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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
71,036 | 3.83514 | 1.65477 | 1.36293 | 1.1916 | 75 | -0.2224 | 0.0828 | 0.3052 | 952.1214 | 0.1494 | -401.841644 | -401.834945 | -401.834001 | -401.872181 | 28.397 | OC12CC34CCN(C13)C24 | OC12CC34CCN(C13)C24 | true | CC12CC34CCC(C13)C24 | C1CC23CC4C2N1C43 | 123.155 | 30.8988 | -0.4223 | 2 | 1 |
50,188 | 2.34873 | 1.65243 | 1.19263 | 3.9529 | 75.9 | -0.2358 | 0.0185 | 0.2543 | 1,047.3332 | 0.123463 | -400.694987 | -400.686913 | -400.685969 | -400.727955 | 30.194 | O=CN1CC2C(C#C)C12 | C#CC1C2CN(C=O)C12 | false | CCC1CC2C(CC)C12 | C1NC2CC12 | 121.139 | 32.371 | -0.2938 | 1 | 0 |
15,632 | 3.27009 | 1.61381 | 1.15196 | 2.3626 | 70.62 | -0.2247 | 0.0262 | 0.2509 | 1,044.0782 | 0.152805 | -384.940073 | -384.931522 | -384.930578 | -384.973393 | 30.661 | CC1OCC=C1CO | CC1OCC=C1CO | true | CCC1CCCC1C | C1=CCOC1 | 114.144 | 30.5828 | 0.3238 | 2 | 1 |
48,282 | 2.45909 | 1.02908 | 0.80859 | 2.0831 | 74.31 | -0.2316 | -0.0541 | 0.1776 | 1,425.6521 | 0.144774 | -439.068568 | -439.059121 | -439.058176 | -439.104352 | 33.275 | O=CC(NC1CC1)C=O | O=CC(C=O)NC1CC1 | false | CCC(CC)CC1CC1 | C1CC1 | 127.143 | 32.0737 | -0.4952 | 3 | 1 |
128,994 | 4.14343 | 1.6413 | 1.17561 | 0.896 | 76.21 | -0.2336 | -0.0444 | 0.1892 | 953.4592 | 0.106501 | -395.795748 | -395.789802 | -395.788858 | -395.825915 | 23.937 | N1N=CC2=C1C=NC=C2 | c1cc2cn[nH]c2cn1 | false | C1CCC2CCCC2C1 | c1cc2cn[nH]c2cn1 | 119.127 | 33.8887 | 0.9579 | 2 | 1 |
17,676 | 4.24589 | 1.36881 | 1.32837 | 1.2603 | 68.71 | -0.2428 | 0.0811 | 0.3239 | 1,013.9272 | 0.152358 | -384.904062 | -384.895821 | -384.894877 | -384.936453 | 31.111 | CC1CC1(O)C1CO1 | CC1CC1(O)C1CO1 | true | CC1CC1(C)C1CC1 | C1CC1C1CO1 | 114.144 | 28.4708 | 0.1561 | 2 | 1 |
77,227 | 3.55074 | 1.08607 | 0.90418 | 1.3594 | 72.85 | -0.2442 | -0.0367 | 0.2075 | 1,244.2585 | 0.122011 | -437.825591 | -437.816584 | -437.81564 | -437.860074 | 32.475 | OC1C(NC1C#C)C=O | C#CC1NC(C=O)C1O | false | CCC1CC(CC)C1C | C1CNC1 | 125.127 | 31.6155 | -1.4802 | 3 | 2 |
