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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
1,117 | 4.45898 | 1.29871 | 1.11497 | 0.6587 | 52.49 | -0.1945 | 0.0443 | 0.2387 | 1,015.4306 | 0.099507 | -377.830859 | -377.821977 | -377.821033 | -377.866584 | 28.935 | NC(=[NH2+])CC([O-])=O | NC(=[NH2+])CC(=O)[O-] | false | CC(C)CC(C)C | 102.093 | 20.7438 | -3.7573 | 2 | 2 | |
112,500 | 3.44286 | 1.00513 | 0.88154 | 4.124 | 70.72 | -0.2732 | -0.056 | 0.2172 | 1,296.5101 | 0.123565 | -437.898709 | -437.889986 | -437.889041 | -437.93293 | 31.211 | OCC1CC(C#N)C1=O | N#CC1CC(CO)C1=O | false | CCC1CC(CC)C1C | O=C1CCC1 | 125.127 | 29.3028 | -0.29252 | 3 | 1 |
28,427 | 3.10206 | 1.36139 | 0.95731 | 0.8222 | 84.04 | -0.2206 | -0.0121 | 0.2086 | 1,228.0161 | 0.148236 | -402.04054 | -402.031864 | -402.030919 | -402.07402 | 32.351 | CC1=CC=C(C)C(O)=N1 | Cc1ccc(C)c(O)n1 | false | CC1CCC(C)C(C)C1 | c1ccncc1 | 123.155 | 35.3758 | 1.40404 | 2 | 1 |
125,527 | 4.98854 | 1.27444 | 1.1529 | 2.4792 | 80.12 | -0.2286 | 0.0039 | 0.2325 | 1,091.29 | 0.137786 | -380.828898 | -380.821688 | -380.820744 | -380.860572 | 28.115 | CC1=NN2C3CC3C2=C1 | Cc1cc2n(n1)C1CC21 | false | CC1CC2C(C1)C1CC21 | c1cc2n(n1)C1CC21 | 120.155 | 33.359 | 1.23352 | 2 | 0 |
54,779 | 3.57311 | 1.26416 | 1.13706 | 2.4524 | 79.77 | -0.2251 | -0.0197 | 0.2054 | 1,136.3265 | 0.159289 | -385.873094 | -385.865036 | -385.864092 | -385.906258 | 31.113 | CC(=O)C1C2CC1C=C2 | CC(=O)C1C2C=CC1C2 | false | CC(C)C1C2CCC1C2 | C1=CC2CC1C2 | 122.167 | 34.908 | 1.3975 | 1 | 0 |
72,729 | 2.5617 | 1.94851 | 1.5648 | 1.3604 | 82.39 | -0.213 | 0.0701 | 0.283 | 958.8593 | 0.184445 | -387.002219 | -386.994939 | -386.993994 | -387.033061 | 31.831 | OC12CCC11CC2CC1 | OC12CCC13CCC2C3 | false | CC12CCC13CCC2C3 | C1CC23CCC2C1C3 | 124.183 | 33.9578 | 1.3114 | 1 | 1 |
27,707 | 3.04743 | 1.29882 | 0.9115 | 1.1536 | 77 | -0.1758 | 0.015 | 0.1908 | 1,186.5697 | 0.101282 | -432.884068 | -432.875544 | -432.8746 | -432.916762 | 32.279 | NC1=C(NC(O)=N1)C#C | C#Cc1[nH]c(O)nc1N | false | CCC1CC(C)CC1C | c1c[nH]cn1 | 123.115 | 32.5999 | -0.3212 | 3 | 3 |
101,827 | 4.67358 | 0.56669 | 0.54632 | 1.353 | 89.9 | -0.2625 | 0.0786 | 0.3411 | 2,113.0813 | 0.227588 | -389.479584 | -389.468554 | -389.46761 | -389.516633 | 40.172 | CC(CO)CCC1CC1 | CC(CO)CCC1CC1 | true | CCC(C)CCC1CC1 | C1CC1 | 128.215 | 38.2078 | 1.805 | 1 | 1 |
11,541 | 6.25157 | 1.00949 | 0.9403 | 1.7054 | 69.41 | -0.2654 | 0.0181 | 0.2835 | 1,286.5312 | 0.151883 | -384.965332 | -384.956428 | -384.955484 | -385.000366 | 31.119 | CCC(=O)OC1CC1 | CCC(=O)OC1CC1 | true | CCC(C)CC1CC1 | C1CC1 | 114.144 | 29.405 | 1.102 | 2 | 0 |
120,283 | 3.12467 | 0.97271 | 0.93184 | 0.1793 | 90.32 | -0.2224 | 0.0231 | 0.2454 | 1,435.3254 | 0.206928 | -351.160315 | -351.151361 | -351.150416 | -351.194457 | 34.608 | CCCC1C2CC=CC12 | CCCC1C2C=CCC21 | false | CCCC1C2CCCC12 | C1=CC2CC2C1 | 122.211 | 39.135 | 2.6086 | 0 | 0 |
7,264 | 4.50617 | 1.21932 | 1.02761 | 4.8792 | 60.28 | -0.2663 | -0.0438 | 0.2226 | 1,105.603 | 0.116853 | -436.984796 | -436.976096 | -436.975152 | -437.018762 | 30.069 | CC(O)C(=O)NC=O | CC(O)C(=O)NC=O | true | CCCC(C)C(C)C | 117.104 | 25.8875 | -1.3602 | 3 | 2 | |
33,224 | 5.49411 | 0.79206 | 0.72578 | 2.7271 | 71.08 | -0.206 | 0.0394 | 0.2454 | 1,517.5258 | 0.137114 | -455.160982 | -455.15239 | -455.151445 | -455.195449 | 30.982 | OCCOC1=CN=CN1 | OCCOc1cnc[nH]1 | false | CCCCC1CCCC1 | c1c[nH]cn1 | 128.131 | 31.1685 | -0.2192 | 3 | 2 |
