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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
56,736 | 2.11119 | 1.45684 | 1.28766 | 1.8547 | 67.52 | -0.2614 | -0.0533 | 0.2081 | 1,066.7198 | 0.108801 | -457.700756 | -457.691781 | -457.690837 | -457.734542 | 32.552 | OC(C#C)C1(CO1)C=O | C#CC(O)C1(C=O)CO1 | false | CCC(C)C1(CC)CC1 | C1CO1 | 126.111 | 29.5868 | -1.0516 | 3 | 1 |
4,822 | 4.45834 | 1.39132 | 1.12977 | 1.9194 | 68.84 | -0.2135 | 0.0131 | 0.2266 | 1,054.5722 | 0.130333 | -383.772959 | -383.76494 | -383.763996 | -383.805815 | 28.764 | CC1=CC=C(CO)O1 | Cc1ccc(CO)o1 | false | CCC1CCC(C)C1 | c1ccoc1 | 112.128 | 29.3678 | 1.08032 | 2 | 1 |
79,553 | 2.67972 | 1.66942 | 1.22283 | 1.6915 | 75.13 | -0.2339 | 0.01 | 0.2439 | 1,019.8264 | 0.1222 | -400.624374 | -400.61645 | -400.615505 | -400.656596 | 30.678 | CN1C2C3OC3(C#C)C12 | C#CC12OC1C1C2N1C | false | CCC12CC1C1C(C)C12 | N1C2C1C1OC21 | 121.139 | 31.776 | -0.5466 | 2 | 0 |
17,287 | 3.01115 | 2.42104 | 1.86227 | 1.5793 | 74.37 | -0.2214 | 0.08 | 0.3014 | 814.8045 | 0.166654 | -327.862488 | -327.855515 | -327.854571 | -327.893034 | 28.6 | CC12CCC1C1NC21 | CC12CCC1C1NC12 | false | CC12CCC1C1CC12 | C1CC2C1C1NC21 | 109.172 | 31.5427 | 0.7567 | 1 | 1 |
858 | 7.29061 | 2.21579 | 1.70181 | 2.3094 | 48.44 | -0.1945 | 0.0344 | 0.2288 | 666.4198 | 0.07996 | -376.605641 | -376.59963 | -376.598686 | -376.635072 | 22.685 | NC1=NC(O)=CO1 | Nc1nc(O)co1 | false | CC1CCC(C)C1 | c1cocn1 | 100.077 | 22.5802 | -0.0376 | 4 | 2 |
129,474 | 4.46547 | 1.02366 | 0.88511 | 4.4539 | 63.57 | -0.2506 | -0.0398 | 0.2108 | 1,227.4562 | 0.102017 | -470.041066 | -470.033266 | -470.032322 | -470.074649 | 27.918 | NC(=O)CC1=NOC=N1 | NC(=O)Cc1ncon1 | false | CC(C)CC1CCCC1 | c1ncon1 | 127.103 | 27.1964 | -0.9026 | 4 | 1 |
72,831 | 2.71384 | 1.59187 | 1.31083 | 4.6561 | 69.36 | -0.2551 | 0.0047 | 0.2598 | 1,011.2478 | 0.13758 | -455.125746 | -455.117834 | -455.11689 | -455.158687 | 29.765 | NC12COC1C(=N)OC2 | N=C1OCC2(N)COC12 | false | CC1CCC2(C)CCC12 | N=C1OCC2COC12 | 128.131 | 30.3371 | -0.90983 | 4 | 2 |
56,257 | 2.38865 | 1.17055 | 0.96987 | 1.8613 | 70.93 | -0.2411 | -0.0251 | 0.2159 | 1,280.0415 | 0.155906 | -460.138288 | -460.128319 | -460.127375 | -460.174767 | 34.41 | CC(=O)COCC1CO1 | CC(=O)COCC1CO1 | true | CC(C)CCCC1CC1 | C1CO1 | 130.143 | 31.24 | -0.0092 | 3 | 0 |
129,983 | 5.97247 | 0.96872 | 0.83392 | 4.1214 | 68.67 | -0.2257 | 0.0011 | 0.2268 | 1,293.4382 | 0.102687 | -466.192906 | -466.184884 | -466.183939 | -466.225824 | 29.337 | NC1=NC(NC=N)=NO1 | N=CNc1noc(N)n1 | false | CCCC1CCC(C)C1 | c1ncon1 | 127.107 | 31.1168 | -0.32923 | 5 | 3 |
71,781 | 2.97647 | 1.90546 | 1.71932 | 1.7601 | 80.44 | -0.2092 | 0.0716 | 0.2808 | 909.7766 | 0.173721 | -365.938919 | -365.932288 | -365.931344 | -365.969354 | 28.603 | CC12CC3C4CC1N4C23 | CC12CC3C4CC1N4C32 | false | CC12CC3C4CC1C4C32 | C1C2C3CC4C1C2N34 | 121.183 | 34.034 | 0.8513 | 1 | 0 |
122,111 | 2.97371 | 0.66053 | 0.56929 | 2.6712 | 90.75 | -0.2446 | -0.0181 | 0.2265 | 2,067.5255 | 0.225788 | -389.518341 | -389.506523 | -389.505579 | -389.557076 | 41.026 | CCCCC(CC)C=O | CCCCC(C=O)CC | false | CCCCC(CC)CC | 128.215 | 39.37 | 2.4017 | 1 | 0 | |
108,175 | 2.66013 | 1.44403 | 1.25128 | 2.6498 | 68.1 | -0.2207 | 0.0167 | 0.2374 | 1,049.7849 | 0.136723 | -455.119896 | -455.111655 | -455.110711 | -455.152718 | 31.445 | OCC12NC=NC1C2O | OCC12NC=NC1C2O | true | CCC12CCCC1C2C | C1=NC2CC2N1 | 128.131 | 31.2393 | -1.9079 | 4 | 3 |
