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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
2,885 | 6.54707 | 1.99577 | 1.68387 | 4.9261 | 59.28 | -0.2395 | -0.0034 | 0.236 | 720.7529 | 0.103611 | -303.503801 | -303.497559 | -303.496615 | -303.534201 | 22.486 | N#CC1NCC=C1 | N#CC1C=CCN1 | false | CCC1CCCC1 | C1=CCNC1 | 94.117 | 26.5437 | 0.03798 | 2 | 1 |
39,500 | 2.27147 | 1.71146 | 1.16556 | 1.4574 | 81.78 | -0.2184 | 0.0811 | 0.2995 | 1,127.8719 | 0.197192 | -404.306611 | -404.29853 | -404.297586 | -404.338944 | 32.489 | C1C2COCCCCN12 | C1CCN2CC2COC1 | false | C1CCCC2CC2CC1 | C1CCN2CC2COC1 | 127.187 | 35.414 | 0.481 | 2 | 0 |
101,714 | 3.64015 | 0.82586 | 0.79832 | 3.7308 | 75.15 | -0.2543 | 0.0737 | 0.328 | 1,523.0868 | 0.181243 | -461.341967 | -461.332112 | -461.331168 | -461.3772 | 36.579 | CC1OC1CC(O)CO | CC1OC1CC(O)CO | true | CCC(C)CC1CC1C | C1CO1 | 132.159 | 32.0446 | -0.483 | 3 | 2 |
43,216 | 2.8217 | 1.8372 | 1.63552 | 3.2489 | 74.25 | -0.2292 | -0.0236 | 0.2056 | 901.7088 | 0.150851 | -401.923649 | -401.917144 | -401.9162 | -401.95428 | 27.153 | O=C1C2CCC3CN2C13 | O=C1C2CCC3CN2C13 | true | CC1C2CCC3CC2C31 | O=C1C2CCC3CN2C13 | 123.155 | 32.013 | 0.0319 | 2 | 0 |
121,013 | 3.494 | 0.73047 | 0.62378 | 4.1711 | 84.98 | -0.2123 | -0.0622 | 0.1501 | 1,808.2107 | 0.156791 | -419.222005 | -419.211007 | -419.210063 | -419.260304 | 37.125 | C[NH2+]C[C-]1NC=CC1=O | C[NH2+]C[c-]1[nH]ccc1=O | false | CCCC1CCCC1C | O=c1[c-][nH]cc1 | 126.159 | 34.2091 | -1.213 | 1 | 2 |
75,886 | 2.36946 | 1.58915 | 1.22127 | 1.0297 | 71.26 | -0.2568 | -0.0371 | 0.2197 | 1,085.135 | 0.156685 | -460.189667 | -460.180422 | -460.179477 | -460.223119 | 34.981 | CC1(C)OCC(=O)C1O | CC1(C)OCC(=O)C1O | true | CC1CCC(C)(C)C1C | O=C1CCOC1 | 130.143 | 31.0448 | -0.2748 | 3 | 1 |
130,478 | 4.04764 | 1.77744 | 1.23508 | 3.0585 | 69.83 | -0.2616 | -0.1009 | 0.1607 | 891.6207 | 0.081274 | -431.673737 | -431.668191 | -431.667246 | -431.703658 | 21.927 | O1C=C2N=CC=NC2=N1 | c1cnc2nocc2n1 | false | C1CCC2CCCC2C1 | c1cnc2nocc2n1 | 121.099 | 29.599 | 0.6178 | 4 | 0 |
52,766 | 2.10489 | 1.10802 | 0.99009 | 2.377 | 81.67 | -0.2316 | 0.0302 | 0.2618 | 1,363.4529 | 0.154956 | -422.982556 | -422.971575 | -422.970631 | -423.019245 | 38.447 | CC#CC1(O)C(C)C1O | CC#CC1(O)C(C)C1O | true | CCCC1(C)C(C)C1C | C1CC1 | 126.155 | 33.5706 | -0.2486 | 2 | 2 |
35,949 | 3.48594 | 1.19165 | 0.94334 | 2.2093 | 77.18 | -0.2571 | 0.0036 | 0.2608 | 1,219.8995 | 0.135337 | -421.771827 | -421.76356 | -421.762616 | -421.805169 | 31.056 | C#CC1OCOCC=C1 | C#CC1C=CCOCO1 | false | CCC1CCCCCC1 | C1=CCOCOC1 | 124.139 | 33.665 | 0.5487 | 2 | 0 |
13,233 | 4.18121 | 1.28595 | 1.03365 | 1.7228 | 69.21 | -0.2341 | 0.0362 | 0.2703 | 1,109.4354 | 0.141475 | -363.785061 | -363.776731 | -363.775786 | -363.818627 | 29.842 | C#CCNC1COC1 | C#CCNC1COC1 | true | CCCCC1CCC1 | C1COC1 | 111.144 | 31.4427 | -0.392 | 2 | 1 |
128,549 | 2.74746 | 1.33786 | 0.90495 | 6.2139 | 70.15 | -0.2528 | -0.0757 | 0.1771 | 1,203.3654 | 0.099927 | -473.804503 | -473.796404 | -473.79546 | -473.837892 | 28.165 | COC1=C(ON=C1)C=O | COc1cnoc1C=O | false | CCC1CCCC1CC | c1cnoc1 | 127.099 | 28.4425 | 0.4957 | 4 | 0 |
62,770 | 3.72691 | 1.24298 | 1.20325 | 3.8401 | 64.25 | -0.248 | 0.0451 | 0.2931 | 1,055.6785 | 0.123835 | -475.047596 | -475.039463 | -475.038519 | -475.08005 | 30.976 | CC1(O)C2NC(=O)OC12 | CC1(O)C2NC(=O)OC21 | false | CC1CC2C(C1)C2(C)C | O=C1NC2CC2O1 | 129.115 | 27.8165 | -0.772 | 3 | 2 |
