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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
88,153 | 2.38074 | 1.38561 | 1.09389 | 1.2992 | 85.55 | -0.2447 | 0.0906 | 0.3353 | 1,244.5264 | 0.205937 | -388.292794 | -388.283495 | -388.282551 | -388.327038 | 35.826 | CC1CC11CCOC1C | CC1CC12CCOC2C | false | CC1CCCC12CC2C | C1CC2(CC2)CO1 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
272 | 6.8197 | 1.72205 | 1.47522 | 1.3839 | 60.25 | -0.2613 | 0.0807 | 0.342 | 850.8528 | 0.164714 | -272.837559 | -272.829406 | -272.828462 | -272.869568 | 28.734 | CC(C)CCO | CC(C)CCO | true | CCCC(C)C | 88.15 | 26.5408 | 1.0248 | 1 | 1 | |
42,167 | 1.76359 | 1.44934 | 1.23215 | 3.1386 | 71.35 | -0.2853 | -0.0901 | 0.1952 | 1,099.124 | 0.073493 | -398.286561 | -398.277394 | -398.276449 | -398.321501 | 31.474 | O=C(C#C)C(C#C)C#N | C#CC(=O)C(C#C)C#N | false | CCC(C)C(CC)CC | 117.107 | 31.776 | -0.03832 | 2 | 0 | |
89,397 | 2.92106 | 1.47685 | 1.13841 | 4.7289 | 76.73 | -0.2416 | 0.0351 | 0.2767 | 1,125.0515 | 0.159749 | -419.234906 | -419.226197 | -419.225253 | -419.268063 | 32.393 | CN1CC2(C)CN2C1=O | CN1CC2(C)CN2C1=O | true | CC1CC2(C)CC2C1C | O=C1NCC2CN12 | 126.159 | 33.137 | 0.1261 | 1 | 0 |
46,325 | 3.08059 | 1.29624 | 1.17758 | 1.3743 | 72.31 | -0.2366 | -0.0301 | 0.2065 | 1,106.4148 | 0.148535 | -439.077933 | -439.069876 | -439.068931 | -439.111466 | 29.929 | O=C1CNC11CCOC1 | O=C1CNC12CCOC2 | false | CC1CCC12CCCC2 | O=C1CNC12CCOC2 | 127.143 | 31.1767 | -0.6822 | 3 | 1 |
116,746 | 5.56773 | 0.60204 | 0.54883 | 2.6227 | 80.22 | -0.2555 | -0.0212 | 0.2343 | 1,988.8988 | 0.157684 | -456.378677 | -456.368484 | -456.36754 | -456.41489 | 35.705 | CCN=CNC(=O)CO | CCN=CNC(=O)CO | true | CCCCCC(C)CC | 130.147 | 34.2615 | -0.8569 | 3 | 2 | |
120,218 | 3.99602 | 0.84598 | 0.82486 | 0.0903 | 92.85 | -0.2777 | 0.0894 | 0.367 | 1,581.3336 | 0.231409 | -352.355912 | -352.346979 | -352.346035 | -352.389907 | 35.222 | CCCC1C2CC1CC2 | CCCC1C2CCC1C2 | false | CCCC1C2CCC1C2 | C1CC2CC1C2 | 124.227 | 39.229 | 2.8326 | 0 | 0 |
105,318 | 2.38666 | 1.51837 | 1.15988 | 4.4825 | 79.42 | -0.2355 | 0.0306 | 0.2661 | 1,130.0856 | 0.159679 | -382.03965 | -382.03097 | -382.030026 | -382.072777 | 33.066 | CNC1(CC2CC12)C#N | CNC1(C#N)CC2CC21 | false | CCC1(CC)CC2CC21 | C1CC2CC12 | 122.171 | 33.6177 | 0.50798 | 2 | 1 |
36,672 | 3.27187 | 0.80156 | 0.68403 | 1.6294 | 80.99 | -0.2605 | 0.0156 | 0.276 | 1,601.7223 | 0.13237 | -384.59835 | -384.58881 | -384.587866 | -384.633637 | 34.519 | C#CCCC1OC1C#C | C#CCCC1OC1C#C | true | CCCCC1CC1CC | C1CO1 | 120.151 | 35.561 | 0.8004 | 1 | 0 |
23,595 | 3.13301 | 1.49687 | 1.15146 | 2.7638 | 72.99 | -0.2291 | -0.0075 | 0.2217 | 1,041.5807 | 0.126039 | -433.960804 | -433.95367 | -433.952726 | -433.992257 | 28.597 | ON=C1C2NC2C2NC12 | ON=C1C2NC2C2NC12 | true | CCC1C2CC2C2CC12 | N=C1C2NC2C2NC12 | 125.131 | 30.6449 | -1.489 | 4 | 3 |
36,275 | 4.5097 | 0.99733 | 0.92785 | 6.0325 | 76.04 | -0.2265 | 0.0436 | 0.2701 | 1,253.6172 | 0.136712 | -380.787146 | -380.779466 | -380.778522 | -380.820559 | 29.494 | N#CCC1C2C3NC3C12 | N#CCC1C2C3NC3C12 | true | CCCC1C2C3CC3C12 | C1C2C1C1NC21 | 120.155 | 31.4117 | 0.11628 | 2 | 1 |
45,964 | 3.05368 | 1.63228 | 1.17311 | 1.218 | 67.92 | -0.2608 | -0.0261 | 0.2346 | 998.8987 | 0.114061 | -453.946509 | -453.939199 | -453.938255 | -453.978738 | 27.404 | N=C1OCC(=O)N2CC12 | N=C1OCC(=O)N2CC12 | true | CC1CCC(C)C2CC12 | N=C1OCC(=O)N2CC12 | 126.115 | 29.1797 | -0.79533 | 3 | 1 |
