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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
111,602 | 3.84441 | 1.20439 | 1.15947 | 2.182 | 77.67 | -0.2303 | 0.062 | 0.2923 | 1,135.6449 | 0.173898 | -403.083178 | -403.075774 | -403.07483 | -403.11522 | 29.823 | OCC1C2CC3CN2C13 | OCC1C2CC3CN2C31 | false | CCC1C2CC3CC2C31 | C1C2CN3C1CC23 | 125.171 | 32.9648 | -0.3188 | 2 | 1 |
98,972 | 3.23713 | 0.87574 | 0.72693 | 3.3951 | 77.65 | -0.2596 | -0.0171 | 0.2425 | 1,619.1142 | 0.168192 | -440.340526 | -440.329905 | -440.328961 | -440.377939 | 36.572 | CCC(=N)OC(=O)CC | CCC(=N)OC(=O)CC | true | CCC(C)CC(C)CC | 129.159 | 34.4007 | 1.32687 | 3 | 1 | |
100,082 | 3.37705 | 0.92951 | 0.87487 | 4.5183 | 71.57 | -0.2336 | 0.0373 | 0.2709 | 1,382.308 | 0.168677 | -477.459267 | -477.448754 | -477.447809 | -477.494673 | 38.992 | CC(O)(CO)CC(N)=O | CC(O)(CO)CC(N)=O | true | CCC(C)(C)CC(C)C | 133.147 | 31.521 | -1.3949 | 3 | 3 | |
86,378 | 2.61025 | 1.46308 | 1.10996 | 1.0755 | 69.99 | -0.2551 | 0.0708 | 0.326 | 1,129.7584 | 0.158474 | -460.157619 | -460.148759 | -460.147815 | -460.190933 | 34.001 | CC12OC1C(O)CC2O | CC12OC1C(O)CC2O | true | CC1CC(C)C2(C)CC12 | C1CC2OC2C1 | 130.143 | 29.9086 | -0.7306 | 3 | 2 |
39,602 | 3.39265 | 1.50668 | 1.10691 | 1.8303 | 71.26 | -0.2542 | 0.0104 | 0.2647 | 1,061.2596 | 0.151582 | -439.09231 | -439.085528 | -439.084584 | -439.123355 | 27.379 | C1CC2OC=NC2CO1 | C1=NC2COCCC2O1 | false | C1CCC2CCCC2C1 | C1=NC2COCCC2O1 | 127.143 | 32.589 | 0.2024 | 3 | 0 |
92,574 | 3.86106 | 1.14096 | 0.94862 | 1.3363 | 84.86 | -0.2247 | 0.0245 | 0.2493 | 1,273.0555 | 0.184848 | -387.11443 | -387.106352 | -387.105408 | -387.147096 | 32.2 | OC1CC2CCC=C2C1 | OC1CC2=CCCC2C1 | false | CC1CC2CCCC2C1 | C1=C2CCCC2CC1 | 124.183 | 36.0478 | 1.4775 | 1 | 1 |
41,545 | 4.21443 | 1.55837 | 1.46066 | 2.1509 | 69.77 | -0.2309 | 0.0706 | 0.3015 | 910.9685 | 0.138367 | -421.738061 | -421.732029 | -421.731085 | -421.768392 | 25.189 | C1OC2C1C1C3OC1C23 | C1OC2C1C1C3OC1C23 | true | C1CC2C1C1C3CC1C23 | C1OC2C1C1C3OC1C23 | 124.139 | 28.871 | 0.0284 | 2 | 0 |
29,538 | 3.05952 | 1.60115 | 1.06816 | 2.7604 | 71.71 | -0.1781 | 0.0453 | 0.2234 | 1,068.7394 | 0.126209 | -437.896734 | -437.888861 | -437.887917 | -437.928982 | 29.711 | OC1=CNC2=C1OCC2 | Oc1c[nH]c2c1OCC2 | false | CC1CCC2CCCC12 | c1cc2c([nH]1)CCO2 | 125.127 | 31.6565 | 0.6552 | 2 | 2 |
23,761 | 3.36447 | 2.47075 | 1.42458 | 2.387 | 55.93 | -0.2499 | -0.0499 | 0.2001 | 765.5522 | 0.073641 | -438.740544 | -438.734708 | -438.733764 | -438.770568 | 22.088 | OC1=NC=CN=C1F | Oc1nccnc1F | false | CC1CCCCC1C | c1cnccn1 | 114.079 | 23.6548 | 0.3213 | 3 | 1 |
79,530 | 3.03979 | 1.75881 | 1.66598 | 0.8542 | 76.9 | -0.2074 | 0.0845 | 0.2919 | 931.5029 | 0.174415 | -403.128436 | -403.121621 | -403.120677 | -403.159213 | 28.721 | CC1C2C3CN2CC1O3 | CC1C2CN3CC(O2)C13 | false | CC1C2CC3CC(C2)C31 | C1C2CN3CC(O2)C13 | 125.171 | 33.186 | 0.0877 | 2 | 0 |
71,322 | 3.6628 | 1.51277 | 1.34703 | 4.1994 | 75.27 | -0.2308 | -0.0063 | 0.2246 | 991.1769 | 0.14875 | -401.923599 | -401.91632 | -401.915376 | -401.954991 | 29.123 | CC12CC3C1N(C2)C3=O | CC12CC3C(=O)N(C1)C32 | false | CC1C2CC3(C)CC1C23 | O=C1C2CC3CN1C32 | 123.155 | 31.715 | 0.237 | 1 | 0 |
62,675 | 2.3356 | 1.6654 | 1.26665 | 0.2688 | 89.67 | -0.1991 | 0.0814 | 0.2805 | 1,136.8442 | 0.204816 | -351.082557 | -351.073416 | -351.072472 | -351.115354 | 36.957 | CC1(C)C2C3CC3C12C | CC1(C)C2C3CC3C21C | false | CC1(C)C2C3CC3C21C | C1C2C1C1CC21 | 122.211 | 36.975 | 2.2984 | 0 | 0 |