73,909 | 2.30111 | 1.46232 | 0.89957 | 6.0342 | 75.03 | -0.2031 | -0.0543 | 0.1488 | 1,202.5679 | 0.112609 | -454.007803 | -453.999406 | -453.998462 | -454.040831 | 31.191 | NC1=C(NC(=O)C1)C=O | NC1=C(C=O)NC(=O)C1 | false | CCC1CC(C)CC1C | O=C1CC=CN1 | 126.115 | 30.0371 | -1.1245 | 3 | 2 |
71,053 | 2.3983 | 2.12262 | 1.32682 | 1.7474 | 82.76 | -0.2066 | -0.0297 | 0.1768 | 988.2739 | 0.158221 | -385.790081 | -385.782133 | -385.781189 | -385.821674 | 32.467 | CC12CC=C3CC1(O)C23 | CC12CC=C3CC1(O)C32 | false | CC12CCC3CC1(C)C32 | C1=C2CC3C(C1)C23 | 122.167 | 33.8638 | 1.0874 | 1 | 1 |
132,959 | 2.41517 | 1.94117 | 1.08355 | 0.9976 | 66.58 | -0.2474 | -0.0465 | 0.2009 | 1,010.949 | 0.101871 | -478.04529 | -478.037807 | -478.036863 | -478.077639 | 27.34 | CN1C(=O)C=CN=C1F | Cn1c(F)nccc1=O | false | CC1CCCC(C)C1C | O=c1ccnc[nH]1 | 128.106 | 29.436 | -0.0806 | 3 | 0 |
130,890 | 3.28845 | 1.52787 | 1.04319 | 4.0505 | 62.26 | -0.2712 | -0.1452 | 0.126 | 1,011.0925 | 0.06456 | -488.668283 | -488.661062 | -488.660118 | -488.701049 | 25.096 | O=CC1=NC=NOC1=O | O=Cc1ncnoc1=O | false | CCC1CCCCC1C | O=c1cncno1 | 126.071 | 25.9555 | -0.7577 | 5 | 0 |
32,946 | 3.91437 | 0.87905 | 0.73887 | 1.7759 | 85.85 | -0.1892 | 0.0415 | 0.2307 | 1,579.166 | 0.170744 | -403.182266 | -403.172609 | -403.171665 | -403.217606 | 34.526 | COCC1=CC=C(C)N1 | COCc1ccc(C)[nH]1 | false | CCCC1CCC(C)C1 | c1cc[nH]c1 | 125.171 | 36.2427 | 1.46952 | 1 | 1 |
5,992 | 3.95255 | 0.99043 | 0.96209 | 1.2506 | 81.79 | -0.2591 | 0.0642 | 0.3233 | 1,396.2616 | 0.220642 | -351.422873 | -351.4121 | -351.411156 | -351.458097 | 39.676 | CCCC(C)(O)CC | CCCC(C)(O)CC | true | CCCC(C)(C)CC | 116.204 | 35.8228 | 1.9475 | 1 | 1 | |
13,318 | 5.16961 | 1.29803 | 1.14966 | 4.4508 | 61.25 | -0.2745 | 0.0309 | 0.3053 | 1,008.3247 | 0.119817 | -399.808727 | -399.801288 | -399.800344 | -399.841472 | 25.92 | N#CCC1COCO1 | N#CCC1COCO1 | true | CCCC1CCCC1 | C1COCO1 | 113.116 | 25.922 | 0.27298 | 3 | 0 |
10,407 | 2.53162 | 1.89738 | 1.34691 | 1.49 | 73.18 | -0.2518 | 0.0404 | 0.2922 | 983.5362 | 0.15206 | -347.750542 | -347.741927 | -347.740982 | -347.7836 | 31.605 | CCC1(COC1)C#C | C#CC1(CC)COC1 | false | CCC1(CC)CCC1 | C1COC1 | 110.156 | 32.376 | 1.0462 | 1 | 0 |
4,108 | 2.9404 | 1.8522 | 1.19536 | 1.1276 | 67.37 | -0.2483 | 0.0035 | 0.2518 | 991.4155 | 0.141808 | -400.964629 | -400.956594 | -400.95565 | -400.997039 | 29.593 | CC1COCC1=NO | CC1COCC1=NO | true | CCC1CCCC1C | N=C1CCOC1 | 115.132 | 29.2045 | 0.4829 | 3 | 1 |
104,366 | 1.98296 | 1.58635 | 1.49523 | 2.7223 | 70.59 | -0.2686 | 0.005 | 0.2736 | 1,065.0057 | 0.157923 | -460.214292 | -460.20503 | -460.204086 | -460.248351 | 33.625 | CCC1(C)OCOC1=O | CCC1(C)OCOC1=O | true | CCC1(C)CCCC1C | O=C1COCO1 | 130.143 | 30.74 | 0.686 | 3 | 0 |
38,459 | 3.80975 | 1.28349 | 1.17054 | 1.4736 | 81.4 | -0.2277 | 0.0786 | 0.3063 | 1,139.764 | 0.184052 | -387.067036 | -387.059249 | -387.058305 | -387.099774 | 31.307 | C1C2OC3(CCCC3)C12 | C1CCC2(C1)OC1CC12 | false | C1CCC2(C1)CC1CC12 | C1CCC2(C1)OC1CC12 | 124.183 | 34.179 | 1.7179 | 1 | 0 |
117,620 | 2.30752 | 1.27611 | 1.05608 | 6.1548 | 66.01 | -0.3143 | -0.0217 | 0.2926 | 1,163.428 | 0.110762 | -453.948233 | -453.938891 | -453.937947 | -453.982632 | 33.233 | OCCC(O)(C#N)C#N | N#CC(O)(C#N)CCO | false | CCCC(C)(CC)CC | 126.115 | 27.8786 | -0.85294 | 4 | 2 | |
58,485 | 2.22169 | 1.29835 | 1.06592 | 3.2537 | 79.96 | -0.2656 | 0.0295 | 0.2951 | 1,235.6989 | 0.168804 | -403.159665 | -403.149708 | -403.148764 | -403.194174 | 37.144 | CC(C)C1(O)CC1C#N | CC(C)C1(O)CC1C#N | true | CCC1CC1(C)C(C)C | C1CC1 | 125.171 | 33.5078 | 0.91698 | 2 | 1 |