27,052 | 2.94551 | 1.12782 | 0.88908 | 2.7961 | 72.15 | -0.2334 | -0.0229 | 0.2105 | 1,275.4019 | 0.123263 | -437.935553 | -437.926871 | -437.925927 | -437.970667 | 30.014 | CC1=C(CC=O)N=CO1 | Cc1ocnc1CC=O | false | CCCC1CCCC1C | c1cocn1 | 125.127 | 31.008 | 0.72442 | 3 | 0 |
7,809 | 3.34632 | 1.71934 | 1.19073 | 2.7646 | 64.85 | -0.2384 | 0.0294 | 0.2677 | 977.3098 | 0.144301 | -401.04659 | -401.03902 | -401.038076 | -401.078472 | 28.652 | OC1CCNC(=O)C1 | O=C1CC(O)CCN1 | false | CC1CCCC(C)C1 | O=C1CCCCN1 | 115.132 | 28.2505 | -0.7427 | 2 | 2 |
47,701 | 2.17042 | 1.5841 | 1.1003 | 1.9798 | 75.25 | -0.2408 | -0.037 | 0.2038 | 1,139.2375 | 0.159954 | -423.080833 | -423.072428 | -423.071484 | -423.114511 | 31.628 | O=C1CCCCC(=O)C1 | O=C1CCCCC(=O)C1 | true | CC1CCCCC(C)C1 | O=C1CCCCC(=O)C1 | 126.155 | 33.099 | 1.0887 | 2 | 0 |
1,722 | 4.07415 | 1.99197 | 1.77462 | 1.9318 | 66.66 | -0.242 | 0.0714 | 0.3135 | 822.1934 | 0.170864 | -310.904927 | -310.896872 | -310.895928 | -310.937529 | 29.208 | CCC1(C)COC1 | CCC1(C)COC1 | true | CCC1(C)CCC1 | C1COC1 | 100.161 | 29.217 | 1.4329 | 1 | 0 |
104,607 | 2.22603 | 1.2033 | 0.8905 | 3.2175 | 81.88 | -0.2459 | 0.0608 | 0.3067 | 1,400.1217 | 0.204709 | -425.412966 | -425.402784 | -425.401839 | -425.448281 | 38.781 | CC(O)CC1(CO)CC1 | CC(O)CC1(CO)CC1 | true | CCC1(CC(C)C)CC1 | C1CC1 | 130.187 | 35.0506 | 0.5298 | 2 | 2 |
133,756 | 1.91502 | 1.49289 | 1.01967 | 1.969 | 55.29 | -0.2436 | -0.048 | 0.1957 | 1,149.9858 | 0.10711 | -585.447858 | -585.43864 | -585.437696 | -585.482613 | 32.007 | CNC(C=O)C(F)(F)F | CNC(C=O)C(F)(F)F | true | CCC(CC)C(C)(C)C | 141.092 | 24.9667 | 0.3356 | 2 | 1 | |
113,991 | 3.06547 | 0.94957 | 0.86088 | 2.7207 | 72.23 | -0.2651 | 0.0023 | 0.2673 | 1,376.9669 | 0.146534 | -439.058586 | -439.049179 | -439.048234 | -439.094098 | 33.487 | OCC1CC1OCC#N | N#CCOC1CC1CO | false | CCCCC1CC1CC | C1CC1 | 127.143 | 30.5458 | -0.09262 | 3 | 1 |
22,313 | 3.1467 | 1.09131 | 0.85729 | 1.2786 | 79.53 | -0.2453 | 0.0059 | 0.2512 | 1,362.397 | 0.171083 | -440.255403 | -440.246485 | -440.245541 | -440.288873 | 34.062 | CC1COCC(C1)=NO | CC1COCC(=NO)C1 | false | CCC1CCCC(C)C1 | N=C1CCCOC1 | 129.159 | 33.8215 | 0.873 | 3 | 1 |
121,348 | 3.08019 | 0.88039 | 0.73971 | 2.2999 | 81.78 | -0.239 | 0.0766 | 0.3156 | 1,580.2805 | 0.205712 | -425.431135 | -425.42107 | -425.420126 | -425.46682 | 36.737 | CC1OCCC1CCO | CC1OCCC1CCO | true | CCCC1CCCC1C | C1CCOC1 | 130.187 | 35.2238 | 0.7938 | 2 | 1 |
93,542 | 3.42171 | 1.24024 | 0.94807 | 1.8389 | 75.7 | -0.2412 | -0.0011 | 0.24 | 1,219.5871 | 0.150432 | -435.323118 | -435.314748 | -435.313804 | -435.356377 | 31.526 | CC1CNC(=O)NC=N1 | CC1CNC(=O)NC=N1 | true | CC1CCCC(C)CC1 | O=C1NC=NCCN1 | 127.147 | 34.4884 | -0.284 | 2 | 2 |
121,876 | 3.73708 | 0.64552 | 0.58542 | 3.9466 | 79.99 | -0.258 | 0.02 | 0.278 | 1,949.9061 | 0.192209 | -441.532066 | -441.520928 | -441.519984 | -441.569325 | 39.555 | CCCCC(O)C(N)=O | CCCCC(O)C(N)=O | true | CCCCC(C)C(C)C | 131.175 | 34.7262 | 0.0228 | 2 | 2 | |
6,234 | 2.38188 | 1.81908 | 1.79081 | 0.0443 | 84.38 | -0.2733 | 0.0745 | 0.3478 | 996.2306 | 0.221949 | -314.276806 | -314.26739 | -314.266446 | -314.309393 | 37.575 | CC1(C)CCC1(C)C | CC1(C)CCC1(C)C | true | CC1(C)CCC1(C)C | C1CCC1 | 112.216 | 36.796 | 2.8326 | 0 | 0 |
118,729 | 2.64243 | 1.09974 | 0.91584 | 2.1489 | 78.18 | -0.2324 | 0.0744 | 0.3068 | 1,350.0778 | 0.181473 | -424.180788 | -424.171256 | -424.170312 | -424.215317 | 35.923 | OCCC1(O)C2CCC12 | OCCC1(O)C2CCC21 | false | CCCC1(C)C2CCC21 | C1CC2CC12 | 128.171 | 32.8666 | 0.1397 | 2 | 2 |