87,085 | 4.7416 | 0.70127 | 0.67853 | 2.1826 | 87.6 | -0.2338 | -0.0281 | 0.2057 | 1,627.3103 | 0.108907 | -420.543635 | -420.534313 | -420.533369 | -420.577754 | 34.663 | OC1CC1(O)C#CC#C | C#CC#CC1(O)CC1O | false | CCCCC1(C)CC1C | C1CC1 | 122.123 | 32.1826 | -0.8813 | 2 | 2 |
43,363 | 2.35576 | 2.074 | 1.21419 | 3.7411 | 78.64 | -0.2367 | -0.0614 | 0.1752 | 993.8929 | 0.126325 | -400.755286 | -400.748135 | -400.747191 | -400.786875 | 27.82 | O=C1C=CC=CC2CN12 | O=C1C=CC=CC2CN12 | true | CC1CCCCC2CC12 | O=C1C=CC=CC2CN12 | 121.139 | 33.781 | 0.3232 | 1 | 0 |
35,567 | 2.82811 | 1.45919 | 1.2339 | 1.0753 | 79.66 | -0.2449 | 0.0457 | 0.2906 | 1,073.1939 | 0.16037 | -385.853452 | -385.845574 | -385.84463 | -385.886063 | 31.082 | C#CC1CC2OCCC12 | C#CC1CC2OCCC12 | true | CCC1CC2CCCC12 | C1CC2CCC2O1 | 122.167 | 34.787 | 1.0446 | 1 | 0 |
18,124 | 3.565 | 2.02625 | 1.54514 | 1.4946 | 73.14 | -0.2399 | 0.0779 | 0.3179 | 886.4057 | 0.181097 | -349.031993 | -349.025215 | -349.024271 | -349.063055 | 27.175 | C1CC2CCOC2C1 | C1CC2CCOC2C1 | true | C1CC2CCCC2C1 | C1CC2CCOC2C1 | 112.172 | 31.698 | 1.5754 | 1 | 0 |
123,677 | 4.28555 | 1.59024 | 1.38976 | 3.4227 | 66.44 | -0.257 | -0.0121 | 0.2449 | 890.9846 | 0.10378 | -436.614006 | -436.60829 | -436.607346 | -436.644032 | 23.486 | C1C2OC1C1=NOC=C21 | c1onc2c1C1CC2O1 | false | C1CC2C3CC(C3)C2C1 | c1onc2c1C1CC2O1 | 123.111 | 27.687 | 1.1907 | 3 | 0 |
69,684 | 3.26378 | 1.31122 | 1.19747 | 5.2077 | 72.72 | -0.2275 | 0.0171 | 0.2446 | 1,055.9603 | 0.12398 | -400.676398 | -400.668811 | -400.667867 | -400.708262 | 30.043 | OC12CC1C1C(C#N)C21 | N#CC1C2C3CC3(O)C12 | false | CCC1C2C3CC3(C)C12 | C1C2C1C1CC21 | 121.139 | 29.1398 | 0.13678 | 2 | 1 |
52,812 | 2.845 | 1.07567 | 0.91315 | 1.4026 | 88.72 | -0.2239 | 0.0593 | 0.2832 | 1,385.1588 | 0.169545 | -365.944793 | -365.935207 | -365.934263 | -365.980667 | 35.144 | CC#CC1(C)CC2NC12 | CC#CC1(C)CC2NC21 | false | CCCC1(C)CC2CC21 | C1CC2NC12 | 121.183 | 36.8857 | 0.7601 | 1 | 1 |
103,857 | 2.80496 | 1.15508 | 0.94983 | 1.8989 | 82.35 | -0.2424 | 0.0824 | 0.3248 | 1,344.8505 | 0.193099 | -404.312296 | -404.302429 | -404.301485 | -404.347251 | 36.538 | CCC1(C)OC1C1CN1 | CCC1(C)OC1C1CN1 | true | CCC1(C)CC1C1CC1 | C1NC1C1CO1 | 127.187 | 35.3597 | 0.5257 | 2 | 1 |
96,159 | 2.5607 | 1.54933 | 1.06261 | 0.4772 | 78.83 | -0.2329 | 0.0854 | 0.3183 | 1,177.5464 | 0.18364 | -424.209425 | -424.201169 | -424.200224 | -424.241858 | 32.835 | CC1COCC2CC2O1 | CC1COCC2CC2O1 | true | CC1CCCC2CC2C1 | C1COC2CC2CO1 | 128.171 | 33.261 | 0.8102 | 2 | 0 |
28,434 | 3.05822 | 1.3089 | 0.92357 | 1.1192 | 89.8 | -0.1811 | 0.0233 | 0.2045 | 1,263.2441 | 0.161288 | -382.146577 | -382.137815 | -382.136871 | -382.179169 | 34.853 | CC1=CC=C(N)C=C1N | Cc1ccc(N)cc1N | false | CC1CCC(C)C(C)C1 | c1ccccc1 | 122.171 | 40.0038 | 1.15942 | 2 | 2 |
52,989 | 3.34248 | 1.00772 | 0.84098 | 4.346 | 76.69 | -0.2462 | -0.004 | 0.2422 | 1,364.8751 | 0.110783 | -420.599313 | -420.590715 | -420.589771 | -420.634585 | 30.272 | CC#CC12CC1OC2=O | CC#CC12CC1OC2=O | true | CCCC12CC1CC2C | O=C1OC2CC12 | 122.123 | 30.38 | 0.3252 | 2 | 0 |
22,384 | 3.90863 | 1.06782 | 0.95355 | 0.8776 | 82.48 | -0.2394 | 0.0115 | 0.2509 | 1,287.1661 | 0.170872 | -403.120489 | -403.111877 | -403.110933 | -403.153418 | 33.879 | CC12CC1CC(C2)=NO | CC12CC(=NO)CC1C2 | false | CCC1CC2CC2(C)C1 | N=C1CC2CC2C1 | 125.171 | 34.6695 | 1.6366 | 2 | 1 |
66,286 | 2.01075 | 1.69508 | 1.41912 | 2.1144 | 70.27 | -0.2341 | -0.043 | 0.1912 | 1,011.0831 | 0.123222 | -437.85691 | -437.848344 | -437.8474 | -437.889988 | 32.328 | OC1(CNCC1=O)C#C | C#CC1(O)CNCC1=O | false | CCC1(C)CCCC1C | O=C1CCNC1 | 125.127 | 31.6595 | -1.477 | 3 | 2 |
