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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
41,842 | 2.84465 | 2.00049 | 1.71233 | 1.052 | 72.1 | -0.2394 | 0.0794 | 0.3188 | 875.483 | 0.164224 | -423.048972 | -423.042759 | -423.041815 | -423.079481 | 26.354 | C1OC2CC3CC1C2O3 | C1OC2CC3CC1C2O3 | true | C1CC2CC3CC1C2C3 | C1OC2CC3CC1C2O3 | 126.155 | 31.125 | 0.5626 | 2 | 0 |
14,794 | 12.03036 | 0.52693 | 0.51453 | 2.1759 | 76.88 | -0.2492 | 0.0785 | 0.3278 | 2,171.0296 | 0.197921 | -387.332017 | -387.321303 | -387.320359 | -387.368926 | 36.226 | CCCOCCCO | CCCOCCCO | true | CCCCCCCC | 118.176 | 32.8128 | 0.7954 | 2 | 1 | |
121,758 | 6.30347 | 0.56548 | 0.52747 | 2.6101 | 78.19 | -0.2596 | 0.0193 | 0.2789 | 2,152.7517 | 0.178884 | -461.392086 | -461.380918 | -461.379973 | -461.430401 | 37.39 | CCOCC(=O)OCC | CCOCC(=O)OCC | true | CCCCC(C)CCC | 132.159 | 33.126 | 0.586 | 3 | 0 | |
133,625 | 2.89528 | 1.10084 | 1.00396 | 0.6717 | 57.35 | -0.2758 | 0.0751 | 0.3509 | 1,186.4184 | 0.118894 | -569.384382 | -569.375552 | -569.374608 | -569.418907 | 32.034 | CC1(CC(F)(F)F)CO1 | CC1(CC(F)(F)F)CO1 | true | CC(C)(C)CC1(C)CC1 | C1CO1 | 140.104 | 25.029 | 1.7277 | 1 | 0 |
37,422 | 2.94527 | 2.12704 | 1.77786 | 1.2505 | 72.88 | -0.225 | 0.0621 | 0.2871 | 838.0568 | 0.151141 | -401.885631 | -401.879689 | -401.878745 | -401.915543 | 25.952 | C1C2C3OC4CC(C34)N12 | C1C2OC3C2C1N1CC31 | false | C1C2C1C1CC3CC2C31 | C1C2OC3C2C1N1CC31 | 123.155 | 31.05 | -0.1599 | 2 | 0 |
112,922 | 2.49111 | 1.30861 | 1.02892 | 2.2662 | 80.64 | -0.2465 | 0.0194 | 0.266 | 1,255.5333 | 0.182676 | -424.236828 | -424.227771 | -424.226827 | -424.270577 | 34.6 | CC1CC=CC(CO)O1 | CC1CC=CC(CO)O1 | true | CCC1CCCC(C)C1 | C1=CCOCC1 | 128.171 | 35.1778 | 0.7123 | 2 | 1 |
13,700 | 4.97296 | 0.85306 | 0.77595 | 0.1559 | 86.38 | -0.2241 | 0.0539 | 0.2781 | 1,548.1709 | 0.175821 | -311.842462 | -311.832947 | -311.832002 | -311.877843 | 33.913 | CCC#CC1CC1C | CCC#CC1CC1C | true | CCCCC1CC1C | C1CC1 | 108.184 | 35.338 | 2.0558 | 0 | 0 |
8,727 | 2.65394 | 1.86856 | 1.22248 | 3.1948 | 63.33 | -0.2708 | -0.0806 | 0.1902 | 939.6045 | 0.079598 | -381.269679 | -381.261306 | -381.260362 | -381.302858 | 29.569 | OC(C#C)C(=O)C#C | C#CC(=O)C(O)C#C | false | CCC(C)C(C)CC | 108.096 | 28.6798 | -0.8172 | 2 | 1 | |
25,979 | 4.56192 | 1.02904 | 0.87239 | 3.2348 | 71.15 | -0.2104 | 0.0138 | 0.2242 | 1,276.444 | 0.126545 | -434.148358 | -434.140145 | -434.139201 | -434.182021 | 30.129 | NC(=O)CC1=NC=CN1 | NC(=O)Cc1ncc[nH]1 | false | CC(C)CC1CCCC1 | c1c[nH]cn1 | 125.131 | 31.4861 | -0.5625 | 2 | 2 |
68,762 | 2.50245 | 1.72742 | 1.24304 | 4.8073 | 68.25 | -0.2599 | 0.0103 | 0.2702 | 1,018.7113 | 0.135207 | -458.995832 | -458.987381 | -458.986437 | -459.028575 | 31.781 | CC12CC1(O)COC2=O | CC12CC1(O)COC2=O | true | CC1CCC2(C)CC12C | O=C1OCC2CC12 | 128.127 | 28.6328 | -0.3157 | 3 | 1 |
79,008 | 3.83492 | 1.65169 | 1.40504 | 1.3901 | 75.76 | -0.2227 | -0.0014 | 0.2213 | 926.0379 | 0.137157 | -384.574627 | -384.568209 | -384.567264 | -384.604978 | 27.444 | OC1C2C3C4C=CC13C24 | OC1C2C3C4C=CC13C42 | false | CC1C2C3C4CCC13C42 | C1=CC23CC4C2C1C43 | 120.151 | 31.5398 | 0.4091 | 1 | 1 |
128,173 | 2.28965 | 1.53258 | 0.92621 | 5.6201 | 74.79 | -0.2304 | -0.0579 | 0.1725 | 1,182.3643 | 0.101642 | -432.860435 | -432.85224 | -432.851296 | -432.893797 | 28.909 | CNC1=C(ON=C1)C#N | CNc1cnoc1C#N | false | CCC1CCCC1CC | c1cnoc1 | 123.115 | 30.7647 | 0.58798 | 4 | 1 |