124,138 | 3.5037 | 0.96081 | 0.76116 | 1.8512 | 88.03 | -0.2104 | 0.0108 | 0.2212 | 1,478.4897 | 0.136016 | -380.88597 | -380.87657 | -380.875626 | -380.922514 | 32.632 | CC#CC1=CNN=C1C | CC#Cc1c[nH]nc1C | false | CCCC1CCCC1C | c1cn[nH]c1 | 120.155 | 35.8767 | 1.08952 | 1 | 1 |
13,037 | 4.79454 | 1.23614 | 1.02558 | 3.077 | 63.01 | -0.2626 | -0.0467 | 0.2159 | 1,068.4646 | 0.10693 | -378.725268 | -378.717659 | -378.716715 | -378.758072 | 26.704 | O=C1CNC1CC#N | N#CCC1NCC1=O | false | CCCC1CCC1C | O=C1CNC1 | 110.116 | 27.0277 | -0.55902 | 3 | 1 |
110,871 | 2.21324 | 1.31711 | 1.14882 | 2.0539 | 71.8 | -0.2484 | 0.0697 | 0.318 | 1,173.3807 | 0.157643 | -460.112474 | -460.103021 | -460.102076 | -460.146697 | 35.359 | OCC1C2CC(O)C12O | OCC1C2CC(O)C12O | true | CCC1C2CC(C)C12C | C1CC2CC12 | 130.143 | 29.6394 | -1.2796 | 3 | 3 |
38,903 | 3.46763 | 1.41865 | 1.1463 | 2.3282 | 73.14 | -0.2461 | 0.0767 | 0.3228 | 1,074.4236 | 0.161794 | -422.996006 | -422.988827 | -422.987882 | -423.028003 | 28.521 | C1OC2CC3OC3CC12 | C1OC2CC3OC3CC12 | true | C1CC2CC3CC3CC12 | C1OC2CC3OC3CC12 | 126.155 | 31.125 | 0.5626 | 2 | 0 |
33,370 | 5.4463 | 0.61131 | 0.56621 | 1.3099 | 98.37 | -0.239 | -0.0087 | 0.2303 | 1,930.0672 | 0.157966 | -348.694846 | -348.685469 | -348.684525 | -348.729994 | 34.54 | C#CC#CCC1CCC1 | C#CC#CCC1CCC1 | true | CCCCCC1CCC1 | C1CCC1 | 118.179 | 38.567 | 1.8132 | 0 | 0 |
12,160 | 3.66312 | 1.55242 | 1.19756 | 1.2495 | 66.4 | -0.2501 | 0.0086 | 0.2587 | 975.5019 | 0.106521 | -378.671349 | -378.663445 | -378.662501 | -378.703754 | 28.732 | NC1C(OC1=N)C#C | C#CC1OC(=N)C1N | false | CCC1CC(C)C1C | N=C1CCO1 | 110.116 | 29.4081 | -0.67703 | 3 | 2 |
20,910 | 3.22238 | 1.98703 | 1.3476 | 2.6705 | 66.89 | -0.2138 | 0.0406 | 0.2544 | 918.052 | 0.13159 | -379.944174 | -379.936336 | -379.935392 | -379.977099 | 28.392 | CCN1N=CC=C1O | CCn1nccc1O | false | CCC1CCCC1C | c1cn[nH]c1 | 112.132 | 29.5658 | 0.6086 | 3 | 1 |
50,555 | 3.83191 | 0.95312 | 0.86161 | 2.9059 | 83.87 | -0.2459 | -0.0172 | 0.2287 | 1,391.827 | 0.183044 | -387.104361 | -387.095695 | -387.094751 | -387.13899 | 32.967 | O=CC1CCC2(CC2)C1 | O=CC1CCC2(CC2)C1 | true | CCC1CCC2(CC2)C1 | C1CCC2(C1)CC2 | 124.183 | 35.072 | 1.7656 | 1 | 0 |
127,737 | 2.1111 | 1.91405 | 1.01127 | 3.5459 | 79.68 | -0.2074 | -0.0241 | 0.1833 | 1,112.8028 | 0.112621 | -412.960797 | -412.952073 | -412.951128 | -412.994163 | 31.777 | CN1N=NC(N)=C1C#C | C#Cc1c(N)nnn1C | false | CCC1C(C)CCC1C | c1c[nH]nn1 | 122.131 | 33.3504 | -0.6214 | 4 | 1 |
89,789 | 1.94984 | 1.68807 | 1.01324 | 3.6598 | 73.86 | -0.2307 | -0.0307 | 0.2001 | 1,188.6329 | 0.144916 | -439.036472 | -439.027474 | -439.02653 | -439.070771 | 32.323 | CN1CC2(CO2)C1C=O | CN1CC2(CO2)C1C=O | true | CCC1C(C)CC12CC2 | C1NCC12CO2 | 127.143 | 31.165 | -0.7317 | 3 | 0 |
52,939 | 4.61382 | 0.92056 | 0.87378 | 0.2754 | 90.73 | -0.224 | 0.0138 | 0.2379 | 1,410.9484 | 0.159473 | -348.700479 | -348.692055 | -348.691111 | -348.735711 | 31.987 | CC#CC12CC(C1)C=C2 | CC#CC12C=CC(C1)C2 | false | CCCC12CCC(C1)C2 | C1=CC2CC1C2 | 118.179 | 37.747 | 1.9759 | 0 | 0 |
26,310 | 3.6637 | 1.07613 | 1.00087 | 3.5983 | 72.86 | -0.2177 | 0.0188 | 0.2365 | 1,246.547 | 0.135056 | -455.146386 | -455.137582 | -455.136637 | -455.180508 | 31.844 | CN(C)C1=COC(=N)O1 | CN(C)c1coc(=N)o1 | false | CC1CCC(C(C)C)C1 | N=c1occo1 | 128.131 | 31.1557 | 0.41807 | 4 | 1 |