121,204 | 2.55905 | 0.97973 | 0.77215 | 4.2914 | 76.26 | -0.2469 | 0.0233 | 0.2702 | 1,471.8883 | 0.159825 | -419.189696 | -419.18028 | -419.179336 | -419.224824 | 33.581 | OCCC1NCC1C#N | N#CC1CNC1CCO | false | CCCC1CCC1CC | C1CNC1 | 126.159 | 32.5965 | -0.51962 | 3 | 2 |
33,627 | 3.59189 | 1.68159 | 1.46558 | 3.9543 | 65.14 | -0.2763 | -0.0193 | 0.257 | 863.9461 | 0.090685 | -415.513053 | -415.507081 | -415.506137 | -415.543493 | 23.683 | N#CC12C3OC1C1C3N21 | N#CC12C3OC1C1C3N12 | false | CCC12C3CC1C1C3C12 | O1C2C3C1C1C2N31 | 120.111 | 26.42 | -0.90382 | 3 | 0 |
110,180 | 2.82989 | 1.14999 | 0.89675 | 3.3919 | 68.3 | -0.2801 | -0.0063 | 0.2739 | 1,252.848 | 0.110886 | -457.742349 | -457.733692 | -457.732748 | -457.776218 | 31.128 | OCC1C(OC1=O)C#C | C#CC1OC(=O)C1CO | false | CCC1CC(C)C1CC | O=C1CCO1 | 126.111 | 29.2888 | -0.8465 | 3 | 1 |
34,354 | 3.0422 | 1.6197 | 1.3181 | 2.1733 | 65.34 | -0.2726 | -0.005 | 0.2676 | 939.1052 | 0.1011 | -436.61493 | -436.608133 | -436.607188 | -436.64619 | 26.174 | N#CC12COC1C1OC21 | N#CC12COC1C1OC12 | false | CCC12CCC1C1CC12 | C1OC2C1C1OC21 | 123.111 | 26.447 | -0.32382 | 3 | 0 |
124,398 | 3.30981 | 1.14705 | 0.96934 | 2.2369 | 79.54 | -0.2437 | 0.0195 | 0.2631 | 1,233.9156 | 0.136405 | -380.861481 | -380.852852 | -380.851908 | -380.895639 | 32.047 | CC(C#C)C1=NNC=C1 | C#CC(C)c1cc[nH]n1 | false | CCC(C)C1CCCC1 | c1cn[nH]c1 | 120.155 | 35.8357 | 1.1464 | 1 | 1 |
92,111 | 2.7457 | 1.63309 | 1.37456 | 1.6056 | 74.29 | -0.2346 | 0.0736 | 0.3081 | 1,009.8734 | 0.159864 | -422.998281 | -422.990639 | -422.989695 | -423.029892 | 31.214 | CC1OC2CC3(O)C2C13 | CC1OC2CC3(O)C1C23 | false | CC1CC2CC3(C)C1C23 | C1OC2CC3C1C23 | 126.155 | 30.8818 | 0.1545 | 2 | 1 |
88,622 | 3.42677 | 1.11931 | 1.03565 | 1.1928 | 87.2 | -0.2233 | 0.0882 | 0.3115 | 1,285.1916 | 0.194643 | -367.149864 | -367.141196 | -367.140251 | -367.183567 | 33.627 | CC1CN1C1C2CCC12 | CC1CN1C1C2CCC21 | false | CC1CC1C1C2CCC21 | C1CC2C1C2N1CC1 | 123.199 | 36.17 | 1.0989 | 1 | 0 |
11,624 | 5.13412 | 0.85203 | 0.81524 | 1.1848 | 71.94 | -0.2623 | 0.0736 | 0.3359 | 1,457.694 | 0.17505 | -386.120834 | -386.111458 | -386.110513 | -386.155681 | 33.607 | CC(O)CCC1CO1 | CC(O)CCC1CO1 | true | CC(C)CCC1CC1 | C1CO1 | 116.16 | 30.6548 | 0.5462 | 2 | 1 |
72,697 | 2.53167 | 1.97614 | 1.61208 | 1.4496 | 81.85 | -0.2347 | 0.0837 | 0.3184 | 953.6758 | 0.184093 | -387.032876 | -387.025602 | -387.024658 | -387.063793 | 31.458 | CC12CCC11CC(C1)O2 | CC12CCC13CC(C3)O2 | false | CC12CCC13CC(C2)C3 | C1CC23CC(C2)OC13 | 124.183 | 34.179 | 1.7179 | 1 | 0 |
105,197 | 1.82581 | 1.57113 | 1.03918 | 2.7627 | 83.74 | -0.2288 | -0.0131 | 0.2157 | 1,281.8984 | 0.191237 | -404.34476 | -404.334224 | -404.33328 | -404.380275 | 38.498 | CCC1(CN1C)C(C)=O | CCC1(C(C)=O)CN1C | false | CCC1(C(C)C)CC1C | C1CN1 | 127.187 | 36.333 | 0.6696 | 2 | 0 |
96,565 | 2.43869 | 1.45362 | 1.06381 | 2.1619 | 83.54 | -0.2506 | 0.0097 | 0.2603 | 1,221.2746 | 0.195733 | -404.35846 | -404.349671 | -404.348727 | -404.391472 | 34.249 | CC1CCCCOC=N1 | CC1CCCCOC=N1 | true | CC1CCCCCCC1 | C1=NCCCCCO1 | 127.187 | 37.757 | 1.6037 | 2 | 0 |
79,405 | 2.32584 | 1.56443 | 1.44335 | 1.8189 | 86.8 | -0.2207 | 0.0897 | 0.3104 | 1,103.2969 | 0.192776 | -367.137732 | -367.128635 | -367.12769 | -367.170653 | 35.613 | CC1N2C3CC2(C)C13C | CC1N2C3CC2(C)C13C | true | CC1C2C3CC2(C)C13C | C1C2C3CN2C13 | 123.199 | 36.218 | 1.2414 | 1 | 0 |