96,813 | 2.32468 | 1.48693 | 0.95298 | 3.344 | 72.6 | -0.2638 | 0.0024 | 0.2663 | 1,219.9793 | 0.135602 | -455.212304 | -455.203188 | -455.202244 | -455.24694 | 32.136 | CN=C1OC(=O)NC1C | CN=C1OC(=O)NC1C | true | CCC1CC(C)CC1C | N=C1CNC(=O)O1 | 128.131 | 32.4377 | 0.143 | 3 | 1 |
50,247 | 3.72416 | 1.21847 | 1.04878 | 4.2264 | 78.92 | -0.2399 | 0.0086 | 0.2486 | 1,154.848 | 0.149655 | -401.971569 | -401.963949 | -401.963005 | -402.004415 | 28.739 | O=CN1CC2C=CCC12 | O=CN1CC2C=CCC21 | false | CCC1CC2CCCC12 | C1=CC2CNC2C1 | 123.155 | 33.805 | 0.4031 | 1 | 0 |
1,014 | 9.83231 | 2.03584 | 1.68662 | 2.7733 | 52.24 | -0.2763 | -0.0623 | 0.214 | 648.9718 | 0.057354 | -338.273162 | -338.268017 | -338.267072 | -338.302227 | 17.914 | N#CC1=CN=CO1 | N#Cc1cnco1 | false | CCC1CCCC1 | c1cocn1 | 94.073 | 21.218 | 0.54628 | 3 | 0 |
7,652 | 4.56881 | 1.24791 | 1.06511 | 4.0404 | 73.8 | -0.2313 | 0.0364 | 0.2677 | 1,154.9133 | 0.164308 | -365.089373 | -365.080203 | -365.079259 | -365.124571 | 31.64 | CC1CN(C1)C(C)=O | CC(=O)N1CC(C)C1 | false | CC1CC(C(C)C)C1 | C1CNC1 | 113.16 | 31.418 | 0.4846 | 1 | 0 |
133,434 | 3.17107 | 1.4672 | 1.00309 | 1.3026 | 61.69 | -0.2574 | -0.0587 | 0.1988 | 1,041.7817 | 0.077646 | -510.066303 | -510.059059 | -510.058115 | -510.098577 | 26.754 | FC1=NOC(=N)C(=N)N1 | N=c1[nH]c(F)noc1=N | false | CC1CCC(C)C(C)C1 | N=c1[nH]cnoc1=N | 130.082 | 22.5211 | -0.89926 | 4 | 3 |
83,189 | 2.72976 | 1.52072 | 1.41166 | 3.8402 | 68.15 | -0.2244 | 0.0463 | 0.2707 | 986.1664 | 0.139401 | -455.168717 | -455.161207 | -455.160263 | -455.200581 | 29.675 | OC1C2CNC(=O)NC12 | O=C1NCC2C(O)C2N1 | false | CC1CCC2C(C)C2C1 | O=C1NCC2CC2N1 | 128.131 | 29.8192 | -1.3415 | 2 | 3 |
61,148 | 3.20949 | 1.0302 | 0.90173 | 3.3429 | 73.79 | -0.2658 | -0.0604 | 0.2054 | 1,269.6141 | 0.1121 | -413.003185 | -412.993731 | -412.992787 | -413.038775 | 32.019 | CN(CC#N)C(=N)C#N | CN(CC#N)C(=N)C#N | true | CCCC(C)C(C)CC | 122.131 | 31.5827 | -0.05737 | 3 | 1 | |
127,820 | 4.30932 | 1.07614 | 0.8659 | 11.0498 | 79.52 | -0.2256 | -0.0414 | 0.1842 | 1,281.0589 | 0.12539 | -430.244715 | -430.235725 | -430.234781 | -430.279119 | 31.277 | C[NH+]=C(N)C1=CN=N[N-]1 | C[NH+]=C(N)c1cnn[n-]1 | false | CCC(C)C1CCCC1 | c1c[n-]nn1 | 125.135 | 30.5351 | -3.1505 | 2 | 2 |
123,305 | 7.05821 | 0.91209 | 0.80771 | 5.2161 | 75.85 | -0.2776 | -0.0799 | 0.1977 | 1,276.3016 | 0.065564 | -414.375656 | -414.368381 | -414.367437 | -414.407695 | 26.292 | C#CC1=CC(=NO1)C#N | C#Cc1cc(C#N)no1 | false | CCC1CCC(CC)C1 | c1cnoc1 | 118.095 | 29.153 | 0.52758 | 3 | 0 |
39,415 | 2.33051 | 1.9284 | 1.28908 | 1.2423 | 81.66 | -0.2444 | 0.0757 | 0.3201 | 1,046.8896 | 0.18576 | -387.060274 | -387.052747 | -387.051803 | -387.092309 | 30.816 | C1C2COCC3CC3C12 | C1OCC2CC2C2CC12 | false | C1CC2CC2C2CC2C1 | C1OCC2CC2C2CC12 | 124.183 | 34.013 | 1.2888 | 1 | 0 |
75,399 | 2.33485 | 1.54904 | 1.07543 | 0.3378 | 92.85 | -0.2107 | -0.0254 | 0.1853 | 1,201.0852 | 0.184064 | -349.96229 | -349.953622 | -349.952678 | -349.995759 | 33.68 | CC1=CCC=CC=CC1 | CC1=CCC=CC=CC1 | true | CC1CCCCCCC1 | C1=CCC=CCC=C1 | 120.195 | 41.271 | 2.8389 | 0 | 0 |
17,180 | 4.0381 | 1.94191 | 1.64248 | 1.7351 | 68.57 | -0.2426 | 0.0862 | 0.3287 | 837.6017 | 0.142319 | -363.753488 | -363.746517 | -363.745573 | -363.784735 | 26.642 | COC12CN3C1CC23 | COC12CN3C1CC32 | false | CCC12CC3C1CC32 | C1C2C3CN2C13 | 111.144 | 28.639 | -0.1583 | 2 | 0 |
107,369 | 3.43989 | 1.17075 | 0.98337 | 2.8738 | 67.86 | -0.25 | -0.0231 | 0.2269 | 1,190.0827 | 0.134958 | -458.973324 | -458.965063 | -458.964119 | -459.006753 | 30.944 | OCC12CC(=O)CC1O2 | O=C1CC2OC2(CO)C1 | false | CCC12CC(C)CC1C2 | O=C1CC2OC2C1 | 128.127 | 28.9308 | -0.5208 | 3 | 1 |
