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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
4,373 | 3.91717 | 2.02177 | 1.33419 | 1.4989 | 63.74 | -0.2232 | -0.0136 | 0.2096 | 845.1216 | 0.098887 | -394.864229 | -394.857817 | -394.856873 | -394.894525 | 25.017 | NC1=NC=CC(O)=N1 | Nc1nccc(O)n1 | false | CC1CCCC(C)C1 | c1cncnc1 | 111.104 | 28.1092 | -0.2356 | 4 | 2 |
93,813 | 2.88892 | 1.25459 | 0.9126 | 2.5943 | 76.59 | -0.2358 | 0.0295 | 0.2653 | 1,277.2461 | 0.171988 | -440.332029 | -440.322924 | -440.32198 | -440.365857 | 33.892 | CN1CCC(O)CC1=O | CN1CCC(O)CC1=O | true | CC1CCC(C)C(C)C1 | O=C1CCCCN1 | 129.159 | 32.8778 | -0.4005 | 2 | 1 |
109,607 | 1.93193 | 1.33541 | 0.99959 | 1.1042 | 86.81 | -0.2332 | 0.0345 | 0.2677 | 1,326.5822 | 0.178814 | -387.047383 | -387.03664 | -387.035696 | -387.082954 | 39.507 | CCC1C(C)C1(O)C#C | C#CC1(O)C(C)C1CC | false | CCC1C(C)C1(C)CC | C1CC1 | 124.183 | 36.7278 | 1.0266 | 1 | 1 |
28,651 | 5.92369 | 1.04557 | 0.88893 | 6.9355 | 79.27 | -0.2436 | -0.0638 | 0.1798 | 1,197.5213 | 0.091799 | -411.857444 | -411.850092 | -411.849148 | -411.889289 | 27.431 | NC1=CN=C(C=N1)C#N | N#Cc1cnc(N)cn1 | false | CCC1CCC(C)CC1 | c1cnccn1 | 120.115 | 31.1594 | -0.06952 | 4 | 1 |
70,250 | 2.79128 | 1.46749 | 1.29127 | 1.0412 | 78.11 | -0.2345 | 0.0861 | 0.3206 | 1,111.3565 | 0.179677 | -424.228377 | -424.219099 | -424.218155 | -424.261675 | 36.128 | CC12CC1OC(C)(C)O2 | CC1(C)OC2CC2(C)O1 | false | CC1(C)CC2CC2(C)C1 | C1OC2CC2O1 | 128.171 | 33.059 | 1.3003 | 2 | 0 |
60,905 | 2.99512 | 1.30387 | 1.09089 | 1.5871 | 68.68 | -0.2411 | -0.0401 | 0.201 | 1,124.5602 | 0.134145 | -458.91968 | -458.911344 | -458.9104 | -458.953226 | 30.952 | OC(C=O)C12CC1CO2 | O=CC(O)C12CC1CO2 | false | CCC(C)C12CCC1C2 | C1OC2CC12 | 128.127 | 28.8608 | -0.6649 | 3 | 1 |
57,785 | 3.42475 | 0.71497 | 0.62738 | 1.848 | 90.45 | -0.2352 | 0.0374 | 0.2726 | 1,842.5508 | 0.180164 | -387.05504 | -387.044377 | -387.043433 | -387.092402 | 38.238 | CC(O)C#CC1CC1C | CC(O)C#CC1CC1C | true | CC(C)CCC1CC1C | C1CC1 | 124.183 | 36.7278 | 1.0266 | 1 | 1 |
26,653 | 2.18673 | 1.58518 | 0.93964 | 0.6734 | 84.36 | -0.1946 | 0.0336 | 0.2283 | 1,280.5539 | 0.169205 | -403.198986 | -403.188603 | -403.187659 | -403.234222 | 37.017 | CC1=C(C)C(C)=C(N)O1 | Cc1oc(N)c(C)c1C | false | CC1CC(C)C(C)C1C | c1ccoc1 | 125.171 | 37.3314 | 1.78706 | 2 | 1 |
73,686 | 2.29238 | 1.75978 | 1.36114 | 1.4885 | 76.6 | -0.2457 | 0.0799 | 0.3256 | 1,046.4543 | 0.185139 | -424.239329 | -424.231407 | -424.230463 | -424.271698 | 31.284 | CC12COCC1COC2 | CC12COCC1COC2 | true | CC12CCCC1CCC2 | C1OCC2COCC12 | 128.171 | 33.235 | 0.6693 | 2 | 0 |
21,915 | 3.38763 | 2.42325 | 1.41271 | 2.8034 | 56.23 | -0.2555 | -0.0639 | 0.1917 | 776.901 | 0.07278 | -434.530794 | -434.524673 | -434.523729 | -434.56112 | 22.975 | OC1=NOC=CC1=O | O=c1cconc1O | false | CC1CCCCC1C | O=c1cconc1 | 113.072 | 24.4378 | -0.2596 | 4 | 1 |
36,959 | 5.10868 | 0.68036 | 0.64411 | 2.8417 | 84.44 | -0.2325 | 0.0204 | 0.2529 | 1,792.4991 | 0.169613 | -403.105538 | -403.09632 | -403.095376 | -403.140987 | 33.73 | C1CC1OC=NC1CC1 | C(=NC1CC1)OC1CC1 | false | C(CC1CC1)CC1CC1 | C(=NC1CC1)OC1CC1 | 125.171 | 35.621 | 1.3561 | 2 | 0 |
52,464 | 159.87117 | 0.37933 | 0.37933 | 1.9087 | 143.53 | -0.2266 | -0.0676 | 0.1589 | 2,708.1537 | 0.085798 | -345.074477 | -345.064771 | -345.063827 | -345.108868 | 33.347 | CC#CC#CC#CC#C | C#CC#CC#CC#CC | false | CCCCCCCCC | 112.131 | 37.835 | 0.6497 | 0 | 0 | |