21,579 | 3.52988 | 2.33797 | 1.40695 | 3.0622 | 65.22 | -0.2104 | -0.0342 | 0.1762 | 806.0524 | 0.098785 | -394.83135 | -394.824821 | -394.823877 | -394.861766 | 25.141 | NC1=CC=NNC1=O | Nc1ccn[nH]c1=O | false | CC1CCCCC1C | O=c1cccn[nH]1 | 111.104 | 29.2701 | -0.6479 | 3 | 2 |
82,975 | 2.38366 | 2.06057 | 1.67776 | 1.1743 | 76.8 | -0.2107 | 0.078 | 0.2887 | 926.5521 | 0.173725 | -403.107108 | -403.099974 | -403.099029 | -403.13839 | 29.262 | CC1C2COC3CN1C23 | CC1C2COC3CN1C32 | false | CC1C2CCC3CC1C32 | C1OC2CN3CC1C23 | 125.171 | 33.186 | 0.0877 | 2 | 0 |
64,518 | 3.54073 | 1.41378 | 1.25864 | 2.9469 | 75.09 | -0.2438 | -0.0232 | 0.2207 | 1,031.8255 | 0.147632 | -401.898765 | -401.890992 | -401.890048 | -401.930971 | 30.031 | CC1(C=O)C2C3CC1N23 | CC1(C=O)C2CC3C1N32 | false | CCC1(C)C2CC3C2C31 | C1C2CC3C1N23 | 123.155 | 31.991 | 0.0303 | 2 | 0 |
79,882 | 2.39036 | 1.73633 | 1.37633 | 1.7022 | 74.49 | -0.2388 | 0.0638 | 0.3026 | 1,015.9481 | 0.158808 | -422.951191 | -422.943017 | -422.942072 | -422.983417 | 32.15 | CC1C2C3OCC3C12O | CC1C2C3OCC3C12O | true | CC1C2C3CCC3C12C | C1OC2C1C1CC12 | 126.155 | 30.8338 | 0.012 | 2 | 1 |
101,915 | 1.92555 | 1.32354 | 0.99318 | 3.2685 | 82.29 | -0.2383 | 0.0345 | 0.2728 | 1,332.8093 | 0.193118 | -404.37679 | -404.366145 | -404.365201 | -404.413355 | 38.194 | CCC(C1CC1)C(N)=O | CCC(C(N)=O)C1CC1 | false | CCC(C(C)C)C1CC1 | C1CC1 | 127.187 | 35.6994 | 0.9079 | 1 | 1 |
43,384 | 2.38579 | 1.97414 | 1.1507 | 4.3969 | 78.61 | -0.2313 | -0.0274 | 0.2039 | 1,049.5982 | 0.150586 | -401.980027 | -401.972622 | -401.971677 | -402.012003 | 28.688 | O=C1C=CCC2CCN12 | O=C1C=CCC2CCN12 | true | CC1CCCC2CCC12 | O=C1C=CCC2CCN12 | 123.155 | 33.875 | 0.5472 | 1 | 0 |
69,592 | 3.35925 | 1.30219 | 1.19836 | 2.1414 | 78.98 | -0.2243 | 0.0775 | 0.3018 | 1,129.032 | 0.171578 | -403.11265 | -403.104495 | -403.10355 | -403.14503 | 32.424 | CC12CC1C1(CN1)CO2 | CC12CC1C1(CN1)CO2 | true | CC12CCC3(CC3)C1C2 | C1C2OCC3(CN3)C12 | 125.171 | 33.1977 | 0.1372 | 2 | 1 |
91,704 | 2.59231 | 1.68535 | 1.47396 | 1.3996 | 81.69 | -0.2375 | 0.0184 | 0.2559 | 1,022.005 | 0.18579 | -387.114929 | -387.107436 | -387.106492 | -387.146467 | 30.982 | CC1CC2CC=CC1O2 | CC1CC2CC=CC1O2 | true | CC1CC2CCCC1C2 | C1=CC2CCC(C1)O2 | 124.183 | 36.199 | 1.7399 | 1 | 0 |
96,087 | 2.44414 | 1.49167 | 1.08237 | 1.9132 | 77.91 | -0.2482 | 0.0723 | 0.3205 | 1,166.9955 | 0.183359 | -424.22359 | -424.214921 | -424.213977 | -424.256357 | 34.723 | OC1CCCC2(O)CC12 | OC1CCCC2(O)CC12 | true | CC1CCCC2(C)CC12 | C1CCC2CC2C1 | 128.171 | 32.9146 | 0.2822 | 2 | 2 |
41,427 | 3.5514 | 1.7983 | 1.43587 | 0.1057 | 85.32 | -0.2722 | 0.1014 | 0.3735 | 967.1226 | 0.187142 | -349.937752 | -349.931371 | -349.930426 | -349.968029 | 28.034 | C1CC23CCC4C2C1C34 | C1CC23CCC4C2C1C43 | false | C1CC23CCC4C2C1C43 | C1CC23CCC4C2C1C43 | 120.195 | 34.861 | 2.0524 | 0 | 0 |
40,991 | 3.8633 | 1.5337 | 1.45694 | 1.5005 | 79.76 | -0.2279 | 0.0815 | 0.3095 | 965.1401 | 0.16151 | -385.780398 | -385.773995 | -385.773051 | -385.810749 | 27.615 | C1CC23C1C1C2COC31 | C1CC23C1C1C2COC13 | false | C1CC2C3C1C21CCC31 | C1CC23C1C1C2COC13 | 122.167 | 31.877 | 1.0412 | 1 | 0 |
91,589 | 2.7168 | 1.50188 | 1.15615 | 4.5589 | 73.23 | -0.2448 | 0.0149 | 0.2597 | 1,083.6809 | 0.147983 | -439.079486 | -439.071157 | -439.070213 | -439.112557 | 31.772 | OC1CC2CC12NC=O | O=CNC12CC1CC2O | false | CCCC12CC1CC2C | C1CC2CC12 | 127.143 | 30.6615 | -0.7443 | 2 | 2 |
84,148 | 2.27257 | 1.60463 | 1.13038 | 1.0611 | 70.31 | -0.2291 | -0.0309 | 0.1982 | 1,106.0362 | 0.135769 | -455.176724 | -455.168048 | -455.167103 | -455.210488 | 31.932 | CC1N=C(N)OC1C=O | CC1N=C(N)OC1C=O | true | CCC1CC(C)CC1C | C1=NCCO1 | 128.131 | 32.0214 | -0.7127 | 4 | 1 |