84,749 | 2.56132 | 1.58857 | 1.17356 | 2.6796 | 76.28 | -0.2395 | -0.0123 | 0.2271 | 1,084.3749 | 0.149223 | -435.288741 | -435.280219 | -435.279275 | -435.321686 | 32.484 | CC1N=CNC(=N)C1O | CC1N=CNC(=N)C1O | true | CC1CCCC(C)C1C | N=C1CCN=CN1 | 127.147 | 34.8232 | -0.65543 | 3 | 3 |
50,253 | 2.49966 | 1.65713 | 1.26543 | 5.2249 | 64.79 | -0.2636 | -0.0368 | 0.2268 | 991.8286 | 0.112065 | -457.776327 | -457.768796 | -457.767851 | -457.809193 | 27.396 | O=CC1CC2OC(=O)C12 | O=CC1CC2OC(=O)C12 | true | CCC1CC2CC(C)C12 | O=C1OC2CCC12 | 126.111 | 27.541 | -0.2532 | 3 | 0 |
49,049 | 2.17148 | 1.75538 | 1.30031 | 3.5437 | 65.71 | -0.2677 | -0.048 | 0.2197 | 999.7717 | 0.111919 | -457.777617 | -457.769825 | -457.76888 | -457.810716 | 27.952 | O=CC12CCC1OC2=O | O=CC12CCC1OC2=O | true | CCC12CCC1CC2C | O=C1OC2CCC12 | 126.111 | 27.611 | -0.1091 | 3 | 0 |
108,993 | 3.32615 | 1.16676 | 1.10003 | 2.6945 | 75.26 | -0.2523 | -0.0059 | 0.2464 | 1,177.0105 | 0.135195 | -421.803726 | -421.795636 | -421.794692 | -421.837 | 30.188 | CCC1=CC2OC1C2=O | CCC1=CC2OC1C2=O | true | CCC1CC2CC1C2C | O=C1C2C=CC1O2 | 124.139 | 32.042 | 0.6729 | 2 | 0 |
34,331 | 2.87832 | 1.5866 | 1.29385 | 1.4837 | 82.12 | -0.2296 | 0.0387 | 0.2683 | 1,025.5618 | 0.147921 | -364.709122 | -364.701542 | -364.700598 | -364.740799 | 30.935 | C#CC12CCC1C1NC21 | C#CC12CCC1C1NC12 | false | CCC12CCC1C1CC12 | C1CC2C1C1NC21 | 119.167 | 34.7017 | 0.37 | 1 | 1 |
54,212 | 2.75106 | 1.30294 | 1.19639 | 3.2738 | 79.16 | -0.2377 | 0.027 | 0.2646 | 1,143.7794 | 0.170705 | -403.200958 | -403.191531 | -403.190587 | -403.235823 | 35.16 | CC1(CC=CC1)C(N)=O | CC1(C(N)=O)CC=CC1 | false | CC(C)C1(C)CCCC1 | C1=CCCC1 | 125.171 | 35.6754 | 0.828 | 1 | 1 |
106,289 | 3.58793 | 1.1461 | 1.07419 | 0.1435 | 90.51 | -0.2199 | 0.0177 | 0.2376 | 1,277.9137 | 0.205457 | -351.137032 | -351.128059 | -351.127115 | -351.170131 | 36.008 | CCC12CC(C)(C1)C=C2 | CCC12C=CC(C)(C1)C2 | false | CCC12CCC(C)(C1)C2 | C1=CC2CC1C2 | 122.211 | 39.205 | 2.7527 | 0 | 0 |
48,903 | 3.30377 | 1.44556 | 1.15501 | 1.7883 | 63.77 | -0.2511 | -0.0557 | 0.1954 | 997.3078 | 0.086922 | -456.479858 | -456.472818 | -456.471873 | -456.511753 | 26.243 | O=CC12OC3C1C(=O)C23 | O=CC12OC3C1C(=O)C32 | false | CCC12CC3C1C(C)C32 | O=C1C2C3OC2C13 | 124.095 | 25.655 | -0.8484 | 3 | 0 |
611 | 5.82523 | 3.24687 | 2.56193 | 3.1275 | 47.64 | -0.2601 | -0.0431 | 0.2169 | 529.1334 | 0.094493 | -306.353871 | -306.347682 | -306.346738 | -306.383531 | 21.263 | CC1OC1C=O | CC1OC1C=O | true | CCC1CC1C | C1CO1 | 86.09 | 20.399 | -0.0274 | 2 | 0 |
23,674 | 4.22771 | 1.81684 | 1.27074 | 0.9724 | 50.29 | -0.2919 | -0.0473 | 0.2447 | 806.7834 | 0.061327 | -462.771586 | -462.766039 | -462.765095 | -462.801548 | 20.489 | FC1=CC(F)=NC=N1 | Fc1cc(F)ncn1 | false | CC1CCCC(C)C1 | c1cncnc1 | 116.07 | 21.948 | 0.7548 | 2 | 0 |
93,432 | 2.84934 | 1.3989 | 0.98364 | 3.291 | 74.46 | -0.2722 | -0.0163 | 0.2559 | 1,188.0829 | 0.148247 | -439.149645 | -439.141224 | -439.140279 | -439.183268 | 31.444 | CC1CCC(=N)OC1=O | CC1CCC(=N)OC1=O | true | CC1CCC(C)C(C)C1 | N=C1CCCC(=O)O1 | 127.143 | 32.2167 | 0.93677 | 3 | 1 |
58,195 | 2.08683 | 1.10587 | 1.00385 | 4.4179 | 85.42 | -0.2572 | 0.0247 | 0.2819 | 1,390.2107 | 0.204439 | -384.48615 | -384.475 | -384.474056 | -384.522535 | 40.754 | CC(C)C(C)C(N)C#N | CC(C)C(C)C(N)C#N | true | CCC(C)C(C)C(C)C | 126.203 | 37.5904 | 1.12938 | 2 | 1 | |
69,171 | 2.17125 | 1.97146 | 1.28523 | 3.4625 | 75.11 | -0.2505 | -0.0093 | 0.2412 | 1,017.6139 | 0.134881 | -417.943035 | -417.934838 | -417.933894 | -417.975609 | 31.041 | CC12CN1C(=N)C21CO1 | CC12CN1C(=N)C21CO1 | true | CC1C2CC2(C)C12CC2 | N=C1N2CC2C12CO2 | 124.143 | 31.5207 | -0.17943 | 2 | 1 |
