 21.484 | C#CC1=CNN=C1 | C#Cc1cn[nH]c1 | false | CCC1CCCC1 | c1cn[nH]c1 | 92.101 | 26.5227 | 0.391 | 1 | 1 |
129,117 | 5.12243 | 1.37554 | 1.09182 | 2.1717 | 69.4 | -0.2307 | -0.0133 | 0.2174 | 1,017.9462 | 0.105009 | -429.079984 | -429.073118 | -429.072174 | -429.111783 | 25.482 | N=C1CN2N=CN=C2N1 | N=C1Cn2ncnc2N1 | false | CC1CC2CCCC2C1 | N=C1Cn2ncnc2N1 | 123.119 | 31.3714 | -0.31913 | 4 | 2 |
42,128 | 1.87521 | 1.79634 | 1.07863 | 1.1481 | 87.55 | -0.2328 | 0.0272 | 0.26 | 1,213.9391 | 0.208179 | -388.288053 | -388.279375 | -388.278431 | -388.321106 | 34.28 | C1CCC=CCCOC1 | C1=CCCOCCCC1 | false | C1CCCCCCCC1 | C1=CCCOCCCC1 | 126.199 | 38.427 | 2.1332 | 1 | 0 |
10,837 | 4.7585 | 1.54249 | 1.223 | 3.9208 | 61.54 | -0.253 | 0.0081 | 0.2611 | 963.838 | 0.130676 | -420.911743 | -420.904221 | -420.903277 | -420.943704 | 27.488 | CC1COC(=O)CO1 | CC1COC(=O)CO1 | true | CC1CCC(C)CC1 | O=C1COCCO1 | 116.116 | 26.373 | -0.0517 | 3 | 0 |
85,629 | 3.24835 | 1.0461 | 0.86644 | 0.8211 | 95.1 | -0.2235 | -0.0148 | 0.2087 | 1,398.9726 | 0.181608 | -349.950003 | -349.940571 | -349.939627 | -349.983817 | 36.337 | CC1CC(=CC1C)C#C | C#CC1=CC(C)C(C)C1 | false | CCC1CC(C)C(C)C1 | C1=CCCC1 | 120.195 | 39.861 | 2.2219 | 0 | 0 |
82,443 | 2.71661 | 1.70025 | 1.22964 | 1.4474 | 75.08 | -0.2282 | 0.0635 | 0.2917 | 1,045.2449 | 0.158372 | -422.971651 | -422.963273 | -422.962328 | -423.003849 | 33.47 | CC12CC3C1C2(O)C3O | CC12CC3C(O)C1(O)C32 | false | CC1C2CC3(C)C2C13C | C1C2CC3C1C23 | 126.155 | 30.6606 | -0.252 | 2 | 2 |
92,804 | 3.26842 | 1.56342 | 1.27655 | 3.798 | 79.81 | -0.2367 | 0.0089 | 0.2456 | 1,035.116 | 0.161146 | -382.015035 | -382.007626 | -382.006681 | -382.046558 | 29.872 | CC1CN=C2C1C1CN21 | CC1CN=C2C1C1CN21 | true | CC1CCC2C3CC3C12 | C1CC2C(=N1)N1CC21 | 122.171 | 35.45 | 0.3486 | 2 | 0 |
116,586 | 5.71282 | 0.79239 | 0.70869 | 1.1525 | 76.47 | -0.2505 | -0.0416 | 0.2089 | 1,578.122 | 0.14587 | -439.121456 | -439.112266 | -439.111322 | -439.157869 | 32.354 | CCN=C1CC(=O)CO1 | CCN=C1CC(=O)CO1 | true | CCCC1CCC(C)C1 | N=C1CC(=O)CO1 | 127.143 | 33.552 | 0.3942 | 3 | 0 |
121,792 | 3.19038 | 0.7046 | 0.6678 | 3.5245 | 83.06 | -0.2738 | 0.0432 | 0.317 | 1,758.6112 | 0.191916 | -404.368158 | -404.357015 | -404.356071 | -404.404776 | 39.76 | CC(C)(CCCO)C#N | CC(C)(C#N)CCCO | false | CCCCC(C)(C)CC | 127.187 | 35.7138 | 1.30868 | 2 | 1 | |