111,272 | 3.07001 | 1.26157 | 0.98885 | 2.8157 | 69.34 | -0.2488 | -0.0268 | 0.222 | 1,176.6826 | 0.13462 | -458.938599 | -458.929828 | -458.928884 | -458.972299 | 32.531 | OCC1C2CC2(O)C1=O | O=C1C(CO)C2CC12O | false | CCC1C(C)C2(C)CC12 | O=C1CC2CC12 | 128.127 | 28.6396 | -1.0714 | 3 | 2 |
14,970 | 4.39278 | 1.36872 | 1.08826 | 2.438 | 70.52 | -0.2314 | 0.0304 | 0.2618 | 1,078.3369 | 0.154406 | -384.938736 | -384.93074 | -384.929796 | -384.971284 | 29.422 | OCC1=CCOCC1 | OCC1=CCOCC1 | true | CCC1CCCCC1 | C1=CCOCC1 | 114.144 | 30.6048 | 0.3254 | 2 | 1 |
128,693 | 2.76255 | 1.2445 | 0.8673 | 0.7536 | 71.48 | -0.2094 | 0.0369 | 0.2462 | 1,293.9155 | 0.136255 | -455.147852 | -455.138609 | -455.137665 | -455.182986 | 32.367 | COC1=NNC=C1CO | COc1n[nH]cc1CO | false | CCC1CCCC1CC | c1cn[nH]c1 | 128.131 | 31.0625 | -0.0894 | 3 | 2 |
45,077 | 2.43269 | 1.77414 | 1.17081 | 6.2889 | 68.98 | -0.2621 | -0.0005 | 0.2616 | 1,013.268 | 0.114576 | -416.846598 | -416.839205 | -416.83826 | -416.878792 | 28.054 | O=C1NC2CC2C1C#N | N#CC1C(=O)NC2CC21 | false | CCC1C(C)CC2CC21 | O=C1CC2CC2N1 | 122.127 | 29.1407 | -0.35552 | 2 | 1 |
86,640 | 2.28016 | 1.39369 | 0.96711 | 4.0359 | 73.34 | -0.2467 | -0.0259 | 0.2208 | 1,229.5495 | 0.147596 | -439.150593 | -439.141787 | -439.140843 | -439.184852 | 32.045 | CC1CC(C=O)C(=O)N1 | CC1CC(C=O)C(=O)N1 | true | CCC1CC(C)CC1C | O=C1CCCN1 | 127.143 | 31.7757 | -0.2901 | 2 | 1 |
64,477 | 2.41519 | 1.34429 | 1.1262 | 1.154 | 88.2 | -0.2421 | 0.0737 | 0.3158 | 1,260.2268 | 0.230175 | -389.504072 | -389.494495 | -389.493551 | -389.538007 | 37.699 | CC1(C)CCCCOC1 | CC1(C)CCCCOC1 | true | CC1(C)CCCCCC1 | C1CCCOCC1 | 128.215 | 38.451 | 2.2131 | 1 | 0 |
61,710 | 2.27214 | 1.29198 | 1.18125 | 2.4688 | 69.83 | -0.2601 | -0.0641 | 0.196 | 1,137.4837 | 0.130371 | -458.988485 | -458.978347 | -458.977403 | -459.024541 | 34.463 | CC(CC=O)(C=O)C=O | CC(C=O)(C=O)CC=O | false | CCCC(C)(CC)CC | 128.127 | 30.916 | -0.0205 | 3 | 0 | |
7,977 | 3.26503 | 1.78153 | 1.30231 | 1.3529 | 72.46 | -0.2373 | 0.0319 | 0.2692 | 1,004.7005 | 0.165035 | -365.102307 | -365.093699 | -365.092755 | -365.135536 | 31.534 | CC1OC(C)=NC1C | CC1=NC(C)C(C)O1 | false | CC1CC(C)C(C)C1 | C1=NCCO1 | 113.16 | 33.118 | 1.212 | 2 | 0 |
8,928 | 3.68194 | 1.19812 | 1.06753 | 2.7404 | 64.75 | -0.256 | 0.0113 | 0.2674 | 1,119.2391 | 0.142537 | -397.169528 | -397.160373 | -397.159429 | -397.203361 | 32.962 | NC(CO)C(N)C#N | N#CC(N)C(N)CO | false | CCC(C)C(C)CC | 115.136 | 28.6496 | -1.84312 | 4 | 3 | |
82,609 | 2.31471 | 1.73861 | 1.37386 | 1.5189 | 81.54 | -0.2295 | 0.0683 | 0.2978 | 1,052.0171 | 0.183893 | -387.051412 | -387.043052 | -387.042108 | -387.084274 | 33.11 | CC1C2CC3C(O)C3C12 | CC1C2CC3C(O)C3C12 | true | CC1C2CC3C(C)C3C12 | C1C2CC2C2CC12 | 124.183 | 33.7478 | 0.8791 | 1 | 1 |
12,078 | 3.52683 | 1.75818 | 1.55915 | 2.7186 | 67.33 | -0.2484 | 0.0823 | 0.3308 | 902.7842 | 0.151676 | -384.887522 | -384.879441 | -384.878497 | -384.919657 | 30.4 | COC1(C)CC2OC12 | COC1(C)CC2OC21 | false | CCC1(C)CC2CC21 | C1CC2OC12 | 114.144 | 28.692 | 0.5626 | 2 | 0 |
36,075 | 3.68344 | 1.20377 | 1.10697 | 1.9264 | 76.86 | -0.2304 | 0.0506 | 0.281 | 1,134.2555 | 0.135116 | -384.582195 | -384.574464 | -384.573519 | -384.614891 | 29.983 | C#CCC12C3CC1OC23 | C#CCC12C3CC1C2O3 | false | CCCC12C3CC1C2C3 | C1C2OC3C1C23 | 120.151 | 32.651 | 0.797 | 1 | 0 |