623 | 6.71147 | 2.48794 | 2.11039 | 0.9946 | 57.42 | -0.2416 | 0.093 | 0.3346 | 657.4178 | 0.141831 | -271.608843 | -271.601738 | -271.600794 | -271.639467 | 25.184 | COC1CC1C | COC1CC1C | true | CCC1CC1C | C1CC1 | 86.134 | 24.578 | 1.0412 | 1 | 0 |
125,126 | 3.23466 | 1.13358 | 0.86371 | 2.9807 | 74.9 | -0.23 | 0.0074 | 0.2374 | 1,290.9303 | 0.125055 | -434.081788 | -434.073145 | -434.072201 | -434.116185 | 30.382 | CC1=C(OC=N)C=NN1 | Cc1[nH]ncc1OC=N | false | CCCC1CCCC1C | c1cn[nH]c1 | 125.131 | 32.7364 | 0.70399 | 3 | 2 |
99,825 | 2.02438 | 1.49989 | 1.12213 | 6.0073 | 72.88 | -0.2576 | 0.0094 | 0.267 | 1,163.4755 | 0.146648 | -435.302265 | -435.29215 | -435.291206 | -435.337116 | 36.566 | CNC(C)(C#N)C(N)=O | CNC(C)(C#N)C(N)=O | true | CCC(C)(CC)C(C)C | 127.147 | 32.2721 | -1.02662 | 3 | 2 | |
70,594 | 2.08011 | 1.8497 | 1.46197 | 1.2678 | 77.42 | -0.2468 | 0.0664 | 0.3132 | 1,037.6253 | 0.181185 | -424.225282 | -424.216218 | -424.215273 | -424.258007 | 35.989 | CC1(C)OCC2CC12O | CC1(C)OCC2CC21O | false | CC1(C)CCC2CC21C | C1OCC2CC12 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
23,961 | 2.03 | 1.90977 | 0.98402 | 5.9682 | 72.24 | -0.277 | -0.088 | 0.189 | 1,067.8721 | 0.06745 | -414.458193 | -414.451162 | -414.450218 | -414.490163 | 25.152 | N#CC1=C(C=CO1)C#N | N#Cc1ccoc1C#N | false | CCC1CCCC1CC | c1ccoc1 | 118.095 | 28.138 | 1.02296 | 3 | 0 |
68,455 | 2.37306 | 1.90822 | 1.29193 | 2.5623 | 78.07 | -0.2159 | -0.0088 | 0.2072 | 1,031.7698 | 0.172449 | -403.158107 | -403.149951 | -403.149007 | -403.19067 | 32.187 | CC12CC(C1)NCC2=O | CC12CC(C1)NCC2=O | true | CC1CCC2CC1(C)C2 | O=C1CNC2CC1C2 | 125.171 | 34.1387 | 0.3274 | 2 | 1 |
48,653 | 2.46374 | 1.4139 | 1.14358 | 2.9398 | 74.24 | -0.2494 | -0.0552 | 0.1942 | 1,083.0225 | 0.112544 | -416.781247 | -416.773249 | -416.772305 | -416.814101 | 29.334 | O=CC12CC1(NC2)C#N | N#CC12CC1(C=O)CN2 | false | CCC12CCC1(CC)C2 | C1NC2CC12 | 122.127 | 29.4607 | -0.55902 | 3 | 1 |
50,589 | 3.62999 | 1.23977 | 1.03435 | 2.8702 | 72.85 | -0.2437 | 0.0271 | 0.2709 | 1,145.0723 | 0.149891 | -439.103589 | -439.095942 | -439.094998 | -439.136184 | 29.148 | O=CN1CCC2OC2C1 | O=CN1CCC2OC2C1 | true | CCC1CCC2CC2C1 | C1CC2OC2CN1 | 127.143 | 30.915 | -0.3841 | 2 | 0 |
13,153 | 4.24991 | 1.43935 | 1.17166 | 3.357 | 64.52 | -0.2556 | -0.0667 | 0.1889 | 982.876 | 0.105343 | -382.487565 | -382.479665 | -382.47872 | -382.52132 | 27.121 | O=C(C#C)C1COC1 | C#CC(=O)C1COC1 | false | CCC(C)C1CCC1 | C1COC1 | 110.112 | 28.149 | -0.1649 | 2 | 0 |
5,546 | 3.17896 | 2.01877 | 1.30773 | 0.505 | 64.49 | -0.1835 | 0.0316 | 0.2151 | 915.9271 | 0.119133 | -399.804863 | -399.797002 | -399.796058 | -399.837319 | 28.336 | COC1=C(N)C=CO1 | COc1occc1N | false | CCC1CCCC1C | c1ccoc1 | 113.116 | 29.6724 | 0.8704 | 3 | 1 |
108,222 | 2.14392 | 1.31795 | 1.17227 | 1.652 | 79.09 | -0.2305 | 0.0668 | 0.2973 | 1,219.7021 | 0.180547 | -424.18751 | -424.177636 | -424.176692 | -424.222053 | 36.503 | CC1C2(CO)COC12C | CC1C2(CO)COC12C | true | CCC12CCC1(C)C2C | C1OC2CC12 | 128.171 | 33.0398 | 0.4037 | 2 | 1 |
94,238 | 3.16395 | 0.98927 | 0.91291 | 3.6729 | 78.98 | -0.2421 | -0.0203 | 0.2218 | 1,375.2548 | 0.179394 | -424.226438 | -424.216283 | -424.215339 | -424.262534 | 36.323 | CC1COC1(C)CC=O | CC1COC1(C)CC=O | true | CCCC1(C)CCC1C | C1COC1 | 128.171 | 34.202 | 1.0004 | 2 | 0 |