90,001 | 3.59957 | 1.11199 | 1.06109 | 1.7824 | 84.25 | -0.2447 | 0.012 | 0.2567 | 1,237.7592 | 0.183716 | -387.088635 | -387.080223 | -387.079279 | -387.121913 | 33.128 | OC1CC2(CCC2)C=C1 | OC1C=CC2(CCC2)C1 | false | CC1CCC2(CCC2)C1 | C1=CC2(CC1)CCC2 | 124.183 | 36.0478 | 1.4775 | 1 | 1 |
89,144 | 2.26873 | 1.66027 | 1.18112 | 4.505 | 72.64 | -0.2555 | 0.0202 | 0.2757 | 1,063.8558 | 0.136619 | -417.984766 | -417.976386 | -417.975442 | -418.017369 | 32.316 | NC12CC(O)C1C2C#N | N#CC1C2C(O)CC12N | false | CCC1C2C(C)CC12C | C1CC2CC12 | 124.143 | 30.1352 | -0.78192 | 3 | 2 |
99,979 | 2.21951 | 1.33727 | 1.01135 | 2.7301 | 71.72 | -0.2628 | 0.0272 | 0.29 | 1,223.16 | 0.157493 | -456.345744 | -456.335301 | -456.334357 | -456.380621 | 38.341 | CC(O)(CO)C(N)C#N | CC(O)(CO)C(N)C#N | true | CCC(C)C(C)(C)CC | 130.147 | 31.298 | -1.41942 | 4 | 3 | |
115,096 | 2.57094 | 1.45791 | 0.96215 | 1.5068 | 65.83 | -0.2451 | -0.043 | 0.2022 | 1,158.964 | 0.123964 | -475.036919 | -475.028417 | -475.027473 | -475.071807 | 30.119 | OCC1OC=NCC1=O | O=C1CN=COC1CO | false | CCC1CCCCC1C | O=C1CN=COC1 | 129.115 | 30.3248 | -1.0251 | 4 | 1 |
121,974 | 2.33327 | 0.93447 | 0.708 | 4.8181 | 81.64 | -0.2325 | 0.0328 | 0.2654 | 1,625.6054 | 0.180654 | -420.390071 | -420.379407 | -420.378463 | -420.426752 | 37.033 | COCCN(C)CC#N | COCCN(C)CC#N | true | CCCCC(C)CCC | 128.175 | 34.986 | 0.08818 | 3 | 0 | |
132,289 | 2.08617 | 1.90768 | 1.00265 | 2.7438 | 64.31 | -0.2635 | -0.0717 | 0.1918 | 1,078.7402 | 0.088875 | -494.082009 | -494.074456 | -494.073512 | -494.114732 | 27.017 | CC1=NC(F)=NC(=N)O1 | Cc1nc(F)nc(=N)o1 | false | CC1CC(C)CC(C)C1 | N=c1ncnco1 | 129.094 | 24.8477 | -0.00341 | 4 | 1 |
27,471 | 2.48836 | 1.77859 | 1.12545 | 3.0629 | 70.01 | -0.2483 | -0.0851 | 0.1632 | 1,005.565 | 0.090682 | -452.786251 | -452.779208 | -452.778264 | -452.817959 | 26.418 | OC1=NC(=O)C=NC=C1 | O=c1cnccc(O)n1 | false | CC1CCCCC(C)C1 | O=c1cncccn1 | 124.099 | 29.9668 | -0.4576 | 4 | 1 |
10,362 | 2.24816 | 1.69126 | 1.12352 | 1.9604 | 74.64 | -0.2484 | 0.0738 | 0.3222 | 1,163.7492 | 0.197893 | -387.333698 | -387.323371 | -387.322427 | -387.369095 | 36.971 | COC(CO)C(C)C | COC(CO)C(C)C | true | CCC(CC)C(C)C | 118.176 | 32.7208 | 0.6497 | 2 | 1 | |
39,100 | 3.2975 | 1.60078 | 1.37737 | 1.9528 | 80.55 | -0.2332 | 0.0773 | 0.3105 | 1,011.3346 | 0.186631 | -387.072841 | -387.06594 | -387.064996 | -387.103826 | 29.342 | C1C2OCC11CCCC21 | C1CC2C3CC2(C1)CO3 | false | C1CC2C3CCC2(C1)C3 | C1CC2C3CC2(C1)CO3 | 124.183 | 34.131 | 1.5754 | 1 | 0 |
95,603 | 2.3431 | 1.76701 | 1.08991 | 4.619 | 62.02 | -0.2616 | -0.0884 | 0.1732 | 1,061.7687 | 0.111743 | -494.938319 | -494.930192 | -494.929247 | -494.971803 | 29.222 | CC1OCOC(=O)C1=O | CC1OCOC(=O)C1=O | true | CC1CCCC(C)C1C | O=C1COCOC1=O | 130.099 | 26.513 | -0.5251 | 4 | 0 |
60,571 | 3.52966 | 0.94656 | 0.84187 | 2.9017 | 82.64 | -0.2341 | 0.0617 | 0.2959 | 1,456.3539 | 0.19393 | -404.305282 | -404.295467 | -404.294523 | -404.34026 | 36.582 | CC1CC1C(O)C1CN1 | CC1CC1C(O)C1CN1 | true | CC1CC1C(C)C1CC1 | C1CC1CC1CN1 | 127.187 | 35.0685 | -0.0249 | 2 | 2 |
120,632 | 4.20585 | 0.68533 | 0.65045 | 0.9898 | 90.86 | -0.2422 | 0.0868 | 0.3291 | 1,886.1559 | 0.225996 | -389.478603 | -389.467275 | -389.466331 | -389.515435 | 41.066 | CCCC1CC1(C)OC | CCCC1CC1(C)OC | true | CCCC1CC1(C)CC | C1CC1 | 128.215 | 38.429 | 2.2115 | 1 | 0 |
16,253 | 3.03231 | 2.14139 | 1.57732 | 2.4012 | 67.98 | -0.225 | 0.0681 | 0.293 | 867.9348 | 0.154185 | -384.92495 | -384.917415 | -384.916471 | -384.957032 | 29.17 | OC1CCOC11CC1 | OC1CCOC12CC2 | false | CC1CCCC12CC2 | C1COC2(C1)CC2 | 114.144 | 28.5408 | 0.3002 | 2 | 1 |
