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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
110,199 | 2.12779 | 1.48708 | 1.04455 | 1.3784 | 87.16 | -0.2609 | 0.074 | 0.3349 | 1,262.8488 | 0.204608 | -388.248387 | -388.238596 | -388.237652 | -388.282605 | 37.559 | CC12CC(C)(C1)C2CO | CC12CC(C)(C1)C2CO | true | CCC1C2(C)CC1(C)C2 | C1C2CC1C2 | 126.199 | 36.0238 | 1.4149 | 1 | 1 |
77,707 | 3.14599 | 1.30582 | 1.09323 | 1.041 | 76.36 | -0.2439 | 0.0533 | 0.2971 | 1,149.0183 | 0.159873 | -419.132634 | -419.124294 | -419.12335 | -419.165582 | 32.518 | OC1C2(CN2)CC11CN1 | OC1C2(CN2)CC12CN2 | false | CC1C2(CC2)CC12CC2 | C1NC12CC1(CN1)C2 | 126.159 | 32.0912 | -1.565 | 3 | 3 |
120,800 | 2.85017 | 0.93229 | 0.78321 | 6.0057 | 77.8 | -0.2458 | 0.0321 | 0.2779 | 1,484.6588 | 0.157962 | -419.167832 | -419.15811 | -419.157166 | -419.203446 | 33.955 | COCC1CN1CC#N | COCC1CN1CC#N | true | CCCC1CC1CCC | C1CN1 | 126.159 | 32.85 | -0.15942 | 3 | 0 |
43,053 | 2.5074 | 2.25113 | 1.64805 | 3.4279 | 63.18 | -0.2267 | -0.0315 | 0.1952 | 833.4414 | 0.11475 | -457.736764 | -457.730608 | -457.729664 | -457.767286 | 24.772 | O=C1C2OC3C2COC13 | O=C1C2OC3C1OCC23 | false | CC1C2CC3C1CCC23 | O=C1C2OC3C1OCC23 | 126.111 | 26.898 | -0.6485 | 3 | 0 |
86,772 | 3.92783 | 0.94477 | 0.81508 | 2.1794 | 74.84 | -0.2495 | -0.0305 | 0.219 | 1,376.5031 | 0.133044 | -421.791606 | -421.782222 | -421.781278 | -421.826372 | 33.853 | OC1CC(CC#C)C1=O | C#CCC1CC(O)C1=O | false | CCCC1CC(C)C1C | O=C1CCC1 | 124.139 | 32.5708 | -0.0404 | 2 | 1 |
32,940 | 6.08798 | 0.83583 | 0.74472 | 1.2917 | 72.63 | -0.2124 | 0.028 | 0.2404 | 1,515.0328 | 0.136143 | -455.174742 | -455.16582 | -455.164876 | -455.209002 | 31.888 | CCOC1=NC=C(N)O1 | CCOc1ncc(N)o1 | false | CCCC1CCC(C)C1 | c1cocn1 | 128.131 | 32.0844 | 0.6555 | 4 | 1 |
128,239 | 2.17475 | 1.60003 | 0.92993 | 4.2142 | 77.39 | -0.2126 | -0.0321 | 0.1804 | 1,197.9816 | 0.111911 | -416.755702 | -416.747253 | -416.746308 | -416.788988 | 30.979 | CNC1=CON=C1C#C | C#Cc1nocc1NC | false | CCC1CCCC1CC | c1cnoc1 | 122.127 | 33.9847 | 0.6976 | 3 | 1 |
115,544 | 2.42678 | 1.20094 | 1.03106 | 4.1647 | 77.16 | -0.2242 | 0.0161 | 0.2403 | 1,260.9067 | 0.158523 | -419.193679 | -419.184112 | -419.183168 | -419.228015 | 35.154 | CNC1CCC1(O)C#N | CNC1CCC1(O)C#N | true | CCC1CCC1(C)CC | C1CCC1 | 126.159 | 32.6445 | -0.37712 | 3 | 2 |
106,835 | 2.33454 | 1.32142 | 1.11001 | 2.3194 | 79.37 | -0.2449 | 0.0829 | 0.3278 | 1,227.6968 | 0.181344 | -424.182765 | -424.173187 | -424.172243 | -424.217469 | 35.505 | COC12CC1(CO)CC2 | COC12CCC1(CO)C2 | false | CCC12CCC1(CC)C2 | C1CC2CC12 | 128.171 | 33.1098 | 0.5478 | 2 | 1 |
24,178 | 4.08372 | 1.69683 | 1.19874 | 1.3614 | 83.1 | -0.1974 | -0.03 | 0.1673 | 958.729 | 0.117377 | -379.747717 | -379.741685 | -379.740741 | -379.77791 | 24.847 | C1=CN2C=NC=CC2=C1 | c1cc2ccncn2c1 | false | C1CCC2CCCC2C1 | c1cc2ccncn2c1 | 118.139 | 35.192 | 1.3343 | 2 | 0 |
2,089 | 4.89946 | 2.49823 | 1.77206 | 1.801 | 62.09 | -0.238 | 0.0338 | 0.2718 | 732.4653 | 0.138387 | -325.804486 | -325.797758 | -325.796814 | -325.835036 | 24.813 | CC1=NCCCO1 | CC1=NCCCO1 | true | CC1CCCCC1 | C1=NCCCO1 | 99.133 | 28.545 | 0.8251 | 2 | 0 |
129,987 | 3.28492 | 1.48066 | 1.02062 | 0.4229 | 65.06 | -0.2191 | -0.0462 | 0.1729 | 1,053.5001 | 0.091972 | -486.121639 | -486.114281 | -486.113337 | -486.153293 | 28.26 | NC1=NC(O)=NNC1=O | Nc1nc(O)n[nH]c1=O | false | CC1CCC(C)C(C)C1 | O=c1cncn[nH]1 | 128.091 | 28.7299 | -1.5473 | 5 | 3 |