107,582 | 2.65915 | 1.56919 | 1.13122 | 3.8809 | 75.75 | -0.2296 | 0.0264 | 0.256 | 1,117.433 | 0.160986 | -419.232347 | -419.22388 | -419.222936 | -419.265323 | 32.223 | CCC12NC1CNC2=O | CCC12NC1CNC2=O | true | CCC12CC1CCC2C | O=C1NCC2NC12 | 126.159 | 32.9554 | -0.7632 | 2 | 2 |
67,745 | 3.09243 | 2.00126 | 1.44367 | 0.0816 | 83.76 | -0.2157 | 0.0055 | 0.2212 | 941.049 | 0.159875 | -348.651308 | -348.644465 | -348.643521 | -348.681867 | 29.423 | CC12C=CC34CC(C13)C24 | CC12C=CC34CC(C13)C24 | true | CC12CCC34CC(C13)C24 | C1=CC23CC4C2C1C43 | 118.179 | 34.767 | 1.8284 | 0 | 0 |
111,928 | 3.98399 | 1.19826 | 1.11427 | 1.0644 | 86.21 | -0.2091 | -0.0345 | 0.1745 | 1,179.3405 | 0.171293 | -365.891135 | -365.883301 | -365.882357 | -365.923424 | 31.188 | CCC1C=C2CN3C1C23 | CCC1C=C2CN3C2C13 | false | CCC1CC2CC3C1C23 | C1=C2CN3C(C1)C23 | 121.183 | 36.146 | 1.019 | 1 | 0 |
118,815 | 2.1032 | 1.12441 | 0.83929 | 4.0732 | 77.42 | -0.2492 | 0.0033 | 0.2526 | 1,415.3878 | 0.168454 | -440.276272 | -440.266087 | -440.265143 | -440.311859 | 36.262 | CC1(CCO)CN1C=O | CC1(CCO)CN1C=O | true | CCCC1(C)CC1CC | C1CN1 | 129.159 | 32.8778 | -0.4005 | 2 | 1 |
86,682 | 2.56594 | 1.27633 | 0.99119 | 3.4284 | 77.07 | -0.2437 | -0.0237 | 0.22 | 1,222.1986 | 0.157453 | -423.004769 | -422.995681 | -422.994737 | -423.039261 | 33.617 | OC1CC(C=O)C11CC1 | O=CC1CC(O)C12CC2 | false | CCC1CC(C)C12CC2 | C1CC2(C1)CC2 | 126.155 | 31.8448 | 0.3463 | 2 | 1 |
130,425 | 3.23559 | 1.05244 | 0.82896 | 3.0236 | 66.85 | -0.2561 | -0.0253 | 0.2308 | 1,351.6349 | 0.124861 | -471.192081 | -471.183209 | -471.182265 | -471.226938 | 30.853 | NCC1=NC(CO)=NO1 | NCc1nc(CO)no1 | false | CCC1CCC(CC)C1 | c1ncon1 | 129.119 | 28.1122 | -0.9794 | 5 | 2 |
15,277 | 4.90256 | 1.137 | 0.99332 | 4.3567 | 68.83 | -0.2668 | 0.0149 | 0.2816 | 1,118.9083 | 0.106441 | -341.53481 | -341.526905 | -341.525961 | -341.567727 | 28.293 | C#CC1NC1CC#N | C#CC1NC1CC#N | true | CCCC1CC1CC | C1CN1 | 106.128 | 29.7747 | -0.12632 | 2 | 1 |
24,375 | 3.8608 | 1.6466 | 1.16267 | 2.5589 | 70.77 | -0.201 | -0.023 | 0.178 | 965.1204 | 0.104172 | -436.721527 | -436.715065 | -436.714121 | -436.752926 | 24.548 | C1OC=NC2=C1C=CO2 | C1=Nc2occc2CO1 | false | C1CCC2CCCC2C1 | C1=Nc2occc2CO1 | 123.111 | 31.649 | 1.4696 | 3 | 0 |
88,649 | 4.53684 | 0.88112 | 0.79585 | 3.6807 | 77.76 | -0.2324 | 0.035 | 0.2674 | 1,436.5864 | 0.158888 | -419.192706 | -419.183761 | -419.182817 | -419.227181 | 32.928 | CN1CC1C1CC(=O)N1 | CN1CC1C1CC(=O)N1 | true | CC1CC(C2CC2C)C1 | O=C1CC(C2CN2)N1 | 126.159 | 32.9657 | -0.8111 | 2 | 1 |
122,055 | 2.12477 | 1.11508 | 0.85214 | 2.5006 | 76.28 | -0.252 | -0.0177 | 0.2343 | 1,417.339 | 0.158434 | -456.360327 | -456.35035 | -456.349406 | -456.396378 | 34.365 | COCCN(C=N)C=O | COCCN(C=N)C=O | true | CCCCC(CC)CC | 130.147 | 33.4297 | -0.30173 | 3 | 1 | |
11,992 | 2.59787 | 2.13527 | 1.74691 | 0.5985 | 70.82 | -0.2281 | 0.0761 | 0.3042 | 876.9725 | 0.164389 | -365.019658 | -365.011396 | -365.010451 | -365.051443 | 32.325 | CC1C2NC2C1(C)O | CC1C2NC2C1(C)O | true | CC1C2CC2C1(C)C | C1CC2NC12 | 113.16 | 30.4995 | -0.2725 | 2 | 2 |
91,279 | 3.47204 | 1.25507 | 1.07494 | 4.2164 | 76.79 | -0.2196 | 0.0384 | 0.258 | 1,164.8167 | 0.160993 | -419.231935 | -419.223885 | -419.222941 | -419.264698 | 30.926 | CN1CC2NC(=O)CC12 | CN1CC2NC(=O)CC21 | false | CC1CC2CC(C)C2C1 | O=C1CC2NCC2N1 | 126.159 | 32.9657 | -0.8111 | 2 | 1 |