49,400 | 3.45102 | 1.3874 | 1.1345 | 5.2319 | 68.28 | -0.2371 | -0.0162 | 0.2209 | 1,030.4051 | 0.100462 | -436.647047 | -436.639986 | -436.639041 | -436.67956 | 26.331 | O=CN1C2C3C2C(=O)C13 | O=CN1C2C(=O)C3C2C31 | false | CCC1C2C(C)C3C1C23 | O=C1C2NC3C1C23 | 123.111 | 27.466 | -0.9757 | 2 | 0 |
20,274 | 5.17234 | 2.06208 | 1.98728 | 0.2104 | 74.3 | -0.2492 | 0.1051 | 0.3543 | 753.9448 | 0.157432 | -310.607339 | -310.601896 | -310.600952 | -310.636392 | 24.108 | C1C2C1C1C3CC1C23 | C1C2C1C1C3CC1C23 | true | C1C2C1C1C3CC1C23 | C1C2C1C1C3CC1C23 | 106.168 | 30.174 | 1.5182 | 0 | 0 |
68,911 | 2.72682 | 1.51868 | 1.18666 | 4.3835 | 68.34 | -0.2589 | 0.009 | 0.2679 | 1,060.0971 | 0.134504 | -458.996277 | -458.98797 | -458.987026 | -459.028811 | 32.022 | CC12CC1(O)CC(=O)O2 | CC12CC1(O)CC(=O)O2 | true | CC1CC2(C)CC2(C)C1 | O=C1CC2CC2O1 | 128.127 | 28.6808 | -0.1732 | 3 | 1 |
75,656 | 2.44208 | 1.83001 | 1.27004 | 3.8991 | 79.52 | -0.2259 | 0.0298 | 0.2557 | 1,051.2057 | 0.17167 | -403.168165 | -403.159682 | -403.158738 | -403.200979 | 32.715 | CN1C(=O)C2CC1(C)C2 | CN1C(=O)C2CC1(C)C2 | true | CC1C2CC(C)(C2)C1C | O=C1NC2CC1C2 | 125.171 | 33.899 | 0.6271 | 1 | 0 |
32,548 | 2.68298 | 1.51878 | 0.97721 | 2.8054 | 77.14 | -0.2017 | -0.0307 | 0.171 | 1,157.5611 | 0.125524 | -437.928421 | -437.920333 | -437.919388 | -437.961261 | 30.047 | CNC1=COC=CC1=O | CNc1coccc1=O | false | CCC1CCCCC1C | O=c1ccocc1 | 125.127 | 34.5247 | 0.6815 | 3 | 1 |
12,610 | 3.24434 | 2.26439 | 1.35712 | 2.0122 | 59.17 | -0.2628 | -0.0066 | 0.2562 | 846.8964 | 0.108388 | -415.950929 | -415.943269 | -415.942324 | -415.983455 | 26.524 | CN1C(=O)CNC1=O | CN1C(=O)CNC1=O | true | CC1CCC(C)C1C | O=C1CNC(=O)N1 | 114.104 | 26.1687 | -0.832 | 2 | 1 |
45,120 | 2.53483 | 1.68746 | 1.18899 | 4.7332 | 71.75 | -0.239 | -0.0836 | 0.1554 | 1,040.7595 | 0.136379 | -421.851033 | -421.843318 | -421.842374 | -421.88391 | 29.498 | O=C1CC2CC2CC1=O | O=C1CC2CC2CC1=O | true | CC1CC2CC2CC1C | O=C1CC2CC2CC1=O | 124.139 | 30.845 | 0.5545 | 2 | 0 |
24,573 | 2.25287 | 2.05741 | 1.24759 | 0.8799 | 77.74 | -0.2096 | -0.0467 | 0.1628 | 978.547 | 0.113 | -416.768695 | -416.761109 | -416.760165 | -416.801164 | 28.19 | O1C=CN=CC=NC=C1 | c1cnccoccn1 | false | C1CCCCCCCC1 | c1cnccoccn1 | 122.127 | 31.926 | 1.194 | 3 | 0 |
43,460 | 2.90644 | 1.46252 | 1.06115 | 2.8578 | 70.96 | -0.2469 | -0.0364 | 0.2104 | 1,097.2735 | 0.124074 | -437.937886 | -437.929962 | -437.929018 | -437.970729 | 30.062 | O=C1CC(=O)C2(CC2)N1 | O=C1CC(=O)C2(CC2)N1 | true | CC1CC(C)C2(CC2)C1 | O=C1CC(=O)C2(CC2)N1 | 125.127 | 29.7317 | -0.392 | 2 | 1 |
18,236 | 4.69898 | 1.71223 | 1.39042 | 3.499 | 67.99 | -0.244 | 0.032 | 0.276 | 906.1675 | 0.131548 | -379.903874 | -379.896616 | -379.895672 | -379.935726 | 26.415 | CN=C1OCC2CN12 | CN=C1OCC2CN12 | true | CCC1CCC2CC12 | N=C1OCC2CN12 | 112.132 | 29.805 | -0.3134 | 2 | 0 |
108,988 | 2.69174 | 1.43847 | 1.16456 | 1.8013 | 83.56 | -0.2218 | 0.0096 | 0.2314 | 1,165.2198 | 0.181815 | -387.058185 | -387.049366 | -387.048422 | -387.091585 | 34.24 | CCC1=CC2CC1(C)O2 | CCC1=CC2CC1(C)O2 | true | CCC1CC2CC1(C)C2 | C1=CC2CC1O2 | 124.183 | 36.269 | 1.884 | 1 | 0 |
110,193 | 2.39449 | 1.24983 | 0.87822 | 1.3402 | 68.62 | -0.2667 | -0.0502 | 0.2165 | 1,282.9732 | 0.121539 | -475.004405 | -474.99527 | -474.994326 | -475.03944 | 31.334 | COC1C(OC1=N)C=O | COC1C(=N)OC1C=O | false | CCC1CC(C)C1CC | N=C1CCO1 | 129.115 | 29.4607 | -0.42363 | 4 | 1 |
76,964 | 1.8104 | 1.6806 | 0.92077 | 2.6204 | 72.02 | -0.2495 | -0.0138 | 0.2357 | 1,239.3264 | 0.134949 | -455.178029 | -455.168828 | -455.167884 | -455.212582 | 33.042 | CC1C(N1C=O)C(N)=O | CC1C(C(N)=O)N1C=O | false | CCC1C(C)C1C(C)C | C1CN1 | 128.131 | 30.3474 | -1.2992 | 2 | 1 |