85,622 | 3.52527 | 1.07431 | 0.8587 | 2.5502 | 80.23 | -0.2606 | -0.094 | 0.1666 | 1,289.86 | 0.124511 | -400.808283 | -400.799937 | -400.798992 | -400.841837 | 30.295 | CC1CC(=CC1=O)C#N | CC1CC(C#N)=CC1=O | false | CCC1CC(C)C(C)C1 | O=C1C=CCC1 | 121.139 | 32.484 | 1.04528 | 2 | 0 |
73,381 | 2.82359 | 1.70985 | 1.39036 | 4.3565 | 75.07 | -0.2356 | 0.0008 | 0.2365 | 985.2407 | 0.1488 | -401.952192 | -401.944733 | -401.943789 | -401.983795 | 29.628 | CC12CCC3C1N2C3=O | CC12CCC3C(=O)N1C32 | false | CC1C2CCC3(C)C1C23 | O=C1C2CCC3C2N13 | 123.155 | 31.763 | 0.3795 | 1 | 0 |
40,825 | 3.77815 | 1.02256 | 0.85981 | 1.9741 | 78.33 | -0.2507 | 0.0897 | 0.3404 | 1,371.6247 | 0.184608 | -424.212874 | -424.20465 | -424.203706 | -424.246035 | 31.839 | C1CC1C1COCOC1 | C1OCC(C2CC2)CO1 | false | C1CCC(C2CC2)CC1 | C1OCC(C2CC2)CO1 | 128.171 | 32.985 | 1.0169 | 2 | 0 |
1,416 | 4.21935 | 1.83705 | 1.3474 | 3.401 | 56.98 | -0.2856 | -0.0024 | 0.2832 | 856.4029 | 0.100392 | -340.64124 | -340.633541 | -340.632597 | -340.673819 | 25.702 | CC(OC=N)C#N | CC(C#N)OC=N | false | CCCC(C)CC | 98.105 | 24.9437 | 0.52215 | 3 | 1 | |
21,179 | 5.47135 | 1.36731 | 1.11526 | 4.0323 | 69.16 | -0.1981 | 0.0099 | 0.208 | 1,059.0744 | 0.131657 | -376.095628 | -376.087578 | -376.086634 | -376.128364 | 28.364 | CNC1=CN(C)N=N1 | CNc1cn(C)nn1 | false | CCC1CCC(C)C1 | c1c[nH]nn1 | 112.136 | 30.5497 | -0.1432 | 4 | 1 |
106,174 | 3.04306 | 1.4581 | 1.33948 | 2.6558 | 70.96 | -0.2049 | 0.0716 | 0.2765 | 1,034.9034 | 0.148413 | -439.013513 | -439.005829 | -439.004885 | -439.045968 | 29.64 | CNC12C3OC1COC23 | CNC12C3COC1C2O3 | false | CCC12C3CCC1C2C3 | C1OC2C3OC1C23 | 127.143 | 30.1917 | -0.8756 | 3 | 1 |
4,773 | 5.4399 | 1.20254 | 1.06553 | 1.7346 | 76.33 | -0.1691 | 0.0534 | 0.2225 | 1,148.9617 | 0.155055 | -344.022069 | -344.01349 | -344.012545 | -344.055393 | 31.767 | CCC1=CC(N)=CN1 | CCc1cc(N)c[nH]1 | false | CCC1CCC(C)C1 | c1cc[nH]c1 | 110.16 | 34.5831 | 1.1593 | 1 | 2 |
131,562 | 3.1752 | 1.61505 | 1.15867 | 3.5148 | 67.25 | -0.2177 | 0.0142 | 0.2319 | 1,004.8678 | 0.115407 | -453.945634 | -453.938428 | -453.937484 | -453.977468 | 27.459 | OC1COC2=NNC=C12 | OC1COc2n[nH]cc21 | false | CC1CCC2CCCC12 | c1[nH]nc2c1CCO2 | 126.115 | 29.0425 | -0.1645 | 3 | 2 |
13,378 | 5.8399 | 1.0366 | 0.908 | 1.1095 | 78.56 | -0.2242 | 0.0362 | 0.2604 | 1,318.4256 | 0.177191 | -349.010266 | -349.001625 | -349.00068 | -349.044042 | 30.879 | COCC1=CCCC1 | COCC1=CCCC1 | true | CCCC1CCCC1 | C1=CCCC1 | 112.172 | 33.81 | 1.7431 | 1 | 0 |
40,914 | 3.55682 | 1.39146 | 1.34071 | 1.5088 | 81.56 | -0.2342 | 0.0899 | 0.3241 | 1,061.657 | 0.18531 | -387.067191 | -387.05989 | -387.058946 | -387.099029 | 29.909 | C1CC2(CC3CC2C3)O1 | C1CC2(CC3CC2C3)O1 | true | C1CC2(C1)CC1CC2C1 | C1CC2(CC3CC2C3)O1 | 124.183 | 34.131 | 1.5754 | 1 | 0 |
62,501 | 1.88824 | 1.5619 | 1.11689 | 4.2211 | 83.8 | -0.2599 | 0.0111 | 0.271 | 1,178.0641 | 0.144917 | -364.792137 | -364.782433 | -364.781489 | -364.826251 | 35.858 | CC1(C)C(C#C)C1C#N | C#CC1C(C#N)C1(C)C | false | CCC1C(CC)C1(C)C | C1CC1 | 119.167 | 35.207 | 1.41538 | 1 | 0 |
41,577 | 2.86456 | 1.80135 | 1.7563 | 1.2146 | 71.96 | -0.2467 | 0.0745 | 0.3211 | 893.9479 | 0.163679 | -423.014105 | -423.007732 | -423.006788 | -423.044773 | 26.802 | C1OC2C1C1CCC2O1 | C1CC2OC1C1COC21 | false | C1CC2CC1C1CCC21 | C1CC2OC1C1COC21 | 126.155 | 31.125 | 0.5626 | 2 | 0 |
62,497 | 2.10545 | 1.42154 | 1.17763 | 3.2348 | 78.19 | -0.232 | 0.0325 | 0.2645 | 1,155.399 | 0.156898 | -419.2092 | -419.199079 | -419.198135 | -419.243253 | 38.092 | CC1(N)C(C#N)C1(C)O | CC1(N)C(C#N)C1(C)O | true | CCC1C(C)(C)C1(C)C | C1CC1 | 126.159 | 32.3192 | -0.39182 | 3 | 2 |