109,774 | 1.9478 | 1.36467 | 0.96343 | 2.3953 | 82.47 | -0.2332 | 0.0651 | 0.2983 | 1,353.6797 | 0.203028 | -425.39814 | -425.387302 | -425.386358 | -425.434007 | 39.563 | COC1C(O)C1C(C)C | COC1C(O)C1C(C)C | true | CCC1C(C)C1C(C)C | C1CC1 | 130.187 | 35.1318 | 0.6481 | 2 | 1 |
55,573 | 4.12912 | 0.87989 | 0.72964 | 2.3516 | 74.55 | -0.2531 | 0.0053 | 0.2584 | 1,469.9057 | 0.123309 | -434.083508 | -434.073928 | -434.072984 | -434.118725 | 34.579 | NC(=O)NC(=N)CC#C | C#CCC(=N)NC(N)=O | false | CCCC(C)CC(C)C | 125.131 | 33.8958 | -0.34473 | 2 | 3 | |
33,609 | 5.08488 | 1.32549 | 1.31788 | 5.2629 | 74.24 | -0.2521 | -0.0014 | 0.2507 | 966.1917 | 0.115017 | -379.592935 | -379.586721 | -379.585777 | -379.623515 | 25.081 | N#CC12C3C1C1CC3N21 | N#CC12C3C4CC(C31)N42 | false | CCC12C3C4CC3C1C42 | C1C2C3C4C1N2C34 | 118.139 | 29.356 | -0.03512 | 2 | 0 |
20,009 | 4.43776 | 1.36022 | 1.1875 | 3.0136 | 62.57 | -0.2585 | -0.0456 | 0.2129 | 998.4349 | 0.118099 | -399.748266 | -399.740734 | -399.73979 | -399.78065 | 26.812 | O=CC1OC1C1CN1 | O=CC1OC1C1CN1 | true | CCC1CC1C1CC1 | C1NC1C1CO1 | 113.116 | 26.5157 | -1.0755 | 3 | 1 |
147 | 18.45912 | 3.25271 | 3.1231 | 2.3951 | 36.8 | -0.2636 | -0.0418 | 0.2217 | 402.0419 | 0.066465 | -267.060326 | -267.055484 | -267.05454 | -267.088115 | 15.818 | O=CC1CO1 | O=CC1CO1 | true | CCC1CC1 | C1CO1 | 72.063 | 15.804 | -0.4159 | 2 | 0 |
118,716 | 3.854 | 0.89224 | 0.85572 | 2.2029 | 82.11 | -0.2256 | 0.0829 | 0.3085 | 1,453.6404 | 0.193996 | -404.29775 | -404.288291 | -404.287347 | -404.332021 | 35.898 | CC1(CCO)C2CCN12 | CC1(CCO)C2CCN21 | false | CCCC1(C)C2CCC21 | C1CN2CC12 | 127.187 | 35.2188 | 0.2154 | 2 | 1 |
94,996 | 2.81625 | 1.69653 | 1.32239 | 1.1002 | 77.74 | -0.2302 | 0.0786 | 0.3088 | 1,012.5234 | 0.173797 | -403.108295 | -403.100933 | -403.099989 | -403.139713 | 30.378 | OC1CCN2C3CC1C23 | OC1CCN2C3CC1C32 | false | CC1CCC2C3CC1C23 | C1CC2CC3C2N3C1 | 125.171 | 33.0128 | -0.1763 | 2 | 1 |
2,505 | 3.35505 | 2.17105 | 1.39065 | 4.366 | 58.34 | -0.3386 | -0.0102 | 0.3284 | 833.2195 | 0.101328 | -303.525517 | -303.51799 | -303.517045 | -303.55734 | 25.66 | CCC(C#N)C#N | CCC(C#N)C#N | true | CCC(CC)CC | 94.117 | 25.007 | 1.05976 | 2 | 0 | |
44,623 | 4.01012 | 1.41796 | 1.35046 | 2.5247 | 75.36 | -0.2184 | -0.0096 | 0.2088 | 992.6587 | 0.151151 | -401.946192 | -401.939716 | -401.938772 | -401.976869 | 26.972 | O=C1CN2C3CCC2C13 | O=C1CN2C3CCC2C13 | true | CC1CC2C3CCC2C13 | O=C1CN2C3CCC2C13 | 123.155 | 32.013 | 0.0319 | 2 | 0 |
