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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
66,075 | 2.79499 | 1.20262 | 1.10359 | 3.3602 | 75.49 | -0.2513 | -0.0382 | 0.2131 | 1,163.3238 | 0.132327 | -421.773929 | -421.764634 | -421.76369 | -421.808364 | 33.453 | CC1(COC1C=O)C#C | C#CC1(C)COC1C=O | false | CCC1CCC1(C)CC | C1COC1 | 124.139 | 32.744 | 0.2236 | 2 | 0 |
107,741 | 4.19676 | 1.37371 | 1.19833 | 1.973 | 73.41 | -0.239 | -0.0463 | 0.1927 | 1,030.9573 | 0.136978 | -417.899338 | -417.892081 | -417.891137 | -417.930979 | 28.684 | OCC12CC3=NCC1N23 | OCC12CC3=NCC1N32 | false | CCC12CC3CCC1C32 | C1N=C2CC3C1N23 | 124.143 | 32.3628 | -0.7825 | 3 | 1 |
50,209 | 3.65809 | 1.41683 | 1.27918 | 2.4922 | 74.22 | -0.2342 | -0.0273 | 0.2069 | 1,014.1062 | 0.149256 | -401.911357 | -401.904263 | -401.903319 | -401.943161 | 28.023 | O=CC1CC2C3CN1C23 | O=CC1CC2C3CN1C23 | true | CCC1CC2C3CC1C23 | C1CN2CC3C1C32 | 123.155 | 31.943 | -0.1122 | 2 | 0 |
116,638 | 3.88533 | 0.96225 | 0.83798 | 2.3343 | 79.72 | -0.2406 | 0.0178 | 0.2585 | 1,433.9584 | 0.171445 | -440.288168 | -440.279101 | -440.278157 | -440.323564 | 32.853 | CCN=C1COCCO1 | CCN=C1COCCO1 | true | CCCC1CCCCC1 | N=C1COCCO1 | 129.159 | 34.747 | 0.4516 | 3 | 0 |
120,911 | 3.02948 | 1.02832 | 0.9013 | 0.9812 | 86.76 | -0.2415 | 0.0827 | 0.3242 | 1,433.0137 | 0.204927 | -388.259854 | -388.250151 | -388.249206 | -388.294773 | 36.255 | CCOC1CC2C(C)C12 | CCOC1CC2C(C)C12 | true | CCCC1CC2C(C)C12 | C1CC2CC12 | 126.199 | 36.175 | 1.6773 | 1 | 0 |
101,933 | 2.03831 | 1.46727 | 1.08305 | 2.6197 | 68.58 | -0.238 | 0.0223 | 0.2603 | 1,182.0862 | 0.145787 | -476.216124 | -476.206421 | -476.205477 | -476.251585 | 34.299 | COC(C1CO1)C(N)=O | COC(C(N)=O)C1CO1 | false | CCC(C(C)C)C1CC1 | C1CO1 | 131.131 | 29.7314 | -1.1145 | 3 | 1 |
98,765 | 3.1161 | 1.22333 | 1.02603 | 3.0782 | 72.69 | -0.2361 | 0.0279 | 0.2641 | 1,200.4578 | 0.147682 | -439.076049 | -439.067387 | -439.066443 | -439.110147 | 31.443 | CNC(=O)C1CC2OC12 | CNC(=O)C1CC2OC21 | false | CCC(C)C1CC2CC21 | C1CC2OC12 | 127.143 | 30.8347 | -0.4803 | 2 | 1 |
107,998 | 3.08034 | 1.47944 | 1.30879 | 2.2687 | 67.15 | -0.2439 | 0.0596 | 0.3035 | 1,007.661 | 0.136284 | -458.886429 | -458.879071 | -458.878126 | -458.918415 | 28.713 | OCC12OC3C1COC23 | OCC12OC3C1COC32 | false | CCC12CC3C1CCC32 | C1OC2C3OC2C13 | 128.127 | 27.9198 | -0.8551 | 3 | 1 |
44,160 | 3.08154 | 1.21788 | 1.02423 | 6.4045 | 69.3 | -0.2632 | -0.0296 | 0.2335 | 1,145.6818 | 0.112462 | -416.794668 | -416.786813 | -416.785869 | -416.827958 | 28.698 | O=C1CC2C(CC#N)N12 | N#CCC1C2CC(=O)N12 | false | CCCC1C2CC(C)C12 | O=C1CC2CN12 | 122.127 | 29.269 | -0.11682 | 2 | 0 |
132,359 | 1.9528 | 1.78473 | 0.94333 | 1.9618 | 74.54 | -0.2582 | -0.0321 | 0.2261 | 1,193.9356 | 0.123422 | -442.115771 | -442.107308 | -442.106364 | -442.149766 | 30.189 | CC1=CC(F)=NC(C)=N1 | Cc1cc(F)nc(C)n1 | false | CC1CC(C)CC(C)C1 | c1cncnc1 | 126.134 | 31.464 | 1.23254 | 2 | 0 |
9,543 | 3.04621 | 1.49233 | 1.32785 | 1.3737 | 77.88 | -0.2612 | 0.0738 | 0.3349 | 1,069.4504 | 0.199047 | -350.198271 | -350.188868 | -350.187924 | -350.231712 | 35.454 | CC1CCC1(C)CO | CC1CCC1(C)CO | true | CCC1(C)CCC1C | C1CCC1 | 114.188 | 33.5908 | 1.4149 | 1 | 1 |
117,967 | 3.62804 | 0.70939 | 0.67493 | 2.5635 | 76.73 | -0.2595 | -0.0274 | 0.2321 | 1,747.6725 | 0.178933 | -461.368144 | -461.357066 | -461.356122 | -461.406008 | 38.036 | COCC(C)C(=O)CO | COCC(C)C(=O)CO | true | CCCC(C)C(C)CC | 132.159 | 33.1328 | -0.1697 | 3 | 1 | |