118,272 | 2.54619 | 0.74818 | 0.60495 | 5.1108 | 84.67 | -0.265 | 0.0418 | 0.3068 | 1,859.8031 | 0.191706 | -404.371899 | -404.360833 | -404.359889 | -404.409463 | 38.489 | CCOC(C)CCC#N | CCOC(C)CCC#N | true | CCCCC(C)CCC | 127.187 | 35.935 | 1.71518 | 2 | 0 | |
77,855 | 2.19823 | 1.63914 | 1.56866 | 5.7939 | 67.49 | -0.2696 | -0.0267 | 0.2429 | 942.91 | 0.1006 | -432.815264 | -432.807349 | -432.806405 | -432.84786 | 28.984 | OC1C2C(C#N)N2C1=N | N#CC1C2C(O)C(=N)N12 | false | CCC1C2C(C)C(C)C12 | N=C1CC2CN12 | 123.115 | 28.7615 | -1.08545 | 3 | 2 |
16,450 | 4.03055 | 1.88772 | 1.6845 | 1.1512 | 70.46 | -0.2327 | 0.0794 | 0.3121 | 837.3803 | 0.154528 | -347.744784 | -347.737915 | -347.736971 | -347.775297 | 28.159 | OC12CC1C1CCC21 | OC12CC1C1CCC12 | false | CC12CC1C1CCC12 | C1CC2C1C1CC21 | 110.156 | 29.2708 | 0.7772 | 1 | 1 |
68,894 | 2.459 | 1.83924 | 1.28202 | 2.4729 | 72.65 | -0.2311 | 0.0158 | 0.247 | 1,010.7473 | 0.147447 | -439.081475 | -439.073152 | -439.072207 | -439.113806 | 32.295 | CC12CC1(O)COC=N2 | CC12CC1(O)COC=N2 | true | CC12CCCCC1(C)C2 | C1=NC2CC2CO1 | 127.143 | 32.4158 | -0.0616 | 3 | 1 |
53,698 | 5.7807 | 0.51051 | 0.48443 | 0.6667 | 90.02 | -0.2409 | 0.0427 | 0.2835 | 2,310.4399 | 0.179836 | -387.03884 | -387.028052 | -387.027107 | -387.077985 | 36.695 | CC#CCOCC1CC1 | CC#CCOCC1CC1 | true | CCCCCCC1CC1 | C1CC1 | 124.183 | 36.993 | 1.4363 | 1 | 0 |
59,978 | 2.53826 | 0.801 | 0.71995 | 0.0549 | 99.66 | -0.2921 | 0.0799 | 0.372 | 1,827.8755 | 0.27259 | -354.778376 | -354.766043 | -354.765099 | -354.816873 | 45.786 | CC(C)CC(C)C(C)C | CC(C)CC(C)C(C)C | true | CC(C)CC(C)C(C)C | 128.259 | 43.457 | 3.3246 | 0 | 0 | |
129,637 | 2.25702 | 1.62381 | 0.98031 | 1.9594 | 64.6 | -0.2133 | 0.0192 | 0.2325 | 1,130.6808 | 0.113217 | -491.076361 | -491.06799 | -491.067046 | -491.109278 | 31.394 | NC1=C(CO)C(O)=NO1 | Nc1onc(O)c1CO | false | CCC1C(C)CCC1C | c1cnoc1 | 130.103 | 28.503 | -0.5453 | 5 | 3 |
25,907 | 4.06836 | 1.07374 | 0.85859 | 2.4767 | 82.77 | -0.218 | -0.027 | 0.191 | 1,342.8669 | 0.147353 | -402.024702 | -402.015837 | -402.014892 | -402.058474 | 32.577 | CC(=O)N1C=CC(C)=C1 | CC(=O)n1ccc(C)c1 | false | CC1CCC(C(C)C)C1 | c1cc[nH]c1 | 123.155 | 35.4695 | 1.45662 | 2 | 0 |
50,471 | 4.44213 | 1.02451 | 0.85653 | 1.3431 | 66.07 | -0.2484 | -0.0463 | 0.2022 | 1,263.0984 | 0.12427 | -475.05811 | -475.049817 | -475.048873 | -475.091717 | 29.743 | O=CC1CNC(=O)CO1 | O=CC1CNC(=O)CO1 | true | CCC1CCC(C)CC1 | O=C1COCCN1 | 129.115 | 28.8137 | -1.2997 | 3 | 1 |
127,423 | 2.92006 | 1.22167 | 0.91655 | 1.5294 | 76.33 | -0.2418 | 0.0007 | 0.2424 | 1,287.027 | 0.147725 | -435.278455 | -435.26885 | -435.267905 | -435.31413 | 33.05 | CN1N=C(C)C(CO)=N1 | Cc1nn(C)nc1CO | false | CCC1CC(C)CC1C | c1cn[nH]n1 | 127.147 | 31.6628 | -0.38418 | 4 | 1 |
87,751 | 4.32449 | 0.81988 | 0.77232 | 3.0062 | 85.2 | -0.2435 | -0.0211 | 0.2224 | 1,533.826 | 0.180855 | -387.079979 | -387.070626 | -387.069682 | -387.11484 | 34.761 | CC1CC11CC(C1)C=O | CC1CC12CC(C=O)C2 | false | CCC1CC2(C1)CC2C | C1CC2(C1)CC2 | 124.183 | 35.002 | 1.6215 | 1 | 0 |
78,715 | 4.59064 | 1.16874 | 1.06297 | 4.6597 | 78.17 | -0.2382 | 0.006 | 0.2442 | 1,142.0519 | 0.137204 | -380.81265 | -380.805142 | -380.804198 | -380.844456 | 29.43 | CC1C2C3C1NC23C#N | CC1C2NC3(C#N)C1C23 | false | CCC12CC3C(C)C1C32 | C1C2NC3C1C23 | 120.155 | 31.4117 | 0.11628 | 2 | 1 |