119,286 | 2.10488 | 1.27083 | 0.9309 | 3.5469 | 80.27 | -0.2367 | 0.0263 | 0.263 | 1,341.6591 | 0.171492 | -399.304619 | -399.295105 | -399.294161 | -399.339308 | 34.718 | CCNC1(CNC1)C#N | CCNC1(C#N)CNC1 | false | CCCC1(CC)CCC1 | C1CNC1 | 125.175 | 34.8904 | -0.53852 | 3 | 2 |
90,221 | 3.10314 | 1.83721 | 1.63072 | 1.1436 | 64.52 | -0.2232 | 0.0321 | 0.2554 | 849.2962 | 0.110695 | -457.566625 | -457.559876 | -457.558932 | -457.597568 | 27.421 | OC1CC23OC4C2OC134 | OC1CC23OC4C2OC143 | false | CC1CC23CC4C2CC143 | C1CC23OC4C2OC143 | 126.111 | 25.8318 | -0.9602 | 3 | 1 |
127,002 | 5.25333 | 0.83188 | 0.7247 | 2.6549 | 71.81 | -0.2061 | 0.0491 | 0.2553 | 1,524.2608 | 0.136157 | -455.163336 | -455.154364 | -455.15342 | -455.197574 | 32.461 | CCOC1=CC(O)=NN1 | CCOc1cc(O)n[nH]1 | false | CCCC1CCC(C)C1 | c1cn[nH]c1 | 128.131 | 31.4215 | 0.514 | 3 | 2 |
40,963 | 3.22746 | 1.31711 | 1.17664 | 2.4508 | 78.14 | -0.231 | 0.0756 | 0.3066 | 1,143.593 | 0.184429 | -424.219476 | -424.211422 | -424.210478 | -424.252283 | 31.433 | C1CC2(CCCOC2)O1 | C1COCC2(C1)CCO2 | false | C1CCC2(CC1)CCC2 | C1COCC2(C1)CCO2 | 128.171 | 33.353 | 0.9559 | 2 | 0 |
91,930 | 2.1603 | 1.68592 | 1.29673 | 2.4887 | 81.08 | -0.2361 | 0.0692 | 0.3053 | 1,103.9665 | 0.194376 | -404.333779 | -404.324652 | -404.323708 | -404.36691 | 36.203 | CC1(C)C2NC2CC1O | CC1(C)C(O)CC2NC21 | false | CC1CC2CC2C1(C)C | C1CC2NC2C1 | 127.187 | 35.1165 | 0.1176 | 2 | 2 |
52,830 | 2.73341 | 0.99374 | 0.95314 | 4.6145 | 74.3 | -0.255 | -0.0033 | 0.2518 | 1,342.2613 | 0.122776 | -437.873521 | -437.863878 | -437.862934 | -437.910316 | 32.928 | CC#CC1(N)COC1=O | CC#CC1(N)COC1=O | true | CCCC1(C)CCC1C | O=C1CCO1 | 125.127 | 31.3274 | -0.736 | 3 | 1 |
119,686 | 4.52096 | 0.99995 | 0.97247 | 1.2121 | 75.25 | -0.2156 | 0.0795 | 0.2951 | 1,296.6751 | 0.158163 | -422.94385 | -422.935641 | -422.934696 | -422.977306 | 31.248 | CCOC12CC3OC1C23 | CCOC12CC3OC1C32 | false | CCCC12CC3CC1C32 | C1C2OC3C1C23 | 126.155 | 31.125 | 0.5626 | 2 | 0 |
76,510 | 3.14146 | 1.31541 | 1.19123 | 1.0847 | 71.91 | -0.2259 | 0.0443 | 0.2702 | 1,091.8981 | 0.146958 | -439.000779 | -438.992505 | -438.991561 | -439.03341 | 32.095 | OC1C(O)C11CC2CN12 | OC1C(O)C12CC1CN12 | false | CC1C(C)C12CC1CC12 | C1C2CC3(CC3)N12 | 127.143 | 29.8556 | -1.4515 | 3 | 2 |
122,049 | 3.26281 | 0.69261 | 0.62298 | 5.5534 | 83.63 | -0.2401 | -0.0169 | 0.2232 | 1,857.2912 | 0.181123 | -420.431087 | -420.420471 | -420.419527 | -420.46818 | 36.597 | CCCCN(C=N)C=O | CCCCN(C=N)C=O | true | CCCCC(CC)CC | 128.175 | 36.4617 | 0.85197 | 2 | 1 | |
91,826 | 3.33776 | 1.2343 | 1.04137 | 1.9725 | 76.77 | -0.2313 | 0.006 | 0.2373 | 1,174.6575 | 0.159425 | -423.01476 | -423.006379 | -423.005434 | -423.047343 | 33.309 | OC1CC2CC2(O)C=C1 | OC1C=CC2(O)CC2C1 | false | CC1CCC2(C)CC2C1 | C1=CC2CC2CC1 | 126.155 | 32.8206 | 0.0582 | 2 | 2 |
42,423 | 4.44378 | 0.78228 | 0.74362 | 3.668 | 82.64 | -0.252 | -0.0249 | 0.2271 | 1,559.7692 | 0.146908 | -401.932344 | -401.923199 | -401.922255 | -401.967422 | 33.311 | O=C(NC1CCC1)C#C | C#CC(=O)NC1CCC1 | false | CCC(C)CC1CCC1 | C1CCC1 | 123.155 | 34.6147 | 0.2883 | 1 | 1 |
39,355 | 2.69385 | 1.75238 | 1.25339 | 0.3683 | 89.04 | -0.2132 | 0.0228 | 0.236 | 1,070.1772 | 0.18515 | -349.945679 | -349.938164 | -349.93722 | -349.977164 | 31.255 | C1C2CCC=C3CCC123 | C1=C2CCC23CC3CC1 | false | C1CC2CCC23CC3C1 | C1=C2CCC23CC3CC1 | 120.195 | 37.091 | 2.5067 | 0 | 0 |
74,083 | 3.02422 | 1.36154 | 1.01958 | 3.6009 | 81.43 | -0.2409 | -0.0462 | 0.1947 | 1,182.2831 | 0.148252 | -401.973593 | -401.965355 | -401.964411 | -402.006437 | 31.205 | CC1=CC(=O)C2(CN2)C1 | CC1=CC(=O)C2(CN2)C1 | true | CC1CC(C)C2(CC2)C1 | O=C1C=CCC12CN2 | 123.155 | 34.1147 | 0.2475 | 2 | 1 |