80,022 | 2.28656 | 1.96379 | 1.33704 | 2.0102 | 80.55 | -0.1963 | 0.0195 | 0.2158 | 1,028.8242 | 0.168776 | -403.073897 | -403.064917 | -403.063972 | -403.10717 | 34.988 | CN1C2C=CC1C2(C)O | CN1C2C=CC1C2(C)O | true | CC1C2CCC1C2(C)C | C1=CC2CC1N2 | 125.171 | 35.1028 | -0.0102 | 2 | 1 |
88,214 | 3.38087 | 1.21223 | 1.04282 | 2.4355 | 71.28 | -0.2576 | 0.0649 | 0.3224 | 1,173.6622 | 0.160315 | -460.13634 | -460.128266 | -460.127322 | -460.168836 | 31.448 | OC1CC11COCOC1 | OC1CC12COCOC2 | false | CC1CC12CCCCC2 | C1OCC2(CC2)CO1 | 130.143 | 29.8278 | -0.2583 | 3 | 1 |
110,564 | 3.1025 | 1.29075 | 1.07905 | 1.1794 | 87.81 | -0.2033 | 0.0904 | 0.2937 | 1,233.9298 | 0.193234 | -367.11996 | -367.111124 | -367.11018 | -367.153459 | 34.359 | CCN1C2C3CC2(C)C13 | CCN1C2C3CC2(C)C31 | false | CCC1C2C3CC2(C)C13 | C1C2C3NC2C13 | 123.199 | 36.17 | 1.0989 | 1 | 0 |
25,522 | 5.62509 | 1.00306 | 0.8529 | 2.2749 | 68.53 | -0.2708 | -0.0565 | 0.2143 | 1,234.0203 | 0.090752 | -452.821257 | -452.814043 | -452.813099 | -452.854156 | 25.257 | O=COC1=NC=NC=C1 | O=COc1ccncn1 | false | CCCC1CCCCC1 | c1cncnc1 | 124.099 | 28.724 | 0.0118 | 4 | 0 |
90,989 | 2.79323 | 1.8779 | 1.37238 | 0.4003 | 66.76 | -0.2438 | 0.0569 | 0.3007 | 943.874 | 0.135372 | -458.894284 | -458.886938 | -458.885994 | -458.9257 | 29.576 | CC1OC2C3OC2C13O | CC1OC2C3OC2C13O | true | CC1CC2C3CC2C13C | C1OC2C3OC2C13 | 128.127 | 27.9458 | -0.7142 | 3 | 1 |
16,702 | 3.59827 | 1.81707 | 1.58786 | 1.6008 | 66.38 | -0.252 | 0.0834 | 0.3354 | 879.4793 | 0.155141 | -384.917048 | -384.910002 | -384.909058 | -384.947896 | 28.248 | CC1CC2OC1C2O | CC1CC2OC1C2O | true | CC1CC2CC1C2C | C1CC2CC1O2 | 114.144 | 28.4488 | 0.1545 | 2 | 1 |
95,112 | 2.56521 | 1.45831 | 1.23606 | 2.703 | 78.61 | -0.2409 | 0.0257 | 0.2667 | 1,084.8764 | 0.148284 | -401.900022 | -401.891822 | -401.890878 | -401.932809 | 32.237 | OC1CCC2NC12C#C | C#CC12NC1CCC2O | false | CCC12CC1CCC2C | C1CC2NC2C1 | 123.155 | 33.7285 | -0.5151 | 2 | 2 |
56,866 | 3.37249 | 0.95569 | 0.77492 | 3.3352 | 76.87 | -0.2547 | -0.0325 | 0.2222 | 1,417.969 | 0.14592 | -401.977288 | -401.968125 | -401.967181 | -402.011989 | 33.234 | CC(C#N)C1CC(=O)C1 | CC(C#N)C1CC(=O)C1 | true | CCC(C)C1CC(C)C1 | O=C1CCC1 | 123.155 | 32.508 | 1.12518 | 2 | 0 |
50,598 | 2.56689 | 1.65524 | 1.35922 | 3.5039 | 67.07 | -0.2469 | -0.0305 | 0.2163 | 985.057 | 0.136357 | -458.940582 | -458.932899 | -458.931955 | -458.973735 | 28.075 | O=CC1OCC2OCC12 | O=CC1OCC2OCC12 | true | CCC1CCC2CCC12 | C1OCC2OCC12 | 128.127 | 29.034 | -0.4009 | 3 | 0 |
123,102 | 6.37519 | 0.46996 | 0.44715 | 4.186 | 81.36 | -0.2451 | 0.0343 | 0.2795 | 2,442.483 | 0.191408 | -441.520009 | -441.508382 | -441.507438 | -441.559374 | 39.165 | CCOCCCC(N)=O | CCOCCCC(N)=O | true | CCCCCCC(C)C | 131.175 | 34.9214 | 0.2884 | 2 | 1 | |
64,619 | 2.94136 | 1.46681 | 1.38189 | 4.8354 | 72.75 | -0.2684 | -0.027 | 0.2414 | 994.5398 | 0.12517 | -396.920433 | -396.912706 | -396.911762 | -396.952466 | 29.381 | CC1(N=CN2CC12)C#N | CC1(C#N)N=CN2CC21 | false | CCC1(C)CCC2CC21 | C1=NCC2CN12 | 121.143 | 33.004 | -0.00522 | 3 | 0 |
31,443 | 3.05569 | 1.37654 | 0.9546 | 4.0539 | 68.79 | -0.2711 | -0.0805 | 0.1906 | 1,140.6872 | 0.101488 | -470.030437 | -470.022749 | -470.021805 | -470.063199 | 27.933 | OCC1=NC(=N)OC=N1 | N=c1nc(CO)nco1 | false | CCC1CCCC(C)C1 | N=c1ncnco1 | 127.103 | 26.0755 | -0.95863 | 5 | 2 |