125,965 | 3.78567 | 1.21323 | 1.02846 | 5.5765 | 75.38 | -0.2185 | 0.0122 | 0.2307 | 1,160.0345 | 0.137422 | -414.155182 | -414.147241 | -414.146297 | -414.18826 | 29.587 | CC1CN1C1=CN=NN1 | CC1CN1c1cnn[nH]1 | false | CC1CC1C1CCCC1 | c1nn[nH]c1N1CC1 | 124.147 | 33.1907 | 0.0132 | 3 | 1 |
27,935 | 2.53555 | 1.3268 | 0.87283 | 4.8194 | 73.97 | -0.1855 | -0.0163 | 0.1692 | 1,232.339 | 0.112899 | -453.989548 | -453.980923 | -453.979979 | -454.022564 | 31.968 | NC1=C(C=O)C=C(O)N1 | Nc1[nH]c(O)cc1C=O | false | CCC1CC(C)CC1C | c1cc[nH]c1 | 126.115 | 32.2574 | 0.115 | 3 | 3 |
18,119 | 4.20775 | 1.9419 | 1.43696 | 1.7064 | 73.57 | -0.2259 | 0.0171 | 0.2429 | 886.0225 | 0.156507 | -347.817636 | -347.810913 | -347.809969 | -347.848646 | 26.206 | C1CC2OCC=C2C1 | C1=C2CCCC2OC1 | false | C1CC2CCCC2C1 | C1=C2CCCC2OC1 | 110.156 | 31.674 | 1.4955 | 1 | 0 |
66,301 | 2.63513 | 1.50291 | 1.19562 | 4.7433 | 66.19 | -0.2434 | -0.0436 | 0.1997 | 1,048.1611 | 0.124088 | -475.072583 | -475.064158 | -475.063214 | -475.105818 | 30.929 | OC1(CCNC1=O)C=O | O=CC1(O)CCNC1=O | false | CCC1(C)CCCC1C | O=C1CCCN1 | 129.115 | 28.6405 | -1.5637 | 3 | 2 |
40,878 | 3.56161 | 1.58352 | 1.39018 | 1.3235 | 71.79 | -0.24 | -0.0007 | 0.2394 | 957.9953 | 0.136748 | -421.75562 | -421.748748 | -421.747804 | -421.786926 | 27.555 | C1CC2(O1)C1OC2C=C1 | C1=CC2OC1C21CCO1 | false | C1CC2(C1)C1CCC2C1 | C1=CC2OC1C21CCO1 | 124.139 | 31.101 | 0.4827 | 2 | 0 |
20,475 | 6.48834 | 1.43065 | 1.26955 | 1.642 | 59.55 | -0.2589 | -0.0103 | 0.2487 | 905.689 | 0.098024 | -394.756512 | -394.750152 | -394.749208 | -394.787741 | 22.811 | C1OC1C1=NNN=C1 | c1n[nH]nc1C1CO1 | false | C1CCC(C2CC2)C1 | c1n[nH]nc1C1CO1 | 111.104 | 25.0757 | -0.124 | 3 | 1 |
125,170 | 3.08703 | 1.49806 | 1.04033 | 2.3754 | 82.79 | -0.2204 | 0.0248 | 0.2452 | 1,160.136 | 0.162517 | -382.112965 | -382.104879 | -382.103935 | -382.146058 | 30.562 | CC1=C2CCCC2=NN1 | Cc1[nH]nc2c1CCC2 | false | CC1CCC2CCCC12 | c1[nH]nc2c1CCC2 | 122.171 | 35.3497 | 1.20682 | 1 | 1 |
132,974 | 3.23074 | 1.35589 | 0.96083 | 6.391 | 72.74 | -0.22 | -0.0149 | 0.2051 | 1,138.2832 | 0.112941 | -461.964885 | -461.957031 | -461.956087 | -461.997744 | 28.878 | CN1C=CC(=O)C=C1F | Cn1ccc(=O)cc1F | false | CC1CCC(C)C(C)C1 | O=c1cc[nH]cc1 | 127.118 | 31.641 | 0.5244 | 2 | 0 |
103,750 | 3.09115 | 1.00232 | 0.88098 | 2.0816 | 82.78 | -0.2358 | 0.063 | 0.2988 | 1,434.8348 | 0.202864 | -425.41255 | -425.401623 | -425.400679 | -425.448046 | 40.796 | CCC1(C)CC1(O)CO | CCC1(C)CC1(O)CO | true | CCC1(C)CC1(C)CC | C1CC1 | 130.187 | 35.0506 | 0.5298 | 2 | 2 |
103,826 | 3.05132 | 0.92476 | 0.86203 | 1.6903 | 86.41 | -0.2256 | 0.0714 | 0.297 | 1,503.7422 | 0.214505 | -405.525712 | -405.514693 | -405.513749 | -405.561386 | 41.018 | CC(C)N1CC1(C)CO | CC(C)N1CC1(C)CO | true | CCC1(C)CC1C(C)C | C1CN1 | 129.203 | 37.3328 | 0.4614 | 2 | 1 |
128,399 | 6.34873 | 0.82379 | 0.74088 | 2.9162 | 78.92 | -0.2043 | 0.004 | 0.2083 | 1,485.8556 | 0.126548 | -430.276272 | -430.267656 | -430.266712 | -430.310593 | 29.942 | CNC=NC1=NNC=N1 | CNC=Nc1nc[nH]n1 | false | CCCCC1CCCC1 | c1nc[nH]n1 | 125.135 | 33.5944 | -0.3161 | 3 | 2 |
75,544 | 2.35207 | 1.6492 | 1.09336 | 1.4766 | 89.09 | -0.2168 | 0.0238 | 0.2406 | 1,181.0674 | 0.196418 | -367.214407 | -367.205963 | -367.205018 | -367.247017 | 33.93 | CC1=CCCCC11CN1 | CC1=CCCCC12CN2 | false | CC1CCCCC12CC2 | C1=CC2(CCC1)CN2 | 123.199 | 38.3417 | 1.4586 | 1 | 1 |
106,468 | 3.3066 | 1.45979 | 1.26325 | 1.1168 | 70.82 | -0.2523 | 0.0113 | 0.2636 | 1,025.3187 | 0.149595 | -439.076711 | -439.069267 | -439.068323 | -439.108461 | 29.72 | OCC12CC(C1)N=CO2 | OCC12CC(C1)N=CO2 | true | CCC12CCCC(C1)C2 | C1=NC2CC(C2)O1 | 127.143 | 32.4158 | -0.0616 | 3 | 1 |