65,533 | 2.82443 | 1.56639 | 1.32223 | 2.7727 | 74.91 | -0.2663 | 0.0307 | 0.297 | 1,012.5774 | 0.148938 | -401.947487 | -401.939819 | -401.938875 | -401.979328 | 30.306 | CC1(CC2CC1O2)C#N | CC1(C#N)CC2CC1O2 | false | CCC1(C)CC2CC1C2 | C1CC2CC1O2 | 123.155 | 31.615 | 1.07748 | 2 | 0 |
64,247 | 3.06952 | 1.19981 | 1.14442 | 1.4282 | 85.56 | -0.2367 | 0.0831 | 0.3198 | 1,236.6931 | 0.205038 | -388.295675 | -388.286332 | -388.285388 | -388.329688 | 36.524 | CC1(C)CC2(CC2)CO1 | CC1(C)CC2(CC2)CO1 | true | CC1(C)CCC2(CC2)C1 | C1CC2(CC2)CO1 | 126.199 | 36.315 | 1.9655 | 1 | 0 |
31,348 | 3.42843 | 1.13625 | 0.91013 | 7.9187 | 78.25 | -0.2266 | -0.0211 | 0.2055 | 1,276.1375 | 0.13772 | -418.074912 | -418.066644 | -418.0657 | -418.10842 | 30.479 | CCC1=CC(=O)N=CN1 | CCc1cc(=O)nc[nH]1 | false | CCC1CCCC(C)C1 | O=c1cc[nH]cn1 | 124.143 | 34.2357 | 0.3323 | 2 | 1 |
118,682 | 2.02235 | 1.01542 | 0.93583 | 0.0553 | 96.67 | -0.2483 | 0.0789 | 0.3272 | 1,554.9048 | 0.249933 | -353.561457 | -353.549749 | -353.548805 | -353.598016 | 43.244 | CCCC1(C)C(C)C1C | CCCC1(C)C(C)C1C | true | CCCC1(C)C(C)C1C | C1CC1 | 126.243 | 41.343 | 3.0786 | 0 | 0 |
123,746 | 5.00031 | 1.01585 | 0.97487 | 3.4927 | 77.29 | -0.257 | 0.0088 | 0.2658 | 1,251.6045 | 0.151228 | -398.143329 | -398.135868 | -398.134924 | -398.176582 | 27.839 | C1CC(C1)N1C=NC=N1 | c1ncn(C2CCC2)n1 | false | C1CCC(C2CCC2)C1 | c1ncn(C2CCC2)n1 | 123.159 | 32.91 | 1.0031 | 3 | 0 |
125,462 | 7.17647 | 0.86128 | 0.78018 | 4.4358 | 62.6 | -0.2905 | -0.0425 | 0.248 | 1,368.203 | 0.087888 | -489.908492 | -489.900363 | -489.899419 | -489.942624 | 27.251 | CC1=NC(OC=O)=NO1 | Cc1nc(OC=O)no1 | false | CCCC1CCC(C)C1 | c1ncon1 | 128.087 | 25.727 | -0.08678 | 5 | 0 |
124,758 | 2.68503 | 1.29463 | 1.0599 | 1.8847 | 64.6 | -0.2461 | -0.0452 | 0.201 | 1,144.2572 | 0.110726 | -491.054154 | -491.045426 | -491.044482 | -491.088221 | 31.312 | CC(O)C1=C(O)N=NO1 | CC(O)c1onnc1O | false | CC(C)C1CCCC1C | c1conn1 | 130.103 | 26.5966 | -0.1715 | 5 | 2 |
11,599 | 6.04298 | 0.87699 | 0.80174 | 1.8766 | 65.38 | -0.2471 | 0.032 | 0.2791 | 1,378.8133 | 0.140768 | -401.013274 | -401.004175 | -401.003231 | -401.048911 | 30.995 | NC(=O)CCC1CO1 | NC(=O)CCC1CO1 | true | CC(C)CCC1CC1 | C1CO1 | 115.132 | 28.1684 | -0.3493 | 2 | 1 |