66,651 | 3.99103 | 1.57615 | 1.43243 | 0.4525 | 73.47 | -0.2116 | 0.0754 | 0.287 | 941.7653 | 0.150306 | -401.881164 | -401.874562 | -401.873618 | -401.91173 | 27.864 | OC12C3C1N1CCC3C21 | OC12C3C4CCN(C41)C32 | false | CC12C3C4CCC3C1C42 | C1CN2C3C1C1C3C12 | 123.155 | 30.8288 | -0.5664 | 2 | 1 |
55,765 | 4.04911 | 1.05927 | 0.9942 | 2.5565 | 69.08 | -0.2422 | 0.0044 | 0.2466 | 1,232.0439 | 0.13355 | -458.944863 | -458.93613 | -458.935186 | -458.97966 | 31.176 | CC(=O)OC12CC1OC2 | CC(=O)OC12COC1C2 | false | CC(C)CC12CCC1C2 | C1OC2CC12 | 128.127 | 28.854 | 0.0908 | 3 | 0 |
93,049 | 2.37066 | 1.71873 | 1.1822 | 1.1398 | 83.3 | -0.238 | 0.0262 | 0.2642 | 1,103.4467 | 0.185002 | -387.093904 | -387.085911 | -387.084966 | -387.126141 | 32.198 | OC1CC=CC2CCC12 | OC1CC=CC2CCC12 | true | CC1CCCC2CCC12 | C1=CC2CCC2CC1 | 124.183 | 35.9778 | 1.3334 | 1 | 1 |
27,175 | 2.93985 | 1.4117 | 1.00807 | 1.239 | 75.87 | -0.1929 | 0.0338 | 0.2267 | 1,147.3724 | 0.137969 | -418.005906 | -417.997769 | -417.996825 | -418.038822 | 31.031 | OC1=C(NC=C1)C1CN1 | Oc1cc[nH]c1C1CN1 | false | CC1CCCC1C1CC1 | c1c[nH]c(C2CN2)c1 | 124.143 | 33.2012 | 0.3646 | 2 | 3 |
68,984 | 3.30219 | 1.07496 | 0.95332 | 1.4226 | 81.6 | -0.2433 | 0.0565 | 0.2998 | 1,283.648 | 0.157273 | -385.825237 | -385.816111 | -385.815167 | -385.85923 | 34.855 | OC12CC1(CC#C)CC2 | C#CCC12CCC1(O)C2 | false | CCCC12CCC1(C)C2 | C1CC2CC12 | 122.167 | 34.6838 | 0.9247 | 1 | 1 |
65,309 | 2.52881 | 1.45673 | 1.11157 | 2.1984 | 73.4 | -0.2523 | -0.0446 | 0.2077 | 1,125.4706 | 0.145791 | -439.047957 | -439.039031 | -439.038087 | -439.081731 | 32.298 | CC1(NC11COC1)C=O | CC1(C=O)NC12COC2 | false | CCC1(C)CC12CCC2 | C1NC12COC2 | 127.143 | 31.1547 | -0.6838 | 3 | 1 |
129,815 | 3.18381 | 1.41843 | 0.98187 | 3.6088 | 75.37 | -0.1884 | -0.0304 | 0.158 | 1,123.5309 | 0.114826 | -450.146227 | -450.138305 | -450.137361 | -450.178275 | 31.222 | NC1=CC(=N)NN=C1O | N=c1cc(N)c(O)n[nH]1 | false | CC1CCC(C)C(C)C1 | N=c1cccn[nH]1 | 126.119 | 30.5196 | -0.82303 | 4 | 4 |
5,281 | 5.1022 | 1.71721 | 1.28704 | 1.8432 | 63.48 | -0.2382 | -0.0343 | 0.2039 | 878.1404 | 0.097803 | -394.818392 | -394.811673 | -394.810729 | -394.84946 | 25.044 | NC(=N)C1=NC=CO1 | N=C(N)c1ncco1 | false | CC(C)C1CCCC1 | c1cocn1 | 111.104 | 27.5191 | -0.04133 | 3 | 2 |
56,104 | 4.48073 | 0.74414 | 0.6432 | 1.9907 | 75.15 | -0.2458 | -0.0739 | 0.1719 | 1,655.583 | 0.120319 | -437.899567 | -437.889271 | -437.888327 | -437.938637 | 34.426 | CC(=O)NCC(=O)C#C | C#CC(=O)CNC(C)=O | false | CCC(C)CCC(C)C | 125.127 | 32.5237 | -0.6752 | 2 | 1 | |
63,123 | 2.29425 | 1.6618 | 1.18698 | 1.0418 | 76.45 | -0.2281 | 0.0314 | 0.2595 | 1,074.0788 | 0.132798 | -421.740412 | -421.731525 | -421.730581 | -421.773335 | 34.079 | CC1(O)C2OCC12C#C | C#CC12COC1C2(C)O | false | CCC12CCC1C2(C)C | C1OC2CC12 | 124.139 | 31.6298 | -0.2306 | 2 | 1 |
64,392 | 2.16041 | 1.64364 | 1.24944 | 3.988 | 74.31 | -0.2468 | 0.0229 | 0.2697 | 1,079.8462 | 0.159935 | -419.222641 | -419.213619 | -419.212675 | -419.256181 | 34.113 | CC1(O)CCNC1C#N | CC1(O)CCNC1C#N | true | CCC1CCCC1(C)C | C1CCNC1 | 126.159 | 32.6445 | -0.37712 | 3 | 2 |
91,702 | 2.45168 | 1.66237 | 1.46354 | 0.2459 | 89 | -0.2328 | 0.0269 | 0.2597 | 1,064.1162 | 0.209908 | -351.190805 | -351.183109 | -351.182165 | -351.222443 | 32.367 | CC1CC2CC1C=CC2 | CC1CC2CC=CC1C2 | false | CC1CC2CCCC1C2 | C1=CC2CCC(C1)C2 | 122.211 | 39.135 | 2.6086 | 0 | 0 |
122,350 | 3.22681 | 0.82478 | 0.78628 | 1.6027 | 75.52 | -0.2286 | 0.0605 | 0.2891 | 1,582.7415 | 0.180433 | -461.326509 | -461.316331 | -461.315387 | -461.36245 | 36.925 | CCCOC1C(O)C1O | CCCOC1C(O)C1O | true | CCCCC1C(C)C1C | C1CC1 | 132.159 | 32.0446 | -0.483 | 3 | 2 |