4,157 | 2.67711 | 1.63885 | 1.07757 | 0.7493 | 75.64 | -0.2408 | 0.0085 | 0.2493 | 1,123.4515 | 0.16428 | -365.018586 | -365.009783 | -365.008839 | -365.052241 | 32.218 | CCC1CCC1=NO | CCC1CCC1=NO | true | CCC1CCC1CC | N=C1CCC1 | 113.16 | 32.2365 | 1.6366 | 2 | 1 |
75,052 | 3.02558 | 1.3358 | 0.93725 | 5.327 | 81.18 | -0.2106 | -0.0579 | 0.1527 | 1,217.4826 | 0.136137 | -418.044804 | -418.036188 | -418.035244 | -418.079779 | 31.853 | CC1=CNC(=N)C(=O)C1 | CC1=CNC(=N)C(=O)C1 | true | CC1CCC(C)C(C)C1 | N=C1NC=CCC1=O | 124.143 | 34.2434 | 0.42987 | 2 | 2 |
111,144 | 3.41771 | 1.123 | 0.98333 | 1.097 | 87.02 | -0.2453 | 0.0909 | 0.3362 | 1,328.6333 | 0.20481 | -388.226966 | -388.217411 | -388.216467 | -388.261073 | 36.61 | COC1C2CC1C2(C)C | COC1C2CC1C2(C)C | true | CCC1C2CC1C2(C)C | C1C2CC1C2 | 126.199 | 36.175 | 1.6773 | 1 | 0 |
45,533 | 4.18181 | 1.27291 | 1.03986 | 4.0554 | 81.58 | -0.238 | -0.0255 | 0.2125 | 1,146.6406 | 0.150825 | -401.987572 | -401.980355 | -401.979411 | -402.019373 | 28.518 | N=C1OC2CCCC2=C1 | N=C1C=C2CCCC2O1 | false | CC1CC2CCCC2C1 | N=C1C=C2CCCC2O1 | 123.155 | 34.5337 | 1.47277 | 2 | 1 |
15,863 | 2.45703 | 2.06981 | 1.31821 | 3.9882 | 75.44 | -0.2983 | 0.0323 | 0.3306 | 993.5547 | 0.165454 | -327.945839 | -327.937329 | -327.936385 | -327.978612 | 31.576 | CC1CC(C)C1C#N | CC1CC(C)C1C#N | true | CCC1C(C)CC1C | C1CCC1 | 109.172 | 32.048 | 1.80208 | 1 | 0 |
71,813 | 3.44605 | 1.63761 | 1.5578 | 2.7153 | 74.33 | -0.2156 | 0.0639 | 0.2796 | 934.7875 | 0.14895 | -401.871332 | -401.864501 | -401.863557 | -401.902119 | 28.574 | CC12OC3C4NC4C1C23 | CC12OC3C4NC4C1C32 | false | CC12CC3C4CC4C1C32 | N1C2C1C1C3OC2C31 | 123.155 | 30.9697 | -0.2561 | 2 | 1 |
76,357 | 2.04717 | 1.42031 | 1.19255 | 0.6872 | 82.44 | -0.2392 | 0.0209 | 0.2601 | 1,150.405 | 0.130977 | -384.604474 | -384.594234 | -384.593289 | -384.639407 | 37.153 | CC1C(O)C1(C#C)C#C | C#CC1(C#C)C(C)C1O | false | CCC1(CC)C(C)C1C | C1CC1 | 120.151 | 35.2698 | 0.2498 | 1 | 1 |
91,294 | 3.10676 | 1.3135 | 1.10492 | 1.2263 | 70.77 | -0.2219 | -0.0259 | 0.196 | 1,114.3547 | 0.148087 | -439.080357 | -439.072408 | -439.071464 | -439.113687 | 30.457 | OC1CN2CC(=O)CC12 | O=C1CC2C(O)CN2C1 | false | CC1CC2CC(C)C2C1 | O=C1CC2CCN2C1 | 127.143 | 30.9918 | -0.9957 | 3 | 1 |
52,770 | 3.46426 | 1.06863 | 0.91122 | 1.7128 | 89.79 | -0.2218 | 0.0377 | 0.2595 | 1,362.2821 | 0.17006 | -365.905902 | -365.896674 | -365.895729 | -365.940791 | 34.144 | CC#CC1(C)C2CN1C2 | CC#CC1(C)C2CN1C2 | true | CCCC1(C)C2CC1C2 | C1C2CN1C2 | 121.183 | 36.918 | 0.7138 | 1 | 0 |
91,851 | 3.71718 | 1.19816 | 1.09622 | 5.3716 | 69.58 | -0.2721 | 0.0048 | 0.2768 | 1,109.4198 | 0.124316 | -437.885567 | -437.877631 | -437.876687 | -437.91802 | 30.01 | OC1CC2OC2(C1)C#N | N#CC12CC(O)CC1O2 | false | CCC12CC(C)CC1C2 | C1CC2OC2C1 | 125.127 | 28.4578 | -0.19772 | 3 | 1 |
119,487 | 3.76326 | 0.96689 | 0.88637 | 1.8453 | 85.91 | -0.201 | 0.0831 | 0.284 | 1,431.274 | 0.19405 | -367.133206 | -367.124348 | -367.123404 | -367.167115 | 34.535 | CCCC12NC1C1CC21 | CCCC12NC1C1CC12 | false | CCCC12CC1C1CC12 | C1C2C1C1NC21 | 123.199 | 36.1597 | 1.1468 | 1 | 1 |
28,611 | 5.15341 | 1.01905 | 0.89228 | 2.2104 | 72.49 | -0.1854 | 0.053 | 0.2384 | 1,261.5978 | 0.126159 | -434.07119 | -434.063393 | -434.062449 | -434.103864 | 29.581 | OC1=NC=C(N1)N1CC1 | Oc1ncc(N2CC2)[nH]1 | false | CC1CCC(C2CC2)C1 | c1ncc(N2CC2)[nH]1 | 125.131 | 32.4655 | -0.0647 | 3 | 2 |