56,388 | 3.14456 | 0.73327 | 0.61641 | 2.9808 | 85.77 | -0.2575 | -0.0497 | 0.2077 | 1,778.2534 | 0.131408 | -384.64648 | -384.635885 | -384.634941 | -384.684392 | 36.302 | CC(C#C)C#CC(C)=O | C#CC(C)C#CC(C)=O | false | CCC(C)CCC(C)C | 120.151 | 36.454 | 0.8481 | 1 | 0 | |
826 | 5.69142 | 2.88373 | 2.88354 | 2.0892 | 30.55 | -0.3166 | 0.0022 | 0.3188 | 466.6507 | 0.033373 | -414.351653 | -414.346269 | -414.345325 | -414.38067 | 18.453 | FC(F)(F)C#C | C#CC(F)(F)F | false | CCC(C)(C)C | 94.035 | 14.888 | 1.1819 | 0 | 0 | |
48,874 | 3.48828 | 1.63108 | 1.41181 | 1.936 | 68.31 | -0.2585 | -0.0436 | 0.2148 | 910.2036 | 0.113218 | -416.767001 | -416.760157 | -416.759213 | -416.799037 | 26.191 | O=CC12CC3C1N3C=N2 | O=CC12CC3C1N3C=N2 | true | CCC12CCC3C(C1)C32 | C1=NC2CC3C2N13 | 122.127 | 31.319 | -0.5775 | 3 | 0 |
68,571 | 2.65111 | 1.87187 | 1.49766 | 1.4463 | 79.17 | -0.2286 | 0.0082 | 0.2368 | 948.5371 | 0.161467 | -385.903975 | -385.896801 | -385.895857 | -385.934813 | 30.553 | OC12CC(C=C1)C=CC2 | OC12C=CC(C=CC1)C2 | false | CC12CCCC(CC1)C2 | C1=CC2C=CC(C1)C2 | 122.167 | 35.9538 | 1.2535 | 1 | 1 |
29,062 | 2.72128 | 1.82934 | 1.20096 | 2.4677 | 75.95 | -0.2422 | -0.0667 | 0.1756 | 975.6767 | 0.104239 | -429.079381 | -429.072064 | -429.07112 | -429.111388 | 27.482 | NC1=NC=NC=NC1=N | N=c1ncncnc1N | false | CC1CCCCCC1C | N=c1cncncn1 | 123.119 | 30.0941 | -1.06673 | 5 | 2 |
40,666 | 3.90727 | 1.22028 | 1.0297 | 2.6604 | 72.62 | -0.2524 | -0.0085 | 0.2439 | 1,145.9081 | 0.136396 | -421.781055 | -421.773703 | -421.772759 | -421.813353 | 28.27 | C1OC1C1C=CC2OC12 | C1=CC(C2CO2)C2OC12 | false | C1CC1C1CCC2CC21 | C1=CC(C2CO2)C2OC12 | 124.139 | 31.031 | 0.3386 | 2 | 0 |
96,616 | 3.39154 | 1.06897 | 0.83092 | 3.8092 | 76.25 | -0.2267 | -0.0735 | 0.1532 | 1,360.8652 | 0.134686 | -451.346644 | -451.336756 | -451.335811 | -451.382087 | 35.574 | CN=C(N)C(=O)C(N)=N | CN=C(N)C(=O)C(=N)N | false | CCC(C)C(C)C(C)C | 128.135 | 34.4675 | -1.52153 | 3 | 3 | |
21,141 | 7.09521 | 1.36491 | 1.15416 | 3.1029 | 59.02 | -0.2281 | 0.0241 | 0.2523 | 983.9802 | 0.095125 | -431.902577 | -431.894939 | -431.893995 | -431.9351 | 26.705 | CN=C1ON=C(N)O1 | CN=c1onc(N)o1 | false | CCC1CCC(C)C1 | N=c1ocno1 | 115.092 | 24.6684 | -0.6197 | 5 | 1 |