68,145 | 4.00952 | 1.22644 | 1.10773 | 1.5445 | 75.22 | -0.2422 | 0.025 | 0.2672 | 1,104.8163 | 0.134837 | -421.763711 | -421.755802 | -421.754858 | -421.795599 | 31.866 | OC12CC(C1)(OC2)C#C | C#CC12CC(O)(CO1)C2 | false | CCC12CCC(C)(C1)C2 | C1OC2CC1C2 | 124.139 | 31.6998 | -0.0865 | 2 | 1 |
88,223 | 3.98481 | 0.73224 | 0.65994 | 3.0682 | 82.92 | -0.2365 | -0.0249 | 0.2116 | 1,679.265 | 0.134224 | -417.976639 | -417.966603 | -417.965658 | -418.013443 | 34.46 | CN1CC1C#CC(N)=O | CN1CC1C#CC(N)=O | true | CC(C)CCC1CC1C | C1CN1 | 124.143 | 33.3884 | -1.2109 | 2 | 1 |
3,580 | 4.73427 | 2.85835 | 2.4164 | 1.4934 | 59.63 | -0.2047 | 0.0726 | 0.2773 | 610.6606 | 0.125533 | -308.429953 | -308.42401 | -308.423066 | -308.459223 | 23.944 | OC1C2C3CC3C12 | OC1C2C3CC3C12 | true | CC1C2C3CC3C12 | C1C2C1C1CC21 | 96.129 | 24.5838 | 0.243 | 1 | 1 |
82,249 | 2.46513 | 1.89705 | 1.40279 | 2.4688 | 76.53 | -0.2366 | 0.0651 | 0.3017 | 988.7506 | 0.174352 | -403.117874 | -403.110515 | -403.109571 | -403.149576 | 30.276 | OC1C2NC2C2CCC12 | OC1C2CCC2C2NC12 | false | CC1C2CCC2C2CC12 | C1CC2C1CC1NC12 | 125.171 | 32.9325 | -0.2725 | 2 | 2 |
25,659 | 5.9796 | 0.77401 | 0.68865 | 2.0034 | 86.33 | -0.1947 | -0.0055 | 0.1892 | 1,591.35 | 0.112827 | -416.828238 | -416.819437 | -416.818492 | -416.863598 | 31.012 | CC#CC1=CN=C(N)O1 | CC#Cc1cnc(N)o1 | false | CCCC1CCC(C)C1 | c1cocn1 | 122.127 | 33.4674 | 0.6282 | 3 | 1 |
27,170 | 3.12591 | 1.30647 | 0.99474 | 1.7999 | 77.19 | -0.1905 | 0.0107 | 0.2012 | 1,186.2574 | 0.137646 | -418.025234 | -418.017056 | -418.016112 | -418.058733 | 30.398 | NC1=C(OC=N1)C1CC1 | Nc1ncoc1C1CC1 | false | CC1CCCC1C1CC1 | c1ncc(C2CC2)o1 | 124.143 | 32.8904 | 1.1342 | 3 | 1 |
112,934 | 5.26393 | 0.6479 | 0.61521 | 1.6315 | 89.63 | -0.2411 | 0.0332 | 0.2743 | 1,910.5559 | 0.180291 | -387.057235 | -387.046692 | -387.045748 | -387.095532 | 36.425 | CCC1CC(O1)C#CC | CC#CC1CC(CC)O1 | false | CCCC1CC(CC)C1 | C1COC1 | 124.183 | 37.019 | 1.5772 | 1 | 0 |
116,865 | 3.97184 | 0.57773 | 0.56513 | 2.4151 | 86.26 | -0.2501 | 0.0335 | 0.2837 | 2,089.6941 | 0.177802 | -424.185603 | -424.174046 | -424.173102 | -424.223803 | 40.237 | COCC#CC(C)(C)O | COCC#CC(C)(C)O | true | CCCCCC(C)(C)C | 128.171 | 35.9498 | 0.4071 | 2 | 1 | |
115,862 | 2.79446 | 1.29322 | 1.15718 | 1.1811 | 69.93 | -0.2376 | 0.0724 | 0.31 | 1,130.6343 | 0.159544 | -460.130511 | -460.121761 | -460.120817 | -460.164231 | 32.643 | OCC1COC2C(O)C12 | OCC1COC2C(O)C12 | true | CCC1CCC2C(C)C12 | C1CC2CC2O1 | 130.143 | 29.8126 | -1.0156 | 3 | 2 |
11,146 | 6.09574 | 1.38667 | 1.13761 | 3.621 | 70.32 | -0.2349 | -0.0439 | 0.191 | 975.6267 | 0.095891 | -357.631921 | -357.624752 | -357.623807 | -357.663379 | 26.514 | N=C1CN=C(N1)C#C | C#CC1=NCC(=N)N1 | false | CCC1CCC(C)C1 | N=C1CN=CN1 | 107.116 | 31.9974 | -0.40143 | 2 | 2 |
79,475 | 2.19025 | 1.88855 | 1.20858 | 0.6086 | 87.31 | -0.2499 | 0.041 | 0.2909 | 1,080.8821 | 0.158542 | -348.652449 | -348.644425 | -348.643481 | -348.68462 | 32.112 | CC1C2C3CC2C13C#C | C#CC12C(C)C3C1CC32 | false | CCC12C(C)C3C1CC32 | C1C2C3CC2C13 | 118.179 | 35.517 | 1.5216 | 0 | 0 |
75,420 | 2.94702 | 1.28225 | 0.96579 | 3.0164 | 83.23 | -0.2468 | 0.0036 | 0.2504 | 1,255.644 | 0.171873 | -403.164751 | -403.155987 | -403.155042 | -403.198365 | 33.21 | CC1=CCCC(=N)OC1 | CC1=CCCC(=N)OC1 | true | CC1CCCC(C)CC1 | N=C1CCC=CCO1 | 125.171 | 36.6697 | 1.72037 | 2 | 1 |