70,974 | 4.3496 | 1.24415 | 1.134 | 0.9685 | 71.78 | -0.2278 | 0.0123 | 0.2401 | 1,060.0146 | 0.11043 | -420.510452 | -420.502887 | -420.501943 | -420.542083 | 30.209 | OC12CC3(OC1C23)C#C | C#CC12CC3(O)C(O1)C23 | false | CCC12CC3C1C3(C)C2 | C1C2OC3C1C23 | 122.123 | 29.4938 | -0.4782 | 2 | 1 |
1,605 | 4.39025 | 2.08156 | 1.5197 | 1.6656 | 52.44 | -0.2949 | -0.1024 | 0.1925 | 759.8649 | 0.087782 | -360.531172 | -360.523616 | -360.522672 | -360.563033 | 25.743 | CC(O)C(=O)C#N | CC(O)C(=O)C#N | true | CCC(C)C(C)C | 99.089 | 22.3008 | -0.54012 | 3 | 1 | |
30,620 | 4.43313 | 1.04825 | 0.85227 | 2.5955 | 73.57 | -0.215 | -0.0213 | 0.1937 | 1,300.679 | 0.125571 | -434.103482 | -434.094782 | -434.093837 | -434.139053 | 30.212 | CNC(=N)C1=COC=N1 | CNC(=N)c1cocn1 | false | CCC(C)C1CCCC1 | c1cocn1 | 125.131 | 32.3914 | 0.21937 | 3 | 2 |
20,627 | 3.96365 | 2.038 | 1.38114 | 2.9404 | 72.37 | -0.2235 | 0.0342 | 0.2577 | 888.6376 | 0.132669 | -342.774983 | -342.767801 | -342.766857 | -342.807599 | 25.738 | CC1=C2CCN2N=C1 | Cc1cnn2c1CC2 | false | CC1CCC2CCC12 | c1cc2n(n1)CC2 | 108.144 | 30.668 | 0.74762 | 2 | 0 |
11,025 | 4.01576 | 1.67353 | 1.40639 | 1.2023 | 73.63 | -0.2191 | 0.0275 | 0.2466 | 940.2284 | 0.15358 | -347.805815 | -347.798155 | -347.797211 | -347.837146 | 30.164 | CC1=CCC2(O)CC12 | CC1=CCC2(O)CC12 | true | CC1CCC2(C)CC12 | C1=CC2CC2C1 | 110.156 | 31.4308 | 1.0874 | 1 | 1 |
93,788 | 2.41876 | 1.45465 | 1.05496 | 3.9058 | 75.6 | -0.2439 | 0.012 | 0.2559 | 1,197.7961 | 0.172223 | -440.329704 | -440.320777 | -440.319833 | -440.363569 | 33.789 | CC1CCC(N)C(=O)O1 | CC1CCC(N)C(=O)O1 | true | CC1CCC(C)C(C)C1 | O=C1CCCCO1 | 129.159 | 32.7634 | 0.0392 | 3 | 1 |
20,637 | 7.11198 | 1.28448 | 1.09542 | 6.9872 | 67.7 | -0.2618 | -0.0266 | 0.2352 | 1,014.3506 | 0.097531 | -357.688554 | -357.681421 | -357.680477 | -357.720387 | 25.234 | CC1=CC(=NN1)C#N | Cc1cc(C#N)n[nH]1 | false | CCC1CCC(C)C1 | c1cn[nH]c1 | 107.116 | 28.0397 | 0.5898 | 2 | 1 |
61,124 | 2.45903 | 1.25989 | 1.02186 | 3.7616 | 63.53 | -0.2814 | -0.0907 | 0.1907 | 1,149.0623 | 0.0969 | -473.842915 | -473.833634 | -473.832689 | -473.877706 | 31.886 | OC(CC#N)(C=O)C=O | N#CCC(O)(C=O)C=O | false | CCCC(C)(CC)CC | 127.099 | 27.3078 | -0.97102 | 4 | 1 | |
118,978 | 3.19498 | 0.95568 | 0.90816 | 1.6529 | 75.09 | -0.2499 | 0.0196 | 0.2695 | 1,367.2532 | 0.170774 | -440.296308 | -440.286896 | -440.285952 | -440.331118 | 34.346 | CC1(CCO)COC=N1 | CC1(CCO)COC=N1 | true | CCCC1(C)CCCC1 | C1=NCCO1 | 129.159 | 34.5518 | 0.186 | 3 | 1 |
81,855 | 2.73284 | 1.43636 | 1.0611 | 1.8952 | 84.53 | -0.2306 | 0.0109 | 0.2415 | 1,215.7776 | 0.180965 | -387.099965 | -387.090726 | -387.089782 | -387.133274 | 35.538 | CC1C2OC2(C)C=C1C | CC1=CC2(C)OC2C1C | false | CC1CC2(C)CC2C1C | C1=CC2OC2C1 | 124.183 | 36.199 | 1.7399 | 1 | 0 |
81,034 | 2.40323 | 1.79138 | 1.31135 | 1.6321 | 77.58 | -0.2399 | 0.0829 | 0.3228 | 1,059.436 | 0.182882 | -424.213148 | -424.20482 | -424.203876 | -424.245257 | 33.476 | CC1C2CC1(C)OCO2 | CC1C2CC1(C)OCO2 | true | CC1C2CCCC1(C)C2 | C1OC2CC(C2)O1 | 128.171 | 33.011 | 1.1578 | 2 | 0 |
98,317 | 4.13371 | 0.82461 | 0.70496 | 0.3423 | 84.8 | -0.2249 | 0.0074 | 0.2322 | 1,633.8014 | 0.169189 | -436.472751 | -436.461984 | -436.46104 | -436.509339 | 36.903 | COC(=N)N(C)C=NC | CN=CN(C)C(=N)OC | false | CCCC(C)C(C)CC | 129.163 | 36.9147 | 0.15747 | 3 | 1 | |