3,343 | 4.19616 | 3.32454 | 2.20975 | 0.4014 | 56.33 | -0.2282 | 0.0811 | 0.3093 | 618.5213 | 0.126679 | -345.620593 | -345.614769 | -345.613825 | -345.650061 | 22.633 | C1C2OCCOC12 | C1COC2CC2O1 | false | C1CCC2CC2C1 | C1COC2CC2O1 | 100.117 | 24.097 | 0.1741 | 2 | 0 |
27,248 | 3.14211 | 1.48612 | 1.0287 | 3.4562 | 80.05 | -0.1984 | 0.036 | 0.2344 | 1,141.7024 | 0.149501 | -401.982686 | -401.974375 | -401.973431 | -402.016635 | 30.342 | CC1=C2COCC2=CN1 | Cc1[nH]cc2c1COC2 | false | CC1CCC2CCCC12 | c1[nH]cc2c1COC2 | 123.155 | 34.0227 | 1.35332 | 1 | 1 |
73,099 | 2.59468 | 1.54469 | 1.29788 | 3.2655 | 79.8 | -0.2506 | 0.0326 | 0.2833 | 1,080.5165 | 0.171867 | -403.175636 | -403.167441 | -403.166496 | -403.208446 | 32.165 | CC12CCC1CC(=N)O2 | CC12CCC1CC(=N)O2 | true | CC1CC2CCC2(C)C1 | N=C1CC2CCC2O1 | 125.171 | 34.5577 | 1.55267 | 2 | 1 |
125,193 | 3.50575 | 1.6337 | 1.12218 | 5.8021 | 74.24 | -0.2077 | 0.0004 | 0.2081 | 1,020.9514 | 0.11625 | -413.019648 | -413.012231 | -413.011287 | -413.052338 | 27.517 | CC1=C2NC=NC2=NN1 | Cc1[nH]nc2nc[nH]c12 | false | CC1CCC2CCCC12 | c1nc2n[nH]cc2[nH]1 | 122.131 | 32.9764 | 0.59442 | 2 | 2 |
52,852 | 2.54361 | 1.14536 | 0.98645 | 1.63 | 79.62 | -0.2449 | 0.0477 | 0.2926 | 1,325.1604 | 0.157082 | -423.007122 | -422.997148 | -422.996204 | -423.044388 | 34.498 | CC#CC1(C)OCCO1 | CC#CC1(C)OCCO1 | true | CCCC1(C)CCCC1 | C1COCO1 | 126.155 | 33.759 | 0.7727 | 2 | 0 |
14,405 | 3.24476 | 2.56828 | 2.04426 | 1.2665 | 70.51 | -0.2495 | 0.0796 | 0.3291 | 747.4603 | 0.156366 | -347.771502 | -347.765318 | -347.764374 | -347.801216 | 26.404 | OC12CC3CC1CC23 | OC12CC3CC1CC32 | false | CC12CC3CC1CC32 | C1C2CC3C1CC23 | 110.156 | 29.2708 | 0.7772 | 1 | 1 |
46,117 | 3.13161 | 1.10693 | 0.89054 | 6.5516 | 69 | -0.28 | -0.0019 | 0.2781 | 1,262.3282 | 0.125096 | -437.950143 | -437.941988 | -437.941044 | -437.983908 | 29.305 | O=C1CCC(CC#N)O1 | N#CCC1CCC(=O)O1 | false | CCCC1CCC(C)C1 | O=C1CCCO1 | 125.127 | 29.344 | 0.60568 | 3 | 0 |
3,606 | 5.38809 | 1.92811 | 1.64922 | 2.7619 | 61.84 | -0.2279 | 0.0807 | 0.3086 | 784.3891 | 0.136567 | -325.718022 | -325.711149 | -325.710205 | -325.74893 | 25.972 | OC1CC1N1CC1 | OC1CC1N1CC1 | true | CC1CC1C1CC1 | C1CC1N1CC1 | 99.133 | 25.9848 | -0.5648 | 2 | 1 |
43,434 | 3.4094 | 1.31215 | 0.9475 | 3.4468 | 70.01 | -0.3125 | -0.131 | 0.1815 | 1,102.5143 | 0.066807 | -451.609115 | -451.6021 | -451.601155 | -451.640984 | 25.291 | N=C1OC(=O)C(=C1)C#N | N#CC1=CC(=N)OC1=O | false | CCC1CC(C)CC1C | N=C1C=CC(=O)O1 | 122.083 | 27.5147 | -0.02955 | 4 | 1 |
86,727 | 2.85378 | 1.23393 | 1.00031 | 3.5559 | 70.58 | -0.2278 | -0.0196 | 0.2083 | 1,187.2962 | 0.136155 | -455.170548 | -455.161828 | -455.160884 | -455.204529 | 32.366 | NC1=NC(CC1O)C=O | NC1=NC(C=O)CC1O | false | CCC1CC(C)C(C)C1 | C1=NCCC1 | 128.131 | 32.0982 | -1.3243 | 4 | 2 |
73,444 | 2.19871 | 1.85586 | 1.52711 | 1.018 | 81.54 | -0.2363 | 0.0777 | 0.314 | 1,016.0818 | 0.183553 | -387.077644 | -387.069433 | -387.068489 | -387.109629 | 33.289 | CC12C3CC1CCC23O | CC12C3CCC1(O)C2C3 | false | CC12CCC3CC1C32C | C1CC2C3CC1C23 | 124.183 | 33.8878 | 1.1673 | 1 | 1 |
75,107 | 3.12381 | 1.45091 | 0.99707 | 2.1045 | 66.49 | -0.2469 | -0.0596 | 0.1873 | 1,090.6439 | 0.102715 | -470.092168 | -470.084333 | -470.083388 | -470.124831 | 29.101 | NC1=NCC(=O)NC1=O | NC1=NCC(=O)NC1=O | true | CC1CCC(C)C(C)C1 | O=C1C=NCC(=O)N1 | 127.103 | 29.6391 | -2 | 4 | 2 |
119,912 | 2.7656 | 0.85801 | 0.80858 | 0.5854 | 86.86 | -0.2122 | 0.0774 | 0.2895 | 1,592.9188 | 0.214158 | -405.518209 | -405.506765 | -405.50582 | -405.554815 | 41.308 | CN1C(CCO)C1(C)C | CN1C(CCO)C1(C)C | true | CCCC1C(C)C1(C)C | C1CN1 | 129.203 | 37.3328 | 0.4614 | 2 | 1 |