82,429 | 2.44364 | 1.74322 | 1.22549 | 2.5261 | 70.41 | -0.2202 | -0.0307 | 0.1895 | 1,031.2057 | 0.149088 | -439.07958 | -439.071782 | -439.070838 | -439.111795 | 30.853 | OC1C2CC2NCC1=O | O=C1CNC2CC2C1O | false | CC1CCC2CC2C1C | O=C1CNC2CC2C1 | 127.143 | 30.9115 | -1.0919 | 3 | 2 |
17,876 | 3.29571 | 2.05785 | 1.87464 | 1.8538 | 67.53 | -0.2371 | -0.0088 | 0.2283 | 799.8772 | 0.145382 | -363.862577 | -363.856018 | -363.855074 | -363.893192 | 25.864 | O=C1C2CCCC1N2 | O=C1C2CCCC1N2 | true | CC1C2CCCC1C2 | O=C1C2CCCC1N2 | 111.144 | 29.5697 | 0.0798 | 2 | 1 |
77,397 | 2.14528 | 2.01178 | 1.25812 | 2.6078 | 75.18 | -0.2423 | 0.057 | 0.2993 | 1,038.2277 | 0.157685 | -422.951187 | -422.94261 | -422.941666 | -422.983586 | 33.781 | CC1C2(O)C3CC2C13O | CC1C2(O)C3CC2C13O | true | CC1C2(C)C3CC2C13C | C1C2C3CC2C13 | 126.155 | 30.6606 | -0.252 | 2 | 2 |
115,641 | 2.61171 | 1.1568 | 0.94447 | 1.959 | 85.32 | -0.2405 | 0.0693 | 0.3098 | 1,363.7059 | 0.205753 | -388.262524 | -388.253142 | -388.252197 | -388.297369 | 34.999 | CCC1CCC11COC1 | CCC1CCC12COC2 | false | CCC1CCC12CCC2 | C1CC2(C1)COC2 | 126.199 | 36.267 | 1.823 | 1 | 0 |
131,629 | 1.90658 | 1.63691 | 0.95574 | 1.9321 | 63.91 | -0.2696 | -0.0479 | 0.2217 | 1,178.6104 | 0.111536 | -491.044314 | -491.035551 | -491.034607 | -491.079015 | 30.528 | OCC1=C(CO)N=NO1 | OCc1nnoc1CO | false | CCC1CCCC1CC | c1conn1 | 130.103 | 26.1436 | -0.9458 | 5 | 2 |
130,086 | 5.63935 | 1.38166 | 1.11058 | 2.8235 | 63.32 | -0.2327 | -0.028 | 0.2047 | 978.1962 | 0.080823 | -464.970692 | -464.964397 | -464.963453 | -465.001245 | 24.352 | NC1=NN2C=NOC2=N1 | Nc1nc2oncn2n1 | false | CC1CC2CCCC2C1 | c1nc2oncn2n1 | 125.091 | 27.4604 | -0.7005 | 6 | 1 |
24,971 | 4.60664 | 1.27718 | 1.01851 | 3.64 | 73.35 | -0.1754 | 0.0499 | 0.2253 | 1,121.0992 | 0.127533 | -434.071828 | -434.064433 | -434.063488 | -434.103734 | 28.434 | N=C1NC2=C(CCN2)O1 | N=c1[nH]c2c(o1)CCN2 | false | CC1CC2CCCC2C1 | N=c1[nH]c2c(o1)CCN2 | 125.131 | 31.1071 | 0.05517 | 3 | 3 |
100,958 | 2.15346 | 1.17184 | 0.96439 | 0.2361 | 81.91 | -0.249 | 0.0739 | 0.3229 | 1,371.1332 | 0.202818 | -425.410716 | -425.399753 | -425.398809 | -425.446294 | 40.757 | CC(CO)C1(O)CC1C | CC(CO)C1(O)CC1C | true | CCC(C)C1(C)CC1C | C1CC1 | 130.187 | 34.9806 | 0.3857 | 2 | 2 |
6,825 | 3.18503 | 1.70466 | 1.45528 | 3.76 | 68.23 | -0.2426 | -0.0288 | 0.2138 | 941.682 | 0.151254 | -384.930666 | -384.922037 | -384.921093 | -384.964109 | 31.038 | CC1(C)COC1C=O | CC1(C)COC1C=O | true | CCC1CCC1(C)C | C1COC1 | 114.144 | 29.585 | 0.6103 | 2 | 0 |
95,899 | 2.12118 | 1.59583 | 1.29511 | 3.8237 | 77.85 | -0.2821 | 0.0372 | 0.3193 | 1,095.9347 | 0.171188 | -403.182731 | -403.173359 | -403.172415 | -403.21677 | 34.95 | CC1(CCCC1O)C#N | CC1(C#N)CCCC1O | false | CCC1(C)CCCC1C | C1CCCC1 | 125.171 | 33.5778 | 1.06108 | 2 | 1 |
73,416 | 2.62747 | 2.32055 | 1.59302 | 1.3466 | 72.58 | -0.2484 | 0.0707 | 0.3191 | 877.0892 | 0.149913 | -401.893328 | -401.886715 | -401.88577 | -401.9239 | 27.476 | CC12COC3C4C1N4C23 | CC12COC3C4C1N4C32 | false | CC12CCC3C4C(C31)C42 | C1OC2C3C1C1C2N31 | 123.155 | 31.05 | -0.1599 | 2 | 0 |
96,079 | 2.57477 | 1.53361 | 1.10314 | 1.1507 | 78.24 | -0.2479 | 0.0835 | 0.3315 | 1,171.3338 | 0.182488 | -424.225167 | -424.216378 | -424.215434 | -424.258137 | 34.026 | CC1COCC2(C)OC12 | CC1COCC2(C)OC12 | true | CC1CCCC2(C)CC12 | C1CC2OC2CO1 | 128.171 | 33.261 | 0.8102 | 2 | 0 |
56,078 | 4.66956 | 0.57334 | 0.55131 | 4.736 | 81.92 | -0.2671 | -0.0513 | 0.2158 | 1,932.1502 | 0.111019 | -416.827737 | -416.817911 | -416.816967 | -416.86485 | 32.795 | CC(=O)NCC#CC#N | CC(=O)NCC#CC#N | true | CCCCCCC(C)C | 122.127 | 32.0727 | -0.35052 | 2 | 1 | |