51,505 | 3.24883 | 1.10128 | 0.87338 | 3.1584 | 72.44 | -0.2229 | -0.0394 | 0.1835 | 1,277.0987 | 0.123172 | -437.934709 | -437.926297 | -437.925353 | -437.968994 | 29.949 | O=CCN1C=CCC1=O | O=CCN1C=CCC1=O | true | CCCC1CCCC1C | O=C1CC=CN1 | 125.127 | 31.534 | -0.0687 | 2 | 0 |
127,484 | 3.17645 | 1.44202 | 0.99922 | 4.1418 | 77.25 | -0.2054 | -0.0515 | 0.1539 | 1,134.0292 | 0.125799 | -434.110688 | -434.102458 | -434.101514 | -434.143611 | 30.735 | CN1N=C(N)C=CC1=O | Cn1nc(N)ccc1=O | false | CC1CCC(C)C(C)C1 | O=c1cccn[nH]1 | 125.131 | 33.8904 | -0.6375 | 4 | 1 |
47,968 | 3.43539 | 0.81206 | 0.68719 | 2.4465 | 72.97 | -0.2891 | -0.0925 | 0.1966 | 1,515.5863 | 0.074605 | -435.431467 | -435.422749 | -435.421805 | -435.466421 | 29.031 | O=CC#CC1(CO1)C#N | N#CC1(C#CC=O)CO1 | false | CCCCC1(CC)CC1 | C1CO1 | 121.095 | 28.136 | -0.51872 | 3 | 0 |
13,451 | 3.32612 | 1.43902 | 1.22996 | 3.274 | 71.45 | -0.2358 | 0.0608 | 0.2966 | 1,071.2389 | 0.176284 | -386.122679 | -386.113521 | -386.112577 | -386.156288 | 33.774 | CC1C(O)C1CCO | CC1C(O)C1CCO | true | CCCC1C(C)C1C | C1CC1 | 116.16 | 30.3636 | -0.0044 | 2 | 2 |
118,688 | 2.23833 | 1.05694 | 0.95349 | 1.0756 | 75.01 | -0.2244 | 0.0505 | 0.2748 | 1,395.6843 | 0.179381 | -461.334511 | -461.323906 | -461.322962 | -461.370109 | 39.148 | CCCC1(O)C(O)C1O | CCCC1(O)C(O)C1O | true | CCCC1(C)C(C)C1C | C1CC1 | 132.159 | 31.8714 | -0.747 | 3 | 3 |
36,967 | 6.58863 | 0.54772 | 0.54167 | 1.1923 | 88.29 | -0.2302 | 0.09 | 0.3201 | 2,108.3796 | 0.205584 | -384.402327 | -384.392629 | -384.391684 | -384.438242 | 35.422 | C(CN1CC1)CN1CC1 | C(CN1CC1)CN1CC1 | true | C(CC1CC1)CC1CC1 | C(CN1CC1)CN1CC1 | 126.203 | 37.497 | 0.0077 | 2 | 0 |
22,964 | 3.62334 | 0.80998 | 0.69574 | 1.9564 | 73.78 | -0.249 | -0.0061 | 0.2429 | 1,605.8864 | 0.144755 | -476.135489 | -476.125802 | -476.124858 | -476.171042 | 33.653 | COCC1OCC1=NO | COCC1OCC1=NO | true | CCCC1CCC1CC | N=C1COC1 | 131.131 | 30.8375 | -0.1382 | 4 | 1 |
129,179 | 3.01664 | 1.30824 | 1.04486 | 5.8896 | 68.8 | -0.2134 | 0.0008 | 0.2142 | 1,108.7847 | 0.102617 | -429.06139 | -429.05335 | -429.052406 | -429.095201 | 28.635 | N=C1NC=NN1CC#N | N#CCn1nc[nH]c1=N | false | CCCC1CCCC1C | N=c1[nH]cn[nH]1 | 123.119 | 28.0454 | -0.78575 | 4 | 2 |
48,419 | 2.24013 | 1.55923 | 1.21449 | 2.1779 | 79.73 | -0.2497 | -0.0299 | 0.2198 | 1,084.5611 | 0.134309 | -384.674875 | -384.666319 | -384.665375 | -384.708358 | 32.025 | O=CC1(CC=CC1)C#C | C#CC1(C=O)CC=CC1 | false | CCC1(CC)CCCC1 | C1=CCCC1 | 120.151 | 35.704 | 1.1549 | 1 | 0 |
17,069 | 3.9723 | 1.46711 | 1.2728 | 0.4774 | 61.1 | -0.2398 | 0.0632 | 0.303 | 969.3084 | 0.129437 | -420.786449 | -420.778777 | -420.777833 | -420.818532 | 28.569 | OCC1C2OC1C2O | OCC1C2OC1C2O | true | CCC1C2CC1C2C | C1C2CC1O2 | 116.116 | 25.2436 | -1.2632 | 3 | 2 |
127,703 | 5.0904 | 1.09209 | 0.94189 | 2.6733 | 73.34 | -0.2327 | -0.0169 | 0.2158 | 1,231.6692 | 0.125827 | -430.20358 | -430.195614 | -430.19467 | -430.237132 | 28.139 | CN1N=NC(=N1)N1CC1 | Cn1nnc(N2CC2)n1 | false | CC1CCC(C2CC2)C1 | C1CN1c1nn[nH]n1 | 125.135 | 31.011 | -0.9699 | 5 | 0 |
101,477 | 3.30768 | 0.98283 | 0.80354 | 1.1017 | 82.62 | -0.2505 | 0.0904 | 0.3409 | 1,509.7147 | 0.205275 | -425.438644 | -425.428557 | -425.427613 | -425.474578 | 36.326 | CCC(C)C1OCCO1 | CCC(C)C1OCCO1 | true | CCC(C)C1CCCC1 | C1COCO1 | 130.187 | 35.147 | 1.4054 | 2 | 0 |