131,133 | 3.87888 | 1.06543 | 0.96548 | 1.4109 | 63.78 | -0.2731 | -0.0516 | 0.2215 | 1,182.3906 | 0.100179 | -473.817377 | -473.809603 | -473.808658 | -473.850963 | 27.804 | OC(C=O)C1=NOC=C1 | O=CC(O)c1ccon1 | false | CCC(C)C1CCCC1 | c1cnoc1 | 127.099 | 27.5268 | -0.0931 | 4 | 1 |
123,363 | 4.2024 | 1.00832 | 0.91715 | 3.7751 | 70.98 | -0.229 | -0.0052 | 0.2238 | 1,246.116 | 0.100123 | -432.808543 | -432.800308 | -432.799364 | -432.842579 | 29.528 | C#CCN=C1NC=NO1 | C#CCN=c1[nH]cno1 | false | CCCCC1CCCC1 | N=c1[nH]cno1 | 123.115 | 30.1167 | -0.4634 | 3 | 1 |
119,566 | 2.75946 | 0.99793 | 0.85463 | 0.2848 | 93.24 | -0.2404 | 0.0818 | 0.3222 | 1,525.4164 | 0.228543 | -352.342223 | -352.332178 | -352.331234 | -352.377266 | 38.275 | CCCC12CC1CC2C | CCCC12CC1CC2C | true | CCCC12CC1CC2C | C1CC2CC12 | 124.227 | 39.229 | 2.8326 | 0 | 0 |
110,712 | 2.46629 | 1.52791 | 1.18576 | 2.0871 | 80.46 | -0.1947 | 0.0142 | 0.2089 | 1,131.617 | 0.170309 | -403.078859 | -403.070334 | -403.06939 | -403.111789 | 33.537 | CCN1C2C=CC1C2O | CCN1C2C=CC1C2O | true | CCC1C2CCC1C2C | C1=CC2CC1N2 | 125.171 | 35.1028 | -0.0102 | 2 | 1 |
105,785 | 2.11167 | 1.59707 | 1.17211 | 2.3283 | 71.98 | -0.2413 | -0.0313 | 0.21 | 1,135.1305 | 0.157733 | -460.170564 | -460.161308 | -460.160364 | -460.205436 | 33.093 | COC1(CCCO1)C=O | COC1(C=O)CCCO1 | false | CCC1(CC)CCCC1 | C1CCOC1 | 130.143 | 30.99 | 0.3384 | 3 | 0 |
79,654 | 2.61536 | 1.53173 | 1.18018 | 4.2517 | 77.89 | -0.2425 | 0.0042 | 0.2467 | 1,073.9802 | 0.136313 | -380.789221 | -380.781309 | -380.780365 | -380.821563 | 30.382 | CC1C2N3CC3C12C#N | CC1C2N3CC3C12C#N | true | CCC12C(C)C1C1CC12 | C1C2C1N1CC21 | 120.155 | 31.492 | 0.21248 | 2 | 0 |
1,979 | 7.55745 | 1.51368 | 1.39077 | 1.5764 | 65.87 | -0.2074 | 0.0875 | 0.2949 | 927.1837 | 0.159007 | -326.934987 | -326.927108 | -326.926163 | -326.966983 | 28.049 | COC1CN(C)C1 | COC1CN(C)C1 | true | CCC1CC(C)C1 | C1CNC1 | 101.149 | 28.294 | -0.0532 | 2 | 0 |
91,808 | 2.51908 | 1.45309 | 1.16394 | 1.8129 | 84.47 | -0.2498 | 0.0767 | 0.3265 | 1,196.1356 | 0.205291 | -388.300951 | -388.291558 | -388.290614 | -388.334743 | 36.631 | CC1CC2OC2(C)C1C | CC1CC2OC2(C)C1C | true | CC1CC2CC2(C)C1C | C1CC2OC2C1 | 126.199 | 36.223 | 1.8198 | 1 | 0 |