125,537 | 5.56591 | 1.34372 | 1.08971 | 1.0876 | 69.47 | -0.2428 | -0.0089 | 0.2339 | 1,039.659 | 0.104448 | -429.069318 | -429.062423 | -429.061479 | -429.100727 | 25.747 | CC1=NN2C=NNC2=N1 | Cc1nc2[nH]ncn2n1 | false | CC1CC2CCCC2C1 | c1nc2[nH]ncn2n1 | 123.119 | 29.8697 | -0.23918 | 4 | 1 |
115,315 | 2.80723 | 1.22302 | 0.95625 | 3.7145 | 76.39 | -0.2464 | 0.0257 | 0.2721 | 1,284.175 | 0.171699 | -440.336761 | -440.32749 | -440.326546 | -440.371461 | 33.9 | CCN1CCC(O)C1=O | CCN1CCC(O)C1=O | true | CCC1CCC(C)C1C | O=C1CCCN1 | 129.159 | 32.8778 | -0.4005 | 2 | 1 |
119,917 | 2.84901 | 0.91233 | 0.85932 | 2.1423 | 87.85 | -0.2134 | 0.0768 | 0.2902 | 1,545.6274 | 0.213969 | -405.509973 | -405.498641 | -405.497697 | -405.546432 | 40.69 | COCC1N(C)C1(C)C | COCC1N(C)C1(C)C | true | CCCC1C(C)C1(C)C | C1CN1 | 129.203 | 37.506 | 0.7254 | 2 | 0 |
62,596 | 3.02862 | 1.71338 | 1.67989 | 1.3249 | 76.3 | -0.2166 | 0.0729 | 0.2895 | 920.9469 | 0.159675 | -385.843682 | -385.836333 | -385.835388 | -385.874799 | 30.839 | CC1(O)C2C3C2C2C3C12 | CC1(O)C2C3C2C2C3C21 | false | CC1(C)C2C3C2C2C3C21 | C1C2C3C2C2C1C32 | 122.167 | 31.5638 | 0.489 | 1 | 1 |
102,903 | 3.3254 | 0.74029 | 0.63121 | 2.7718 | 78.6 | -0.2714 | 0.0184 | 0.2898 | 1,710.1144 | 0.145346 | -401.927187 | -401.916937 | -401.915992 | -401.963301 | 35.968 | OCC(CCC#C)C#N | C#CCCC(C#N)CO | false | CCCCC(CC)CC | 123.155 | 34.2558 | 0.53188 | 2 | 1 | |
82,943 | 2.14437 | 1.84086 | 1.46829 | 1.9983 | 73.98 | -0.2283 | 0.0774 | 0.3056 | 1,005.2005 | 0.159064 | -422.977786 | -422.969742 | -422.968797 | -423.009765 | 32.323 | CC1C2OC3CC3C12O | CC1C2OC3CC3C12O | true | CC1C2CC3CC3C12C | C1C2OC3CC3C12 | 126.155 | 30.8818 | 0.1545 | 2 | 1 |
108,391 | 2.41768 | 1.42574 | 1.13304 | 3.4961 | 76.87 | -0.2592 | 0.0311 | 0.2903 | 1,139.3172 | 0.14715 | -401.924494 | -401.915793 | -401.914849 | -401.958086 | 32.007 | COC12CCC1C2C#N | COC12CCC1C2C#N | true | CCC1C2CCC12CC | C1CC2CC12 | 123.155 | 31.567 | 0.93498 | 2 | 0 |
25,867 | 4.39654 | 1.09221 | 0.876 | 5.4991 | 62.45 | -0.2327 | -0.0442 | 0.1884 | 1,201.393 | 0.090047 | -489.970397 | -489.962525 | -489.961581 | -490.003332 | 28.739 | NC(=O)C1=COC(=O)N1 | NC(=O)c1coc(=O)[nH]1 | false | CC1CCC(C(C)C)C1 | O=c1[nH]cco1 | 128.087 | 27.8466 | -0.9332 | 3 | 2 |
8,552 | 2.76318 | 2.60654 | 1.65723 | 0.3335 | 78.98 | -0.2333 | 0.0936 | 0.3269 | 868.9893 | 0.177319 | -311.831735 | -311.824136 | -311.823191 | -311.862885 | 30.417 | CC12CC3CC1(C)C23 | CC12CC3CC1(C)C32 | false | CC12CC3CC1(C)C32 | C1C2CC3C1C23 | 108.184 | 32.428 | 2.0524 | 0 | 0 |
79,133 | 2.2923 | 2.09617 | 1.38621 | 1.378 | 86.62 | -0.1953 | -0.0298 | 0.1656 | 1,005.9216 | 0.170472 | -365.901212 | -365.893218 | -365.892274 | -365.933032 | 32.278 | CC1N2C3CC(C)=C1C23 | CC1=C2C(C)N3C(C1)C23 | false | CC1CC2C3C(C)C1C23 | C1=C2CN3C(C1)C23 | 121.183 | 36.194 | 1.1615 | 1 | 0 |
23,543 | 2.30009 | 1.70176 | 1.17065 | 1.2506 | 70.21 | -0.2422 | -0.0503 | 0.1919 | 1,036.8844 | 0.110886 | -453.846928 | -453.838661 | -453.837716 | -453.88051 | 29.778 | ON=C1C2CN2C1C=O | O=CC1C(=NO)C2CN12 | false | CCC1C(CC)C2CC12 | N=C1CN2CC12 | 126.115 | 29.5675 | -0.9181 | 4 | 1 |
100,301 | 1.83045 | 1.40437 | 1.08554 | 1.9661 | 84.59 | -0.2474 | 0.0716 | 0.3189 | 1,322.6496 | 0.225815 | -426.62067 | -426.609132 | -426.608188 | -426.656761 | 42.996 | COC(C)(CO)C(C)C | COC(C)(CO)C(C)C | true | CCC(C)(CC)C(C)C | 132.203 | 37.3378 | 1.0398 | 2 | 1 | |