7,405 | 3.60147 | 1.63582 | 1.24536 | 3.808 | 52.45 | -0.2414 | -0.0894 | 0.152 | 920.541 | 0.082571 | -451.862667 | -451.85431 | -451.853366 | -451.896351 | 28.932 | NC(=O)C(=O)C(N)=O | NC(=O)C(=O)C(N)=O | true | CC(C)C(C)C(C)C | 116.076 | 23.3958 | -2.4739 | 3 | 2 | |
97,804 | 3.85989 | 0.63522 | 0.57721 | 2.4784 | 82.84 | -0.2494 | 0.0235 | 0.2729 | 1,953.7312 | 0.156911 | -422.974341 | -422.964063 | -422.963119 | -423.011528 | 35.661 | CCC#CC1OC1CO | CCC#CC1OC1CO | true | CCCCC1CC1CC | C1CO1 | 126.155 | 33.8138 | 0.1595 | 2 | 1 |
66,199 | 2.39045 | 1.5459 | 1.39579 | 3.7525 | 72.57 | -0.2647 | 0.003 | 0.2678 | 1,024.4932 | 0.136634 | -418.037569 | -418.029337 | -418.028392 | -418.070246 | 30.91 | CC1(CCN=CO1)C#N | CC1(C#N)CCN=CO1 | false | CCC1(C)CCCCC1 | C1=NCCCO1 | 124.143 | 33.079 | 0.71728 | 3 | 0 |
45,929 | 3.02761 | 1.51496 | 1.02947 | 1.8118 | 66.56 | -0.2523 | -0.06 | 0.1923 | 1,068.2589 | 0.102746 | -470.049835 | -470.042284 | -470.041339 | -470.082528 | 27.832 | N=C1NCC(=O)OC1=N | N=C1NCC(=O)OC1=N | true | CC1CCC(C)C(C)C1 | N=C1NCC(=O)OC1=N | 127.103 | 29.5481 | -0.91266 | 4 | 3 |
43,118 | 3.74854 | 1.53536 | 1.47461 | 2.0996 | 70.78 | -0.2397 | -0.0075 | 0.2322 | 922.5623 | 0.139281 | -421.830499 | -421.824232 | -421.823288 | -421.860998 | 26.005 | O=C1C2CC3OCC2C13 | O=C1C2CC3OCC2C13 | true | CC1C2CC3CCC2C31 | O=C1C2CC3OCC2C13 | 124.139 | 29.834 | 0.2202 | 2 | 0 |
125,541 | 5.03091 | 1.27379 | 1.02948 | 2.2488 | 83.79 | -0.2124 | -0.0234 | 0.1889 | 1,143.6303 | 0.138587 | -380.91049 | -380.903097 | -380.902153 | -380.942508 | 28.313 | CC1=NN2CC=CC2=C1 | Cc1cc2n(n1)CC=C2 | false | CC1CC2CCCC2C1 | C1=Cc2ccnn2C1 | 120.155 | 35.998 | 1.21832 | 2 | 0 |
102,133 | 3.26835 | 0.77424 | 0.64504 | 4.705 | 82.25 | -0.2572 | 0.015 | 0.2722 | 1,702.998 | 0.14529 | -401.938021 | -401.927375 | -401.926431 | -401.976204 | 36.065 | CC#CC(CO)CC#N | CC#CC(CO)CC#N | true | CCCC(CC)CCC | 123.155 | 34.2558 | 0.53188 | 2 | 1 | |
116,074 | 2.67804 | 1.12418 | 0.83438 | 4.5934 | 79.01 | -0.2559 | 0.0155 | 0.2714 | 1,406.8597 | 0.183245 | -424.281643 | -424.272536 | -424.271592 | -424.315979 | 33.819 | CCC1CCOC(=O)C1 | CCC1CCOC(=O)C1 | true | CCC1CCCC(C)C1 | O=C1CCCCO1 | 128.171 | 33.974 | 1.3496 | 2 | 0 |
38,769 | 3.04309 | 1.56824 | 1.16538 | 1.5963 | 84.22 | -0.2392 | 0.016 | 0.2552 | 1,083.8754 | 0.17453 | -365.981982 | -365.974761 | -365.973817 | -366.013237 | 30.17 | C1C2CC3NC3C=CC12 | C1=CC2NC2CC2CC12 | false | C1CC2CC2CC2CC12 | C1=CC2NC2CC2CC12 | 121.183 | 36.0657 | 0.9228 | 1 | 1 |
118,155 | 3.40411 | 0.78195 | 0.66883 | 0.9855 | 90.44 | -0.2501 | 0.0867 | 0.3368 | 1,776.7709 | 0.227928 | -389.47599 | -389.465367 | -389.464423 | -389.512195 | 38.666 | COCC(C)C1CCC1 | COCC(C)C1CCC1 | true | CCCC(C)C1CCC1 | C1CCC1 | 128.215 | 38.381 | 2.069 | 1 | 0 |
1,698 | 4.37718 | 2.11946 | 1.87211 | 4.1171 | 64.59 | -0.3031 | 0.033 | 0.3361 | 748.5932 | 0.137225 | -288.653529 | -288.646408 | -288.645464 | -288.684349 | 26.425 | CC1(CCC1)C#N | CC1(C#N)CCC1 | false | CCC1(C)CCC1 | C1CCC1 | 95.145 | 27.571 | 1.70018 | 1 | 0 |
37,770 | 2.46901 | 2.44022 | 1.8143 | 0.5464 | 81.51 | -0.2122 | 0.025 | 0.2371 | 853.9463 | 0.164409 | -348.760377 | -348.754425 | -348.753481 | -348.790157 | 26.735 | C1C2C3C=CC4C1C4C23 | C1=CC2C3CC4C1C4C23 | false | C1CC2C3CC4C1C4C23 | C1=CC2C3CC4C1C4C23 | 118.179 | 34.697 | 1.6843 | 0 | 0 |
18,840 | 3.96189 | 2.18071 | 1.84103 | 0.9799 | 66.11 | -0.2295 | 0.0679 | 0.2974 | 762.8925 | 0.144614 | -363.817755 | -363.81143 | -363.810486 | -363.847894 | 25.765 | OC1CN2C3CC1C23 | OC1CN2C3CC1C32 | false | CC1CC2C3CC1C23 | C1CN2C3CC1C32 | 111.144 | 28.3958 | -0.5664 | 2 | 1 |