5,804 | 3.39057 | 1.32682 | 1.21805 | 14.4177 | 74.01 | -0.17 | -0.0231 | 0.1469 | 1,072.7177 | 0.163277 | -402.176006 | -402.166633 | -402.165689 | -402.209717 | 34.845 | CC(C)([NH3+])CC([O-])=O | CC(C)([NH3+])CC(=O)[O-] | false | CC(C)CC(C)(C)C | 117.148 | 26.5911 | -1.8531 | 2 | 1 | |
66,455 | 3.06204 | 1.684 | 1.50496 | 0.9205 | 70.63 | -0.2323 | 0.0767 | 0.309 | 936.1413 | 0.135338 | -421.739732 | -421.732525 | -421.731581 | -421.770829 | 29.487 | CC12C3C4C1OC2C34O | CC12C3OC1C1(O)C3C21 | false | CC12C3CC1C1(C)C3C21 | O1C2C3C1C1C2C31 | 124.139 | 28.6978 | -0.2356 | 2 | 1 |
111,534 | 4.82091 | 0.91125 | 0.86068 | 2.5426 | 80.19 | -0.2333 | 0.0711 | 0.3044 | 1,396.8336 | 0.171281 | -403.07908 | -403.070639 | -403.069695 | -403.112285 | 32.705 | OCC1C2N1CC21CC1 | OCC1C2N1CC21CC1 | true | CCC1C2CC3(CC3)C12 | C1C2N1CC21CC1 | 125.171 | 33.0348 | -0.1747 | 2 | 1 |
99,262 | 4.40016 | 0.65651 | 0.59105 | 4.8579 | 73.88 | -0.2511 | 0.025 | 0.276 | 1,866.4931 | 0.168949 | -477.453646 | -477.443054 | -477.442109 | -477.490545 | 37.514 | CC(O)CNC(=O)CO | CC(O)CNC(=O)CO | true | CCC(C)CCC(C)C | 133.147 | 31.7763 | -1.5243 | 3 | 3 | |
47,863 | 2.50148 | 1.65809 | 1.16402 | 4.9433 | 71.03 | -0.237 | -0.0372 | 0.1998 | 1,060.4087 | 0.138521 | -455.180622 | -455.172642 | -455.171697 | -455.213501 | 30.125 | N=C1NCCCOC1=O | N=C1NCCCOC1=O | true | CC1CCCCCC1C | N=C1NCCCOC1=O | 128.131 | 31.3054 | -0.49983 | 3 | 2 |
9,493 | 3.07247 | 1.65602 | 1.52653 | 3.1731 | 65.15 | -0.2649 | 0.0175 | 0.2824 | 912.4814 | 0.129948 | -379.906551 | -379.898217 | -379.897273 | -379.939352 | 30.076 | CC1OCC1(N)C#N | CC1OCC1(N)C#N | true | CCC1(C)CCC1C | C1COC1 | 112.132 | 27.9454 | -0.37382 | 3 | 1 |
65,414 | 3.77821 | 0.85623 | 0.77661 | 4.2438 | 80.93 | -0.2559 | 0.0165 | 0.2724 | 1,456.8211 | 0.133983 | -380.829165 | -380.819634 | -380.81869 | -380.864003 | 34.445 | CC1(NC1CC#N)C#C | C#CC1(C)NC1CC#N | false | CCCC1CC1(C)CC | C1CN1 | 120.155 | 34.3917 | 0.26378 | 2 | 1 |
21,419 | 3.35236 | 2.47059 | 1.42236 | 4.1659 | 61.22 | -0.2261 | -0.0401 | 0.186 | 785.357 | 0.086691 | -410.863551 | -410.857148 | -410.856204 | -410.894307 | 23.891 | N=C1NN=CNC1=O | N=c1[nH]nc[nH]c1=O | false | CC1CCCCC1C | N=c1[nH]nc[nH]c1=O | 112.092 | 25.0631 | -1.42253 | 3 | 3 |
122,475 | 3.07964 | 0.79763 | 0.68248 | 0.5706 | 83.06 | -0.2325 | 0.031 | 0.2635 | 1,672.5375 | 0.168311 | -403.062732 | -403.052594 | -403.05165 | -403.09888 | 36.074 | COCCN1CC1C#C | C#CC1CN1CCOC | false | CCCCC1CC1CC | C1CN1 | 125.171 | 36.07 | -0.0498 | 2 | 0 |
31,097 | 2.48257 | 1.36133 | 0.88761 | 2.3514 | 70.03 | -0.1671 | 0.0451 | 0.2122 | 1,256.8403 | 0.122784 | -475.022106 | -475.012756 | -475.011812 | -475.056618 | 33.397 | COC1=C(O)OC(N)=C1 | COc1cc(N)oc1O | false | CCC1CC(C)CC1C | c1ccoc1 | 129.115 | 31.3372 | 0.576 | 4 | 2 |
63,269 | 2.06451 | 1.49285 | 1.35413 | 3.0271 | 78.54 | -0.2322 | -0.0154 | 0.2168 | 1,123.7954 | 0.178558 | -424.244659 | -424.234418 | -424.233474 | -424.278975 | 38.872 | CC1(O)CC(=O)C1(C)C | CC1(O)CC(=O)C1(C)C | true | CC1CC(C)(C)C1(C)C | O=C1CCC1 | 128.171 | 34.0288 | 0.7364 | 2 | 1 |
116,501 | 2.96398 | 1.08515 | 0.85895 | 1.6753 | 82.46 | -0.2422 | 0.0809 | 0.323 | 1,425.1774 | 0.206802 | -425.419456 | -425.41009 | -425.409146 | -425.453879 | 35.218 | CCC1COCCOC1 | CCC1COCCOC1 | true | CCC1CCCCCC1 | C1COCCOC1 | 130.187 | 35.419 | 1.0594 | 2 | 0 |
12,110 | 4.1739 | 1.21312 | 1.1569 | 1.3516 | 74.61 | -0.2507 | 0.0754 | 0.3262 | 1,135.4619 | 0.176318 | -348.974235 | -348.965753 | -348.964809 | -349.007453 | 32.515 | OC1(CC2CC2)CC1 | OC1(CC2CC2)CC1 | true | CC1(CC2CC2)CC1 | C1CC1CC1CC1 | 112.172 | 31.5248 | 1.3114 | 1 | 1 |