46,748 | 2.91194 | 1.76252 | 1.40241 | 2.5539 | 70.5 | -0.228 | 0.0232 | 0.2512 | 939.1274 | 0.139362 | -417.996321 | -417.989479 | -417.988535 | -418.02755 | 27.387 | O=C1NCC2C1C1CN21 | O=C1NCC2C1C1CN21 | true | CC1CCC2C3CC3C12 | O=C1NCC2C1C1CN21 | 124.143 | 30.7817 | -1.2012 | 2 | 1 |
96,303 | 2.07729 | 1.46667 | 0.95339 | 2.3457 | 78.35 | -0.2374 | -0.0151 | 0.2223 | 1,263.4367 | 0.183421 | -424.260187 | -424.251286 | -424.250342 | -424.294218 | 34.179 | OC1CCCCC(=O)C1 | O=C1CCCCC(O)C1 | false | CC1CCCCC(C)C1 | O=C1CCCCCC1 | 128.171 | 34.0988 | 0.8805 | 2 | 1 |
92,126 | 2.48788 | 1.80555 | 1.27657 | 3.0093 | 74.65 | -0.2477 | 0.0582 | 0.3059 | 1,024.0531 | 0.159855 | -422.975087 | -422.967478 | -422.966534 | -423.006996 | 30.833 | OC1CC2CC3(CO3)C12 | OC1CC2CC3(CO3)C12 | true | CC1CC2CC3(CC3)C12 | C1CC2C1CC21CO1 | 126.155 | 30.9038 | 0.1561 | 2 | 1 |
113,035 | 4.21522 | 0.86729 | 0.81926 | 1.8813 | 83.47 | -0.2441 | 0.0174 | 0.2615 | 1,439.5178 | 0.158521 | -385.85949 | -385.850321 | -385.849377 | -385.893903 | 34.194 | OCC1CC(C=C1)C#C | C#CC1C=CC(CO)C1 | false | CCC1CCC(CC)C1 | C1=CCCC1 | 122.167 | 36.6558 | 0.8042 | 1 | 1 |
52,550 | 2.03812 | 0.98989 | 0.7735 | 3.3658 | 86.77 | -0.2184 | -0.047 | 0.1714 | 1,590.9693 | 0.167018 | -403.122838 | -403.111641 | -403.110697 | -403.161668 | 37.731 | CC#CC(=O)CN(C)C | CC#CC(=O)CN(C)C | true | CCCC(C)CC(C)C | 125.171 | 37.011 | 0.1404 | 2 | 0 | |
123,597 | 4.19096 | 1.64324 | 1.41915 | 2.8753 | 70.29 | -0.2524 | -0.0034 | 0.249 | 891.4736 | 0.11626 | -416.721863 | -416.716127 | -416.715183 | -416.751825 | 24.006 | C1C2CN1C1=CON=C21 | c1onc2c1N1CC2C1 | false | C1CC2C3CC(C3)C2C1 | c1onc2c1N1CC2C1 | 122.127 | 31.457 | 0.5918 | 3 | 0 |
58,925 | 2.88733 | 1.51853 | 1.19375 | 1.7706 | 78.49 | -0.2234 | 0.0634 | 0.2868 | 1,093.2368 | 0.170604 | -403.046382 | -403.03807 | -403.037126 | -403.079277 | 32.592 | CC(O)C12CN3C1CC23 | CC(O)C12CN3C1CC32 | false | CC(C)C12CC3C1CC32 | C1C2C3CN2C13 | 125.171 | 33.0128 | -0.1763 | 2 | 1 |
76,525 | 2.45571 | 1.21604 | 1.20116 | 2.6974 | 81.81 | -0.2281 | -0.019 | 0.2091 | 1,207.4233 | 0.169408 | -403.135071 | -403.125479 | -403.124535 | -403.169649 | 34.927 | CC1C(C)C11NCC1=O | CC1C(C)C12NCC2=O | false | CC1CCC12C(C)C2C | O=C1CNC12CC2 | 125.171 | 34.0687 | 0.1833 | 2 | 1 |
2,771 | 4.56569 | 2.11812 | 1.64945 | 3.5421 | 54.22 | -0.2421 | -0.0326 | 0.2096 | 743.652 | 0.112975 | -361.683558 | -361.676566 | -361.675622 | -361.714981 | 24.77 | OC1CNC1C=O | O=CC1NCC1O | false | CCC1CCC1C | C1CNC1 | 101.105 | 23.8615 | -1.482 | 3 | 2 |
51,098 | 4.62233 | 0.93061 | 0.85153 | 0.9218 | 72.08 | -0.258 | -0.0362 | 0.2217 | 1,320.3162 | 0.122473 | -437.863198 | -437.854886 | -437.853941 | -437.897381 | 30.094 | N=C1OC2(CC=O)CC12 | N=C1OC2(CC=O)CC12 | true | CCCC12CC(C)C1C2 | N=C1OC2CC12 | 125.127 | 30.3307 | 0.34157 | 3 | 1 |
48,084 | 2.95849 | 1.44376 | 1.14442 | 3.4463 | 76.09 | -0.2367 | -0.0621 | 0.1746 | 1,082.6663 | 0.136252 | -417.941246 | -417.933539 | -417.932595 | -417.973876 | 29.18 | N=C(C=O)N1C2CC1C2 | N=C(C=O)N1C2CC1C2 | true | CCC(C)C1C2CC1C2 | C1C2CC1N2 | 124.143 | 32.4397 | 0.00917 | 2 | 1 |
118,566 | 1.67554 | 1.05657 | 0.71264 | 2.0708 | 69.55 | -0.2696 | -0.0043 | 0.2653 | 1,573.4265 | 0.156453 | -497.308738 | -497.298183 | -497.297238 | -497.345793 | 36.105 | OCCC(CO)OC=O | O=COC(CO)CCO | false | CCCC(CC)CCC | 134.131 | 29.7256 | -1.0973 | 4 | 2 | |
50,670 | 2.06212 | 1.85491 | 1.15323 | 2.693 | 67.57 | -0.2492 | -0.0388 | 0.2104 | 1,065.3632 | 0.134719 | -458.946453 | -458.938288 | -458.937344 | -458.979995 | 29.934 | O=CC1OCCC11CO1 | O=CC1OCCC12CO2 | false | CCC1CCCC12CC2 | C1CC2(CO1)CO2 | 128.127 | 29.104 | -0.2568 | 3 | 0 |