15,900 | 2.84387 | 1.8601 | 1.2831 | 4.3156 | 61.26 | -0.2492 | -0.0299 | 0.2193 | 943.9613 | 0.129025 | -420.87109 | -420.8629 | -420.861956 | -420.904006 | 29.841 | OCC1C(O)CC1=O | O=C1CC(O)C1CO | false | CCC1C(C)CC1C | O=C1CCC1 | 116.116 | 26.2066 | -1.0714 | 3 | 2 |
103,943 | 3.0521 | 1.11503 | 1.00105 | 1.4475 | 86.32 | -0.2214 | 0.0814 | 0.3028 | 1,342.0528 | 0.203763 | -388.274299 | -388.264573 | -388.263629 | -388.308801 | 37.559 | CCC1(C)CC2(CC2)O1 | CCC1(C)CC2(CC2)O1 | true | CCC1(C)CC2(CC2)C1 | C1CC2(CC2)O1 | 126.199 | 36.363 | 2.108 | 1 | 0 |
75,508 | 2.23193 | 1.77719 | 1.08386 | 1.7535 | 84.03 | -0.2333 | 0.0229 | 0.2562 | 1,157.679 | 0.184364 | -387.095184 | -387.086975 | -387.086031 | -387.1279 | 32.032 | CC1=CCCC2OCC12 | CC1=CCCC2OCC12 | true | CC1CCCC2CCC12 | C1=CC2COC2CC1 | 124.183 | 36.221 | 1.7415 | 1 | 0 |
94,427 | 2.69997 | 1.4449 | 1.20923 | 3.4226 | 64.6 | -0.2465 | -0.0047 | 0.2418 | 1,048.4928 | 0.124846 | -475.011834 | -475.003824 | -475.002879 | -475.044821 | 29.548 | OC1CNC11COC1=O | O=C1OCC12NCC2O | false | CC1CCC12CCC2C | O=C1OCC12CCN2 | 129.115 | 27.6995 | -1.7539 | 4 | 2 |
27,273 | 3.25361 | 1.48875 | 1.03545 | 2.2912 | 71.57 | -0.1864 | 0.0492 | 0.2357 | 1,086.2003 | 0.12609 | -437.904227 | -437.896293 | -437.895349 | -437.937007 | 29.367 | OC1=C2COCC2=CN1 | Oc1[nH]cc2c1COC2 | false | CC1CCC2CCCC12 | c1[nH]cc2c1COC2 | 125.127 | 30.9505 | 0.7505 | 2 | 2 |
6,899 | 2.76963 | 1.52062 | 1.34081 | 0.9749 | 79.39 | -0.2326 | 0.0826 | 0.3152 | 1,098.1422 | 0.197364 | -350.190229 | -350.180095 | -350.179151 | -350.224456 | 36.737 | COC1C(C)C1(C)C | COC1C(C)C1(C)C | true | CCC1C(C)C1(C)C | C1CC1 | 114.188 | 33.742 | 1.6773 | 1 | 0 |
53,692 | 4.77752 | 0.5186 | 0.48527 | 0.7066 | 93.03 | -0.2418 | 0.0424 | 0.2842 | 2,357.0417 | 0.201709 | -388.2653 | -388.253362 | -388.252418 | -388.30501 | 40.559 | CC#CCOCC(C)C | CC#CCOCC(C)C | true | CCCCCCC(C)C | 126.199 | 39.107 | 1.6823 | 1 | 0 | |
61,360 | 3.49145 | 0.80335 | 0.77404 | 1.3399 | 74.55 | -0.2518 | -0.0541 | 0.1977 | 1,485.0153 | 0.122049 | -434.088153 | -434.078173 | -434.077229 | -434.124847 | 33.852 | CC(NC(=N)C#N)C=O | CC(C=O)NC(=N)C#N | false | CCC(C)CC(C)CC | 125.131 | 32.0014 | -0.33575 | 3 | 2 | |
112,692 | 2.48951 | 1.27873 | 1.07917 | 3.0789 | 68.29 | -0.2391 | 0.0199 | 0.259 | 1,173.5975 | 0.148681 | -476.259473 | -476.250623 | -476.249679 | -476.29333 | 32.796 | OCC1CC(O)C(=O)N1 | O=C1NC(CO)CC1O | false | CCC1CC(C)C(C)C1 | O=C1CCCN1 | 131.131 | 29.6403 | -1.7719 | 3 | 3 |
125,947 | 2.86832 | 1.59092 | 1.07595 | 2.6894 | 81.33 | -0.22 | 0.0275 | 0.2474 | 1,124.5907 | 0.163316 | -382.105046 | -382.097392 | -382.096448 | -382.137141 | 29.914 | CC1CCC2=C1NN=C2 | CC1CCc2cn[nH]c21 | false | CC1CCC2CCCC12 | c1n[nH]c2c1CCC2 | 122.171 | 35.3237 | 1.4594 | 1 | 1 |
76,997 | 2.88492 | 1.27473 | 0.98241 | 2.846 | 80.91 | -0.2417 | -0.0518 | 0.1899 | 1,199.1832 | 0.134777 | -384.694406 | -384.685769 | -384.684825 | -384.72798 | 32.294 | CC1C(C=CC1=O)C#C | C#CC1C=CC(=O)C1C | false | CCC1CCC(C)C1C | O=C1C=CCC1 | 120.151 | 35.634 | 1.0108 | 1 | 0 |
100,707 | 2.63069 | 1.00586 | 0.84405 | 4.1218 | 75.54 | -0.2348 | -0.0037 | 0.2312 | 1,439.1691 | 0.178952 | -461.380056 | -461.368986 | -461.368042 | -461.416497 | 39.415 | CC(C(O)CO)C(C)=O | CC(=O)C(C)C(O)CO | false | CCC(C)C(C)C(C)C | 132.159 | 32.9376 | -0.4353 | 3 | 2 | |
46,449 | 3.6029 | 1.21055 | 1.10416 | 2.088 | 70.84 | -0.2392 | -0.0423 | 0.197 | 1,090.3849 | 0.11374 | -416.818338 | -416.810782 | -416.809838 | -416.850602 | 28.596 | O=C1CNC2(CC12)C#N | N#CC12CC1C(=O)CN2 | false | CCC12CCC(C)C1C2 | O=C1CNC2CC12 | 122.127 | 29.4607 | -0.55902 | 3 | 1 |