74,020 | 2.47203 | 1.9266 | 1.26741 | 2.5497 | 78.7 | -0.2276 | 0.0019 | 0.2295 | 1,015.3744 | 0.148854 | -401.881044 | -401.873518 | -401.872574 | -401.912893 | 29.378 | CC1=C2COC2C2NC12 | CC1=C2COC2C2NC12 | true | CC1C2CCC2C2CC12 | C1=C2COC2C2NC12 | 123.155 | 33.1517 | 0.0557 | 2 | 1 |
55,043 | 3.90617 | 0.84644 | 0.78588 | 2.8844 | 83.44 | -0.2457 | -0.0175 | 0.2282 | 1,503.618 | 0.156317 | -385.86966 | -385.859816 | -385.858872 | -385.905062 | 35.709 | CC(=O)C1CC1CC#C | C#CCC1CC1C(C)=O | false | CCCC1CC1C(C)C | C1CC1 | 122.167 | 35.728 | 1.2348 | 1 | 0 |
121,118 | 3.6411 | 0.81543 | 0.76556 | 2.1484 | 82.87 | -0.2425 | 0.073 | 0.3155 | 1,618.8692 | 0.205461 | -425.43518 | -425.425276 | -425.424331 | -425.471076 | 36.68 | CCOC1CCC(O)C1 | CCOC1CCC(O)C1 | true | CCCC1CCC(C)C1 | C1CCCC1 | 130.187 | 35.2718 | 0.9363 | 2 | 1 |
35,740 | 2.91916 | 1.3007 | 1.14729 | 3.7847 | 75.37 | -0.2475 | 0.0274 | 0.2749 | 1,121.6812 | 0.150196 | -398.112586 | -398.104501 | -398.103557 | -398.146126 | 30.526 | N#CC1CC2(CN2)CN1 | N#CC1CC2(CN1)CN2 | false | CCC1CCC2(CC2)C1 | C1CC2(CN1)CN2 | 123.159 | 32.7544 | -0.78612 | 3 | 2 |
112,975 | 5.03091 | 0.74477 | 0.70056 | 1.0416 | 87.3 | -0.2429 | 0.0808 | 0.3237 | 1,698.0037 | 0.20528 | -388.256477 | -388.2469 | -388.245956 | -388.291561 | 35.728 | COC1CC(C1)C1CC1 | COC1CC(C2CC2)C1 | false | CCC1CC(C2CC2)C1 | C1CC(C2CC2)C1 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
16,127 | 4.81941 | 1.67824 | 1.45886 | 3.1701 | 58.9 | -0.2823 | -0.0084 | 0.2739 | 829.2325 | 0.096163 | -398.585361 | -398.578864 | -398.57792 | -398.616081 | 23.913 | N#CC12COCC1O2 | N#CC12COCC1O2 | true | CCC12CCCC1C2 | C1OCC2OC12 | 111.1 | 24.036 | -0.32222 | 3 | 0 |
91,440 | 2.67485 | 1.61375 | 1.21751 | 3.0251 | 75.35 | -0.2432 | -0.0329 | 0.2104 | 1,054.3156 | 0.159461 | -423.003978 | -422.995916 | -422.994972 | -423.036774 | 31.089 | OC1CC2CC(C=O)C12 | O=CC1CC2CC(O)C12 | false | CCC1CC2CC(C)C12 | C1CC2CCC12 | 126.155 | 31.7748 | 0.2022 | 2 | 1 |
42,903 | 2.92222 | 1.54728 | 1.28264 | 3.8686 | 75.53 | -0.2399 | -0.0106 | 0.2294 | 1,035.9316 | 0.148409 | -401.916759 | -401.909054 | -401.90811 | -401.949134 | 29.614 | O=C1N2CC2C11CCC1 | O=C1N2CC2C12CCC2 | false | CC1C2CC2C12CCC2 | O=C1N2CC2C12CCC2 | 123.155 | 31.785 | 0.3811 | 1 | 0 |
39,910 | 4.1795 | 1.5045 | 1.37105 | 3.4148 | 80.37 | -0.2126 | -0.0544 | 0.1582 | 964.7327 | 0.136066 | -380.71192 | -380.70521 | -380.704266 | -380.742657 | 28.192 | C1CC11N=C2NC3C2C13 | C1CC12N=C1NC3C1C32 | false | C1C2CC3(CC3)C3C1C23 | C1CC12N=C1NC3C1C32 | 120.155 | 33.3037 | 0.1489 | 2 | 1 |
121,288 | 2.62555 | 1.09625 | 0.86704 | 1.0209 | 89.1 | -0.2226 | 0.0356 | 0.2582 | 1,446.8415 | 0.205413 | -388.302152 | -388.292161 | -388.291217 | -388.337467 | 36.436 | COCC1CCC=C1C | COCC1CCC=C1C | true | CCCC1CCCC1C | C1=CCCC1 | 126.199 | 38.357 | 1.9891 | 1 | 0 |
118,549 | 1.81225 | 1.00234 | 0.68047 | 4.0029 | 84 | -0.274 | 0.0118 | 0.2858 | 1,727.4843 | 0.202841 | -425.467599 | -425.45633 | -425.455386 | -425.505445 | 39.062 | CCCC(CC)OC=O | CCCC(CC)OC=O | true | CCCC(CC)CCC | 130.187 | 36.136 | 1.7381 | 2 | 0 | |
97,336 | 5.33468 | 0.72207 | 0.65828 | 2.2736 | 82.17 | -0.2432 | -0.0044 | 0.2388 | 1,712.7682 | 0.147173 | -435.278494 | -435.269067 | -435.268123 | -435.313686 | 33.036 | CN=CNC(=O)N1CC1 | CN=CNC(=O)N1CC1 | true | CCCCC(C)C1CC1 | C1CN1 | 127.147 | 34.5207 | -0.3303 | 2 | 1 |