6,031 | 3.0346 | 1.49287 | 1.29966 | 1.3187 | 70.85 | -0.2387 | -0.0093 | 0.2294 | 1,049.0178 | 0.173218 | -386.1625 | -386.15226 | -386.151316 | -386.197251 | 36.663 | CC(=O)C(C)(C)CO | CC(=O)C(C)(C)CO | true | CCC(C)(C)C(C)C | 116.16 | 31.5478 | 0.5939 | 2 | 1 | |
45,104 | 2.80932 | 1.78506 | 1.26714 | 3.8898 | 72.25 | -0.2293 | 0.022 | 0.2513 | 983.0532 | 0.139519 | -418.006476 | -417.999509 | -417.998565 | -418.037806 | 28.223 | O=C1NC2CC2C2NC12 | O=C1NC2CC2C2NC12 | true | CC1CC2CC2C2CC12 | O=C1NC2CC2C2NC12 | 124.143 | 30.7494 | -1.1549 | 2 | 2 |
117,336 | 3.92277 | 0.62754 | 0.61823 | 3.2414 | 88.52 | -0.2387 | 0.0387 | 0.2774 | 2,011.2692 | 0.215055 | -405.603828 | -405.592149 | -405.591205 | -405.643482 | 41 | CCCC(=O)NC(C)C | CCCC(=O)NC(C)C | true | CCCC(C)CC(C)C | 129.203 | 38.1867 | 1.3111 | 1 | 1 | |
92,080 | 2.38419 | 1.43659 | 1.16734 | 0.2609 | 91.12 | -0.2572 | 0.0733 | 0.3305 | 1,225.9024 | 0.231083 | -352.365759 | -352.356644 | -352.3557 | -352.398847 | 36.746 | CC1CC2CC2CC1C | CC1CC2CC2CC1C | true | CC1CC2CC2CC1C | C1CCC2CC2C1 | 124.227 | 39.159 | 2.6885 | 0 | 0 |
90,738 | 2.62507 | 1.52054 | 1.211 | 3.9757 | 78.99 | -0.2356 | 0.0218 | 0.2574 | 1,105.7688 | 0.173235 | -403.18088 | -403.172823 | -403.171879 | -403.213758 | 31.113 | CC1CN2C1CCC2=O | CC1CN2C(=O)CCC12 | false | CC1CC2C(C)CCC12 | O=C1CCC2CCN12 | 125.171 | 33.899 | 0.6271 | 1 | 0 |
83,402 | 2.65923 | 1.3368 | 1.09491 | 1.8567 | 77.09 | -0.2419 | -0.019 | 0.2229 | 1,182.11 | 0.157142 | -423.007951 | -422.998793 | -422.997849 | -423.042081 | 33.586 | CC1C2OCC12C(C)=O | CC(=O)C12COC1C2C | false | CC(C)C12CCC1C2C | C1OC2CC12 | 126.155 | 32.018 | 0.6103 | 2 | 0 |
91,592 | 3.07674 | 1.12576 | 0.96754 | 3.2002 | 72.4 | -0.2394 | -0.0264 | 0.213 | 1,239.4135 | 0.146605 | -439.045635 | -439.036942 | -439.035998 | -439.080021 | 32.026 | OC1CC2NC12CC=O | O=CCC12NC1CC2O | false | CCCC12CC1CC2C | C1CC2NC12 | 127.143 | 30.9595 | -0.9494 | 3 | 2 |
1,375 | 7.41091 | 1.5729 | 1.29751 | 0.8115 | 54.23 | -0.2877 | -0.0682 | 0.2195 | 836.116 | 0.064727 | -359.297522 | -359.290584 | -359.28964 | -359.328928 | 23.195 | N=COC(=O)C#C | C#CC(=O)OC=N | false | CCCC(C)CC | 97.073 | 23.7087 | -0.23013 | 3 | 1 | |
112,071 | 2.20889 | 1.55933 | 0.99942 | 1.9881 | 70.76 | -0.2539 | 0.0023 | 0.2562 | 1,148.0501 | 0.124013 | -437.851982 | -437.843524 | -437.84258 | -437.885838 | 30.923 | OCC1N=COC1C#C | C#CC1OC=NC1CO | false | CCC1CCCC1CC | C1=NCCO1 | 125.127 | 33.0718 | -0.5924 | 3 | 1 |
115,032 | 2.07053 | 1.52608 | 0.97234 | 0.7732 | 82.23 | -0.2411 | 0.02 | 0.261 | 1,225.5944 | 0.158638 | -385.858718 | -385.849682 | -385.848738 | -385.892521 | 34.151 | OCC1CC=CC1C#C | C#CC1C=CCC1CO | false | CCC1CCCC1CC | C1=CCCC1 | 122.167 | 36.6558 | 0.8042 | 1 | 1 |
68,377 | 2.76451 | 1.70326 | 1.26524 | 3.6485 | 71.46 | -0.2266 | 0.0072 | 0.2339 | 1,017.8069 | 0.148535 | -439.094988 | -439.087468 | -439.086524 | -439.126658 | 30.06 | CC12CN(C1)CC(=O)O2 | CC12CN(CC(=O)O1)C2 | false | CC1CC2CC(C)(C1)C2 | O=C1CN2CC(C2)O1 | 127.143 | 30.937 | -0.3825 | 3 | 0 |
17,707 | 5.77517 | 1.53261 | 1.47174 | 2.1884 | 68.34 | -0.2373 | 0.0785 | 0.3158 | 899.125 | 0.142623 | -363.761892 | -363.755078 | -363.754134 | -363.792525 | 27.089 | CC1C2C3C(O)C2N13 | CC1C2C3C(O)C2N13 | true | CC1C2C3C(C)C2C13 | C1C2C3CN2C13 | 111.144 | 28.3738 | -0.568 | 2 | 1 |
19,477 | 4.32417 | 1.44438 | 1.39039 | 1.7326 | 74.21 | -0.232 | 0.089 | 0.321 | 1,003.7346 | 0.178861 | -348.983137 | -348.975803 | -348.974859 | -349.014715 | 28.943 | CCC1C2CC1OC2 | CCC1C2COC1C2 | false | CCC1C2CCC1C2 | C1OC2CC1C2 | 112.172 | 31.628 | 1.4313 | 1 | 0 |