106,526 | 3.09321 | 1.32688 | 1.15722 | 2.4107 | 77.78 | -0.2331 | 0.0697 | 0.3028 | 1,135.6318 | 0.184206 | -424.208141 | -424.199933 | -424.198989 | -424.240626 | 32.67 | OCC12CC(C1)OCC2 | OCC12CCOC(C1)C2 | false | CCC12CCCC(C1)C2 | C1CC2CC(C2)O1 | 128.171 | 33.1098 | 0.5478 | 2 | 1 |
37,930 | 2.96519 | 2.15548 | 2.05933 | 2.5409 | 68.88 | -0.2306 | 0.0588 | 0.2893 | 784.3322 | 0.139549 | -421.771826 | -421.766225 | -421.765281 | -421.80152 | 24.287 | C1OC2C3OC4C1C2C34 | C1OC2C3OC4C1C2C43 | false | C1CC2C3CC4C1C2C43 | C1OC2C3OC4C1C2C43 | 124.139 | 28.871 | 0.0284 | 2 | 0 |
103,426 | 2.27968 | 1.49911 | 1.28408 | 1.8272 | 77.16 | -0.2467 | 0.0733 | 0.32 | 1,124.0281 | 0.180905 | -424.191373 | -424.182114 | -424.18117 | -424.224766 | 35.862 | CCC1(C)C2OC2C1O | CCC1(C)C(O)C2OC21 | false | CCC1(C)C(C)C2CC21 | C1CC2OC12 | 128.171 | 33.0658 | 0.5446 | 2 | 1 |
125,435 | 3.07378 | 1.48759 | 1.01004 | 7.1083 | 68.12 | -0.2526 | -0.0914 | 0.1612 | 1,095.3108 | 0.10025 | -470.011873 | -470.003835 | -470.002891 | -470.044821 | 29.688 | CC1=NC(=O)ON=C1N | Cc1nc(=O)onc1N | false | CC1CCC(C)C(C)C1 | O=c1nccno1 | 127.103 | 29.7174 | -0.67958 | 5 | 1 |
105,209 | 1.9804 | 1.48103 | 1.09087 | 2.4094 | 80.4 | -0.2336 | -0.0112 | 0.2225 | 1,242.3133 | 0.178723 | -424.230545 | -424.219975 | -424.219031 | -424.266124 | 37.922 | COC1(CC1C)C(C)=O | COC1(C(C)=O)CC1C | false | CCC1(C(C)C)CC1C | C1CC1 | 128.171 | 34.202 | 1.0004 | 2 | 0 |
30,147 | 3.86464 | 1.19771 | 1.02646 | 5.0635 | 75.79 | -0.2091 | 0.0216 | 0.2308 | 1,158.5741 | 0.138469 | -418.030126 | -418.022628 | -418.021684 | -418.062341 | 29.467 | OC1CC1C1=CNC=N1 | OC1CC1c1c[nH]cn1 | false | CC1CC1C1CCCC1 | c1nc(C2CC2)c[nH]1 | 124.143 | 31.9525 | 0.2579 | 2 | 2 |
98,848 | 2.69653 | 1.28307 | 0.94952 | 5.8205 | 69.65 | -0.2308 | 0.0306 | 0.2614 | 1,246.3323 | 0.146403 | -476.217739 | -476.208003 | -476.207059 | -476.253755 | 33.645 | CNC(=O)C1OCC1O | CNC(=O)C1OCC1O | true | CCC(C)C1CCC1C | C1COC1 | 131.131 | 29.8135 | -1.5079 | 3 | 2 |
43,495 | 2.38419 | 1.94803 | 1.18649 | 1.9995 | 62.37 | -0.2579 | -0.035 | 0.223 | 972.4318 | 0.10295 | -473.872931 | -473.866001 | -473.865057 | -473.904797 | 25.775 | O=C1NC(=O)C2OCC12 | O=C1NC(=O)C2OCC12 | true | CC1CC(C)C2CCC12 | O=C1NC(=O)C2OCC12 | 127.099 | 26.3797 | -1.3422 | 3 | 1 |
110,724 | 2.29611 | 1.41066 | 1.12585 | 0.2309 | 90.62 | -0.2208 | 0.0234 | 0.2442 | 1,246.3937 | 0.205972 | -351.16503 | -351.155819 | -351.154875 | -351.198774 | 35.875 | CCC1C2C=CCC12C | CCC1C2C=CCC21C | false | CCC1C2CCCC12C | C1=CC2CC2C1 | 122.211 | 39.135 | 2.6086 | 0 | 0 |
58,061 | 2.37489 | 1.33014 | 1.08036 | 3.6255 | 75.84 | -0.238 | 0.0254 | 0.2634 | 1,206.2474 | 0.157665 | -419.174803 | -419.165068 | -419.164124 | -419.209537 | 34.676 | CN(C)C(C#N)C1CO1 | CN(C)C(C#N)C1CO1 | true | CCC(C(C)C)C1CC1 | C1CO1 | 126.159 | 32.828 | -0.16102 | 3 | 0 |
75,986 | 1.92949 | 1.6739 | 1.09818 | 2.4083 | 81.56 | -0.2392 | -0.0202 | 0.219 | 1,174.3452 | 0.156033 | -385.874144 | -385.864267 | -385.863323 | -385.909018 | 35.913 | CC1C(C#C)C(C)C1=O | C#CC1C(C)C(=O)C1C | false | CCC1C(C)C(C)C1C | O=C1CCC1 | 122.167 | 35.658 | 1.0907 | 1 | 0 |
76,576 | 2.77327 | 1.17932 | 1.12601 | 2.356 | 78.54 | -0.2431 | 0.0674 | 0.3105 | 1,220.7674 | 0.182619 | -424.212079 | -424.20292 | -424.201976 | -424.246224 | 34.418 | CC1C(O)C11CCOC1 | CC1C(O)C12CCOC2 | false | CC1C(C)C12CCCC2 | C1CC2(CC2)CO1 | 128.171 | 33.0398 | 0.4037 | 2 | 1 |