58,972 | 2.31083 | 1.25677 | 0.97361 | 3.0826 | 82.5 | -0.2195 | 0.0229 | 0.2425 | 1,313.4346 | 0.18067 | -424.234087 | -424.223957 | -424.223013 | -424.269569 | 36.399 | CC(O)C1=C(C)COC1 | CC1=C(C(C)O)COC1 | false | CC(C)C1CCCC1C | C1=CCOC1 | 128.171 | 35.1998 | 0.7139 | 2 | 1 |
9,887 | 4.64228 | 1.16213 | 1.07723 | 2.3971 | 65.87 | -0.2541 | 0.0277 | 0.2818 | 1,117.1983 | 0.140891 | -401.008236 | -400.999567 | -400.998623 | -401.042614 | 30.496 | CC1(CNC=O)CO1 | CC1(CNC=O)CO1 | true | CCCCC1(C)CC1 | C1CO1 | 115.132 | 28.4237 | -0.4787 | 2 | 1 |
124,652 | 4.32716 | 0.99819 | 0.89635 | 2.8856 | 74.04 | -0.23 | 0.0141 | 0.2441 | 1,334.0434 | 0.148474 | -435.297487 | -435.288785 | -435.287841 | -435.331299 | 31.885 | CC(C)OC1=NNC=N1 | CC(C)Oc1nc[nH]n1 | false | CC(C)CC1CCCC1 | c1nc[nH]n1 | 127.147 | 32.1467 | 0.5919 | 3 | 1 |
84,699 | 2.81447 | 1.66732 | 1.41283 | 2.7019 | 75.17 | -0.2402 | 0.0046 | 0.2449 | 983.1758 | 0.162362 | -423.038606 | -423.03131 | -423.030366 | -423.069983 | 29.749 | OC1C=CC2COC1C2 | OC1C=CC2COC1C2 | true | CC1CCC2CCC1C2 | C1=CC2COC(C1)C2 | 126.155 | 32.9938 | 0.3222 | 2 | 1 |
5,717 | 4.8632 | 2.00374 | 1.45885 | 1.9832 | 66.93 | -0.19 | 0.0278 | 0.2178 | 818.9595 | 0.122762 | -362.679545 | -362.673547 | -362.672603 | -362.709469 | 23.992 | C1CC2=COC=C2N1 | c1occ2c1CCN2 | false | C1CC2CCCC2C1 | c1occ2c1CCN2 | 109.128 | 30.9017 | 1.2476 | 2 | 1 |
91,431 | 2.93983 | 1.51137 | 1.20536 | 2.6968 | 75.4 | -0.2365 | -0.0013 | 0.2351 | 1,063.8053 | 0.161025 | -423.005321 | -422.997718 | -422.996774 | -423.037118 | 30.674 | OC1CC2CC(O2)C=C1 | OC1C=CC2CC(C1)O2 | false | CC1CCC2CC(C1)C2 | C1=CC2CC(CC1)O2 | 126.155 | 33.0418 | 0.4647 | 2 | 1 |
109,337 | 1.90726 | 1.72503 | 0.92377 | 2.2101 | 77.66 | -0.206 | 0.0033 | 0.2093 | 1,230.6376 | 0.147836 | -439.114848 | -439.1058 | -439.104856 | -439.149272 | 32.222 | OCC1=CCCN1C=O | O=CN1CCC=C1CO | false | CCC1CCCC1CC | C1=CNCC1 | 127.143 | 32.5558 | -0.2753 | 2 | 1 |
99,713 | 1.92216 | 1.41595 | 0.9528 | 3.2832 | 72.54 | -0.2547 | -0.0384 | 0.2162 | 1,285.1995 | 0.155203 | -460.200588 | -460.190051 | -460.189106 | -460.237054 | 36.721 | CC(=O)C(CO)C(C)=O | CC(=O)C(CO)C(C)=O | true | CCC(C(C)C)C(C)C | 130.143 | 31.9378 | -0.2271 | 3 | 1 | |
67,209 | 2.95701 | 1.52414 | 1.22862 | 4.1857 | 65.25 | -0.255 | 0.0248 | 0.2798 | 985.5089 | 0.100817 | -436.613628 | -436.606536 | -436.605592 | -436.645221 | 27.429 | OC12C3OC1C(C#N)C23 | N#CC1C2OC3C1C23O | false | CCC1C2CC3C1C23C | C1C2OC3C1C23 | 123.111 | 26.2038 | -0.73192 | 3 | 1 |
80,225 | 2.13365 | 1.61521 | 1.19294 | 3.3321 | 68.54 | -0.2512 | -0.0411 | 0.2101 | 1,053.8203 | 0.110153 | -457.753974 | -457.74551 | -457.744566 | -457.787304 | 30.515 | OC1C2CC(=O)C12C=O | O=CC12C(=O)CC1C2O | false | CCC12C(C)CC1C2C | O=C1CC2CC12 | 126.111 | 27.6178 | -0.8648 | 3 | 1 |
117,707 | 2.18037 | 0.99641 | 0.82431 | 3.3861 | 83.23 | -0.2385 | -0.0158 | 0.2227 | 1,535.2791 | 0.200867 | -425.439803 | -425.42833 | -425.427386 | -425.477448 | 40.643 | CCOC(C)(C)CC=O | CCOC(C)(C)CC=O | true | CCCC(C)(C)CCC | 130.187 | 36.386 | 1.3905 | 2 | 0 | |
50,879 | 5.68142 | 0.61461 | 0.56423 | 3.2225 | 68.98 | -0.3048 | -0.0437 | 0.2611 | 1,805.5818 | 0.110683 | -453.985887 | -453.976575 | -453.975631 | -454.021612 | 31.279 | N=C(CCC#N)OC=O | N#CCCC(=N)OC=O | false | CCCCC(C)CCC | 126.115 | 29.7227 | 0.44045 | 4 | 1 | |
54,996 | 4.12025 | 1.11831 | 0.99817 | 6.2304 | 68.54 | -0.2482 | 0.0037 | 0.2519 | 1,187.6689 | 0.137767 | -455.147032 | -455.138948 | -455.138004 | -455.179886 | 30.31 | [O-]C(=O)C1NC11C[NH2+]C1 | O=C([O-])C1NC12C[NH2+]C2 | false | CC(C)C1CC12CCC2 | C1NC12C[NH2+]C2 | 128.131 | 26.3211 | -3.9761 | 3 | 2 |