63,964 | 3.618 | 1.20071 | 1.14251 | 2.3255 | 77.92 | -0.2412 | -0.0045 | 0.2367 | 1,149.906 | 0.158483 | -422.990501 | -422.982144 | -422.9812 | -423.02303 | 32.787 | CC1(O)CC2OCC2=C1 | CC1(O)C=C2COC2C1 | false | CC1(C)CC2CCC2C1 | C1=C2COC2CC1 | 126.155 | 33.0638 | 0.4663 | 2 | 1 |
36,118 | 3.8863 | 1.11286 | 0.9903 | 0.5004 | 85.35 | -0.2277 | 0.0203 | 0.248 | 1,232.1092 | 0.15916 | -348.719548 | -348.711313 | -348.710369 | -348.752439 | 32.5 | C#CCC12CC1C=CC2 | C#CCC12CC=CC1C2 | false | CCCC12CCCC1C2 | C1=CC2CC2C1 | 118.179 | 37.747 | 1.9759 | 0 | 0 |
127,019 | 6.71598 | 0.84449 | 0.75776 | 1.5468 | 68.79 | -0.2297 | 0.019 | 0.2487 | 1,473.3695 | 0.124551 | -471.212514 | -471.203881 | -471.202936 | -471.246421 | 31.019 | CCOC1=NC(N)=NO1 | CCOc1nc(N)no1 | false | CCCC1CCC(C)C1 | c1ncon1 | 129.119 | 29.8794 | 0.0505 | 5 | 1 |
132,600 | 3.21532 | 1.31729 | 0.93515 | 3.3079 | 65.25 | -0.221 | -0.0258 | 0.1953 | 1,103.0192 | 0.089439 | -502.05531 | -502.048161 | -502.047216 | -502.086821 | 27.761 | NC1=CC(F)=CN=C1F | Nc1cc(F)cnc1F | false | CC1CCC(C)C(C)C1 | c1ccncc1 | 130.097 | 28.5654 | 0.942 | 2 | 1 |
131,574 | 7.59991 | 0.66239 | 0.61161 | 3.4366 | 74.72 | -0.2646 | -0.0569 | 0.2078 | 1,695.9461 | 0.088852 | -452.699768 | -452.691522 | -452.690578 | -452.734755 | 27.672 | OCC#CC1=NC=NO1 | OCC#Cc1ncno1 | false | CCCCC1CCCC1 | c1ncon1 | 124.099 | 28.2618 | -0.5866 | 4 | 1 |
13,774 | 3.49945 | 1.46881 | 1.2207 | 4.5207 | 73.84 | -0.2152 | 0.0292 | 0.2443 | 1,039.9296 | 0.15339 | -343.963754 | -343.955155 | -343.95421 | -343.996985 | 31.378 | CN(C)C1CC1C#N | CN(C)C1CC1C#N | true | CCC1CC1C(C)C | C1CC1 | 110.16 | 31.195 | 0.46008 | 2 | 0 |
87,098 | 3.04251 | 1.16586 | 0.97728 | 2.4723 | 78.16 | -0.2543 | -0.0605 | 0.1938 | 1,240.4854 | 0.131923 | -421.79217 | -421.782414 | -421.78147 | -421.82688 | 35.488 | CC1CC1(O)C(=O)C#C | C#CC(=O)C1(O)CC1C | false | CCC(C)C1(C)CC1C | C1CC1 | 124.139 | 32.5708 | -0.0404 | 2 | 1 |
44,378 | 3.40921 | 1.6513 | 1.384 | 3.738 | 71.38 | -0.2115 | 0.0276 | 0.239 | 939.2774 | 0.139361 | -417.996894 | -417.990221 | -417.989277 | -418.027863 | 27.326 | O=C1CN2CC3C(N1)C23 | O=C1CN2CC3C(N1)C32 | false | CC1CC2CC3C(C1)C23 | O=C1CN2CC3C(N1)C32 | 124.143 | 30.7817 | -1.2012 | 2 | 1 |
41,159 | 2.87279 | 1.8742 | 1.42889 | 1.6983 | 73.79 | -0.2379 | 0.071 | 0.3089 | 948.6123 | 0.161908 | -422.980139 | -422.973428 | -422.972483 | -423.010829 | 28.33 | C1OC2CCC3CC12O3 | C1CC2OCC23CC1O3 | false | C1CC2CCC23CC1C3 | C1CC2OCC23CC1O3 | 126.155 | 31.195 | 0.7067 | 2 | 0 |
115,262 | 3.36546 | 1.02417 | 0.81688 | 4.4376 | 73.35 | -0.2518 | -0.0565 | 0.1952 | 1,337.0075 | 0.125929 | -434.081091 | -434.072713 | -434.071769 | -434.114637 | 30.38 | OCC1CNC(=N1)C#N | N#CC1=NC(CO)CN1 | false | CCC1CCC(CC)C1 | C1=NCCN1 | 125.131 | 31.9245 | -1.12742 | 4 | 2 |
59,907 | 4.41445 | 0.70051 | 0.65546 | 1.1724 | 79.33 | -0.275 | -0.0222 | 0.2527 | 1,766.9489 | 0.16817 | -440.33191 | -440.321452 | -440.320508 | -440.368675 | 36.499 | CC(C)CC(=O)OC=N | CC(C)CC(=O)OC=N | true | CCCC(C)CC(C)C | 129.159 | 34.3307 | 1.18277 | 3 | 1 | |
87,437 | 4.53728 | 1.19514 | 1.11429 | 1.7977 | 80.51 | -0.2508 | 0.0994 | 0.3503 | 1,155.3234 | 0.159084 | -385.794609 | -385.787131 | -385.786186 | -385.826393 | 29.963 | CC1OC11C2C3CC2C13 | CC1OC12C1C3CC1C32 | false | CC1CC12C1C3CC1C32 | C1C2C3C1C2C31CO1 | 122.167 | 31.855 | 1.0396 | 1 | 0 |
8,966 | 5.79183 | 0.91515 | 0.79794 | 2.9117 | 65.56 | -0.2789 | -0.0926 | 0.1862 | 1,307.2666 | 0.092567 | -361.449128 | -361.440623 | -361.439679 | -361.483089 | 28.894 | O=C(CCC#C)C#N | C#CCCC(=O)C#N | false | CCCCC(C)CC | 107.112 | 28.687 | 0.49248 | 2 | 0 | |