15,716 | 3.30579 | 1.54529 | 1.21169 | 1.7011 | 70.72 | -0.2405 | 0.0678 | 0.3082 | 1,061.5706 | 0.177104 | -386.144195 | -386.135415 | -386.134471 | -386.177788 | 31.865 | CCC1COCC1O | CCC1COCC1O | true | CCC1CCCC1C | C1CCOC1 | 116.16 | 30.6068 | 0.4037 | 2 | 1 |
85,132 | 2.17796 | 1.66765 | 1.16141 | 3.6 | 79.75 | -0.2389 | 0.0366 | 0.2754 | 1,135.92 | 0.171154 | -403.168573 | -403.159684 | -403.15874 | -403.202273 | 33.392 | CC1NC(=O)C11CCC1 | CC1NC(=O)C12CCC2 | false | CC1CC(C)C12CCC2 | O=C1NCC12CCC2 | 125.171 | 33.8887 | 0.675 | 1 | 1 |
122,940 | 5.06723 | 0.49684 | 0.47923 | 3.8623 | 81.66 | -0.2401 | 0.0322 | 0.2723 | 2,269.8937 | 0.192428 | -441.505753 | -441.494533 | -441.493589 | -441.543782 | 38.211 | CN(CCCCO)C=O | CN(C=O)CCCCO | false | CCCCCC(C)CC | 131.175 | 35.0138 | -0.1529 | 2 | 1 | |
132,950 | 2.401 | 1.8046 | 1.03126 | 3.9596 | 65.63 | -0.2184 | -0.0442 | 0.1742 | 1,033.8508 | 0.089597 | -497.880789 | -497.873464 | -497.87252 | -497.912474 | 28.083 | NC1=COC=C(F)C1=O | Nc1cocc(F)c1=O | false | CC1CCCC(C)C1C | O=c1ccocc1 | 129.09 | 29.3484 | 0.3611 | 3 | 1 |
74,184 | 2.50238 | 1.66455 | 1.09034 | 5.3331 | 76.29 | -0.2541 | -0.0404 | 0.2137 | 1,100.1108 | 0.136495 | -421.864874 | -421.857118 | -421.856174 | -421.897158 | 29.831 | CC1=CC(=O)OC2CC12 | CC1=CC(=O)OC2CC12 | true | CC1CC(C)C2CC2C1 | O=C1C=CC2CC2O1 | 124.139 | 31.744 | 0.878 | 2 | 0 |
121,972 | 6.27555 | 0.5478 | 0.52384 | 0.8422 | 82.59 | -0.2518 | 0.0462 | 0.298 | 2,101.7106 | 0.178458 | -424.17787 | -424.16664 | -424.165696 | -424.215218 | 39.183 | COCCC(O)CC#C | C#CCC(O)CCOC | false | CCCCC(C)CCC | 128.171 | 35.9498 | 0.4071 | 2 | 1 | |
2,185 | 3.86842 | 2.49421 | 1.67658 | 3.7929 | 62.62 | -0.2392 | 0.0405 | 0.2797 | 768.9361 | 0.136329 | -325.808754 | -325.801157 | -325.800213 | -325.840453 | 26.818 | CC1CC(=O)N1C | CC1CC(=O)N1C | true | CC1CC(C)C1C | O=C1CCN1 | 99.133 | 26.849 | 0.237 | 1 | 0 |
41,353 | 2.73484 | 1.80899 | 1.64148 | 1.7046 | 80.88 | -0.2376 | 0.0813 | 0.3189 | 949.9549 | 0.186796 | -387.059277 | -387.052556 | -387.051612 | -387.089867 | 29.216 | C1CC23CCC(OC2)C13 | C1CC23CCC2C1OC3 | false | C1CC23CCC1C2CC3 | C1CC23CCC2C1OC3 | 124.183 | 34.131 | 1.5754 | 1 | 0 |
10,253 | 3.32207 | 1.75251 | 1.17727 | 5.3061 | 53.61 | -0.2648 | -0.0507 | 0.2141 | 923.8636 | 0.082512 | -451.863514 | -451.855572 | -451.854628 | -451.89638 | 27.181 | NC(=O)N(C=O)C=O | NC(=O)N(C=O)C=O | true | CCC(CC)C(C)C | 116.076 | 23.5504 | -1.3201 | 3 | 1 | |
14,909 | 4.54293 | 1.55721 | 1.26776 | 4.9495 | 67.21 | -0.2725 | -0.0067 | 0.2658 | 937.089 | 0.120258 | -362.673539 | -362.66657 | -362.665625 | -362.704947 | 25.933 | N#CC1OCCC=C1 | N#CC1C=CCCO1 | false | CCC1CCCCC1 | C1=CCOCC1 | 109.128 | 29.11 | 0.85508 | 2 | 0 |
16,915 | 3.80811 | 1.73335 | 1.36529 | 1.2274 | 70.67 | -0.2213 | 0.0757 | 0.2969 | 935.7246 | 0.167698 | -365.040876 | -365.033574 | -365.032629 | -365.072114 | 29.024 | OC1CCN2CC2C1 | OC1CCN2CC2C1 | true | CC1CCC2CC2C1 | C1CCN2CC2C1 | 113.16 | 30.6018 | -0.1747 | 2 | 1 |
127,559 | 3.07798 | 1.45933 | 1.00228 | 3.7847 | 78.57 | -0.2288 | -0.0499 | 0.179 | 1,146.0659 | 0.124097 | -434.076086 | -434.067496 | -434.066552 | -434.111023 | 30.344 | CN1N=CC(=O)C(C)=N1 | Cc1nn(C)ncc1=O | false | CC1CCC(C)C(C)C1 | O=c1cn[nH]nc1 | 125.131 | 32.01 | -0.51628 | 4 | 0 |
51,522 | 4.41437 | 0.74172 | 0.70586 | 3.0718 | 77.49 | -0.2601 | -0.033 | 0.2271 | 1,572.4433 | 0.146771 | -401.963275 | -401.954223 | -401.953278 | -401.998692 | 31.934 | O=CCC1CC(C1)C#N | N#CC1CC(CC=O)C1 | false | CCCC1CC(CC)C1 | C1CCC1 | 123.155 | 32.508 | 1.12518 | 2 | 0 |