128,310 | 6.89056 | 0.89946 | 0.80125 | 3.8034 | 73.98 | -0.2261 | -0.0534 | 0.1727 | 1,347.1821 | 0.103169 | -429.080962 | -429.072778 | -429.071833 | -429.114052 | 28.89 | CNC1=NNC(=N1)C#N | CNc1n[nH]c(C#N)n1 | false | CCC1CCC(CC)C1 | c1nc[nH]n1 | 123.119 | 30.6444 | -0.28192 | 4 | 2 |
109,472 | 2.0402 | 1.81303 | 1.0379 | 3.9489 | 74.47 | -0.2261 | 0.0073 | 0.2335 | 1,153.8165 | 0.148882 | -435.331653 | -435.322779 | -435.321835 | -435.365462 | 32.764 | CCN1C(=O)CN=C1N | CCN1C(=O)CN=C1N | true | CCC1C(C)CCC1C | O=C1CN=CN1 | 127.147 | 33.8764 | -0.8368 | 3 | 1 |
5,171 | 6.27944 | 1.23691 | 1.12039 | 2.2108 | 60.71 | -0.247 | -0.0363 | 0.2106 | 1,007.06 | 0.095514 | -398.638394 | -398.631367 | -398.630423 | -398.671434 | 24.057 | O=CCC1=NC=CO1 | O=CCc1ncco1 | false | CCCC1CCCC1 | c1cocn1 | 111.1 | 26.271 | 0.416 | 3 | 0 |
127,578 | 2.01367 | 1.94641 | 1.00226 | 2.0995 | 79.96 | -0.2547 | -0.0375 | 0.2172 | 1,140.9987 | 0.124911 | -396.976322 | -396.967257 | -396.966313 | -397.012243 | 30.722 | CN1N=CC(C)=C1C#N | Cc1cnn(C)c1C#N | false | CCC1C(C)CCC1C | c1cn[nH]c1 | 121.143 | 32.66 | 0.6002 | 3 | 0 |
123,647 | 4.12208 | 1.67021 | 1.29723 | 4.4671 | 69.77 | -0.2481 | 0.0051 | 0.2532 | 923.8882 | 0.117983 | -412.986705 | -412.9807 | -412.979756 | -413.017103 | 23.917 | C1C2NC2C2=NC=NN12 | c1nc2n(n1)CC1NC21 | false | C1CC2CC3CC3C2C1 | c1nc2n(n1)CC1NC21 | 122.131 | 29.6867 | -0.6954 | 4 | 1 |
109,423 | 2.25523 | 1.75013 | 1.01852 | 2.2266 | 69.73 | -0.2393 | -0.0983 | 0.141 | 1,106.9736 | 0.111288 | -457.788321 | -457.779989 | -457.779045 | -457.821973 | 29.513 | COC1C(=O)C=CC1=O | COC1C(=O)C=CC1=O | true | CCC1C(C)CCC1C | O=C1C=CC(=O)C1 | 126.111 | 29.951 | -0.2906 | 3 | 0 |
1,771 | 4.91277 | 1.9576 | 1.77309 | 3.1327 | 55.37 | -0.257 | 0.0164 | 0.2734 | 723.9167 | 0.102074 | -340.622886 | -340.615968 | -340.615024 | -340.653424 | 25.678 | NC1(CC1O)C#N | N#CC1(N)CC1O | false | CCC1(C)CC1C | C1CC1 | 98.105 | 23.1552 | -1.02792 | 3 | 2 |
4,903 | 6.63853 | 1.17443 | 1.02067 | 1.8113 | 67.96 | -0.2135 | 0.0207 | 0.2341 | 1,127.7569 | 0.130408 | -383.769645 | -383.761659 | -383.760715 | -383.802326 | 28.751 | CC1=CC(CO)=CO1 | Cc1cc(CO)co1 | false | CCC1CCC(C)C1 | c1ccoc1 | 112.128 | 29.3678 | 1.08032 | 2 | 1 |
47,208 | 2.66935 | 1.75321 | 1.16137 | 4.0007 | 76.25 | -0.2445 | 0.0058 | 0.2503 | 1,045.5057 | 0.136945 | -421.859317 | -421.851606 | -421.850662 | -421.892093 | 29.354 | O=C1OCC=CC11CC1 | O=C1OCC=CC12CC2 | false | CC1CCCCC12CC2 | O=C1OCC=CC12CC2 | 124.139 | 31.766 | 0.8796 | 2 | 0 |
131,896 | 2.87661 | 1.67284 | 1.0589 | 7.9582 | 67.52 | -0.2257 | -0.0579 | 0.1678 | 1,020.6973 | 0.090982 | -486.022832 | -486.015537 | -486.014593 | -486.054687 | 27.381 | NC1=C(N=CN1)N(=O)=O | Nc1[nH]cnc1[N+](=O)[O-] | false | CC(C)C1CCCC1C | c1c[nH]cn1 | 128.091 | 29.6545 | -0.0999 | 4 | 2 |
89,420 | 2.62414 | 1.55337 | 1.29163 | 2.5218 | 80.39 | -0.222 | -0.0063 | 0.2158 | 1,073.7373 | 0.17255 | -403.141676 | -403.133396 | -403.132452 | -403.173843 | 33.206 | CC12CC(O)C=CC1N2 | CC12CC(O)C=CC1N2 | true | CC1CCC2CC2(C)C1 | C1=CC2NC2CC1 | 125.171 | 35.0925 | 0.0377 | 2 | 2 |
73,667 | 2.19742 | 1.98642 | 1.48986 | 1.5685 | 77.55 | -0.2457 | 0.0267 | 0.2725 | 992.6982 | 0.173422 | -403.194263 | -403.186568 | -403.185623 | -403.226223 | 30.743 | CC12CCCC1OC=N2 | CC12CCCC1OC=N2 | true | CC12CCCC1CCC2 | C1=NC2CCCC2O1 | 125.171 | 35.621 | 1.3561 | 2 | 0 |