58,430 | 2.76407 | 1.29556 | 1.2489 | 1.3602 | 85.44 | -0.2562 | 0.0699 | 0.3261 | 1,185.3971 | 0.205195 | -388.241875 | -388.232616 | -388.231671 | -388.275435 | 36.773 | CC(C)C1(O)C2CC1C2 | CC(C)C1(O)C2CC1C2 | true | CC(C)C1(C)C2CC1C2 | C1C2CC1C2 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
125,001 | 2.94601 | 1.27304 | 0.92573 | 2.8014 | 71.94 | -0.2291 | 0.0008 | 0.2299 | 1,230.6761 | 0.135789 | -455.141371 | -455.132193 | -455.131249 | -455.175459 | 33.334 | CC1=C(CO)ON=C1N | Cc1c(N)noc1CO | false | CCC1CCC(C)C1C | c1cnoc1 | 128.131 | 31.5752 | 0.05752 | 4 | 2 |
30,878 | 2.41675 | 1.42601 | 0.93863 | 2.6335 | 73.79 | -0.1844 | 0.0199 | 0.2042 | 1,249.3039 | 0.135131 | -455.169715 | -455.16026 | -455.159316 | -455.204357 | 33.237 | COC1=C(N)N=C(C)O1 | COc1oc(C)nc1N | false | CCC1CC(C)CC1C | c1cocn1 | 128.131 | 32.2044 | 0.57382 | 4 | 1 |
127,591 | 4.8436 | 0.78505 | 0.71809 | 1.7984 | 75.75 | -0.2466 | -0.0019 | 0.2447 | 1,572.5538 | 0.148558 | -435.271122 | -435.261852 | -435.260907 | -435.306941 | 31.925 | CN1N=CC(CCO)=N1 | Cn1ncc(CCO)n1 | false | CCCC1CCC(C)C1 | c1cn[nH]n1 | 127.147 | 31.7928 | -0.6501 | 4 | 1 |
117,401 | 7.2314 | 0.55647 | 0.5217 | 1.4472 | 74.98 | -0.2625 | -0.0192 | 0.2433 | 2,072.6372 | 0.144176 | -476.247457 | -476.236917 | -476.235973 | -476.284514 | 35.262 | CN=COC(=O)CCO | CN=COC(=O)CCO | true | CCCCC(C)CCC | 131.131 | 32.2108 | -0.4299 | 4 | 1 | |
37,067 | 3.11784 | 1.59927 | 1.36048 | 1.7402 | 80.74 | -0.244 | 0.0841 | 0.3281 | 1,026.344 | 0.18633 | -387.098772 | -387.091602 | -387.090658 | -387.12986 | 30.084 | C1C23CCCC12COC3 | C1CC23COCC2(C1)C3 | false | C1CC23CCCC2(C1)C3 | C1CC23COCC2(C1)C3 | 124.183 | 34.153 | 1.577 | 1 | 0 |
12,687 | 2.78604 | 1.85176 | 1.19312 | 0.1763 | 85.74 | -0.2148 | 0.0387 | 0.2534 | 1,093.7869 | 0.19968 | -313.106873 | -313.097651 | -313.096707 | -313.140226 | 34.478 | CC1CCC(C)=C1C | CC1=C(C)C(C)CC1 | false | CC1CCC(C)C1C | C1=CCCC1 | 110.2 | 36.772 | 2.7527 | 0 | 0 |
15,033 | 2.61306 | 1.89356 | 1.23485 | 2.7906 | 58.81 | -0.2822 | -0.0597 | 0.2225 | 934.5455 | 0.093363 | -398.584971 | -398.577006 | -398.576061 | -398.618884 | 26.559 | O=CC(C#N)C1CO1 | N#CC(C=O)C1CO1 | false | CCC(CC)C1CC1 | C1CO1 | 111.1 | 24.907 | -0.27612 | 3 | 0 |
131,923 | 4.25023 | 1.31997 | 1.00718 | 3.3119 | 64.54 | -0.287 | -0.1094 | 0.1776 | 1,053.4877 | 0.079255 | -468.76833 | -468.761679 | -468.760735 | -468.800564 | 23.801 | O=N(=O)C1=NC=NC=C1 | O=[N+]([O-])c1ccncn1 | false | CC(C)C1CCCCC1 | c1cncnc1 | 125.087 | 28.6864 | 0.3848 | 4 | 0 |
107,464 | 2.38157 | 1.32183 | 1.14359 | 0.349 | 92.34 | -0.2413 | 0.0862 | 0.3275 | 1,279.1457 | 0.228162 | -352.342278 | -352.332365 | -352.331421 | -352.376389 | 39.104 | CCC12CC1CC2(C)C | CCC12CC1CC2(C)C | true | CCC12CC1CC2(C)C | C1CC2CC12 | 124.227 | 39.229 | 2.8326 | 0 | 0 |
117,533 | 2.15306 | 0.99105 | 0.71061 | 2.921 | 82.99 | -0.2732 | 0.0341 | 0.3073 | 1,619.7319 | 0.19213 | -404.368927 | -404.357811 | -404.356867 | -404.405705 | 39.366 | CC(C)C(CCO)C#N | CC(C)C(C#N)CCO | false | CCCC(CC)C(C)C | 127.187 | 35.6438 | 1.16458 | 2 | 1 | |
107,503 | 2.06679 | 1.92204 | 1.26473 | 1.8538 | 68 | -0.2569 | 0.0606 | 0.3175 | 1,023.8379 | 0.13461 | -458.889405 | -458.881358 | -458.880414 | -458.921984 | 30.759 | OCC12OC1CC21CO1 | OCC12OC1CC21CO1 | true | CCC12CC1CC21CC1 | C1OC12CC1OC12 | 128.127 | 27.9898 | -0.711 | 3 | 1 |
5,958 | 3.21913 | 1.14357 | 1.04508 | 1.8358 | 77.09 | -0.2593 | 0.059 | 0.3183 | 1,224.7203 | 0.173647 | -348.969245 | -348.959093 | -348.958149 | -349.003926 | 37.019 | CC(C)(CCO)C#C | C#CC(C)(C)CCO | false | CCCC(C)(C)CC | 112.172 | 34.3168 | 1.0282 | 1 | 1 | |