33,666 | 3.0727 | 1.48155 | 1.40935 | 1.7191 | 83.03 | -0.2275 | 0.0315 | 0.2591 | 1,011.1873 | 0.149276 | -364.740644 | -364.733399 | -364.732455 | -364.772024 | 29.675 | C#CC12C3CN1CCC23 | C#CC12C3CCN1CC32 | false | CCC12C3CCC1C2C3 | C1CN2CC3C1C32 | 119.167 | 34.734 | 0.3237 | 1 | 0 |
56,795 | 2.97649 | 1.0291 | 0.9662 | 4.6205 | 82.29 | -0.2481 | -0.0041 | 0.2439 | 1,319.0108 | 0.160912 | -382.091272 | -382.082264 | -382.08132 | -382.125579 | 33.021 | NC(C#N)C1=CCCC1 | N#CC(N)C1=CCCC1 | false | CCC(C)C1CCCC1 | C1=CCCC1 | 122.171 | 35.5224 | 0.94758 | 2 | 1 |
21,993 | 3.86722 | 1.11724 | 0.86681 | 3.4489 | 76.5 | -0.1682 | 0.0009 | 0.1691 | 1,239.6811 | 0.113433 | -453.939232 | -453.931061 | -453.930117 | -453.971641 | 31.284 | ON=C1C=CNC(O)=C1 | ON=c1cc[nH]c(O)c1 | false | CCC1CCCC(C)C1 | N=c1cc[nH]cc1 | 126.115 | 29.807 | 0.0102 | 3 | 3 |
16,111 | 4.6283 | 1.63023 | 1.4225 | 1.8835 | 71.03 | -0.2509 | 0.0272 | 0.278 | 900.9724 | 0.130654 | -346.569743 | -346.562674 | -346.56173 | -346.600728 | 27.648 | C#CC12CCCC1O2 | C#CC12CCCC1O2 | true | CCC12CCCC1C2 | C1CC2OC2C1 | 108.14 | 30.288 | 0.9411 | 1 | 0 |
11,236 | 5.14461 | 1.2525 | 1.06181 | 4.3281 | 75.11 | -0.2479 | 0.0129 | 0.2607 | 1,102.3645 | 0.143071 | -326.767307 | -326.759504 | -326.75856 | -326.799617 | 28.742 | CC1=CCC(C1)C#N | CC1=CCC(C#N)C1 | false | CCC1CCC(C)C1 | C1=CCCC1 | 107.156 | 32.094 | 1.86628 | 1 | 0 |
121,238 | 2.656 | 0.90059 | 0.72825 | 0.9079 | 90.35 | -0.2414 | 0.0849 | 0.3263 | 1,698.0268 | 0.227602 | -389.484654 | -389.473947 | -389.473003 | -389.521142 | 38.944 | CCOC1CCC1CC | CCOC1CCC1CC | true | CCCC1CCC1CC | C1CCC1 | 128.215 | 38.429 | 2.2115 | 1 | 0 |
101,979 | 1.68808 | 1.47816 | 1.2508 | 1.5336 | 69.79 | -0.2608 | -0.0588 | 0.2019 | 1,147.4673 | 0.13088 | -458.983522 | -458.973289 | -458.972345 | -459.019432 | 34.558 | CCC(C=O)(C=O)C=O | CCC(C=O)(C=O)C=O | true | CCC(CC)(CC)CC | 128.127 | 30.916 | -0.0205 | 3 | 0 | |
51,831 | 3.42018 | 1.09866 | 0.87245 | 4.4375 | 75.03 | -0.2396 | -0.0367 | 0.2029 | 1,316.1599 | 0.147497 | -439.113021 | -439.104379 | -439.103434 | -439.14719 | 31.41 | N=COC1CCCC1=O | N=COC1CCCC1=O | true | CCCC1CCCC1C | O=C1CCCC1 | 127.143 | 32.5147 | 0.73167 | 3 | 1 |
66,464 | 3.32329 | 1.54285 | 1.42039 | 0.1387 | 85.97 | -0.2307 | 0.0922 | 0.3229 | 1,038.8923 | 0.182774 | -349.896362 | -349.888578 | -349.887634 | -349.927886 | 32.229 | CC12C3C1C1(C)CC2C31 | CC12CC3C1C1C2C31C | false | CC12CC3C1C1C2C31C | C1C2C3C1C1C2C31 | 120.195 | 34.791 | 1.9083 | 0 | 0 |
101,671 | 2.74388 | 0.6878 | 0.64235 | 0.0672 | 100.12 | -0.2931 | 0.0805 | 0.3736 | 2,011.0387 | 0.273031 | -354.779245 | -354.766812 | -354.765868 | -354.817735 | 45.279 | CCC(C)CC(C)CC | CCC(C)CC(C)CC | true | CCC(C)CC(C)CC | 128.259 | 43.527 | 3.4687 | 0 | 0 | |
22,229 | 2.96839 | 0.93104 | 0.7821 | 5.8149 | 81.95 | -0.1846 | -0.0568 | 0.1278 | 1,494.9515 | 0.156866 | -456.290092 | -456.279849 | -456.278905 | -456.32612 | 35.784 | C[NH2+]CC(=O)C(C)=N[O-] | C[NH2+]CC(=O)C(C)=N[O-] | true | CCCC(C)C(C)CC | 130.147 | 34.1994 | -1.2926 | 3 | 1 | |
121,584 | 4.39665 | 0.6368 | 0.56584 | 0.2468 | 80.54 | -0.2378 | -0.0802 | 0.1577 | 1,994.2697 | 0.178201 | -424.272791 | -424.261564 | -424.26062 | -424.311109 | 38.158 | CCCCC(=O)C(C)=O | CCCCC(=O)C(C)=O | true | CCCCC(C)C(C)C | 128.171 | 35.213 | 1.3347 | 2 | 0 | |