89,220 | 3.10632 | 1.58109 | 1.28152 | 2.5137 | 73.59 | -0.2324 | 0.0682 | 0.3005 | 1,028.491 | 0.160147 | -422.994173 | -422.986569 | -422.985625 | -423.025868 | 30.905 | CC12CC(O)C3OC1C23 | CC12CC(O)C3OC1C32 | false | CC1CC2(C)C3CC1C32 | C1CC2C3OC1C23 | 126.155 | 30.8818 | 0.1545 | 2 | 1 |
39,902 | 2.52033 | 1.74125 | 1.5584 | 1.7278 | 80.34 | -0.2508 | 0.0804 | 0.3313 | 992.5778 | 0.186026 | -387.092873 | -387.085566 | -387.084622 | -387.124305 | 30.181 | C1OC11C2CCC1CC2 | C1CC2CCC1C21CO1 | false | C1CC2CCC1C21CC1 | C1CC2CCC1C21CO1 | 124.183 | 34.131 | 1.5754 | 1 | 0 |
44,593 | 3.35224 | 1.765 | 1.42 | 3.0965 | 74.54 | -0.2301 | -0.0458 | 0.1842 | 908.1675 | 0.126186 | -400.697723 | -400.691264 | -400.69032 | -400.728425 | 26.231 | O=C1CN2C3CC=C1C23 | O=C1CN2C3CC=C1C32 | false | CC1CC2C3CCC1C32 | O=C1CN2C3CC=C1C32 | 121.139 | 31.989 | -0.048 | 2 | 0 |
90,033 | 2.62834 | 1.41664 | 1.11815 | 1.5885 | 78.23 | -0.2368 | 0.068 | 0.3047 | 1,165.5659 | 0.181731 | -424.199554 | -424.190584 | -424.18964 | -424.233301 | 34.527 | CC1COC11CC(O)C1 | CC1COC12CC(O)C2 | false | CC1CC2(CCC2C)C1 | C1CC2(C1)CCO2 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
92,923 | 2.43805 | 1.41491 | 1.06589 | 4.5673 | 82.2 | -0.2261 | -0.0003 | 0.2257 | 1,184.5349 | 0.160762 | -382.084136 | -382.075679 | -382.074735 | -382.11726 | 31.89 | CN1CC=CC(C1)C#N | CN1CC=CC(C#N)C1 | false | CCC1CCCC(C)C1 | C1=CCNCC1 | 122.171 | 35.74 | 0.62778 | 2 | 0 |
96,118 | 2.0956 | 1.74137 | 1.20259 | 1.446 | 84.99 | -0.2357 | 0.0835 | 0.3193 | 1,155.5836 | 0.206343 | -388.291724 | -388.282756 | -388.281812 | -388.324719 | 35.657 | CC1CCOC2CC12C | CC1CCOC2CC12C | true | CC1CCCC2CC12C | C1COC2CC2C1 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
20,189 | 3.4311 | 2.61265 | 2.01935 | 1.6385 | 66.43 | -0.2312 | 0.0833 | 0.3145 | 726.7922 | 0.14568 | -363.81225 | -363.806332 | -363.805388 | -363.841939 | 24.294 | C1C2COCC3C2N13 | C1OCC2C3C1CN23 | false | C1CC2CC3C(C1)C23 | C1OCC2C3C1CN23 | 111.144 | 28.591 | -0.3008 | 2 | 0 |
118,853 | 2.26103 | 0.99772 | 0.78882 | 1.0973 | 83.51 | -0.2427 | 0.0805 | 0.3231 | 1,566.4093 | 0.202649 | -425.404346 | -425.3933 | -425.392356 | -425.441082 | 39.761 | CCOC1(C)CC1CO | CCOC1(C)CC1CO | true | CCCC1(C)CC1CC | C1CC1 | 130.187 | 35.2238 | 0.7938 | 2 | 1 |
24,279 | 4.1359 | 1.70778 | 1.32818 | 4.7541 | 69.28 | -0.2054 | 0.0396 | 0.2451 | 913.6606 | 0.116073 | -416.815455 | -416.809329 | -416.808385 | -416.845901 | 24.892 | C1C2OC3=NC=CN3C12 | c1cn2c(n1)OC1CC12 | false | C1CC2CC3CC3C2C1 | c1cn2c(n1)OC1CC12 | 122.127 | 30.297 | 0.5889 | 3 | 0 |
55,718 | 2.28869 | 1.43661 | 1.01398 | 3.0515 | 74.81 | -0.2452 | 0.016 | 0.2613 | 1,177.0758 | 0.134888 | -417.977633 | -417.968374 | -417.96743 | -418.012363 | 34.265 | NC(=O)CC1(CN1)C#C | C#CC1(CC(N)=O)CN1 | false | CCC1(CC(C)C)CC1 | C1CN1 | 124.143 | 33.3781 | -1.163 | 2 | 2 |
26,849 | 2.95938 | 1.45708 | 0.98832 | 4.8934 | 81.82 | -0.2201 | -0.0607 | 0.1594 | 1,176.3842 | 0.135478 | -418.050802 | -418.041914 | -418.04097 | -418.085547 | 31.57 | CC1=C(C)C=NC(=N)O1 | Cc1cnc(=N)oc1C | false | CC1CCC(C)C(C)C1 | N=c1nccco1 | 124.143 | 31.8317 | 0.77091 | 3 | 1 |
62,336 | 3.66773 | 1.17389 | 1.1385 | 3.7137 | 76.83 | -0.2512 | -0.0233 | 0.2279 | 1,116.1701 | 0.121785 | -400.693018 | -400.684591 | -400.683647 | -400.725758 | 32.016 | CC1(C#C)C2CC(=O)N12 | C#CC1(C)C2CC(=O)N21 | false | CCC1(C)C2CC(C)C21 | O=C1CC2CN12 | 121.139 | 32.489 | -0.0072 | 1 | 0 |
64,557 | 2.99856 | 1.49363 | 1.12582 | 1.0341 | 59.52 | -0.2683 | -0.0694 | 0.1989 | 1,007.6906 | 0.086033 | -493.627719 | -493.62012 | -493.619175 | -493.659932 | 28.341 | OC1(C=O)C2OC1C2=O | O=CC1(O)C2OC1C2=O | false | CCC1(C)C2CC1C2C | O=C1C2CC1O2 | 128.083 | 24.6818 | -1.7335 | 4 | 1 |