2 | 293.60975 | 293.54111 | 191.39397 | 1.6256 | 9.46 | -0.257 | 0.0829 | 0.3399 | 26.1563 | 0.034358 | -56.525887 | -56.523026 | -56.522082 | -56.544961 | 6.316 | N | N | true | C | 17.031 | 5.0221 | 0.162 | 1 | 1 | |
45,758 | 3.03895 | 1.37875 | 1.00191 | 2.2246 | 73.55 | -0.242 | -0.0166 | 0.2254 | 1,157.3066 | 0.137481 | -418.040174 | -418.032272 | -418.031328 | -418.07338 | 29.518 | O=C1NC=NC1C1CC1 | O=C1NC=NC1C1CC1 | true | CC1CCCC1C1CC1 | O=C1NC=NC1C1CC1 | 124.143 | 33.1467 | -0.0769 | 2 | 1 |
88,849 | 3.74544 | 0.9818 | 0.85621 | 1.8936 | 84.94 | -0.2395 | 0.0239 | 0.2634 | 1,412.399 | 0.182713 | -387.087351 | -387.078471 | -387.077527 | -387.121726 | 33.242 | CC1OC1C1CCC=C1 | CC1OC1C1C=CCC1 | false | CC1CC1C1CCCC1 | C1=CC(C2CO2)CC1 | 124.183 | 36.199 | 1.7399 | 1 | 0 |
41,805 | 2.35315 | 2.06798 | 1.55116 | 1.9651 | 75.31 | -0.2444 | 0.0126 | 0.257 | 937.4382 | 0.162754 | -423.034574 | -423.027479 | -423.026535 | -423.065994 | 28.573 | C1OC2CC1C=CCO2 | C1=CC2COC(C2)OC1 | false | C1CCC2CCC(C1)C2 | C1=CC2COC(C2)OC1 | 126.155 | 32.939 | 0.9354 | 2 | 0 |
133,042 | 5.10205 | 1.00553 | 0.8456 | 3.562 | 73.74 | -0.2131 | -0.0453 | 0.1678 | 1,276.005 | 0.113483 | -458.142539 | -458.134691 | -458.133747 | -458.175262 | 28.813 | CNC1=CN=C(F)C=N1 | CNc1cnc(F)cn1 | false | CCC1CCC(C)CC1 | c1cnccn1 | 127.122 | 31.5367 | 0.6574 | 3 | 1 |
121,079 | 5.46331 | 0.71048 | 0.64988 | 3.777 | 77.14 | -0.2552 | 0.0315 | 0.2868 | 1,685.7716 | 0.171653 | -440.303153 | -440.293921 | -440.292977 | -440.337908 | 33.579 | OCCC1COC(=N)C1 | N=C1CC(CCO)CO1 | false | CCCC1CCC(C)C1 | N=C1CCCO1 | 129.159 | 33.4885 | 0.38257 | 3 | 2 |
72,561 | 2.39368 | 2.00704 | 1.52632 | 3.5763 | 66.33 | -0.2599 | 0.0078 | 0.2677 | 926.0669 | 0.137316 | -459.021124 | -459.01381 | -459.012866 | -459.052655 | 28.721 | CC12CCC(OC1=O)O2 | CC12CCC(OC1=O)O2 | true | CC1CC2CCC1(C)C2 | O=C1OC2CCC1O2 | 128.127 | 28.604 | 0.4384 | 3 | 0 |
88,330 | 3.66351 | 0.85349 | 0.84268 | 2.2165 | 68.67 | -0.2841 | -0.0395 | 0.2446 | 1,406.181 | 0.121524 | -475.021664 | -475.012587 | -475.011642 | -475.056556 | 31.694 | CC1OC1C(=N)OC=O | CC1OC1C(=N)OC=O | true | CCCC(C)C1CC1C | C1CO1 | 129.115 | 29.2107 | -0.07603 | 4 | 1 |
28,767 | 3.4506 | 1.6598 | 1.24795 | 2.5077 | 71.6 | -0.1987 | 0.0232 | 0.2219 | 963.1814 | 0.115181 | -416.77553 | -416.768927 | -416.767983 | -416.806471 | 26.398 | OC1=NC=C2C3CC3N12 | Oc1ncc2n1C1CC21 | false | CC1CCC2C3CC3C12 | c1ncn2c1C1CC12 | 122.127 | 30.2868 | 0.6307 | 3 | 1 |
44,399 | 3.71255 | 1.53304 | 1.50406 | 2.71 | 75.55 | -0.2415 | -0.017 | 0.2245 | 922.8869 | 0.125217 | -400.624561 | -400.618065 | -400.617121 | -400.655137 | 27.182 | N=C1OC2C3CC12C=C3 | N=C1OC2C3C=CC12C3 | false | CC1CC2C3CCC12C3 | N=C1OC2C3C=CC12C3 | 121.139 | 32.2797 | 0.93857 | 2 | 1 |
58,865 | 2.5053 | 1.33396 | 1.04215 | 1.8072 | 85.01 | -0.2265 | 0.0737 | 0.3002 | 1,273.4308 | 0.203929 | -388.260686 | -388.250887 | -388.249942 | -388.295133 | 37.476 | CC(C)C12CC1OC2C | CC(C)C12CC1OC2C | true | CC(C)C12CC1CC2C | C1OC2CC12 | 126.199 | 36.223 | 1.8198 | 1 | 0 |
91,122 | 3.6355 | 1.39187 | 1.29609 | 1.7106 | 81.09 | -0.2279 | 0.0872 | 0.3151 | 1,075.0566 | 0.185714 | -387.084748 | -387.07755 | -387.076606 | -387.116016 | 29.927 | CC1CC2C3COC2C13 | CC1CC2C3COC2C13 | true | CC1CC2C3CCC2C13 | C1OC2C3CCC2C13 | 124.183 | 33.991 | 1.2872 | 1 | 0 |
67,258 | 3.13648 | 1.59757 | 1.31778 | 1.7031 | 64.6 | -0.2335 | 0.06 | 0.2935 | 957.7488 | 0.111497 | -457.646156 | -457.639165 | -457.63822 | -457.677375 | 27.934 | OC12C3OC1C1(CO1)C23 | OC12C3OC1C1(CO1)C32 | false | CC12C3CC1C1(CC1)C32 | C1OC12C1OC3C1C32 | 126.111 | 25.7838 | -1.1027 | 3 | 1 |