111,737 | 2.93529 | 1.14811 | 0.96857 | 3.2465 | 82.03 | -0.2434 | -0.0254 | 0.2181 | 1,293.7451 | 0.169835 | -403.118531 | -403.109529 | -403.108585 | -403.152557 | 33.516 | CCN1C2CCC12C=O | CCN1C2CCC21C=O | false | CCC1C2CCC12CC | C1CC2NC12 | 125.171 | 34.197 | 0.422 | 2 | 0 |
50,479 | 4.23011 | 0.87936 | 0.75783 | 2.636 | 86.82 | -0.2368 | -0.042 | 0.1948 | 1,445.6904 | 0.134715 | -384.684953 | -384.67624 | -384.675296 | -384.719161 | 31.817 | O=CC1CCC(=C1)C#C | C#CC1=CC(C=O)CC1 | false | CCC1CCC(CC)C1 | C1=CCCC1 | 120.151 | 35.704 | 1.1549 | 1 | 0 |
51,673 | 3.84506 | 1.03587 | 0.96137 | 1.9128 | 73.24 | -0.2525 | 0.024 | 0.2765 | 1,247.7928 | 0.148579 | -439.070218 | -439.062078 | -439.061133 | -439.104539 | 29.874 | O=CNC1CC2OCC12 | O=CNC1CC2OCC12 | true | CCCC1CC2CCC12 | C1CC2OCC12 | 127.143 | 30.8347 | -0.4803 | 2 | 1 |
78,861 | 2.82451 | 1.82676 | 1.39637 | 2.3081 | 74.88 | -0.2413 | 0.088 | 0.3293 | 964.685 | 0.147855 | -401.856845 | -401.849564 | -401.84862 | -401.888196 | 29.348 | CC1C2C3C(N13)C21CO1 | CC1C2C3C(N13)C21CO1 | true | CC1C2C3C1C1(CC1)C23 | C1C2C3C(N13)C21CO1 | 123.155 | 31.05 | -0.1599 | 2 | 0 |
114,165 | 4.33766 | 0.96618 | 0.87103 | 2.6962 | 74.7 | -0.2479 | -0.0016 | 0.2463 | 1,304.9168 | 0.136901 | -417.965149 | -417.956853 | -417.955909 | -417.998378 | 31.152 | OCC1NC2(CC12)C#N | N#CC12CC1C(CO)N2 | false | CCC1CC2(CC)CC12 | C1NC2CC12 | 124.143 | 30.4605 | -0.76722 | 3 | 2 |
19,481 | 3.90598 | 1.70046 | 1.62283 | 1.7461 | 67.09 | -0.2443 | 0.0784 | 0.3226 | 886.4823 | 0.154921 | -384.909292 | -384.902074 | -384.90113 | -384.940961 | 27.393 | COC1C2CCC1O2 | COC1C2CCC1O2 | true | CCC1C2CCC1C2 | C1CC2CC1O2 | 114.144 | 28.692 | 0.5626 | 2 | 0 |
35,035 | 3.09958 | 1.43693 | 1.3959 | 3.0628 | 74.5 | -0.2599 | 0.0282 | 0.2881 | 999.4046 | 0.151135 | -401.977478 | -401.970343 | -401.969399 | -402.008989 | 28.283 | N#CC1C2CCC1OC2 | N#CC1C2CCC1OC2 | true | CCC1C2CCC1CC2 | C1CC2CC1CO2 | 123.155 | 31.567 | 0.93498 | 2 | 0 |
105,987 | 2.73534 | 1.59709 | 1.2294 | 2.42 | 74.94 | -0.205 | 0.0621 | 0.2672 | 1,063.8552 | 0.146211 | -401.824103 | -401.816002 | -401.815058 | -401.856712 | 31.471 | CCC12C3C4C(N14)C23O | CCC12C3C4C(N41)C32O | false | CCC12C3C4C3C1(C)C42 | C12C3C1N1C2C31 | 123.155 | 30.8768 | -0.4239 | 2 | 1 |
40,761 | 2.63774 | 1.27306 | 0.97212 | 0.1652 | 90.1 | -0.2546 | 0.085 | 0.3396 | 1,312.2632 | 0.206216 | -351.118153 | -351.109263 | -351.108319 | -351.152153 | 34.775 | C1CC1C1CCC11CC1 | C1CC1C1CCC12CC2 | false | C1CC1C1CCC12CC2 | C1CC1C1CCC12CC2 | 122.211 | 37.115 | 2.5866 | 0 | 0 |
47,341 | 3.22081 | 1.15102 | 0.88427 | 3.8684 | 74.65 | -0.2741 | -0.0021 | 0.2719 | 1,254.1229 | 0.138119 | -418.042875 | -418.034824 | -418.03388 | -418.075903 | 29.93 | N=C1CC(CCO1)C#N | N#CC1CCOC(=N)C1 | false | CCC1CCCC(C)C1 | N=C1CCCCO1 | 124.143 | 32.0157 | 0.91385 | 3 | 1 |
24,268 | 4.05353 | 1.61936 | 1.25976 | 1.8149 | 66.12 | -0.2344 | -0.0108 | 0.2237 | 928.4674 | 0.103792 | -436.686266 | -436.680267 | -436.679323 | -436.716654 | 23.881 | C1C2OC2C2=C1N=CO2 | c1nc2c(o1)C1OC1C2 | false | C1CC2CC3CC3C2C1 | c1nc2c(o1)C1OC1C2 | 123.111 | 27.821 | 0.6706 | 3 | 0 |
3,616 | 4.56679 | 3.63782 | 2.8765 | 1.6076 | 58.95 | -0.2366 | 0.0927 | 0.3293 | 548.3764 | 0.128024 | -308.486338 | -308.481329 | -308.480385 | -308.514774 | 20.641 | C1C2C3COC1C23 | C1OC2CC3C1C23 | false | C1CC2C3CC1C23 | C1OC2CC3C1C23 | 96.129 | 24.827 | 0.6511 | 1 | 0 |