40,582 | 3.90205 | 1.39689 | 1.31955 | 1.4964 | 74.27 | -0.2265 | 0.0793 | 0.3058 | 1,009.9233 | 0.149075 | -401.834832 | -401.82786 | -401.826915 | -401.86647 | 27.831 | C1OC1C1C2C3CN1C23 | C1OC1C1C2C3CN1C32 | false | C1CC1C1C2CC3C2C31 | C1OC1C1C2C3CN1C32 | 123.155 | 31.002 | -0.3024 | 2 | 0 |
65,303 | 2.71131 | 1.32497 | 1.1061 | 2.8011 | 75.44 | -0.2425 | 0.0243 | 0.2668 | 1,134.9429 | 0.133294 | -421.741815 | -421.732964 | -421.732019 | -421.775303 | 33.185 | OC1(CC11COC1)C#C | C#CC1(O)CC12COC2 | false | CCC1(C)CC12CCC2 | C1CC12COC2 | 124.139 | 31.6518 | -0.229 | 2 | 1 |
57,858 | 2.95189 | 1.11455 | 0.88991 | 4.181 | 75.53 | -0.2327 | -0.0157 | 0.217 | 1,314.1946 | 0.146021 | -435.262098 | -435.251673 | -435.250729 | -435.298147 | 35.979 | CN(C)C(=N)C(O)C#N | CN(C)C(=N)C(O)C#N | true | CCC(C)C(C)C(C)C | 127.147 | 33.0335 | -0.59025 | 3 | 2 | |
43,753 | 4.26487 | 0.99784 | 0.91175 | 3.5128 | 75.17 | -0.2486 | 0.0063 | 0.2549 | 1,263.5179 | 0.123215 | -400.707389 | -400.699171 | -400.698227 | -400.740624 | 31.143 | O=C1NC2(CC#C)CC12 | C#CCC12CC1C(=O)N2 | false | CCCC12CC(C)C1C2 | O=C1NC2CC12 | 121.139 | 32.4307 | -0.1018 | 1 | 1 |
79,615 | 2.33208 | 1.87742 | 1.4676 | 3.5325 | 72.17 | -0.2221 | -0.0382 | 0.1839 | 955.9663 | 0.136714 | -417.951401 | -417.943785 | -417.942841 | -417.983531 | 29.346 | CN1C2C3NC3C(=O)C12 | CN1C2C(=O)C3NC3C21 | false | CC1C2CC2C2C(C)C12 | O=C1C2NC2C2NC12 | 124.143 | 31.0577 | -1.4079 | 3 | 1 |
2,121 | 3.62739 | 3.16869 | 1.77308 | 4.5164 | 53.99 | -0.2314 | -0.088 | 0.1434 | 677.7872 | 0.101832 | -344.494043 | -344.487816 | -344.486872 | -344.524385 | 22.671 | O=C1CCCC1=O | O=C1CCCC1=O | true | CC1CCCC1C | O=C1CCCC1=O | 98.101 | 23.865 | 0.3085 | 2 | 0 |
9,412 | 5.83791 | 0.68028 | 0.6383 | 2.6318 | 75.34 | -0.2622 | 0.0769 | 0.3391 | 1,754.1957 | 0.197979 | -387.33526 | -387.324546 | -387.323601 | -387.371631 | 37.297 | CC(CO)CCCO | CC(CO)CCCO | true | CCCCC(C)CC | 118.176 | 32.5696 | 0.3873 | 2 | 2 | |
121,024 | 2.87858 | 1.14586 | 0.91168 | 2.2503 | 76.27 | -0.2539 | 0.0227 | 0.2766 | 1,343.5881 | 0.170494 | -440.30643 | -440.297096 | -440.296152 | -440.34131 | 33.605 | CCOC1OC=NC1C | CCOC1OC=NC1C | true | CCCC1CCCC1C | C1=NCCO1 | 129.159 | 34.453 | 0.796 | 3 | 0 |
72,558 | 2.31337 | 1.83983 | 1.42895 | 2.8713 | 80.99 | -0.2298 | -0.007 | 0.2228 | 1,024.8396 | 0.184564 | -387.145034 | -387.137094 | -387.13615 | -387.177051 | 32.146 | CC12CCC(CC1=O)C2 | CC12CCC(CC1=O)C2 | true | CC1CC2CCC1(C)C2 | O=C1CC2CCC1C2 | 124.183 | 35.072 | 1.7656 | 1 | 0 |