122,589 | 4.22421 | 0.66189 | 0.60034 | 1.186 | 80.93 | -0.2549 | -0.0306 | 0.2243 | 1,889.2639 | 0.180309 | -424.231124 | -424.221139 | -424.220194 | -424.267297 | 35.314 | CCCCC1OCC1=O | CCCCC1OCC1=O | true | CCCCC1CCC1C | O=C1COC1 | 128.171 | 34.272 | 1.1445 | 2 | 0 |
64,762 | 2.93764 | 1.15788 | 1.05933 | 4.1326 | 84.18 | -0.2529 | 0.0103 | 0.2632 | 1,231.0039 | 0.171253 | -366.049352 | -366.040425 | -366.03948 | -366.08313 | 33.778 | CC1(CC#N)CCC=C1 | CC1(CC#N)C=CCC1 | false | CCCC1(C)CCCC1 | C1=CCCC1 | 121.183 | 36.711 | 2.25638 | 1 | 0 |
83,272 | 2.77532 | 1.27395 | 1.1562 | 0.7802 | 77.74 | -0.2263 | 0.0694 | 0.2957 | 1,176.1196 | 0.183203 | -424.207542 | -424.198613 | -424.197668 | -424.241201 | 34.11 | CC1C2CC(O)COC12 | CC1C2CC(O)COC12 | true | CC1CCC2C(C)C2C1 | C1COC2CC2C1 | 128.171 | 33.0178 | 0.4021 | 2 | 1 |
33,636 | 3.18974 | 1.55993 | 1.36293 | 2.855 | 73.74 | -0.2512 | -0.0837 | 0.1674 | 939.8172 | 0.101653 | -395.599111 | -395.592388 | -395.591443 | -395.630219 | 26.311 | N#CC12C3CN=C1NC23 | N#CC12C3=NCC1C2N3 | false | CCC12C3CCC1C2C3 | C1N=C2NC3C1C23 | 119.127 | 30.7617 | -0.48992 | 3 | 1 |
38,892 | 3.49394 | 1.43468 | 1.13446 | 1.3505 | 85.36 | -0.2285 | 0.0177 | 0.2462 | 1,110.7652 | 0.174351 | -365.984855 | -365.977632 | -365.976688 | -366.016376 | 29.769 | C1CC2=CC3NC3CC12 | C1=C2CCC2CC2NC12 | false | C1CC2CC3CC3CC12 | C1=C2CCC2CC2NC12 | 121.183 | 36.1357 | 1.0669 | 1 | 1 |
116,138 | 2.48414 | 1.14257 | 0.82959 | 1.2712 | 89.54 | -0.2339 | 0.0252 | 0.259 | 1,473.9651 | 0.205854 | -388.308887 | -388.299248 | -388.298303 | -388.343333 | 36.336 | CCC1COCC(C)=C1 | CCC1C=C(C)COC1 | false | CCC1CCCC(C)C1 | C1=CCOCC1 | 126.199 | 38.357 | 1.9891 | 1 | 0 |
34,828 | 5.35609 | 1.08071 | 1.00916 | 4.8941 | 71.09 | -0.2637 | 0.0216 | 0.2853 | 1,137.7471 | 0.113376 | -416.711396 | -416.704226 | -416.703282 | -416.743054 | 27.494 | N#CC1C2NC1C21CO1 | N#CC1C2NC1C21CO1 | true | CCC1C2CC1C21CC1 | C1C2NC1C21CO1 | 122.127 | 28.4977 | -0.75082 | 3 | 1 |
117,928 | 2.76435 | 0.7489 | 0.66267 | 4.0922 | 76.01 | -0.2624 | -0.024 | 0.2384 | 1,739.0822 | 0.179272 | -461.373437 | -461.362339 | -461.361395 | -461.411031 | 38.566 | CC(CCO)C(=O)CO | CC(CCO)C(=O)CO | true | CCCC(C)C(C)CC | 132.159 | 32.9596 | -0.4337 | 3 | 2 | |
127,020 | 6.76612 | 0.84351 | 0.75714 | 3.3407 | 64.46 | -0.2497 | 0.0082 | 0.2579 | 1,447.5327 | 0.112257 | -491.087936 | -491.079603 | -491.078659 | -491.121691 | 29.563 | CCOC1=NC(O)=NO1 | CCOc1nc(O)no1 | false | CCCC1CCC(C)C1 | c1ncon1 | 130.103 | 27.1318 | 0.1739 | 5 | 1 |
1,902 | 3.66332 | 3.02423 | 2.27602 | 1.9264 | 57.01 | -0.2549 | 0.0727 | 0.3275 | 637.2812 | 0.125251 | -345.600119 | -345.593712 | -345.592768 | -345.629875 | 25.239 | OC1C2CC1(O)C2 | OC1C2CC1(O)C2 | true | CC1C2CC1(C)C2 | C1C2CC1C2 | 100.117 | 23.6806 | -0.498 | 2 | 2 |
88,671 | 3.66195 | 0.99765 | 0.88191 | 2.8292 | 76.21 | -0.2046 | 0.0708 | 0.2754 | 1,348.387 | 0.17018 | -440.220114 | -440.211092 | -440.210148 | -440.254139 | 34.354 | OC1CC1N1CC(O)C1 | OC1CN(C2CC2O)C1 | false | CC1CC(C2CC2C)C1 | C1CN(C2CC2)C1 | 129.159 | 31.9916 | -1.2039 | 3 | 2 |
85,518 | 2.47428 | 1.54819 | 1.09833 | 1.6122 | 78.49 | -0.2339 | -0.0189 | 0.215 | 1,145.7398 | 0.171389 | -403.153905 | -403.145564 | -403.14462 | -403.18707 | 32.463 | CC1CC(=O)CC2CN12 | CC1CC(=O)CC2CN12 | true | CC1CC(C)C2CC2C1 | O=C1CCN2CC2C1 | 125.171 | 34.197 | 0.422 | 2 | 0 |