94,097 | 4.57365 | 0.97731 | 0.85177 | 2.2112 | 74.02 | -0.2386 | -0.0111 | 0.2276 | 1,346.3993 | 0.13666 | -455.192209 | -455.183489 | -455.182545 | -455.226962 | 30.651 | CC1COC(NC=O)=N1 | CC1COC(NC=O)=N1 | true | CCCC1CCC(C)C1 | C1=NCCO1 | 128.131 | 32.0487 | -0.4929 | 3 | 1 |
58,747 | 2.46848 | 1.41812 | 1.30495 | 2.7419 | 75.36 | -0.2438 | 0.0071 | 0.251 | 1,094.0137 | 0.158507 | -422.996226 | -422.987508 | -422.986563 | -423.029957 | 33.047 | CC(O)C12CC(C1)C2=O | CC(O)C12CC(C1)C2=O | true | CC(C)C12CC(C1)C2C | O=C1C2CC1C2 | 126.155 | 31.8448 | 0.3463 | 2 | 1 |
43,799 | 2.49655 | 1.63113 | 1.16059 | 2.3934 | 74.06 | -0.2426 | -0.0278 | 0.2148 | 1,066.6782 | 0.134221 | -421.797109 | -421.789023 | -421.788079 | -421.829969 | 30.685 | O=C1CC2(CO2)C11CC1 | O=C1CC2(CO2)C12CC2 | false | CC1CC2(CC2)C12CC2 | O=C1CC2(CO2)C12CC2 | 124.139 | 29.974 | 0.5084 | 2 | 0 |
131,237 | 4.9763 | 0.86721 | 0.78642 | 1.3611 | 65.65 | -0.2387 | -0.0508 | 0.188 | 1,365.5594 | 0.100316 | -470.002236 | -469.994147 | -469.993202 | -470.036344 | 28.418 | OC1=CN(CC=O)N=N1 | O=CCn1cc(O)nn1 | false | CCCC1CCC(C)C1 | c1c[nH]nn1 | 127.103 | 27.7508 | -0.8174 | 5 | 1 |
17,431 | 2.60117 | 2.52891 | 1.82515 | 0.2712 | 77.96 | -0.241 | 0.0902 | 0.3312 | 854.2762 | 0.177352 | -311.829224 | -311.821719 | -311.820775 | -311.860312 | 30.234 | CC1C2C3CC1(C)C23 | CC1C2C3CC1(C)C32 | false | CC1C2C3CC1(C)C32 | C1C2CC3C1C23 | 108.184 | 32.358 | 1.9083 | 0 | 0 |
57,124 | 3.56383 | 0.78872 | 0.67638 | 4.001 | 80.34 | -0.2498 | -0.0323 | 0.2175 | 1,568.651 | 0.098305 | -436.657888 | -436.648487 | -436.647542 | -436.692852 | 33.904 | NC(=O)C(O)C#CC#C | C#CC#CC(O)C(N)=O | false | CCCCC(C)C(C)C | 123.111 | 31.8102 | -1.5308 | 2 | 2 | |
95,915 | 2.09953 | 1.49723 | 1.20831 | 3.8246 | 78.42 | -0.2658 | 0.0349 | 0.3007 | 1,145.5997 | 0.171144 | -403.173132 | -403.163907 | -403.162963 | -403.207476 | 34.306 | CC1COCC1(C)C#N | CC1COCC1(C)C#N | true | CCC1(C)CCCC1C | C1CCOC1 | 125.171 | 33.703 | 1.18258 | 2 | 0 |
130,885 | 4.02882 | 1.24596 | 0.95165 | 1.791 | 61.17 | -0.2725 | -0.1345 | 0.1379 | 1,092.6741 | 0.065906 | -484.857662 | -484.850551 | -484.849607 | -484.890098 | 24.713 | O=CC1=NC(=O)NN=N1 | O=Cc1nn[nH]c(=O)n1 | false | CCC1CCCC(C)C1 | O=c1ncnn[nH]1 | 126.075 | 25.8352 | -1.6276 | 5 | 1 |
48,712 | 3.55708 | 1.35581 | 1.15642 | 3.6622 | 76.31 | -0.2283 | -0.0219 | 0.2064 | 1,075.72 | 0.148859 | -401.92232 | -401.914953 | -401.914008 | -401.954078 | 29.233 | O=CC12CC1C1CN1C2 | O=CC12CC1C1CN1C2 | true | CCC12CC3CC3C1C2 | C1C2CN3CC3C12 | 123.155 | 31.965 | -0.1106 | 2 | 0 |
124,596 | 2.66304 | 1.34062 | 1.10817 | 2.8212 | 72.82 | -0.2197 | 0.0179 | 0.2376 | 1,162.6855 | 0.148569 | -435.318668 | -435.309801 | -435.308856 | -435.352864 | 32.381 | CC(C)N1C=NNC1=O | CC(C)n1cn[nH]c1=O | false | CC(C)C1CCCC1C | O=c1[nH]cn[nH]1 | 127.147 | 33.2327 | 0.1523 | 3 | 1 |
123,823 | 3.64865 | 1.56199 | 1.12235 | 3.2973 | 77.07 | -0.2165 | -0.0232 | 0.1933 | 1,032.0668 | 0.12752 | -400.765472 | -400.758845 | -400.757901 | -400.796475 | 26.321 | C1CC2=C(C=NO2)C=C1 | C1=Cc2cnoc2CC1 | false | C1CCC2CCCC2C1 | C1=Cc2cnoc2CC1 | 121.139 | 33.858 | 1.634 | 2 | 0 |
37,085 | 2.23887 | 1.93785 | 1.32662 | 1.4947 | 83.23 | -0.2231 | 0.0843 | 0.3074 | 1,040.8397 | 0.171117 | -365.932301 | -365.924494 | -365.92355 | -365.964203 | 31.85 | C1C2N1C1(CC1)C21CC1 | C1C2N1C1(CC1)C21CC1 | true | C1C2C1C1(CC1)C21CC1 | C1C2N1C1(CC1)C21CC1 | 121.183 | 34.126 | 0.997 | 1 | 0 |
42,381 | 3.48185 | 1.03386 | 0.79716 | 1.6129 | 82.47 | -0.2416 | -0.0517 | 0.1899 | 1,339.7826 | 0.099116 | -395.662548 | -395.653363 | -395.652419 | -395.697647 | 32.937 | N=C(NC(=N)C#C)C#C | C#CC(=N)NC(=N)C#C | false | CCC(C)CC(C)CC | 119.127 | 36.2551 | -0.20306 | 2 | 3 | |