6,554 | 2.95614 | 1.52968 | 1.37714 | 1.2193 | 82.03 | -0.2154 | 0.0749 | 0.2903 | 1,076.1004 | 0.209867 | -330.297738 | -330.287947 | -330.287003 | -330.331673 | 37.189 | CN1CC1C(C)(C)C | CN1CC1C(C)(C)C | true | CC1CC1C(C)(C)C | C1CN1 | 113.204 | 35.873 | 1.3465 | 1 | 0 |
36,455 | 3.58078 | 1.00597 | 0.85674 | 3.6249 | 73.14 | -0.2504 | 0.0316 | 0.282 | 1,315.9482 | 0.136015 | -417.971354 | -417.962955 | -417.96201 | -418.005074 | 30.69 | N#CCC1NCC11CO1 | N#CCC1NCC12CO2 | false | CCCC1CCC12CC2 | C1NCC12CO2 | 124.143 | 30.7037 | -0.35912 | 3 | 1 |
68,371 | 2.92102 | 1.62249 | 1.25266 | 5.3959 | 71.75 | -0.2479 | 0.0541 | 0.302 | 1,025.7837 | 0.148775 | -439.126733 | -439.118984 | -439.11804 | -439.158813 | 30.707 | CC12CC(C1)OC(=O)N2 | CC12CC(C1)OC(=O)N2 | true | CC1CC2CC(C)(C1)C2 | O=C1NC2CC(C2)O1 | 127.143 | 31.0437 | 0.6473 | 2 | 1 |
122,762 | 6.04571 | 0.54036 | 0.50424 | 3.733 | 80.57 | -0.2422 | -0.0885 | 0.1536 | 2,131.9362 | 0.156866 | -419.218999 | -419.208506 | -419.207562 | -419.256055 | 35.652 | CCCNCC(=O)C#N | CCCNCC(=O)C#N | true | CCCCCC(C)CC | 126.159 | 33.7807 | 0.07868 | 3 | 1 | |
112,662 | 3.11201 | 1.02557 | 0.82262 | 3.8417 | 83.54 | -0.2352 | 0.0373 | 0.2725 | 1,469.8085 | 0.194833 | -404.41553 | -404.40588 | -404.404936 | -404.450196 | 36 | CCC1CC(C)C(=O)N1 | CCC1CC(C)C(=O)N1 | true | CCC1CC(C)C(C)C1 | O=C1CCCN1 | 127.187 | 36.0027 | 0.921 | 1 | 1 |
129,762 | 3.56393 | 1.60523 | 1.2372 | 4.4422 | 72.8 | -0.2068 | -0.0117 | 0.1951 | 977.9277 | 0.115114 | -412.908645 | -412.901801 | -412.900857 | -412.939802 | 26.924 | NC1=C2C3CC3N2N=N1 | Nc1nnn2c1C1CC12 | false | CC1CCC2C3CC3C12 | c1nnn2c1C1CC12 | 122.131 | 30.8294 | -0.0977 | 4 | 1 |
105,767 | 2.34295 | 1.51888 | 1.24098 | 4.4844 | 68.19 | -0.2516 | 0.0269 | 0.2784 | 1,080.8487 | 0.136218 | -455.141719 | -455.132725 | -455.131781 | -455.176151 | 31.876 | NCC1(OCCO1)C#N | N#CC1(CN)OCCO1 | false | CCC1(CC)CCCC1 | C1COCO1 | 128.131 | 29.3024 | -0.78822 | 4 | 1 |
27,702 | 2.94151 | 1.29416 | 0.90381 | 2.8694 | 81.64 | -0.1922 | -0.0002 | 0.1919 | 1,232.6588 | 0.111897 | -416.8313 | -416.822425 | -416.82148 | -416.865716 | 32.293 | CC1=NC(O)=C(N1)C#C | C#Cc1[nH]c(C)nc1O | false | CCC1CC(C)CC1C | c1c[nH]cn1 | 122.127 | 32.9245 | 0.40502 | 2 | 2 |
8,102 | 2.89524 | 2.0872 | 1.53387 | 4.1795 | 68.81 | -0.2402 | -0.0057 | 0.2345 | 888.031 | 0.140856 | -363.856737 | -363.848802 | -363.847857 | -363.888647 | 29.796 | CC1N2C(=O)CC12C | CC1N2C(=O)CC12C | true | CC1CC2(C)C(C)C12 | O=C1CC2CN12 | 111.144 | 29.33 | 0.3795 | 1 | 0 |
1,696 | 3.85499 | 1.86051 | 1.3574 | 1.8458 | 64.16 | -0.2497 | 0.0751 | 0.3248 | 932.3201 | 0.168591 | -348.048744 | -348.03948 | -348.038536 | -348.082288 | 32.797 | COC(C)C(C)O | COC(C)C(C)O | true | CCC(C)C(C)C | 104.149 | 28.1518 | 0.4021 | 2 | 1 | |
116,722 | 4.03911 | 0.72857 | 0.66391 | 2.8565 | 89.51 | -0.241 | 0.0207 | 0.2616 | 1,780.6157 | 0.192576 | -404.335009 | -404.324724 | -404.323779 | -404.371646 | 36.395 | COC=NC1CCC1C | COC=NC1CCC1C | true | CCCCC1CCC1C | C1CCC1 | 127.187 | 37.687 | 1.4596 | 2 | 0 |
114,890 | 3.05183 | 1.1568 | 1.04513 | 1.5088 | 84.28 | -0.2403 | 0.0739 | 0.3143 | 1,286.1613 | 0.20784 | -388.293765 | -388.285192 | -388.284248 | -388.327137 | 33.588 | CCC1CC2OCCC12 | CCC1CC2OCCC12 | true | CCC1CC2CCCC12 | C1CC2CCC2O1 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
126,184 | 2.8537 | 1.19451 | 0.91584 | 2.3386 | 86.47 | -0.2188 | 0.034 | 0.2528 | 1,358.807 | 0.182406 | -383.31816 | -383.307988 | -383.307044 | -383.353886 | 36.281 | CCC1=C(C)C(C)=NN1 | CCc1[nH]nc(C)c1C | false | CCC1CCC(C)C1C | c1cn[nH]c1 | 124.187 | 37.4397 | 1.58894 | 1 | 1 |