55,552 | 2.39258 | 1.40866 | 0.94916 | 3.3086 | 73.6 | -0.2373 | -0.0106 | 0.2267 | 1,212.4709 | 0.137914 | -451.340189 | -451.331259 | -451.330314 | -451.374658 | 32.696 | NC(=O)NC(=N)C1CN1 | N=C(NC(N)=O)C1CN1 | false | CC(C)CC(C)C1CC1 | C1CN1 | 128.135 | 32.2365 | -1.39623 | 3 | 4 |
114,739 | 2.7046 | 1.25938 | 0.98508 | 1.8073 | 84.36 | -0.253 | 0.078 | 0.331 | 1,302.3556 | 0.206383 | -388.29111 | -388.281966 | -388.281022 | -388.325062 | 35.318 | CCC1CC2OC2C1C | CCC1CC2OC2C1C | true | CCC1CC2CC2C1C | C1CC2OC2C1 | 126.199 | 36.223 | 1.8198 | 1 | 0 |
126,042 | 3.91763 | 1.14119 | 1.02461 | 5.1587 | 73.31 | -0.2567 | -0.0378 | 0.2189 | 1,171.363 | 0.124483 | -434.020033 | -434.01216 | -434.011215 | -434.053112 | 28.948 | CC1NC1C1=CN=NO1 | CC1NC1c1cnno1 | false | CC1CC1C1CCCC1 | c1nnoc1C1CN1 | 125.131 | 29.6367 | 0.1024 | 4 | 1 |
120,822 | 3.48185 | 0.69732 | 0.62623 | 3.8328 | 81.55 | -0.2407 | -0.0155 | 0.2252 | 1,818.8953 | 0.17941 | -424.214348 | -424.204012 | -424.203068 | -424.25131 | 36.124 | CCOC1CC1CC=O | CCOC1CC1CC=O | true | CCCC1CC1CCC | C1CC1 | 128.171 | 34.202 | 1.0004 | 2 | 0 |
60,685 | 2.3544 | 1.36996 | 1.21969 | 1.6665 | 73.27 | -0.2315 | -0.0508 | 0.1806 | 1,120.3409 | 0.143722 | -439.061454 | -439.05181 | -439.050866 | -439.096154 | 34.286 | CC(C=O)(C=O)N1CC1 | CC(C=O)(C=O)N1CC1 | true | CCC(C)(CC)C1CC1 | C1CN1 | 127.143 | 32.106 | -0.5415 | 3 | 0 |
86,281 | 2.03769 | 1.52082 | 1.26875 | 3.9743 | 80.05 | -0.2347 | 0.0283 | 0.2631 | 1,138.1068 | 0.170115 | -399.314969 | -399.305017 | -399.304072 | -399.349272 | 36.58 | CN1CC(N)C1(C)C#N | CN1CC(N)C1(C)C#N | true | CCC1(C)C(C)CC1C | C1CNC1 | 125.175 | 34.6234 | -0.45862 | 3 | 1 |
120,048 | 4.09935 | 0.94299 | 0.9135 | 1.5386 | 85.49 | -0.2334 | 0.0943 | 0.3277 | 1,414.6883 | 0.195222 | -367.150597 | -367.142144 | -367.1412 | -367.184203 | 32.78 | CCCC1C2CC3C2N13 | CCCC1C2CC3C2N13 | true | CCCC1C2CC3C1C23 | C1C2CN3C1C23 | 123.199 | 36.218 | 1.2414 | 1 | 0 |
133,528 | 2.1732 | 1.5068 | 1.33666 | 2.384 | 51.35 | -0.3256 | 0.0001 | 0.3257 | 983.3466 | 0.083269 | -584.26219 | -584.253246 | -584.252302 | -584.295917 | 31.915 | CC(O)(C#N)C(F)(F)F | CC(O)(C#N)C(F)(F)F | true | CCC(C)(C)C(C)(C)C | 139.076 | 22.2918 | 0.82328 | 2 | 1 | |
97,034 | 3.14118 | 1.29532 | 0.93383 | 3.3164 | 77.71 | -0.2308 | 0.0103 | 0.2411 | 1,236.7955 | 0.148126 | -435.331142 | -435.32168 | -435.320736 | -435.366034 | 32.986 | CN=C1CNC(=O)N1C | CN=C1CNC(=O)N1C | true | CCC1CCC(C)C1C | N=C1CNC(=O)N1 | 127.147 | 34.5207 | -0.3303 | 2 | 1 |
95,586 | 2.29079 | 1.55352 | 1.11979 | 2.4377 | 78.98 | -0.2499 | 0.0045 | 0.2544 | 1,150.9554 | 0.184337 | -424.236597 | -424.227986 | -424.227042 | -424.269399 | 34.344 | OC1CCC=CCC1O | OC1CC=CCCC1O | false | CC1CCCCCC1C | C1=CCCCCC1 | 128.171 | 35.0046 | 0.4483 | 2 | 2 |
99,842 | 1.69152 | 1.44735 | 1.18632 | 1.298 | 87.1 | -0.2603 | 0.0511 | 0.3114 | 1,264.6685 | 0.20186 | -388.259362 | -388.247928 | -388.246983 | -388.295182 | 42.497 | CC(C)C(C)(CO)C#C | C#CC(C)(CO)C(C)C | false | CCC(C)(CC)C(C)C | 126.199 | 38.8638 | 1.2742 | 1 | 1 | |
65,118 | 3.44288 | 1.13671 | 0.97037 | 1.3253 | 78.06 | -0.2296 | 0.012 | 0.2416 | 1,254.5832 | 0.15827 | -423.008463 | -422.999733 | -422.998788 | -423.042381 | 32.096 | CC1(CO1)C1=CCOC1 | CC1(C2=CCOC2)CO1 | false | CC1(C2CCCC2)CC1 | C1=C(C2CO2)COC1 | 126.155 | 33.259 | 0.7319 | 2 | 0 |
10,393 | 2.43776 | 1.7886 | 1.31405 | 1.2763 | 77.67 | -0.2624 | 0.0717 | 0.3341 | 1,062.1358 | 0.19971 | -350.195239 | -350.185933 | -350.184989 | -350.229055 | 34.691 | CCC1(CO)CCC1 | CCC1(CO)CCC1 | true | CCC1(CC)CCC1 | C1CCC1 | 114.188 | 33.6608 | 1.559 | 1 | 1 |
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