57,194 | 2.40041 | 1.35186 | 1.06031 | 4.0822 | 70.61 | -0.2569 | 0.0049 | 0.2618 | 1,202.0463 | 0.169613 | -477.463719 | -477.453847 | -477.452902 | -477.498065 | 37.614 | CC(C)(O)C([NH3+])C([O-])=O | CC(C)(O)C([NH3+])C(=O)[O-] | false | CC(C)C(C)C(C)(C)C | 133.147 | 27.9809 | -2.8823 | 3 | 2 | |
48,426 | 2.32195 | 1.60985 | 1.21675 | 1.3771 | 67.31 | -0.2468 | -0.0583 | 0.1885 | 1,026.6082 | 0.111612 | -453.96505 | -453.956694 | -453.95575 | -453.999092 | 29.222 | O=CC1(CN=CN1)C=O | O=CC1(C=O)CN=CN1 | false | CCC1(CC)CCCC1 | C1=NCCN1 | 126.115 | 31.3537 | -1.2455 | 4 | 1 |
96,319 | 2.20265 | 1.59242 | 0.97797 | 0.9709 | 77.81 | -0.2396 | 0.0146 | 0.2542 | 1,238.8466 | 0.170816 | -440.300812 | -440.29178 | -440.290836 | -440.334638 | 33.67 | CC1COCOC(C)=N1 | CC1=NC(C)COCO1 | false | CC1CCCCC(C)C1 | C1=NCCOCO1 | 129.159 | 34.475 | 0.7976 | 3 | 0 |
20,522 | 4.98387 | 1.59877 | 1.21952 | 1.4877 | 60.67 | -0.2633 | -0.0628 | 0.2005 | 918.6459 | 0.095108 | -398.614748 | -398.607676 | -398.606731 | -398.646709 | 24.87 | CC(=O)C1=NOC=C1 | CC(=O)c1ccon1 | false | CC(C)C1CCCC1 | c1cnoc1 | 111.1 | 26.5075 | 0.8772 | 3 | 0 |
46,692 | 2.79209 | 1.79032 | 1.37759 | 2.571 | 74.15 | -0.2023 | -0.013 | 0.1893 | 962.7293 | 0.150922 | -401.92498 | -401.917952 | -401.917008 | -401.956544 | 28.26 | O=C1CNC2C3CC1C23 | O=C1CNC2C3CC1C32 | false | CC1CCC2C3CC1C23 | O=C1CNC2C3CC1C32 | 123.155 | 31.8847 | -0.2068 | 2 | 1 |
104,206 | 2.5053 | 1.28058 | 1.20466 | 0.3945 | 78.16 | -0.2546 | 0.0696 | 0.3242 | 1,175.1276 | 0.180685 | -424.192094 | -424.182564 | -424.18162 | -424.226145 | 36.026 | CC1(CO)CCC11CO1 | CC1(CO)CCC12CO2 | false | CCC1(C)CCC12CC2 | C1CC2(C1)CO2 | 128.171 | 33.1098 | 0.5478 | 2 | 1 |
58,830 | 3.00702 | 1.27766 | 1.22596 | 2.0956 | 77.66 | -0.2231 | 0.0554 | 0.2784 | 1,136.0901 | 0.169918 | -403.055996 | -403.047299 | -403.046355 | -403.089333 | 33.973 | CC(O)C12CN1C1CC21 | CC(O)C12CN1C1CC12 | false | CC(C)C12CC1C1CC12 | C1C2C1N1CC21 | 125.171 | 33.0128 | -0.1763 | 2 | 1 |
7,622 | 4.58477 | 1.39553 | 1.18242 | 2.2838 | 57.99 | -0.2643 | -0.0386 | 0.2257 | 979.9914 | 0.105009 | -419.721007 | -419.713162 | -419.712218 | -419.75505 | 27.069 | CC(=O)C1CC(=O)O1 | CC(=O)C1CC(=O)O1 | true | CC1CC(C(C)C)C1 | O=C1CCO1 | 114.1 | 25.178 | -0.1091 | 3 | 0 |
25,378 | 4.93194 | 0.98492 | 0.82097 | 2.2348 | 70.59 | -0.281 | -0.1114 | 0.1696 | 1,263.1181 | 0.076966 | -472.66437 | -472.656949 | -472.656004 | -472.697012 | 25.534 | O=CC1=CN=C(O1)C=O | O=Cc1cnc(C=O)o1 | false | CCC1CCC(CC)C1 | c1cocn1 | 125.083 | 27.278 | 0.2996 | 4 | 0 |
16,398 | 3.57344 | 2.23274 | 1.76444 | 3.3923 | 69.34 | -0.2518 | 0.0346 | 0.2864 | 790.4756 | 0.145704 | -363.869615 | -363.863297 | -363.862353 | -363.899976 | 25.28 | N=C1OCC2CC1C2 | N=C1OCC2CC1C2 | true | CC1CCC2CC1C2 | N=C1OCC2CC1C2 | 111.144 | 29.8927 | 1.02007 | 2 | 1 |
118,432 | 2.18091 | 0.98016 | 0.76589 | 3.7764 | 80.15 | -0.2365 | 0.0284 | 0.2649 | 1,595.8737 | 0.191252 | -441.515054 | -441.503492 | -441.502548 | -441.5529 | 39.871 | CCCC(OC)C(N)=O | CCCC(OC)C(N)=O | true | CCCC(CC)C(C)C | 131.175 | 34.8994 | 0.2868 | 2 | 1 | |
24,053 | 6.98095 | 0.74053 | 0.67952 | 3.4537 | 81.1 | -0.2204 | 0.0289 | 0.2493 | 1,588.8105 | 0.136665 | -380.881032 | -380.872395 | -380.87145 | -380.916041 | 31.419 | C#CCCC1=NC=CN1 | C#CCCc1ncc[nH]1 | false | CCCCC1CCCC1 | c1c[nH]cn1 | 120.155 | 35.7417 | 0.9755 | 1 | 1 |
99,510 | 2.53309 | 1.15906 | 0.84169 | 5.4161 | 71.17 | -0.2855 | -0.0084 | 0.277 | 1,363.6629 | 0.133446 | -455.132763 | -455.122667 | -455.121723 | -455.168892 | 34.199 | COC(C#N)C(=N)OC | COC(=N)C(C#N)OC | false | CCC(C)C(CC)CC | 128.131 | 31.1457 | 0.14865 | 4 | 1 | |