105,148 | 2.42768 | 1.23435 | 0.96415 | 3.7829 | 74.13 | -0.2705 | -0.012 | 0.2585 | 1,213.0498 | 0.11102 | -416.746453 | -416.737371 | -416.736427 | -416.780669 | 32.675 | OCC1(NC1C#C)C#N | C#CC1NC1(C#N)CO | false | CCC1CC1(CC)CC | C1CN1 | 122.127 | 31.1865 | -1.15392 | 3 | 2 |
22,017 | 2.56252 | 1.56845 | 0.97879 | 1.7889 | 75.86 | -0.2152 | -0.0414 | 0.1739 | 1,130.1561 | 0.111915 | -453.887952 | -453.879923 | -453.878979 | -453.920479 | 30.177 | CC1=NOC=CC1=NO | Cc1noccc1=NO | false | CCC1CCCCC1C | N=c1cconc1 | 126.115 | 28.5895 | 0.27292 | 4 | 1 |
106,060 | 2.448 | 1.5827 | 1.31648 | 1.4706 | 74.92 | -0.2299 | 0.0706 | 0.3005 | 1,058.8194 | 0.158203 | -422.961043 | -422.952545 | -422.951601 | -422.994083 | 32.615 | CC12CC3C(O1)C23CO | CC12CC3C(O1)C32CO | false | CCC12C3CC1(C)CC32 | C1C2OC3C1C23 | 126.155 | 30.9038 | 0.1561 | 2 | 1 |
29,646 | 2.42578 | 1.69378 | 1.00641 | 3.5753 | 65.66 | -0.175 | 0.0411 | 0.2161 | 1,105.4664 | 0.111241 | -491.089744 | -491.080556 | -491.079612 | -491.124131 | 32.537 | CN1C(=N)OC(O)=C1O | Cn1c(O)c(O)oc1=N | false | CC1CC(C)C(C)C1C | N=c1[nH]cco1 | 130.103 | 26.8633 | -0.49123 | 5 | 3 |
79,384 | 3.30363 | 1.39946 | 1.12161 | 4.2256 | 70.51 | -0.2492 | 0.0011 | 0.2503 | 1,046.5313 | 0.113359 | -416.713961 | -416.706715 | -416.70577 | -416.745676 | 28.016 | OC1C2C3NC2(C#N)C13 | N#CC12NC3C1C(O)C32 | false | CCC12CC3C1C(C)C32 | C1C2C3NC2C13 | 122.127 | 28.2545 | -1.15892 | 3 | 2 |
60,544 | 2.79423 | 1.25222 | 0.97871 | 1.6586 | 82.13 | -0.2362 | 0.077 | 0.3132 | 1,280.0232 | 0.192168 | -404.298046 | -404.288383 | -404.287439 | -404.332636 | 36.617 | CC(N1CC1)C1(C)CO1 | CC(N1CC1)C1(C)CO1 | true | CC(C1CC1)C1(C)CC1 | C1OC1CN1CC1 | 127.187 | 35.392 | 0.4794 | 2 | 0 |
98,071 | 3.20081 | 0.99772 | 0.81056 | 2.7996 | 82.88 | -0.2272 | -0.0418 | 0.1854 | 1,492.1476 | 0.180074 | -420.424755 | -420.413768 | -420.412824 | -420.461746 | 38.177 | CCC(=O)C(=N)N(C)C | CCC(=O)C(=N)N(C)C | true | CCC(C)C(C)C(C)C | 128.175 | 36.7117 | 0.50437 | 2 | 1 | |
62,585 | 3.00799 | 1.62324 | 1.37644 | 2.4948 | 75.13 | -0.2331 | -0.0045 | 0.2287 | 990.9052 | 0.146464 | -401.906872 | -401.898954 | -401.89801 | -401.938762 | 31.322 | CC1(C)C2C3C(N13)C2=O | CC1(C)C2C(=O)C3C2N31 | false | CC1C2C3C1C(C)(C)C23 | O=C1C2CN3C1C23 | 123.155 | 31.991 | 0.0303 | 2 | 0 |
102,960 | 2.94763 | 0.77674 | 0.67167 | 2.6719 | 70.53 | -0.258 | -0.0388 | 0.2192 | 1,618.9444 | 0.133713 | -455.138178 | -455.128108 | -455.127164 | -455.174825 | 34.103 | OCC(NCC=O)C#N | N#CC(CO)NCC=O | false | CCCCC(CC)CC | 128.131 | 30.5535 | -1.34062 | 4 | 2 | |
105,736 | 2.18896 | 1.42595 | 1.12435 | 2.4615 | 84.43 | -0.2328 | -0.0247 | 0.208 | 1,212.5433 | 0.181873 | -387.116574 | -387.107207 | -387.106263 | -387.151362 | 34.645 | CCC1(CCC=C1)C=O | CCC1(C=O)C=CCC1 | false | CCC1(CC)CCCC1 | C1=CCCC1 | 124.183 | 37.162 | 1.9317 | 1 | 0 |
32,161 | 2.91936 | 1.23629 | 0.88162 | 0.735 | 79.55 | -0.2118 | -0.0115 | 0.2003 | 1,268.3445 | 0.13834 | -418.06993 | -418.061749 | -418.060805 | -418.102803 | 31.353 | NC1=CC(CO)=CC=N1 | Nc1cc(CO)ccn1 | false | CCC1CCCC(C)C1 | c1ccncc1 | 124.143 | 34.5722 | 0.1561 | 3 | 2 |
112,362 | 2.28572 | 1.41264 | 0.92948 | 1.0982 | 75.65 | -0.2346 | -0.0001 | 0.2344 | 1,258.646 | 0.148801 | -435.334514 | -435.325584 | -435.32464 | -435.368596 | 32.956 | CCC1NC(=N)NC1=O | CCC1NC(=N)NC1=O | true | CCC1CC(C)CC1C | N=C1NCC(=O)N1 | 127.147 | 33.0841 | -0.58083 | 2 | 3 |
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