14,287 | 3.51113 | 1.78213 | 1.76142 | 1.5845 | 67.48 | -0.234 | -0.0217 | 0.2123 | 840.3654 | 0.142469 | -363.862195 | -363.854938 | -363.853994 | -363.893694 | 27.705 | CN1C2CC(=O)CC12 | CN1C2CC(=O)CC21 | false | CC1CC2C(C)C2C1 | O=C1CC2NC2C1 | 111.144 | 29.58 | 0.0319 | 2 | 0 |
122,442 | 4.23632 | 0.61638 | 0.59122 | 1.0591 | 95.03 | -0.2185 | 0.0867 | 0.3052 | 2,069.8384 | 0.238001 | -369.601122 | -369.589674 | -369.58873 | -369.638291 | 41.737 | CCCCN1CC1(C)C | CCCCN1CC1(C)C | true | CCCCC1CC1(C)C | C1CN1 | 127.231 | 40.56 | 1.8807 | 1 | 0 |
7,615 | 2.80617 | 2.08578 | 1.45816 | 4.0755 | 58.36 | -0.2332 | 0.0151 | 0.2483 | 863.3422 | 0.117929 | -436.952479 | -436.94459 | -436.943645 | -436.984226 | 30.457 | NC(=O)C1(O)CC1O | NC(=O)C1(O)CC1O | true | CC(C)C1(C)CC1C | C1CC1 | 117.104 | 24.768 | -2.0326 | 3 | 3 |
72,825 | 2.72037 | 1.58001 | 1.29692 | 4.2495 | 72.72 | -0.2551 | 0.0046 | 0.2597 | 1,036.8693 | 0.148589 | -439.082481 | -439.074495 | -439.073551 | -439.115222 | 30.141 | CC12COC1C(=N)OC2 | CC12COC(=N)C1OC2 | false | CC1CCC2(C)CCC12 | N=C1OCC2COC12 | 127.143 | 31.5257 | 0.39897 | 3 | 1 |
15,286 | 2.65125 | 2.08908 | 1.44552 | 3.0188 | 67.14 | -0.2611 | 0.0054 | 0.2665 | 872.586 | 0.105896 | -341.521078 | -341.513208 | -341.512264 | -341.553504 | 28.265 | C#CCN1CC1C#N | C#CCN1CC1C#N | true | CCCC1CC1CC | C1CN1 | 106.128 | 29.807 | -0.17262 | 2 | 0 |
8,053 | 3.58852 | 1.85921 | 1.52176 | 2.0032 | 68.2 | -0.2474 | 0.024 | 0.2713 | 851.907 | 0.118001 | -362.544139 | -362.536919 | -362.535975 | -362.575272 | 28.026 | OC12CN(C1)C2C#C | C#CC1N2CC1(O)C2 | false | CCC1C2CC1(C)C2 | C1C2CN1C2 | 109.128 | 29.1438 | -0.9515 | 2 | 1 |
90,825 | 3.29143 | 1.7923 | 1.56321 | 2.9342 | 72.35 | -0.2378 | 0.0682 | 0.306 | 895.0256 | 0.150859 | -401.891943 | -401.885401 | -401.884457 | -401.922792 | 27.187 | OC1CC2C3C4C1C2N34 | OC1CC2C3C1C1C2N31 | false | CC1CC2C3C1C1C2C31 | C1CC2C3C1C1C2N31 | 123.155 | 30.8068 | -0.568 | 2 | 1 |
100,403 | 2.35984 | 1.12327 | 0.84837 | 1.8748 | 76.34 | -0.2396 | -0.0396 | 0.1999 | 1,386.9355 | 0.156843 | -456.360319 | -456.350139 | -456.349195 | -456.395533 | 36.718 | CC(C=O)N=C(N)CO | CC(C=O)N=C(N)CO | true | CCC(C)CC(C)CC | 130.147 | 34.2342 | -1.0767 | 3 | 2 | |
11,579 | 6.11947 | 0.8321 | 0.78092 | 3.7304 | 79.57 | -0.2493 | -0.0421 | 0.2072 | 1,464.7519 | 0.128537 | -346.585799 | -346.577031 | -346.576086 | -346.620613 | 30.141 | CC(=O)C#CC1CC1 | CC(=O)C#CC1CC1 | true | CC(C)CCC1CC1 | C1CC1 | 108.14 | 31.181 | 0.9888 | 1 | 0 |
113,146 | 3.15965 | 0.74254 | 0.6785 | 0.1731 | 97.6 | -0.2217 | 0.0636 | 0.2853 | 1,823.6104 | 0.202883 | -351.132965 | -351.121609 | -351.120665 | -351.171308 | 40.149 | CCC1CC1(C)C#CC | CC#CC1(C)CC1CC | false | CCCC1(C)CC1CC | C1CC1 | 122.211 | 39.955 | 2.4459 | 0 | 0 |
12,732 | 2.60624 | 2.02151 | 1.66111 | 0.1664 | 81.38 | -0.2547 | 0.0819 | 0.3366 | 951.9178 | 0.200286 | -313.056242 | -313.047865 | -313.046921 | -313.088666 | 32.776 | CC1CC2CCC12C | CC1CC2CCC12C | true | CC1CC2CCC12C | C1CC2CCC12 | 110.2 | 34.612 | 2.4425 | 0 | 0 |
126,833 | 2.92986 | 1.26738 | 0.96946 | 4.6608 | 82.55 | -0.2315 | 0.0094 | 0.2409 | 1,285.6367 | 0.170305 | -399.353419 | -399.343484 | -399.34254 | -399.389411 | 34.671 | CCN1N=NC(C)=C1C | CCn1nnc(C)c1C | false | CCC1CCC(C)C1C | c1c[nH]nn1 | 125.175 | 35.17 | 0.91484 | 3 | 0 |
91,807 | 2.59273 | 1.42822 | 1.21134 | 2.9371 | 81.36 | -0.24 | 0.0665 | 0.3066 | 1,161.1954 | 0.194992 | -404.34632 | -404.337344 | -404.3364 | -404.379581 | 35.46 | CC1CC2NC2(C)C1O | CC1CC2NC2(C)C1O | true | CC1CC2CC2(C)C1C | C1CC2NC2C1 | 127.187 | 35.1165 | 0.1176 | 2 | 2 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.