42,403 | 3.44886 | 0.94652 | 0.85273 | 3.7481 | 73.65 | -0.2445 | -0.0327 | 0.2118 | 1,390.6609 | 0.145907 | -439.031764 | -439.022815 | -439.021871 | -439.067173 | 31.627 | O=C(CN1CC1)C1OC1 | O=C(CN1CC1)C1CO1 | false | CC(CC1CC1)C1CC1 | O=C(CN1CC1)C1CO1 | 127.143 | 31.187 | -0.7301 | 3 | 0 |
28,316 | 3.20586 | 1.45011 | 1.02413 | 3.4015 | 77.49 | -0.1802 | 0.0395 | 0.2197 | 1,129.7099 | 0.138182 | -417.994832 | -417.986807 | -417.985863 | -418.027253 | 30.735 | NC1=C2CCN2C=C1O | Nc1c(O)cn2c1CC2 | false | CC1CC2CCC2C1C | c1cc2n(c1)CC2 | 124.143 | 34.2132 | 0.332 | 3 | 2 |
29,759 | 4.74693 | 1.24412 | 1.13595 | 2.1936 | 76.07 | -0.2009 | 0.0232 | 0.2242 | 1,067.5312 | 0.125921 | -400.705809 | -400.69889 | -400.697945 | -400.736967 | 27.827 | OC1C2C1C1=CC=CN21 | OC1C2c3cccn3C12 | false | CC1C2C3CCCC3C12 | c1cc2n(c1)C1CC21 | 121.139 | 32.2168 | 0.5009 | 2 | 1 |
3,561 | 5.35206 | 3.06021 | 3.02329 | 1.7229 | 59.21 | -0.2503 | 0.0888 | 0.3391 | 550.929 | 0.127823 | -308.467331 | -308.462465 | -308.461521 | -308.495555 | 20.721 | C1C2C1C1CC2O1 | C1C2OC1C1CC21 | false | C1C2CC1C1CC21 | C1C2OC1C1CC21 | 96.129 | 24.875 | 0.7936 | 1 | 0 |
17,411 | 4.2896 | 1.62827 | 1.57579 | 2.5207 | 68.58 | -0.2285 | 0.0858 | 0.3142 | 885.6098 | 0.14151 | -363.781906 | -363.77471 | -363.773766 | -363.813117 | 27.798 | CN1CC11CC2OC12 | CN1CC12CC1OC12 | false | CC1CC12CC1CC12 | C1NC12CC1OC12 | 111.144 | 28.639 | -0.1583 | 2 | 0 |
32,808 | 3.25321 | 1.08136 | 0.82346 | 1.5739 | 75.77 | -0.1876 | 0.039 | 0.2266 | 1,388.883 | 0.148532 | -435.295377 | -435.286027 | -435.285083 | -435.330422 | 33.266 | CCOC1=C(N)NC=N1 | CCOc1nc[nH]c1N | false | CCCC1CCCC1C | c1c[nH]cn1 | 127.147 | 34.1691 | 0.3906 | 3 | 2 |
8,148 | 4.14514 | 1.81586 | 1.48194 | 1.4321 | 68.9 | -0.2348 | 0.0256 | 0.2604 | 899.4868 | 0.141874 | -363.879497 | -363.871927 | -363.870983 | -363.910983 | 28.752 | CC1=NC2CC2(C)O1 | CC1=NC2CC2(C)O1 | true | CC1CC2CC2(C)C1 | C1=NC2CC2O1 | 111.144 | 31.004 | 0.966 | 2 | 0 |
72,110 | 2.68943 | 1.85881 | 1.4663 | 1.4903 | 70.95 | -0.2336 | -0.017 | 0.2165 | 931.7812 | 0.136516 | -421.800513 | -421.793337 | -421.792393 | -421.831929 | 28.478 | CC12CC3OC1C3C2=O | CC12CC3OC1C3C2=O | true | CC1C2C3CC2C1(C)C3 | O=C1C2CC3OC2C13 | 124.139 | 29.882 | 0.3627 | 2 | 0 |
69,631 | 3.74203 | 1.19136 | 1.15771 | 1.2647 | 72.9 | -0.2318 | 0.0099 | 0.2417 | 1,089.5171 | 0.109612 | -420.501028 | -420.493188 | -420.492244 | -420.532978 | 31.127 | OC12CC1C1(OC21)C#C | C#CC12OC1C1(O)CC12 | false | CCC12CC1C1(C)CC12 | C1C2C1C1OC21 | 122.123 | 29.4938 | -0.4782 | 2 | 1 |
2,664 | 5.70895 | 1.41907 | 1.15293 | 1.9433 | 57.8 | -0.2696 | 0.0013 | 0.2708 | 965.7566 | 0.100458 | -340.636306 | -340.628407 | -340.627463 | -340.669428 | 25.49 | COC=NCC#N | COC=NCC#N | true | CCCCCCC | 98.105 | 25.981 | 0.18468 | 3 | 0 | |
81,388 | 2.6826 | 1.51753 | 1.25205 | 1.3638 | 80.14 | -0.2439 | 0.049 | 0.2929 | 1,068.6126 | 0.159729 | -385.837151 | -385.829133 | -385.828189 | -385.86933 | 32.002 | CC1C2CC(C#C)C1O2 | C#CC1CC2OC1C2C | false | CCC1CC2CC1C2C | C1CC2CC1O2 | 122.167 | 34.765 | 1.043 | 1 | 0 |
72,177 | 2.43428 | 2.23096 | 1.72353 | 1.8289 | 66.07 | -0.2458 | 0.0655 | 0.3113 | 852.5629 | 0.137949 | -458.941895 | -458.935197 | -458.934252 | -458.972612 | 27.574 | OC12CC3OC1OCC23 | OC12CC3OC1OCC32 | false | CC12CC3CC1CCC32 | C1OC2OC3CC2C13 | 128.127 | 27.6698 | -0.5075 | 3 | 1 |