56,796 | 3.07134 | 1.04775 | 0.9648 | 4.2052 | 75.4 | -0.2468 | -0.0153 | 0.2315 | 1,268.4176 | 0.136603 | -418.0054 | -417.996522 | -417.995578 | -418.039852 | 31.458 | NC(C#N)C1=CCOC1 | N#CC(N)C1=CCOC1 | false | CCC(C)C1CCCC1 | C1=CCOC1 | 124.143 | 32.4904 | -0.20612 | 3 | 1 |
5,305 | 4.32967 | 1.39381 | 1.36936 | 3.3226 | 73.63 | -0.214 | 0.0375 | 0.2515 | 1,006.5624 | 0.155191 | -344.036044 | -344.02795 | -344.027006 | -344.069566 | 29.827 | CC(C)C1=NC=CN1 | CC(C)c1ncc[nH]1 | false | CC(C)C1CCCC1 | c1c[nH]cn1 | 110.16 | 32.6767 | 1.5331 | 1 | 1 |
63,804 | 2.96597 | 1.64089 | 1.46933 | 2.9243 | 76.64 | -0.2276 | 0.0672 | 0.2948 | 986.9533 | 0.172037 | -403.118491 | -403.110708 | -403.109764 | -403.150095 | 31.942 | CC1(O)CC2C3CC1N23 | CC1(O)CC2C3CC1N32 | false | CC1(C)CC2C3CC1C32 | C1CC2C3CC1N23 | 125.171 | 33.0608 | -0.0338 | 2 | 1 |
87,411 | 3.38554 | 1.41717 | 1.34081 | 1.5999 | 82.65 | -0.2207 | 0.0912 | 0.3118 | 1,060.3154 | 0.171511 | -365.91928 | -365.911651 | -365.910707 | -365.951066 | 31.008 | CC1CC11C2C3CN1C23 | CC1CC12C1C3CN2C31 | false | CC1CC12C1CC3C1C32 | C1C2C3C2C2(CC2)N13 | 121.183 | 33.986 | 0.7088 | 1 | 0 |
102,256 | 2.55661 | 1.05678 | 0.77738 | 6.0206 | 75.34 | -0.2515 | 0.0135 | 0.265 | 1,423.7355 | 0.14625 | -439.080809 | -439.071178 | -439.070234 | -439.115746 | 34.73 | C[NH2+]C(CC([O-])=O)C#C | C#CC(CC(=O)[O-])[NH2+]C | false | CCC(CC)CC(C)C | 127.143 | 30.0944 | -2.6786 | 2 | 1 | |
48,831 | 2.59923 | 1.65102 | 1.185 | 4.6653 | 66.53 | -0.2482 | -0.0472 | 0.201 | 1,023.0683 | 0.111223 | -457.777108 | -457.769293 | -457.768349 | -457.809858 | 28.544 | O=CC12OC1CCC2=O | O=CC12OC1CCC2=O | true | CCC12CC1CCC2C | O=C1CCC2OC12 | 126.111 | 27.909 | -0.3142 | 3 | 0 |
73,290 | 2.78483 | 1.80387 | 1.29008 | 1.4097 | 81.99 | -0.251 | 0.0784 | 0.3294 | 1,036.2259 | 0.183557 | -387.063373 | -387.055462 | -387.054518 | -387.09495 | 32.917 | CC12CCC3(O)C1CC23 | CC12CCC3(O)C1CC23 | true | CC12CCC3(C)C1CC23 | C1CC2C3CC2C13 | 124.183 | 33.8878 | 1.1673 | 1 | 1 |
51,469 | 2.82899 | 1.16353 | 1.05611 | 2.6489 | 81.94 | -0.2426 | -0.0171 | 0.2255 | 1,242.9784 | 0.183514 | -387.100214 | -387.091446 | -387.090502 | -387.135426 | 32.383 | O=CCC1C2CCCC12 | O=CCC1C2CCCC12 | true | CCCC1C2CCCC12 | C1CC2CC2C1 | 124.183 | 35.002 | 1.6215 | 1 | 0 |
11,378 | 3.71758 | 1.48752 | 1.20799 | 1.4885 | 72.52 | -0.238 | 0.0319 | 0.2699 | 1,073.7682 | 0.165705 | -365.100142 | -365.091595 | -365.090651 | -365.133991 | 30.644 | CCC1=NCC(C)O1 | CCC1=NCC(C)O1 | true | CCC1CCC(C)C1 | C1=NCCO1 | 113.16 | 33.14 | 1.2136 | 2 | 0 |
61,210 | 1.8265 | 1.34984 | 0.94042 | 6.2233 | 77.09 | -0.2545 | 0.0173 | 0.2717 | 1,308.7946 | 0.157652 | -419.249403 | -419.239132 | -419.238188 | -419.285737 | 35.608 | CC(CC#N)N(C)C=O | CC(CC#N)N(C)C=O | true | CCCC(C)C(C)CC | 126.159 | 33.519 | 0.37678 | 2 | 0 | |
72,538 | 2.47225 | 1.59898 | 1.57904 | 1.499 | 83.48 | -0.2323 | 0.0687 | 0.301 | 1,044.5625 | 0.209076 | -388.321263 | -388.313125 | -388.312181 | -388.35366 | 33.071 | CC12CCC(CC1)OC2 | CC12CCC(CC1)OC2 | true | CC12CCC(CC1)CC2 | C1CC2CCC1CO2 | 126.199 | 36.315 | 1.9655 | 1 | 0 |
55,746 | 3.94311 | 1.03979 | 0.95413 | 3.4617 | 79.91 | -0.2444 | 0.0325 | 0.2769 | 1,292.0314 | 0.171245 | -403.138883 | -403.12998 | -403.129036 | -403.174389 | 33.315 | NC(=O)CC12CC(C1)C2 | NC(=O)CC12CC(C1)C2 | true | CC(C)CC12CC(C1)C2 | C1C2CC1C2 | 125.171 | 33.5854 | 0.6619 | 1 | 1 |