77,448 | 1.93091 | 1.53177 | 1.45669 | 2.5828 | 78.87 | -0.2295 | 0.0147 | 0.2442 | 1,096.8782 | 0.15793 | -419.180225 | -419.170839 | -419.169895 | -419.213793 | 35.366 | CC1C2(C)NC(=N)C12O | CC1C2(C)NC(=N)C12O | true | CC1CC2(C)C(C)C12C | N=C1NC2CC12 | 126.159 | 33.3812 | -0.29363 | 2 | 3 |
122,602 | 4.32304 | 0.71157 | 0.64003 | 1.1078 | 74.58 | -0.2602 | -0.0359 | 0.2243 | 1,756.8458 | 0.156143 | -460.145951 | -460.136182 | -460.135238 | -460.182129 | 33.692 | CCOCC1OCC1=O | CCOCC1OCC1=O | true | CCCCC1CCC1C | O=C1COC1 | 130.143 | 31.24 | -0.0092 | 3 | 0 |
59,304 | 2.62646 | 1.17657 | 1.00832 | 3.799 | 83.49 | -0.238 | 0.0385 | 0.2765 | 1,305.8687 | 0.192816 | -404.383939 | -404.373701 | -404.372756 | -404.419213 | 37.163 | CC(C)C1CC(=O)N1C | CC(C)C1CC(=O)N1C | true | CC(C)C1CC(C)C1C | O=C1CCN1 | 127.187 | 36.013 | 0.8731 | 1 | 0 |
131,872 | 5.65942 | 0.7968 | 0.73069 | 2.3996 | 64.36 | -0.2498 | -0.0457 | 0.2041 | 1,471.7804 | 0.111638 | -491.035368 | -491.027077 | -491.026133 | -491.069865 | 29.118 | OCCOC1=CON=N1 | OCCOc1conn1 | false | CCCCC1CCCC1 | c1conn1 | 130.103 | 26.8788 | -0.5593 | 5 | 1 |
120,311 | 2.73817 | 1.05868 | 0.9426 | 1.6807 | 79.57 | -0.2444 | 0.08 | 0.3244 | 1,369.3028 | 0.181278 | -424.177365 | -424.16783 | -424.166886 | -424.212303 | 35.228 | COCC1C2CCC12O | COCC1C2CCC21O | false | CCCC1C2CCC12C | C1CC2CC12 | 128.171 | 33.0398 | 0.4037 | 2 | 1 |
52,873 | 2.00833 | 1.15804 | 0.92419 | 2.931 | 84.94 | -0.2331 | 0.0334 | 0.2665 | 1,406.8713 | 0.168315 | -403.100972 | -403.090274 | -403.08933 | -403.138145 | 37.854 | CC#CC1(CN1)C(C)O | CC#CC1(C(C)O)CN1 | false | CCCC1(C(C)C)CC1 | C1CN1 | 125.171 | 35.8645 | -0.2675 | 2 | 2 |
70,075 | 2.55772 | 1.78819 | 1.36109 | 1.4799 | 84.02 | -0.2244 | 0.0167 | 0.2411 | 1,026.1523 | 0.173389 | -365.992097 | -365.984538 | -365.983594 | -366.023539 | 31.363 | CC12CC1C=CC1NC21 | CC12CC1C=CC1NC12 | false | CC12CC1CCC1CC12 | C1=CC2NC2C2CC12 | 121.183 | 36.0657 | 0.9228 | 1 | 1 |
97,999 | 5.8029 | 0.47924 | 0.46176 | 2.5026 | 79.7 | -0.2439 | 0.0244 | 0.2682 | 2,292.1748 | 0.145633 | -439.071511 | -439.060754 | -439.05981 | -439.110469 | 35.598 | OCC#CCCNC=O | O=CNCCC#CCO | false | CCCCCCCCC | 127.143 | 33.5455 | -0.8818 | 2 | 2 | |
47,061 | 2.91385 | 1.56202 | 1.26939 | 5.0143 | 71.41 | -0.2477 | 0.0541 | 0.3018 | 1,026.0659 | 0.15094 | -439.126291 | -439.118907 | -439.117963 | -439.158622 | 28.675 | O=C1NC2CCC2CO1 | O=C1NC2CCC2CO1 | true | CC1CCC2CCC2C1 | O=C1NC2CCC2CO1 | 127.143 | 30.9957 | 0.5048 | 2 | 1 |
29,560 | 2.35782 | 1.85548 | 1.04114 | 5.4428 | 79.27 | -0.1743 | -0.0067 | 0.1676 | 1,084.3335 | 0.127431 | -434.126888 | -434.11884 | -434.117896 | -434.158828 | 31.974 | NC1=CNC=C(N)C1=O | Nc1c[nH]cc(N)c1=O | false | CC1CCCC(C)C1C | O=c1cc[nH]cc1 | 125.131 | 35.8875 | -0.4607 | 3 | 3 |
65,903 | 2.63359 | 1.25023 | 1.16294 | 3.337 | 74.85 | -0.2538 | -0.0659 | 0.1879 | 1,141.4128 | 0.132969 | -421.779721 | -421.770353 | -421.769409 | -421.81498 | 33.149 | CC1(COC1)C(=O)C#C | C#CC(=O)C1(C)COC1 | false | CCC(C)C1(C)CCC1 | C1COC1 | 124.139 | 32.766 | 0.2252 | 2 | 0 |
37,508 | 3.11132 | 2.09254 | 1.84007 | 0.0993 | 83.6 | -0.274 | 0.0988 | 0.3728 | 865.2715 | 0.188984 | -349.959308 | -349.953714 | -349.95277 | -349.988757 | 26.277 | C1C2C3C1C1CC3CC21 | C1C2CC3C1C1CC3C21 | false | C1C2CC3C1C1CC3C21 | C1C2CC3C1C1CC3C21 | 120.195 | 34.791 | 1.9083 | 0 | 0 |