110,563 | 3.5811 | 1.13638 | 1.01477 | 1.5938 | 79.85 | -0.2407 | 0.0719 | 0.3126 | 1,257.8143 | 0.170405 | -403.054914 | -403.046483 | -403.045539 | -403.08789 | 32.779 | CCC1C2N3CC2(O)C13 | CCC1C2N3CC2(O)C13 | true | CCC1C2C3CC2(C)C13 | C1C2C3CN2C13 | 125.171 | 33.0128 | -0.1763 | 2 | 1 |
92,201 | 2.89464 | 1.59407 | 1.32457 | 0.2414 | 87.4 | -0.2624 | 0.075 | 0.3373 | 1,082.9973 | 0.208984 | -351.149689 | -351.142064 | -351.14112 | -351.181451 | 31.894 | CC1CC2CC3CC1C23 | CC1CC2CC3CC1C23 | true | CC1CC2CC3CC1C23 | C1CC2CC3CC1C23 | 122.211 | 36.975 | 2.2984 | 0 | 0 |
121,426 | 3.18932 | 0.85891 | 0.71203 | 4.2417 | 72.51 | -0.2385 | -0.0421 | 0.1964 | 1,558.82 | 0.147358 | -472.444734 | -472.434643 | -472.433699 | -472.480882 | 35.527 | NC(=NCC[NH3+])C([O-])=O | NC(=NCC[NH3+])C(=O)[O-] | false | CCCCC(C)C(C)C | 131.135 | 29.2515 | -3.6646 | 3 | 2 | |
113,525 | 2.70454 | 1.27318 | 1.10527 | 1.7719 | 70.46 | -0.2584 | -0.0374 | 0.221 | 1,147.7017 | 0.134417 | -458.934776 | -458.926247 | -458.925303 | -458.968398 | 31.468 | OCC1CC11OCC1=O | O=C1COC12CC2CO | false | CCC1CC12CCC2C | O=C1COC12CC2 | 128.127 | 28.8828 | -0.6633 | 3 | 1 |
102,246 | 1.9957 | 1.17518 | 0.85365 | 3.3842 | 79.08 | -0.247 | 0.0377 | 0.2847 | 1,408.4146 | 0.157024 | -419.217986 | -419.207243 | -419.206299 | -419.254827 | 38.29 | CCC(NC(N)=O)C#C | C#CC(CC)NC(N)=O | false | CCC(CC)CC(C)C | 126.159 | 35.6311 | 0.0665 | 1 | 2 | |
53,755 | 5.07523 | 0.60569 | 0.55317 | 3.5329 | 76.4 | -0.2522 | -0.02 | 0.2322 | 1,907.1303 | 0.122405 | -437.86172 | -437.851956 | -437.851012 | -437.899135 | 33.064 | NC(=O)C#CCC1CO1 | NC(=O)C#CCC1CO1 | true | CC(C)CCCC1CC1 | C1CO1 | 125.127 | 31.3274 | -0.736 | 2 | 1 |
116,208 | 2.2249 | 1.43991 | 0.97363 | 2.3117 | 77.78 | -0.2459 | 0.072 | 0.3179 | 1,268.8736 | 0.182474 | -424.210149 | -424.201205 | -424.200261 | -424.244435 | 33.526 | CCC1COCC11CO1 | CCC1COCC12CO2 | false | CCC1CCCC12CC2 | C1CC2(CO1)CO2 | 128.171 | 33.283 | 0.8118 | 2 | 0 |
84,710 | 2.58857 | 1.74639 | 1.2745 | 1.3203 | 82.72 | -0.2378 | 0.0217 | 0.2595 | 1,064.679 | 0.185202 | -387.115356 | -387.107475 | -387.10653 | -387.147828 | 31.246 | CC1C=CC2CCOC12 | CC1C=CC2CCOC12 | true | CC1CCC2CCCC12 | C1=CC2CCOC2C1 | 124.183 | 36.151 | 1.5974 | 1 | 0 |
35,801 | 3.89876 | 1.25328 | 1.05019 | 5.5633 | 69.06 | -0.2762 | 0.0128 | 0.289 | 1,112.6778 | 0.125365 | -437.867963 | -437.860548 | -437.859604 | -437.900032 | 28.284 | N#CC1OCC2CC2O1 | N#CC1OCC2CC2O1 | true | CCC1CCC2CC2C1 | C1OCC2CC2O1 | 125.127 | 28.333 | 0.27138 | 3 | 0 |
130,468 | 4.11673 | 1.65637 | 1.18114 | 3.1158 | 73.31 | -0.239 | -0.0796 | 0.1594 | 936.0919 | 0.093114 | -415.629119 | -415.623367 | -415.622423 | -415.659203 | 22.98 | O1C=C2C=CN=CC2=N1 | c1cc2conc2cn1 | false | C1CCC2CCCC2C1 | c1cc2conc2cn1 | 120.111 | 31.804 | 1.2228 | 3 | 0 |
101,889 | 5.15958 | 0.52354 | 0.5028 | 3.9417 | 77.36 | -0.2752 | 0.0098 | 0.285 | 2,138.0039 | 0.179665 | -461.38215 | -461.371148 | -461.370204 | -461.420071 | 37.585 | CC(CO)CCOC=O | CC(CO)CCOC=O | true | CCCCCC(C)CC | 132.159 | 32.8828 | 0.1779 | 3 | 1 | |
20,041 | 5.46617 | 1.39256 | 1.23437 | 0.9552 | 70.23 | -0.2324 | 0.0275 | 0.2599 | 1,011.512 | 0.144035 | -363.871627 | -363.864228 | -363.863283 | -363.904548 | 26.613 | C1CC1C1=NCCO1 | C1COC(C2CC2)=N1 | false | C1CCC(C2CC2)C1 | C1COC(C2CC2)=N1 | 111.144 | 30.978 | 0.8251 | 2 | 0 |
125,400 | 2.46925 | 1.78898 | 1.04403 | 2.6239 | 68.11 | -0.251 | -0.0609 | 0.19 | 1,063.7233 | 0.100462 | -473.827347 | -473.819544 | -473.818599 | -473.859762 | 28.923 | CC1=CON=C(O)C1=O | Cc1conc(O)c1=O | false | CC1CCCC(C)C1C | O=c1cconc1 | 127.099 | 29.1748 | 0.04882 | 4 | 1 |