107,184 | 3.30521 | 1.17114 | 1.02077 | 2.9201 | 79.67 | -0.2083 | 0.0587 | 0.267 | 1,268.4803 | 0.168432 | -403.045377 | -403.036531 | -403.035587 | -403.078798 | 33.976 | CCC12OC1C1C2N1C | CCC12OC1C1C2N1C | true | CCC12CC1C1C(C)C12 | N1C2C1C1OC21 | 125.171 | 33.234 | 0.2302 | 2 | 0 |
123,316 | 6.72808 | 0.90767 | 0.79977 | 1.8518 | 79.56 | -0.2567 | -0.0541 | 0.2026 | 1,299.2777 | 0.078914 | -394.531079 | -394.523646 | -394.522702 | -394.56319 | 27.294 | C#CC1=NNC(=C1)C#N | C#Cc1cc(C#N)[nH]n1 | false | CCC1CCC(CC)C1 | c1cn[nH]c1 | 117.111 | 31.2377 | 0.26268 | 2 | 1 |
110,215 | 2.04309 | 1.26745 | 1.176 | 0.2201 | 93.71 | -0.2309 | 0.0842 | 0.3151 | 1,322.9348 | 0.227809 | -352.347195 | -352.336852 | -352.335908 | -352.38197 | 39.396 | CCC1C2(C)CCC12C | CCC1C2(C)CCC12C | true | CCC1C2(C)CCC12C | C1CC2CC12 | 124.227 | 39.229 | 2.8326 | 0 | 0 |
74,993 | 3.30112 | 1.23957 | 0.99602 | 0.2559 | 92.44 | -0.2228 | 0.0331 | 0.2559 | 1,285.7436 | 0.208213 | -351.173832 | -351.165464 | -351.164519 | -351.206466 | 33.663 | CC1=CC2CCC2CC1 | CC1=CC2CCC2CC1 | true | CC1CCC2CCC2C1 | C1=CC2CCC2CC1 | 122.211 | 39.205 | 2.7527 | 0 | 0 |
20,546 | 4.4468 | 1.35687 | 1.34369 | 0.5254 | 69.2 | -0.2574 | 0.0006 | 0.258 | 1,000.8932 | 0.143954 | -360.059737 | -360.051881 | -360.050937 | -360.092834 | 28.425 | CC(C)C1=NNN=C1 | CC(C)c1cn[nH]n1 | false | CC(C)C1CCCC1 | c1cn[nH]n1 | 111.148 | 30.4717 | 0.9281 | 2 | 1 |
92,611 | 3.7829 | 1.18639 | 0.99175 | 1.3702 | 85.22 | -0.2358 | 0.0177 | 0.2535 | 1,260.8453 | 0.184431 | -387.109024 | -387.10083 | -387.099886 | -387.142 | 31.823 | CC1CC2OCCC2=C1 | CC1C=C2CCOC2C1 | false | CC1CC2CCCC2C1 | C1=C2CCOC2CC1 | 124.183 | 36.221 | 1.7415 | 1 | 0 |
21,402 | 7.21548 | 1.39178 | 1.16673 | 1.8013 | 57.47 | -0.2568 | -0.08 | 0.1768 | 905.9751 | 0.06132 | -409.631512 | -409.62507 | -409.624126 | -409.662279 | 23.081 | N=C1NC(=NO1)C#N | N#Cc1noc(=N)[nH]1 | false | CCC1CCC(C)C1 | N=c1[nH]cno1 | 110.076 | 21.4234 | -0.64615 | 4 | 2 |
49,822 | 2.54241 | 1.46143 | 1.0559 | 0.7091 | 71.57 | -0.2603 | -0.0467 | 0.2137 | 1,119.8762 | 0.122796 | -437.873626 | -437.865293 | -437.864349 | -437.907308 | 30.189 | N=C1OC(C=O)C11CC1 | N=C1OC(C=O)C12CC2 | false | CCC1CC(C)C12CC2 | N=C1OCC12CC2 | 125.127 | 30.3307 | 0.34157 | 3 | 1 |
131,504 | 4.60826 | 1.19316 | 0.97871 | 3.3632 | 70.66 | -0.2412 | -0.0084 | 0.2328 | 1,141.9867 | 0.126394 | -437.8795 | -437.872311 | -437.871367 | -437.911395 | 27.717 | OC1CC2=C(C1)C=NO2 | OC1Cc2cnoc2C1 | false | CC1CC2CCCC2C1 | c1noc2c1CCC2 | 125.127 | 29.9178 | 0.1341 | 3 | 1 |
108,300 | 2.7933 | 1.43248 | 1.0997 | 2.0495 | 66.39 | -0.2658 | -0.003 | 0.2628 | 1,090.8771 | 0.12399 | -474.979309 | -474.971321 | -474.970376 | -475.012257 | 29.667 | OCC12COC1C(=N)O2 | N=C1OC2(CO)COC12 | false | CCC12CCC1C(C)C2 | N=C1OC2COC12 | 129.115 | 28.3685 | -0.87623 | 4 | 2 |
49,159 | 4.33575 | 1.27834 | 1.11333 | 3.6157 | 77.32 | -0.2324 | -0.0721 | 0.1603 | 1,074.5055 | 0.125698 | -400.675878 | -400.669202 | -400.668258 | -400.707141 | 26.347 | O=CC1=CC2C3CN2C13 | O=CC1=CC2C3CN2C13 | true | CCC1CC2C3CC2C13 | C1=CC2C3CN2C13 | 121.139 | 31.919 | -0.1921 | 2 | 0 |
33,405 | 2.45834 | 1.27178 | 0.9274 | 2.7661 | 77.34 | -0.2455 | 0.0348 | 0.2802 | 1,269.0805 | 0.146339 | -401.854743 | -401.845778 | -401.844834 | -401.889047 | 32.873 | C#CC(C1CN1)C1CO1 | C#CC(C1CN1)C1CO1 | true | CCC(C1CC1)C1CC1 | C1NC1CC1CO1 | 123.155 | 33.8537 | -0.3936 | 2 | 1 |
25,352 | 6.98642 | 0.87028 | 0.77388 | 1.7789 | 85.77 | -0.2262 | -0.0534 | 0.1728 | 1,366.2885 | 0.101412 | -399.577595 | -399.569808 | -399.568864 | -399.610003 | 29.079 | O=CC1=CC(=CN1)C#C | C#Cc1c[nH]c(C=O)c1 | false | CCC1CCC(CC)C1 | c1cc[nH]c1 | 119.123 | 34.1152 | 0.8085 | 1 | 1 |