105,338 | 2.35214 | 1.53206 | 1.16156 | 4.219 | 72.4 | -0.2509 | 0.0335 | 0.2844 | 1,087.1063 | 0.136035 | -417.962557 | -417.954012 | -417.953068 | -417.995801 | 31.664 | OCC1(CC2NC12)C#N | N#CC1(CO)CC2NC21 | false | CCC1(CC)CC2CC21 | C1CC2NC12 | 124.143 | 30.4605 | -0.76722 | 3 | 2 |
98,909 | 7.00668 | 0.56192 | 0.52584 | 2.9909 | 91.82 | -0.2411 | -0.0195 | 0.2216 | 2,043.8424 | 0.131502 | -384.659861 | -384.649464 | -384.64852 | -384.697063 | 35.919 | CCC(=O)CC#CC#C | C#CC#CCC(=O)CC | false | CCCCCC(C)CC | 120.151 | 36.524 | 0.9922 | 1 | 0 | |
69,026 | 2.77926 | 1.42403 | 1.1835 | 4.4629 | 65.15 | -0.2662 | -0.0388 | 0.2275 | 1,025.3269 | 0.088905 | -452.740502 | -452.732724 | -452.73178 | -452.77288 | 28.804 | NC12CC1(OC2=O)C#N | N#CC12CC1(N)C(=O)O2 | false | CCC12CC(C)C1(C)C2 | O=C1OC2CC12 | 124.099 | 25.9714 | -1.09322 | 4 | 1 |
106,321 | 2.90228 | 1.18294 | 1.03655 | 2.169 | 83.05 | -0.2257 | 0.0692 | 0.2949 | 1,279.5107 | 0.192733 | -404.303202 | -404.293383 | -404.292439 | -404.337601 | 36.963 | CCC12CC(O)C1N2C | CCC12CC(O)C1N2C | true | CCC12CC(C)C1C2C | C1CC2NC12 | 127.187 | 35.1968 | 0.2138 | 2 | 1 |
67,363 | 3.03829 | 1.96131 | 1.37918 | 2.8562 | 66.45 | -0.2515 | 0.0046 | 0.2561 | 892.0274 | 0.114363 | -453.882209 | -453.875645 | -453.874701 | -453.912876 | 26.851 | OC12C3NC1C3OC2=N | N=C1OC2C3NC2C13O | false | CC1CC2C3CC2C13C | N=C1OC2C3NC2C13 | 126.115 | 28.2612 | -1.55243 | 4 | 3 |
107,894 | 2.40414 | 1.66801 | 1.17079 | 2.1761 | 72.09 | -0.2297 | 0.0599 | 0.2896 | 1,069.1827 | 0.147048 | -438.96784 | -438.959581 | -438.958637 | -439.000737 | 31.485 | OCC12CN3C1C(O)C23 | OCC12CN3C1C(O)C32 | false | CCC12CC3C1C(C)C32 | C1C2C3CN2C13 | 127.143 | 29.8076 | -1.594 | 3 | 2 |
60,566 | 2.46743 | 1.20461 | 0.89188 | 1.0096 | 82.33 | -0.227 | 0.081 | 0.308 | 1,359.3778 | 0.192557 | -404.290813 | -404.280992 | -404.280048 | -404.325863 | 36.23 | CC(C1CO1)C1CN1C | CC(C1CO1)C1CN1C | true | CC1CC1C(C)C1CC1 | C1NC1CC1CO1 | 127.187 | 35.322 | 0.3353 | 2 | 0 |
46,810 | 2.71488 | 1.67847 | 1.1954 | 5.1023 | 68.55 | -0.273 | -0.0193 | 0.2538 | 993.2083 | 0.102814 | -432.861421 | -432.854161 | -432.853217 | -432.893295 | 27.191 | N=C1OCC2NC12C#N | N#CC12NC1COC2=N | false | CCC12CC1CCC2C | N=C1OCC2NC12 | 123.115 | 28.9464 | -0.77195 | 4 | 2 |
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 |
22,207 | 2.29397 | 1.01307 | 0.77586 | 1.3319 | 84.08 | -0.231 | -0.0291 | 0.2019 | 1,513.2155 | 0.143366 | -439.019743 | -439.008709 | -439.007765 | -439.057298 | 37.962 | CC#CC(=NO)C(C)O | CC#CC(=NO)C(C)O | true | CCCC(CC)C(C)C | 127.143 | 34.3523 | 0.2207 | 3 | 2 | |
82,727 | 2.82035 | 1.85833 | 1.37374 | 3.8644 | 75.41 | -0.2288 | 0.0256 | 0.2544 | 965.9287 | 0.149936 | -401.959305 | -401.952027 | -401.951083 | -401.990893 | 28.721 | CN1C2CC3C2C3C1=O | CN1C(=O)C2C3CC1C32 | false | CC1C(C)C2C3CC1C32 | O=C1NC2CC3C1C23 | 123.155 | 31.645 | 0.0929 | 1 | 0 |
75,690 | 3.04296 | 1.3178 | 1.09205 | 2.9877 | 63.62 | -0.2583 | -0.066 | 0.1923 | 1,073.9542 | 0.098558 | -473.7942 | -473.785868 | -473.784924 | -473.827533 | 29.495 | OC1C(=O)N2CC12C=O | O=CC12CN1C(=O)C2O | false | CCC12CC1C(C)C2C | O=C1CC2CN12 | 127.099 | 26.5148 | -1.8592 | 3 | 1 |
105,213 | 2.26477 | 1.51497 | 1.09584 | 3.5791 | 68.85 | -0.2342 | 0.023 | 0.2572 | 1,136.2392 | 0.145665 | -476.222745 | -476.213083 | -476.212139 | -476.256863 | 35.837 | COC1(CC1O)C(N)=O | COC1(C(N)=O)CC1O | false | CCC1(C(C)C)CC1C | C1CC1 | 131.131 | 29.5582 | -1.3785 | 3 | 2 |
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