102,289 | 2.24393 | 1.13814 | 0.91698 | 1.6858 | 66.06 | -0.2609 | -0.0367 | 0.2242 | 1,304.37 | 0.134739 | -492.325214 | -492.315478 | -492.314534 | -492.360497 | 34.581 | NC(=O)NC(CO)C=O | NC(=O)NC(C=O)CO | false | CCC(CC)CC(C)C | 132.119 | 29.6569 | -1.7855 | 3 | 3 | |
85,376 | 1.99672 | 1.67018 | 0.9461 | 3.4525 | 74.65 | -0.2716 | -0.0158 | 0.2558 | 1,220.3848 | 0.148061 | -439.150255 | -439.141828 | -439.140884 | -439.183713 | 31.527 | CC1CC(=N)OC(=O)C1 | CC1CC(=N)OC(=O)C1 | true | CC1CC(C)CC(C)C1 | N=C1CCCC(=O)O1 | 127.143 | 32.2167 | 0.93677 | 3 | 1 |
280 | 5.34084 | 3.5511 | 2.16491 | 1.9354 | 48.43 | -0.2483 | -0.0515 | 0.1968 | 562.5203 | 0.09552 | -302.580808 | -302.574009 | -302.573065 | -302.611309 | 23.683 | CC(=O)C(N)=N | CC(=O)C(=N)N | false | CC(C)C(C)C | 86.094 | 22.5951 | -0.48863 | 2 | 2 | |
100,000 | 3.07248 | 1.04457 | 0.9541 | 2.9357 | 67.89 | -0.2647 | -0.0342 | 0.2305 | 1,279.1986 | 0.155191 | -497.302404 | -497.291999 | -497.291055 | -497.337474 | 37.974 | CC(O)(CO)C(O)C=O | CC(O)(CO)C(O)C=O | true | CCC(C)C(C)(C)CC | 134.131 | 29.7804 | -1.7105 | 4 | 3 | |
60,034 | 2.7226 | 0.94526 | 0.82596 | 5.3867 | 82.81 | -0.2405 | -0.0179 | 0.2227 | 1,494.7922 | 0.180586 | -420.432239 | -420.421657 | -420.420712 | -420.468703 | 37.235 | CC(C)CN(C=N)C=O | CC(C)CN(C=N)C=O | true | CCC(CC)CC(C)C | 128.175 | 36.3917 | 0.70787 | 2 | 1 | |
122,450 | 4.47316 | 0.60876 | 0.58448 | 1.4471 | 84.17 | -0.2467 | 0.0775 | 0.3242 | 1,988.2155 | 0.202581 | -425.402327 | -425.391321 | -425.390376 | -425.439045 | 39.609 | COCCC1CC1(C)O | COCCC1CC1(C)O | true | CCCCC1CC1(C)C | C1CC1 | 130.187 | 35.2238 | 0.7938 | 2 | 1 |
22,427 | 2.79976 | 1.23791 | 1.0101 | 1.7581 | 77.58 | -0.2273 | 0.0169 | 0.2442 | 1,210.9721 | 0.145036 | -439.014211 | -439.004911 | -439.003966 | -439.047898 | 34.931 | CC12CC1(O)CC2=NO | CC12CC1(O)CC2=NO | true | CCC1CC2(C)CC12C | N=C1CC2CC12 | 127.143 | 31.5123 | 0.3614 | 3 | 2 |
36,307 | 3.0921 | 1.1159 | 1.05045 | 4.2282 | 81.88 | -0.277 | 0.0406 | 0.3175 | 1,234.884 | 0.173492 | -366.030925 | -366.022603 | -366.021659 | -366.064898 | 31.432 | N#CCC1C2CCCC12 | N#CCC1C2CCCC12 | true | CCCC1C2CCCC12 | C1CC2CC2C1 | 121.183 | 34.551 | 1.94618 | 1 | 0 |
123,483 | 5.22325 | 0.91794 | 0.85812 | 3.4005 | 74.23 | -0.24 | 0.0025 | 0.2425 | 1,342.6861 | 0.138056 | -414.150941 | -414.143172 | -414.142227 | -414.184543 | 28.519 | C(N1CC1)C1=CNN=N1 | c1[nH]nnc1CN1CC1 | false | C1CCC(CC2CC2)C1 | c1[nH]nnc1CN1CC1 | 124.147 | 31.6597 | -0.3797 | 3 | 1 |
132,648 | 3.24476 | 1.41485 | 0.98552 | 1.9949 | 64.62 | -0.2275 | -0.0232 | 0.2043 | 1,072.4798 | 0.090775 | -494.102211 | -494.094916 | -494.093972 | -494.133814 | 28.037 | NC1=NC(O)=NC=C1F | Nc1nc(O)ncc1F | false | CC1CCC(C)C(C)C1 | c1cncnc1 | 129.094 | 28.0672 | -0.0965 | 4 | 2 |
77,271 | 2.8816 | 0.98198 | 0.89629 | 3.5678 | 76.17 | -0.2423 | -0.0196 | 0.2227 | 1,331.7946 | 0.132343 | -421.780383 | -421.770696 | -421.769752 | -421.815846 | 34.368 | OC1C(CC=O)C1C#C | C#CC1C(O)C1CC=O | false | CCCC1C(C)C1CC | C1CC1 | 124.139 | 32.5008 | -0.1845 | 2 | 1 |
91,064 | 3.67853 | 1.35442 | 1.25528 | 1.0295 | 77.25 | -0.2345 | 0.0722 | 0.3067 | 1,082.3739 | 0.172866 | -403.106089 | -403.098505 | -403.097561 | -403.138119 | 30.387 | CC1CC2C(O1)C1CN21 | CC1CC2C(O1)C1CN21 | true | CC1CC2C(C1)C1CC21 | C1CC2C(O1)C1CN21 | 125.171 | 33.234 | 0.2302 | 2 | 0 |
77,865 | 2.06506 | 1.56005 | 1.51716 | 3.2957 | 79.19 | -0.2505 | 0.0094 | 0.2598 | 1,049.1678 | 0.159254 | -382.038393 | -382.029586 | -382.028642 | -382.071446 | 33.167 | CC1C2C(C#N)N2C1C | CC1C(C)N2C(C#N)C12 | false | CCC1C2C(C)C(C)C12 | C1CN2CC12 | 122.171 | 33.654 | 0.60098 | 2 | 0 |