86,521 | 3.84872 | 0.92715 | 0.82655 | 3.3422 | 76.02 | -0.2341 | -0.0889 | 0.1452 | 1,386.8428 | 0.134781 | -417.996733 | -417.98767 | -417.986726 | -418.031796 | 31.702 | CN1CC(C1)C(=O)C#N | CN1CC(C(=O)C#N)C1 | false | CCC(C)C1CC(C)C1 | C1CNC1 | 124.143 | 31.607 | -0.35932 | 3 | 0 |
127,932 | 3.33607 | 1.29458 | 0.94473 | 1.7605 | 73.52 | -0.1886 | 0.0483 | 0.2369 | 1,211.8149 | 0.136083 | -451.335803 | -451.326405 | -451.325461 | -451.370552 | 33.001 | CN=C1NN=C(O)N1C | CN=c1[nH]nc(O)n1C | false | CCC1CCC(C)C1C | N=c1[nH]cn[nH]1 | 128.135 | 30.7105 | -1.0157 | 4 | 2 |
40,897 | 3.98101 | 1.30506 | 1.28157 | 1.7057 | 67.79 | -0.2443 | 0.0062 | 0.2505 | 1,008.6594 | 0.125804 | -437.843717 | -437.836749 | -437.835805 | -437.87552 | 26.353 | C1OCC11C2OC=NC12 | C1=NC2C(O1)C21COC1 | false | C1CC2C(C1)C21CCC1 | C1=NC2C(O1)C21COC1 | 125.127 | 30.405 | -0.1877 | 3 | 0 |
26,565 | 2.38432 | 1.90582 | 1.06498 | 3.9143 | 72.47 | -0.2013 | -0.013 | 0.1882 | 1,046.6416 | 0.115809 | -450.16754 | -450.159616 | -450.158672 | -450.200033 | 29.809 | NC1=C(O)NC=NC1=N | N=c1nc[nH]c(O)c1N | false | CC1CCCC(C)C1C | N=c1cc[nH]cn1 | 126.119 | 30.5196 | -0.82303 | 4 | 4 |
36,550 | 3.84765 | 0.76103 | 0.66324 | 2.0692 | 76.8 | -0.2653 | 0.0022 | 0.2675 | 1,652.767 | 0.134481 | -417.993253 | -417.984015 | -417.98307 | -418.028953 | 32.173 | N#CCN=COC1CC1 | N#CCN=COC1CC1 | true | CCCCCCC1CC1 | C1CC1 | 124.143 | 33.079 | 0.71728 | 3 | 0 |
45,555 | 3.07842 | 1.29995 | 1.11094 | 2.97 | 81.02 | -0.234 | -0.0131 | 0.2209 | 1,169.5137 | 0.185492 | -387.145654 | -387.137873 | -387.136929 | -387.178802 | 30.856 | O=C1CC2CCCC2C1 | O=C1CC2CCCC2C1 | true | CC1CC2CCCC2C1 | O=C1CC2CCCC2C1 | 124.183 | 35.072 | 1.7656 | 1 | 0 |
57,113 | 2.97088 | 1.0745 | 0.83276 | 3.5656 | 78.81 | -0.296 | 0.0129 | 0.3089 | 1,378.8266 | 0.17185 | -403.175503 | -403.166176 | -403.165232 | -403.211257 | 33.749 | OC(C#N)C1CCCC1 | N#CC(O)C1CCCC1 | false | CCC(C)C1CCCC1 | C1CCCC1 | 125.171 | 33.5778 | 1.06108 | 2 | 1 |
64,874 | 3.47292 | 0.96702 | 0.8948 | 3.7859 | 75.75 | -0.2593 | 0.0079 | 0.2672 | 1,320.5552 | 0.135374 | -418.031757 | -418.02266 | -418.021716 | -418.066812 | 31.874 | CC1(CN(C1)C=O)C#N | CC1(C#N)CN(C=O)C1 | false | CCC1CC(C)(CC)C1 | C1CNC1 | 124.143 | 31.357 | -0.01172 | 2 | 0 |
60,061 | 2.86049 | 1.04979 | 0.91051 | 0.9984 | 89.47 | -0.2363 | 0.078 | 0.3143 | 1,453.2126 | 0.226497 | -389.489114 | -389.478522 | -389.477578 | -389.524663 | 40.233 | CC(C)OC1(C)CCC1 | CC(C)OC1(C)CCC1 | true | CC(C)CC1(C)CCC1 | C1CCC1 | 128.215 | 38.477 | 2.354 | 1 | 0 |
121,771 | 2.78735 | 0.75363 | 0.61718 | 3.7635 | 86.08 | -0.2835 | 0.0148 | 0.2983 | 1,819.5128 | 0.168416 | -365.99919 | -365.988565 | -365.987621 | -366.035832 | 37.419 | CCCCC(C#C)C#N | C#CC(C#N)CCCC | false | CCCCC(CC)CC | 121.183 | 37.461 | 1.94958 | 1 | 0 | |
7,540 | 4.78621 | 0.99493 | 0.95082 | 0.5147 | 71.65 | -0.2503 | 0.0676 | 0.3179 | 1,294.9376 | 0.174775 | -386.12183 | -386.112174 | -386.11123 | -386.156063 | 35.23 | CC1CC1(O)CCO | CC1CC1(O)CCO | true | CCCC1(C)CC1C | C1CC1 | 116.16 | 30.4336 | 0.1397 | 2 | 2 |
6,013 | 2.70875 | 1.6201 | 1.55048 | 3.4716 | 64.93 | -0.2449 | -0.0291 | 0.2158 | 941.7793 | 0.139197 | -401.049564 | -401.04005 | -401.039106 | -401.083991 | 33.672 | CC(C)(C=O)C(N)=O | CC(C)(C=O)C(N)=O | true | CCC(C)(C)C(C)C | 115.132 | 29.0394 | -0.3032 | 2 | 1 | |