18,588 | 4.09447 | 1.79126 | 1.43257 | 1.439 | 74.06 | -0.235 | 0.0088 | 0.2438 | 918.2544 | 0.154715 | -347.779824 | -347.772653 | -347.771709 | -347.811028 | 27.867 | CC1OC2CCC=C12 | CC1OC2CCC=C12 | true | CC1CC2CCCC12 | C1=C2COC2CC1 | 110.156 | 31.652 | 1.4939 | 1 | 0 |
130,541 | 3.73265 | 1.26741 | 0.94615 | 2.0665 | 67.16 | -0.2977 | -0.1127 | 0.185 | 1,105.4402 | 0.064071 | -451.489373 | -451.481909 | -451.480965 | -451.522183 | 26.153 | O=C(C#C)C1=CN=NO1 | C#CC(=O)c1cnno1 | false | CCC(C)C1CCCC1 | c1conn1 | 122.083 | 27.4615 | -0.1145 | 4 | 0 |
43,571 | 3.38823 | 1.38423 | 1.13045 | 3.9031 | 72.64 | -0.2591 | 0.0102 | 0.2692 | 1,057.8476 | 0.112808 | -416.753589 | -416.74604 | -416.745096 | -416.78594 | 28.736 | N=C1OC(C#C)C2CN12 | C#CC1OC(=N)N2CC12 | false | CCC1CC(C)C2CC12 | N=C1OCC2CN12 | 122.127 | 31.9267 | -0.36263 | 2 | 1 |
119,830 | 3.97757 | 0.73118 | 0.65902 | 0.2371 | 96.5 | -0.2231 | 0.0346 | 0.2577 | 1,850.5421 | 0.228989 | -352.388534 | -352.378268 | -352.377324 | -352.424446 | 38.239 | CCCC1=CCC(C)C1 | CCCC1=CCC(C)C1 | true | CCCC1CCC(C)C1 | C1=CCCC1 | 124.227 | 41.389 | 3.1428 | 0 | 0 |
32,369 | 4.71174 | 1.01535 | 0.83972 | 6.0785 | 72.38 | -0.2296 | -0.0544 | 0.1751 | 1,284.7473 | 0.112772 | -457.813004 | -457.804963 | -457.804019 | -457.846272 | 29.23 | OCC1=COC(=O)C=C1 | O=c1ccc(CO)co1 | false | CCC1CCC(C)CC1 | O=c1cccco1 | 126.111 | 30.9008 | 0.1321 | 3 | 1 |
81,889 | 2.97924 | 1.20978 | 1.02036 | 3.1292 | 84.39 | -0.242 | -0.0221 | 0.2199 | 1,251.3532 | 0.181201 | -387.084359 | -387.075035 | -387.074091 | -387.118094 | 35.151 | CC1C2CC2(C=O)C1C | CC1C(C)C2(C=O)CC12 | false | CCC12CC1C(C)C2C | C1CC2CC12 | 124.183 | 34.932 | 1.4774 | 1 | 0 |
129,927 | 2.98866 | 1.34138 | 0.99233 | 3.5698 | 76.09 | -0.1969 | 0.0185 | 0.2153 | 1,175.5891 | 0.139105 | -414.172045 | -414.163739 | -414.162795 | -414.205605 | 30.826 | NC1=CNN=C1C1CN1 | Nc1c[nH]nc1C1CN1 | false | CC1CCCC1C1CC1 | c1cc(C2CN2)n[nH]1 | 124.147 | 33.7438 | -0.3638 | 3 | 3 |
75,900 | 2.44494 | 1.49026 | 1.23329 | 5.1904 | 70.75 | -0.2601 | 0.0161 | 0.2762 | 1,096.9559 | 0.158045 | -460.214704 | -460.205617 | -460.204673 | -460.248079 | 34.478 | CC1C(=O)OCC1(C)O | CC1C(=O)OCC1(C)O | true | CC1CCC(C)(C)C1C | O=C1CCCO1 | 130.143 | 30.7468 | -0.0697 | 3 | 1 |
102,466 | 2.16539 | 1.00766 | 0.8149 | 2.2282 | 82.67 | -0.2339 | -0.0025 | 0.2314 | 1,567.424 | 0.202449 | -425.451818 | -425.440198 | -425.439254 | -425.489652 | 40.453 | CCC(CO)C(=O)CC | CCC(=O)C(CC)CO | false | CCC(C)C(CC)CC | 130.187 | 36.1648 | 0.984 | 2 | 1 | |
109,438 | 2.18048 | 1.45927 | 1.09109 | 2.0305 | 77.4 | -0.2511 | 0.0197 | 0.2708 | 1,214.5714 | 0.168305 | -440.285164 | -440.27522 | -440.274275 | -440.319866 | 36.176 | COC1C(=N)OC1(C)C | COC1C(=N)OC1(C)C | true | CCC1C(C)CC1(C)C | N=C1CCO1 | 129.159 | 33.6877 | 0.78747 | 3 | 1 |
116,290 | 2.25109 | 1.1251 | 0.84996 | 1.2956 | 88.17 | -0.2612 | 0.0767 | 0.338 | 1,483.819 | 0.22985 | -389.50685 | -389.496535 | -389.49559 | -389.542531 | 38.309 | CCC1CCCC1CO | CCC1CCCC1CO | true | CCC1CCCC1CC | C1CCCC1 | 128.215 | 38.2078 | 1.805 | 1 | 1 |
6,756 | 5.9689 | 0.65481 | 0.61205 | 1.4475 | 81.15 | -0.2422 | 0.0592 | 0.3014 | 1,852.0058 | 0.174602 | -348.983212 | -348.972768 | -348.971824 | -349.020575 | 35.889 | CC(C)C#CCCO | CC(C)C#CCCO | true | CCCCCC(C)C | 112.172 | 34.3168 | 1.0282 | 1 | 1 |
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