131,144 | 3.76176 | 1.26119 | 1.02713 | 3.1036 | 67.46 | -0.2536 | -0.0399 | 0.2137 | 1,113.194 | 0.111841 | -453.902116 | -453.894476 | -453.893531 | -453.934638 | 28.885 | OC1(CC1)C1=CON=N1 | OC1(c2conn2)CC1 | false | CC1(C2CCCC2)CC1 | c1onnc1C1CC1 | 126.115 | 27.4288 | 0.051 | 4 | 1 |
97,463 | 2.6612 | 0.85829 | 0.70958 | 4.0046 | 84.45 | -0.2342 | 0.039 | 0.2732 | 1,664.7687 | 0.180935 | -420.363502 | -420.353476 | -420.352532 | -420.399821 | 35.352 | CN=COCCN1CC1 | CN=COCCN1CC1 | true | CCCCCCC1CC1 | C1CN1 | 128.175 | 36.808 | -0.0233 | 3 | 0 |
47,954 | 4.98403 | 0.64107 | 0.60724 | 3.4556 | 81.65 | -0.2758 | -0.0802 | 0.1956 | 1,780.9496 | 0.110133 | -420.602458 | -420.593257 | -420.592313 | -420.638402 | 30.935 | O=CC#CC(=O)C1CC1 | O=CC#CC(=O)C1CC1 | true | CCCCC(C)C1CC1 | C1CC1 | 122.123 | 31.571 | 0.1678 | 2 | 0 |
64,709 | 3.69885 | 1.09011 | 1.01902 | 1.533 | 83.74 | -0.2339 | 0.0464 | 0.2803 | 1,242.9843 | 0.169666 | -365.932863 | -365.92395 | -365.923006 | -365.966154 | 34.656 | CC1(CC#C)CN2CC12 | C#CCC1(C)CN2CC21 | false | CCCC1(C)CC2CC21 | C1CN2CC12 | 121.183 | 36.918 | 0.7138 | 1 | 0 |
123,210 | 12.39729 | 0.41822 | 0.40978 | 4.221 | 78.63 | -0.2635 | 0.0318 | 0.2953 | 2,561.8186 | 0.168401 | -440.276943 | -440.26601 | -440.265065 | -440.315006 | 35.953 | COCCOCCC#N | COCCOCCC#N | true | CCCCCCCCC | 129.159 | 32.925 | 0.56308 | 3 | 0 | |
95,299 | 2.04438 | 1.84826 | 1.43363 | 2.1294 | 69.74 | -0.2408 | 0.0557 | 0.2965 | 1,009.1729 | 0.159309 | -460.146727 | -460.138338 | -460.137394 | -460.179517 | 32.745 | OC1COC2CCC12O | OC1COC2CCC12O | true | CC1CCC2CCC12C | C1CC2CCC2O1 | 130.143 | 29.9306 | -0.729 | 3 | 2 |
83,731 | 2.66475 | 1.77836 | 1.29694 | 3.3532 | 65.23 | -0.2639 | 0.0099 | 0.2738 | 970.4006 | 0.125418 | -475.00978 | -475.00237 | -475.001426 | -475.041841 | 28.242 | OC1C2OCC2OC1=N | N=C1OC2COC2C1O | false | CC1CC2CCC2C1C | N=C1CC2OCC2O1 | 129.115 | 28.3465 | -0.87783 | 4 | 2 |
105,549 | 2.38063 | 1.40465 | 1.10799 | 4.1192 | 75.22 | -0.232 | 0.0637 | 0.2957 | 1,172.5238 | 0.169995 | -440.208225 | -440.199034 | -440.19809 | -440.242715 | 33.772 | OCC1(COC1)N1CC1 | OCC1(N2CC2)COC1 | false | CCC1(C2CC2)CCC1 | C1OCC1N1CC1 | 129.159 | 32.2088 | -0.9367 | 3 | 1 |
12,205 | 2.93593 | 1.72475 | 1.47858 | 4.2764 | 67.86 | -0.2752 | 0.0038 | 0.2791 | 934.8661 | 0.141295 | -363.863682 | -363.855299 | -363.854355 | -363.897218 | 30.039 | CC1OC(C#N)C1C | CC1OC(C#N)C1C | true | CCC1CC(C)C1C | C1COC1 | 111.144 | 29.112 | 0.93338 | 2 | 0 |
110,543 | 3.36737 | 1.29392 | 1.25389 | 1.4919 | 79.99 | -0.2275 | 0.09 | 0.3175 | 1,127.182 | 0.185265 | -387.093328 | -387.085822 | -387.084878 | -387.125351 | 30.584 | CCC1C2C3CC1OC23 | CCC1C2CC3C(O2)C13 | false | CCC1C2CC3C(C2)C13 | C1C2CC3C1C3O2 | 124.183 | 34.039 | 1.4297 | 1 | 0 |
133,194 | 3.11176 | 1.44658 | 0.99358 | 1.347 | 70.56 | -0.2274 | -0.0677 | 0.1597 | 1,107.641 | 0.101528 | -474.170382 | -474.162728 | -474.161784 | -474.202711 | 28.469 | CC1=NNC(=N)C(F)=N1 | Cc1n[nH]c(=N)c(F)n1 | false | CC1CCC(C)C(C)C1 | N=c1cncn[nH]1 | 128.11 | 26.9324 | -0.26831 | 3 | 2 |
90,270 | 3.40245 | 1.58188 | 1.30469 | 2.064 | 67.66 | -0.2307 | 0.0457 | 0.2763 | 976.1526 | 0.135901 | -458.885075 | -458.877748 | -458.876804 | -458.916732 | 28.887 | OC1CC23OCC2OC13 | OC1CC23OCC2OC13 | true | CC1CC23CCC2CC13 | C1CC23OCC2OC13 | 128.127 | 27.9678 | -0.7126 | 3 | 1 |
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