123,912 | 3.5748 | 1.59875 | 1.15317 | 6.2156 | 74.3 | -0.2044 | 0.0215 | 0.2259 | 1,025.2982 | 0.140571 | -414.19524 | -414.188131 | -414.187186 | -414.226905 | 27.539 | C1CNC2=CN=NN2C1 | c1nnn2c1NCCC2 | false | C1CCC2CCCC2C1 | c1nnn2c1NCCC2 | 124.147 | 33.1287 | 0.0937 | 4 | 1 |
108,640 | 2.68662 | 1.3778 | 0.98981 | 2.4207 | 82.29 | -0.208 | 0.0225 | 0.2305 | 1,225.2137 | 0.17074 | -403.12584 | -403.116791 | -403.115847 | -403.159874 | 33.762 | CC1=C(CO)C2CN2C1 | CC1=C(CO)C2CN2C1 | true | CCC1C(C)CC2CC21 | C1=CC2CN2C1 | 125.171 | 35.1468 | -0.007 | 2 | 1 |
120,298 | 3.37172 | 0.90542 | 0.83326 | 2.7881 | 79.24 | -0.2292 | 0.0783 | 0.3075 | 1,469.4971 | 0.181186 | -424.180721 | -424.17113 | -424.170186 | -424.215507 | 35.376 | CC12OCC1C2CCO | CC12OCC1C2CCO | true | CCCC1C2CCC12C | C1OC2CC12 | 128.171 | 33.0398 | 0.4037 | 2 | 1 |
112,364 | 2.38016 | 1.36683 | 0.90698 | 1.378 | 75.07 | -0.2507 | 0.0064 | 0.2571 | 1,271.7569 | 0.149091 | -435.340909 | -435.332061 | -435.331117 | -435.374845 | 32.727 | CCC1NC(=O)NC1=N | CCC1NC(=O)NC1=N | true | CCC1CC(C)CC1C | N=C1CNC(=O)N1 | 127.147 | 33.4731 | 0.05507 | 2 | 3 |
107,565 | 2.71665 | 1.37446 | 1.2228 | 2.1454 | 78.51 | -0.2412 | 0.0291 | 0.2703 | 1,132.4411 | 0.172075 | -403.150202 | -403.141782 | -403.140837 | -403.183379 | 32.217 | CCC12CC1OC=NC2 | CCC12CN=COC1C2 | false | CCC12CCCCC1C2 | C1=NCC2CC2O1 | 125.171 | 35.573 | 1.2136 | 2 | 0 |
114,871 | 4.11079 | 1.01455 | 0.90882 | 1.9599 | 78.48 | -0.2391 | 0.0729 | 0.312 | 1,343.7585 | 0.183537 | -424.2073 | -424.198745 | -424.197801 | -424.241182 | 32.048 | COC1CC2COC2C1 | COC1CC2COC2C1 | true | CCC1CC2CCC2C1 | C1CC2COC2C1 | 128.171 | 33.261 | 0.8102 | 2 | 0 |
14,618 | 6.64531 | 0.69944 | 0.68583 | 3.4309 | 72.4 | -0.2539 | 0.0274 | 0.2813 | 1,602.263 | 0.140606 | -363.8574 | -363.84812 | -363.847175 | -363.893052 | 31.922 | O=CNCCCC#C | C#CCCCNC=O | false | CCCCCCCC | 111.144 | 32.1337 | 0.1458 | 1 | 1 | |
22,236 | 2.03289 | 0.9818 | 0.75779 | 0.473 | 88.74 | -0.2386 | 0.0205 | 0.2591 | 1,656.6481 | 0.21449 | -405.525466 | -405.514037 | -405.513093 | -405.562302 | 41.581 | CCCC(=NO)C(C)C | CCCC(=NO)C(C)C | true | CCCC(CC)C(C)C | 129.203 | 38.9675 | 2.2727 | 2 | 1 | |
16,074 | 3.14608 | 1.80636 | 1.48491 | 0.8877 | 68.08 | -0.2392 | 0.0745 | 0.3136 | 926.3647 | 0.152863 | -384.891151 | -384.882976 | -384.882032 | -384.923559 | 30.498 | COC12CCC1C2O | COC12CCC1C2O | true | CCC12CCC1C2C | C1CC2CC12 | 114.144 | 28.4708 | 0.1561 | 2 | 1 |
74,899 | 2.82426 | 1.51674 | 1.14313 | 1.7523 | 84.35 | -0.2154 | -0.0256 | 0.1897 | 1,120.6696 | 0.160198 | -385.886337 | -385.878326 | -385.877382 | -385.918706 | 31.29 | CC1=CC2OC2CC=C1 | CC1=CC2OC2CC=C1 | true | CC1CCCC2CC2C1 | C1=CCC2OC2C=C1 | 122.167 | 36.175 | 1.66 | 1 | 0 |
76,992 | 3.09634 | 1.25729 | 1.06022 | 4.267 | 74.5 | -0.2306 | 0.0293 | 0.2598 | 1,159.1392 | 0.146063 | -439.067481 | -439.058576 | -439.057632 | -439.101068 | 33.163 | CC1N(C=O)C2CC12O | CC1N(C=O)C2CC12O | true | CCC1C(C)C2(C)CC12 | C1NC2CC12 | 127.143 | 30.7198 | -0.6497 | 2 | 1 |
117,802 | 2.61515 | 1.05999 | 0.89993 | 5.3627 | 72.93 | -0.2451 | 0.0321 | 0.2772 | 1,376.5584 | 0.157288 | -456.329791 | -456.319194 | -456.318249 | -456.36553 | 37.321 | COCC(O)(CN)C#N | COCC(O)(C#N)CN | false | CCCC(C)(CC)CC | 130.147 | 31.4932 | -1.15382 | 4 | 2 | |
12,824 | 3.46193 | 2.0087 | 1.56073 | 2.4753 | 67.29 | -0.2522 | 0.0849 | 0.3372 | 872.7406 | 0.154561 | -384.933525 | -384.926209 | -384.925265 | -384.964729 | 28.353 | CC12COCCC1O2 | CC12COCCC1O2 | true | CC12CCCCC1C2 | C1CC2OC2CO1 | 114.144 | 28.714 | 0.5642 | 2 | 0 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.