79,089 | 2.89824 | 1.59948 | 1.36837 | 0.3246 | 86.86 | -0.2152 | 0.01 | 0.2253 | 1,053.4441 | 0.182941 | -349.911065 | -349.903074 | -349.90213 | -349.942874 | 32.692 | CC1C2C3C=CC2C13C | CC1C2C3C=CC2C13C | true | CC1C2C3CCC2C13C | C1=CC2C3CC2C13 | 120.195 | 36.881 | 2.0744 | 0 | 0 |
22,654 | 4.92946 | 0.85677 | 0.78868 | 1.8872 | 78.71 | -0.2309 | -0.0516 | 0.1792 | 1,394.3954 | 0.12337 | -437.867038 | -437.858576 | -437.857632 | -437.901366 | 30.603 | ON=C1CC(C=O)C=C1 | O=CC1C=CC(=NO)C1 | false | CCC1CCC(CC)C1 | N=C1C=CCC1 | 125.127 | 32.5325 | 0.5916 | 3 | 1 |
16,978 | 4.00455 | 2.32752 | 2.18492 | 1.823 | 69.09 | -0.2249 | 0.0056 | 0.2305 | 705.7477 | 0.131683 | -346.468195 | -346.46248 | -346.461536 | -346.497488 | 24.45 | C1OC2C3CC12C=C3 | C1=CC23COC2C1C3 | false | C1CC23CCC2C1C3 | C1=CC23COC2C1C3 | 108.14 | 29.42 | 0.9613 | 1 | 0 |
31,650 | 3.593 | 1.10253 | 0.8556 | 1.5274 | 76.6 | -0.1676 | 0.0622 | 0.2298 | 1,341.7242 | 0.148253 | -435.30214 | -435.292704 | -435.29176 | -435.336492 | 34.013 | CNC1=CN(C)C(O)=N1 | CNc1cn(C)c(O)n1 | false | CCC1CC(C)C(C)C1 | c1c[nH]cn1 | 127.147 | 34.4195 | 0.1674 | 4 | 2 |
43,064 | 3.47771 | 1.86602 | 1.63327 | 3.6803 | 66.76 | -0.2201 | -0.0241 | 0.196 | 830.2477 | 0.114497 | -420.581615 | -420.575721 | -420.574777 | -420.611819 | 24.444 | O=C1C2OC3C4C3C1C24 | O=C1C2OC3C4C1C2C34 | false | CC1C2CC3C4C1C2C34 | O=C1C2OC3C4C1C2C34 | 122.123 | 27.628 | -0.1715 | 2 | 0 |
93,333 | 2.34267 | 1.58162 | 1.06882 | 5.1811 | 77.6 | -0.246 | -0.0211 | 0.2249 | 1,154.7621 | 0.160699 | -419.263978 | -419.255407 | -419.254463 | -419.297239 | 32.137 | CC1CCC(=N)N1C=O | CC1CCC(=N)N1C=O | true | CCC1C(C)CCC1C | N=C1CCCN1 | 126.159 | 34.3257 | 0.60437 | 2 | 1 |
128,154 | 2.97897 | 1.2571 | 0.89018 | 3.0902 | 75.53 | -0.2233 | -0.0641 | 0.1592 | 1,235.7587 | 0.113542 | -450.132996 | -450.124526 | -450.123582 | -450.166601 | 29.637 | CNC1=C(NN=N1)C=O | CNc1nn[nH]c1C=O | false | CCC1CCCC1CC | c1c[nH]nn1 | 126.119 | 31.3169 | -0.3411 | 4 | 2 |
47,516 | 2.67258 | 1.81583 | 1.32841 | 3.2084 | 72.71 | -0.2575 | 0.0072 | 0.2648 | 984.8531 | 0.150609 | -439.078707 | -439.071535 | -439.070591 | -439.110247 | 28.569 | N=C1OCCC2CC1O2 | N=C1OCCC2CC1O2 | true | CC1CCCC2CC1C2 | N=C1OCCC2CC1O2 | 127.143 | 31.5737 | 0.54147 | 3 | 1 |
86,290 | 1.91729 | 1.66538 | 1.18368 | 5.7104 | 65.23 | -0.2744 | 0.0087 | 0.2831 | 1,079.134 | 0.122689 | -475.012534 | -475.003581 | -475.002637 | -475.046105 | 33.255 | OC1CC(O)C1(O)C#N | N#CC1(O)C(O)CC1O | false | CCC1(C)C(C)CC1C | C1CCC1 | 129.115 | 27.1934 | -1.63342 | 4 | 3 |