70,890 | 3.15007 | 1.4459 | 1.36075 | 0.0469 | 88.38 | -0.2493 | 0.0838 | 0.3332 | 1,101.7354 | 0.207976 | -351.18652 | -351.178488 | -351.177544 | -351.21816 | 33.755 | CC12CC3(C)CC1C2C3 | CC12CC3C(C1)C3(C)C2 | false | CC12CC3C(C1)C3(C)C2 | C1C2CC3C1C3C2 | 122.211 | 37.045 | 2.4425 | 0 | 0 |
13,052 | 4.14474 | 1.30729 | 1.04109 | 4.9921 | 62.53 | -0.2477 | -0.0238 | 0.2239 | 1,068.3371 | 0.118061 | -399.82685 | -399.818847 | -399.817903 | -399.860287 | 27.559 | O=CCC1CNC1=O | O=CCC1CNC1=O | true | CCCC1CCC1C | O=C1CCN1 | 113.116 | 27.1807 | -0.6786 | 2 | 1 |
77,086 | 2.5347 | 1.34499 | 1.24037 | 1.7738 | 71.4 | -0.2391 | -0.041 | 0.1981 | 1,106.3283 | 0.156838 | -460.163389 | -460.154017 | -460.153073 | -460.197108 | 35.34 | CC1(O)CC(C=O)C1O | CC1(O)CC(C=O)C1O | true | CCC1CC(C)(C)C1C | C1CCC1 | 130.143 | 30.8016 | -0.6829 | 3 | 2 |
111,010 | 2.54675 | 1.49387 | 1.17294 | 2.1028 | 78.23 | -0.2492 | 0.0867 | 0.3359 | 1,144.2927 | 0.183365 | -424.207845 | -424.199343 | -424.198399 | -424.240687 | 33.521 | COC1C2CC1(O)CC2 | COC1C2CCC1(O)C2 | false | CCC1C2CCC1(C)C2 | C1CC2CC1C2 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
49,782 | 2.18123 | 1.62328 | 0.99949 | 3.4366 | 74.53 | -0.252 | -0.0273 | 0.2247 | 1,134.6728 | 0.1126 | -416.803729 | -416.795476 | -416.794532 | -416.837466 | 29.445 | O=CN1C=NCC1C#C | C#CC1CN=CN1C=O | false | CCC1CCCC1CC | C1=NCCN1 | 122.127 | 33.883 | -0.5115 | 2 | 0 |
49,178 | 3.81777 | 1.17684 | 0.98728 | 3.0883 | 77.32 | -0.2538 | -0.0653 | 0.1885 | 1,174.2002 | 0.13688 | -421.840065 | -421.832551 | -421.831607 | -421.872206 | 28.852 | O=CC1=CC2OC2CC1 | O=CC1=CC2OC2CC1 | true | CCC1CCC2CC2C1 | C1=CC2OC2CC1 | 124.139 | 32.042 | 0.6729 | 2 | 0 |
119,552 | 2.7553 | 1.34664 | 1.02816 | 2.9241 | 73.24 | -0.2405 | -0.0198 | 0.2207 | 1,181.9582 | 0.14624 | -439.038936 | -439.029996 | -439.029051 | -439.073591 | 32.144 | COCC12NC1CC2=O | COCC12NC1CC2=O | true | CCCC12CC1CC2C | O=C1CC2NC12 | 127.143 | 31.1547 | -0.6838 | 3 | 1 |
391 | 6.53322 | 1.83734 | 1.58068 | 0.067 | 67.19 | -0.303 | 0.0843 | 0.3874 | 855.476 | 0.188227 | -236.916125 | -236.907738 | -236.906794 | -236.948351 | 30.015 | CCC(C)CC | CCC(C)CC | true | CCC(C)CC | 86.178 | 29.746 | 2.4425 | 0 | 0 | |
81,971 | 2.07961 | 1.86271 | 1.30172 | 2.3653 | 76.49 | -0.2515 | 0.0692 | 0.3207 | 1,073.2484 | 0.182919 | -424.219824 | -424.21109 | -424.210146 | -424.252946 | 34.291 | CC1C2OC2C(O)C1C | CC1C(C)C2OC2C1O | false | CC1C(C)C2CC2C1C | C1CC2OC2C1 | 128.171 | 32.9958 | 0.4005 | 2 | 1 |
125,805 | 3.48814 | 1.80887 | 1.20006 | 3.1012 | 64.51 | -0.2733 | -0.0354 | 0.2379 | 940.8429 | 0.091684 | -448.918965 | -448.912395 | -448.911451 | -448.950086 | 24.359 | CC1=NOC2=NC=NN12 | Cc1noc2ncnn12 | false | CC1CCC2CCCC12 | c1nc2oncn2n1 | 124.103 | 27.785 | 0.02572 | 5 | 0 |
111,908 | 2.25628 | 1.37953 | 0.90337 | 3.0142 | 78.23 | -0.2404 | -0.008 | 0.2324 | 1,317.1788 | 0.159173 | -419.279311 | -419.270055 | -419.269111 | -419.313551 | 33.763 | CCC1N=C(C)NC1=O | CCC1N=C(C)NC1=O | true | CCC1CC(C)CC1C | O=C1CN=CN1 | 126.159 | 35.3307 | 0.3132 | 2 | 1 |
39,461 | 2.48843 | 1.84594 | 1.23373 | 2.8317 | 76.88 | -0.227 | 0.0291 | 0.2561 | 1,033.9241 | 0.16218 | -419.175658 | -419.16814 | -419.167196 | -419.207354 | 30.117 | C1C2NCCN=COC12 | C1=NCCNC2CC2O1 | false | C1CCCC2CC2CC1 | C1=NCCNC2CC2O1 | 126.159 | 34.6397 | -0.2246 | 3 | 1 |