80,611 | 2.13216 | 1.8646 | 1.47097 | 1.466 | 77.31 | -0.2523 | 0.069 | 0.3213 | 1,018.665 | 0.183056 | -424.215175 | -424.206703 | -424.205759 | -424.247293 | 34.665 | CC1(O)C2CC(C2)C1O | CC1(O)C2CC(C2)C1O | true | CC1C2CC(C2)C1(C)C | C1CC2CC1C2 | 128.171 | 32.8446 | 0.1381 | 2 | 2 |
77,015 | 2.30816 | 1.25709 | 0.97337 | 4.9335 | 79.43 | -0.2474 | 0.0142 | 0.2616 | 1,245.4412 | 0.133675 | -380.814886 | -380.805462 | -380.804518 | -380.849715 | 33.963 | CC1C(C#C)N1CC#N | C#CC1C(C)N1CC#N | false | CCCC1C(C)C1CC | C1CN1 | 120.155 | 34.402 | 0.21588 | 2 | 0 |
36,733 | 4.12984 | 0.80186 | 0.77738 | 1.6563 | 78.22 | -0.2468 | 0.0301 | 0.2769 | 1,517.7654 | 0.157961 | -422.977198 | -422.96798 | -422.967036 | -423.012703 | 33.011 | C#CCOC1CCOC1 | C#CCOC1CCOC1 | true | CCCCC1CCCC1 | C1CCOC1 | 126.155 | 34.009 | 0.4251 | 2 | 0 |
29,546 | 3.42174 | 1.79795 | 1.17864 | 4.88 | 64.82 | -0.2144 | 0.0158 | 0.2302 | 938.4045 | 0.091576 | -452.768706 | -452.762101 | -452.761157 | -452.799559 | 25.674 | OC1=COC2=NC=CN12 | Oc1coc2nccn12 | false | CC1CCC2CCCC12 | c1cn2ccoc2n1 | 124.099 | 29.1228 | 0.6329 | 4 | 1 |
21,354 | 5.60739 | 2.20218 | 1.5812 | 5.2913 | 62.74 | -0.2005 | -0.0192 | 0.1814 | 720.4594 | 0.087897 | -373.696899 | -373.691343 | -373.690399 | -373.726225 | 22.04 | N1C=C2NN=NC2=C1 | c1[nH]cc2[nH]nnc12 | false | C1CC2CCCC2C1 | c1[nH]cc2[nH]nnc12 | 108.104 | 28.2394 | 0.286 | 2 | 2 |
26,491 | 3.75059 | 1.21761 | 1.03959 | 2.6432 | 74.62 | -0.2155 | 0.0263 | 0.2418 | 1,152.3721 | 0.137609 | -418.02737 | -418.019493 | -418.018549 | -418.060396 | 30.326 | OC1(CC1)C1=CN=CN1 | OC1(c2cnc[nH]2)CC1 | false | CC1(C2CCCC2)CC1 | c1ncc(C2CC2)[nH]1 | 124.143 | 31.7185 | 0.3911 | 2 | 2 |
734 | 9.44739 | 3.63796 | 2.67033 | 3.1055 | 46.94 | -0.2565 | 0.011 | 0.2675 | 474.9449 | 0.087311 | -281.505078 | -281.499734 | -281.49879 | -281.534576 | 18.063 | CC1=NC=NN1 | Cc1ncn[nH]1 | false | CC1CCCC1 | c1nc[nH]n1 | 83.094 | 21.1197 | 0.11312 | 2 | 1 |
74,388 | 3.11409 | 1.52901 | 1.18265 | 0.2235 | 88.56 | -0.2075 | 0.0169 | 0.2244 | 1,125.8574 | 0.182764 | -349.913061 | -349.905022 | -349.904078 | -349.944985 | 32.779 | CC1=CC2(C)C3CC2C13 | CC1=CC2(C)C3CC2C13 | true | CC1CC2(C)C3CC2C13 | C1=CC2C3CC2C13 | 120.195 | 36.951 | 2.2185 | 0 | 0 |
119,488 | 4.02862 | 0.93588 | 0.87368 | 2.8543 | 82.91 | -0.1967 | 0.0725 | 0.2692 | 1,430.5877 | 0.182149 | -383.163362 | -383.15459 | -383.153646 | -383.197232 | 33.881 | CCCC12NC1C1NC21 | CCCC12NC1C1NC12 | false | CCCC12CC1C1CC12 | N1C2C1C1NC21 | 124.187 | 35.2744 | -0.1489 | 2 | 2 |
42,892 | 2.68501 | 1.56002 | 1.22996 | 3.1582 | 80 | -0.2317 | -0.0093 | 0.2224 | 1,077.1117 | 0.159902 | -385.870909 | -385.863069 | -385.862125 | -385.903405 | 30.536 | O=C1C2CC2C11CCC1 | O=C1C2CC2C12CCC2 | false | CC1C2CC2C12CCC2 | O=C1C2CC2C12CCC2 | 122.167 | 32.888 | 1.3755 | 1 | 0 |
86,639 | 2.27982 | 1.32344 | 0.92433 | 2.8835 | 76.74 | -0.2464 | -0.0368 | 0.2095 | 1,284.2973 | 0.15795 | -423.077896 | -423.068938 | -423.067993 | -423.112176 | 32.886 | CC1CC(C=O)C(=O)C1 | CC1CC(=O)C(C=O)C1 | false | CCC1CC(C)CC1C | O=C1CCCC1 | 126.155 | 32.959 | 0.8005 | 2 | 0 |
79,648 | 2.56811 | 1.56614 | 1.20655 | 5.4298 | 78.09 | -0.2456 | -0.001 | 0.2447 | 1,064.0748 | 0.136157 | -380.78756 | -380.779645 | -380.778701 | -380.819881 | 30.44 | CC1C2C3CN3C12C#N | CC1C2C3CN3C12C#N | true | CCC12C(C)C1C1CC12 | C1C2C1N1CC21 | 120.155 | 31.492 | 0.21248 | 2 | 0 |
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