17,314 | 2.7071 | 2.45498 | 1.70936 | 1.0837 | 67.48 | -0.2062 | 0.0716 | 0.2778 | 824.4044 | 0.141189 | -363.759153 | -363.751564 | -363.75062 | -363.790725 | 29.461 | CC1C2C3NC3C12O | CC1C2C3NC3C12O | true | CC1C2C3CC3C12C | C1C2C1C1NC21 | 111.144 | 28.3155 | -0.6626 | 2 | 2 |
8,379 | 5.26884 | 1.36162 | 1.25274 | 4.7512 | 58.66 | -0.2727 | 0.01 | 0.2826 | 947.8131 | 0.105884 | -419.675763 | -419.668574 | -419.66763 | -419.70724 | 26.856 | OC1CC11CC(=O)O1 | O=C1CC2(CC2O)O1 | false | CC1CC2(C1)CC2C | O=C1CC2(CC2)O1 | 114.1 | 24.0638 | -0.5633 | 3 | 1 |
92,920 | 2.44171 | 1.37862 | 1.03281 | 4.7609 | 80.99 | -0.2422 | -0.0018 | 0.2405 | 1,206.6116 | 0.160947 | -382.090026 | -382.081501 | -382.080556 | -382.123235 | 32.505 | CC1CC=CC(N1)C#N | CC1CC=CC(C#N)N1 | false | CCC1CCCC(C)C1 | C1=CCNCC1 | 122.171 | 35.7557 | 0.81658 | 2 | 1 |
40,686 | 3.72821 | 0.99134 | 0.90912 | 0.4175 | 76.77 | -0.262 | 0.0604 | 0.3225 | 1,344.8337 | 0.1583 | -422.969984 | -422.961594 | -422.96065 | -423.003803 | 31.379 | C1OC1C1OC11CCC1 | C1CC2(C1)OC2C1CO1 | false | C1CC2(C1)CC2C1CC1 | C1CC2(C1)OC2C1CO1 | 126.155 | 31.195 | 0.7067 | 2 | 0 |
78,829 | 3.08304 | 1.4857 | 1.21412 | 2.368 | 73.66 | -0.2369 | 0.0223 | 0.2592 | 1,025.0873 | 0.123726 | -400.629779 | -400.622232 | -400.621288 | -400.661585 | 29.786 | OC1C2C3C1C(C#C)N23 | C#CC1C2C(O)C3C2N13 | false | CCC1C2C(C)C3C1C23 | C1C2CN3C1C23 | 121.139 | 31.5328 | -0.9547 | 2 | 1 |
57,264 | 2.11265 | 1.6077 | 1.22082 | 1.3693 | 80.16 | -0.2429 | 0.0283 | 0.2712 | 1,125.9133 | 0.167649 | -403.088008 | -403.077912 | -403.076968 | -403.122125 | 38.688 | CC(O)(C#C)C1(C)CN1 | C#CC(C)(O)C1(C)CN1 | false | CCC(C)(C)C1(C)CC1 | C1CN1 | 125.171 | 35.8645 | -0.2675 | 2 | 2 |
25,425 | 7.24826 | 0.86596 | 0.77355 | 2.7151 | 80.18 | -0.2358 | -0.0575 | 0.1783 | 1,354.164 | 0.088224 | -419.433734 | -419.425989 | -419.425045 | -419.466284 | 28.134 | O=CC1=COC(=C1)C#C | C#Cc1cc(C=O)co1 | false | CCC1CCC(CC)C1 | c1ccoc1 | 120.107 | 32.0305 | 1.0734 | 2 | 0 |
36,729 | 5.39744 | 0.70754 | 0.66659 | 0.9205 | 77.57 | -0.2569 | 0.056 | 0.3129 | 1,662.159 | 0.158478 | -422.991372 | -422.982159 | -422.981215 | -423.026675 | 32.958 | C#CCCC1COCO1 | C#CCCC1COCO1 | true | CCCCC1CCCC1 | C1COCO1 | 126.155 | 33.759 | 0.7727 | 2 | 0 |
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