88,404 | 2.19274 | 1.33107 | 0.96207 | 2.842 | 74.74 | -0.2597 | -0.0371 | 0.2226 | 1,247.0568 | 0.131543 | -421.773586 | -421.763895 | -421.762951 | -421.809064 | 34.153 | CC1OC1C(C=O)C#C | C#CC(C=O)C1OC1C | false | CCC(CC)C1CC1C | C1CO1 | 124.139 | 32.722 | 0.222 | 2 | 0 |
80,910 | 2.45209 | 1.44108 | 1.3284 | 1.8838 | 78.89 | -0.2471 | 0.0817 | 0.3288 | 1,123.5721 | 0.179714 | -424.177079 | -424.167621 | -424.166677 | -424.210376 | 36.846 | CC1C2OC1(C)C2(C)O | CC1C2OC1(C)C2(C)O | true | CC1C2CC1(C)C2(C)C | C1C2CC1O2 | 128.171 | 33.0658 | 0.5446 | 2 | 1 |
62,638 | 2.71667 | 1.61665 | 1.18502 | 0.1949 | 90.65 | -0.2751 | 0.0958 | 0.3709 | 1,149.0343 | 0.20441 | -351.092482 | -351.083401 | -351.082457 | -351.125493 | 36.159 | CC1(C)C2C3CC2(C)C13 | CC1(C)C2C3CC2(C)C31 | false | CC1(C)C2C3CC2(C)C31 | C1C2C3CC2C13 | 122.211 | 36.975 | 2.2984 | 0 | 0 |
29,836 | 3.96721 | 1.06709 | 0.84782 | 6.9358 | 81.23 | -0.2096 | 0.0002 | 0.2097 | 1,297.8335 | 0.125925 | -396.982797 | -396.974077 | -396.973133 | -397.016267 | 31.654 | CN1C=C(C=C1N)C#N | Cn1cc(C#N)cc1N | false | CCC1CC(C)C(C)C1 | c1cc[nH]c1 | 121.143 | 34.5404 | 0.47898 | 3 | 1 |
112,185 | 2.4695 | 1.21038 | 1.01683 | 2.5899 | 83.64 | -0.2205 | -0.0186 | 0.2019 | 1,311.3094 | 0.190998 | -404.352663 | -404.342289 | -404.341345 | -404.387725 | 38.132 | CCN1CC(=O)C1(C)C | CCN1CC(=O)C1(C)C | true | CCC1CC(C)C1(C)C | O=C1CNC1 | 127.187 | 36.333 | 0.6696 | 2 | 0 |
107,971 | 2.68453 | 1.36565 | 1.31095 | 1.5317 | 83 | -0.2182 | 0.0762 | 0.2944 | 1,138.2084 | 0.182473 | -383.171136 | -383.16239 | -383.161446 | -383.204322 | 33.857 | CCC12NC3C1NC23C | CCC12NC3C1NC32C | false | CCC12CC3C1CC32C | N1C2C3NC2C13 | 124.187 | 35.2744 | -0.1489 | 2 | 2 |
40,252 | 2.72094 | 1.60011 | 1.22016 | 1.3694 | 78.33 | -0.2446 | 0.0688 | 0.3133 | 1,075.767 | 0.173599 | -403.120657 | -403.11308 | -403.112136 | -403.15256 | 30.664 | C1OC11CCCC2NC12 | C1CC2NC2C2(C1)CO2 | false | C1CC2CC2C2(C1)CC2 | C1CC2NC2C2(C1)CO2 | 125.171 | 33.2457 | 0.2797 | 2 | 1 |
618 | 6.86289 | 2.25726 | 1.95048 | 1.2983 | 56.83 | -0.2517 | 0.0822 | 0.3338 | 686.1164 | 0.142271 | -271.617434 | -271.610415 | -271.609471 | -271.647992 | 25.546 | CCC1CC1O | CCC1CC1O | true | CCC1CC1C | C1CC1 | 86.134 | 24.4048 | 0.7772 | 1 | 1 |
76,401 | 2.96458 | 1.14322 | 1.06165 | 1.4578 | 75.95 | -0.2234 | 0.0545 | 0.2779 | 1,232.8775 | 0.168715 | -440.218324 | -440.208695 | -440.207751 | -440.252666 | 36.264 | CC1(C(O)C1O)N1CC1 | CC1(N2CC2)C(O)C1O | false | CC1C(C)C1(C)C1CC1 | C1CC1N1CC1 | 129.159 | 31.9916 | -1.2039 | 3 | 2 |
39,729 | 3.43069 | 1.70787 | 1.67163 | 0.9267 | 66.16 | -0.2358 | 0.0732 | 0.309 | 863.8723 | 0.126892 | -437.829076 | -437.822982 | -437.822038 | -437.859397 | 25.48 | C1NC11C2C3OC1OC23 | C1NC12C1OC3C(O1)C32 | false | C1C2C3CC1C1(CC1)C23 | C1NC12C1OC3C(O1)C32 | 125.127 | 27.7577 | -0.9181 | 3 | 1 |
129,363 | 6.41716 | 0.77087 | 0.69929 | 3.2318 | 69.6 | -0.2645 | -0.0118 | 0.2526 | 1,514.7553 | 0.11432 | -450.11815 | -450.109842 | -450.108898 | -450.154207 | 27.906 | N=COCC1=NNN=C1 | N=COCc1cn[nH]n1 | false | CCCCC1CCCC1 | c1cn[nH]n1 | 126.119 | 29.9554 | -0.07163 | 4 | 2 |
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 | |
49,042 | 2.50122 | 1.68993 | 1.26592 | 1.3362 | 72.82 | -0.2518 | -0.0328 | 0.219 | 1,013.8856 | 0.136391 | -421.824068 | -421.816505 | -421.815561 | -421.856527 | 28.568 | O=CC12COC1C=CC2 | O=CC12CC=CC1OC2 | false | CCC12CCCC1CC2 | C1=CC2OCC2C1 | 124.139 | 31.994 | 0.5304 | 2 | 0 |
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