95,639 | 2.17947 | 1.54917 | 1.08075 | 2.9141 | 78.1 | -0.2292 | -0.0202 | 0.209 | 1,191.3469 | 0.182309 | -424.252534 | -424.243312 | -424.242368 | -424.286356 | 34.768 | CC1COCC(=O)C1C | CC1COCC(=O)C1C | true | CC1CCCC(C)C1C | O=C1CCCOC1 | 128.171 | 34.154 | 0.8579 | 2 | 0 |
130,112 | 3.63806 | 1.79166 | 1.2026 | 4.523 | 61.11 | -0.2264 | -0.0341 | 0.1923 | 912.6896 | 0.080672 | -464.965375 | -464.958956 | -464.958011 | -464.996171 | 24.294 | NC1=NN=C2OC=NN12 | Nc1nnc2ocnn12 | false | CC1CCC2CCCC12 | c1nn2cnnc2o1 | 125.091 | 27.4604 | -0.7005 | 6 | 1 |
47,236 | 2.29832 | 2.18242 | 1.31311 | 3.9818 | 71.02 | -0.2563 | -0.0027 | 0.2536 | 954.3724 | 0.125892 | -437.888978 | -437.88177 | -437.880826 | -437.920722 | 27.617 | O=C1OCC=CC2CN12 | O=C1OCC=CC2CN12 | true | CC1CCCCC2CC12 | O=C1OCC=CC2CN12 | 125.127 | 30.982 | 0.377 | 2 | 0 |
101,629 | 2.54815 | 0.81339 | 0.74054 | 3.8246 | 89.83 | -0.309 | 0.0368 | 0.3458 | 1,713.3574 | 0.215427 | -368.44862 | -368.437239 | -368.436295 | -368.486126 | 40.645 | CCC(C)CC(C)C#N | CCC(C)CC(C)C#N | true | CCC(C)CC(C)CC | 125.215 | 38.849 | 2.58228 | 1 | 0 | |
85,878 | 2.0417 | 1.52482 | 1.0846 | 4.0403 | 86.31 | -0.2931 | 0.0328 | 0.3259 | 1,235.5961 | 0.19286 | -367.236871 | -367.226936 | -367.225992 | -367.271196 | 37.594 | CC1CC(C)(C)C1C#N | CC1CC(C)(C)C1C#N | true | CCC1C(C)CC1(C)C | C1CCC1 | 123.199 | 36.665 | 2.19218 | 1 | 0 |
65,126 | 3.3102 | 1.31447 | 1.19524 | 1.4454 | 82.78 | -0.2229 | 0.078 | 0.3009 | 1,138.8613 | 0.184043 | -383.1596 | -383.151501 | -383.150556 | -383.192319 | 32.154 | CC1(CN1)C1C2CN1C2 | CC1(C2C3CN2C3)CN1 | false | CC1(C2C3CC2C3)CC1 | C1NC1C1C2CN1C2 | 124.187 | 35.2587 | -0.3377 | 2 | 1 |
78,121 | 2.25834 | 1.63606 | 1.32856 | 3.8623 | 69.73 | -0.2712 | -0.037 | 0.2342 | 1,004.4567 | 0.112095 | -416.797805 | -416.789762 | -416.788818 | -416.830572 | 29.409 | CC1C2C(C#N)C(=O)N12 | CC1C2C(C#N)C(=O)N12 | true | CCC1C(C)C2C(C)C12 | O=C1CC2CN12 | 122.127 | 29.199 | -0.26092 | 2 | 0 |
26,416 | 4.34146 | 0.92323 | 0.79138 | 2.9591 | 77.9 | -0.2097 | 0.04 | 0.2497 | 1,443.2905 | 0.160141 | -419.249584 | -419.240594 | -419.239649 | -419.284093 | 33.383 | CC(O)CC1=CNC=N1 | CC(O)Cc1c[nH]cn1 | false | CC(C)CC1CCCC1 | c1c[nH]cn1 | 126.159 | 33.9725 | 0.333 | 2 | 2 |
125,831 | 3.04458 | 1.31671 | 0.98877 | 3.1675 | 71.35 | -0.255 | -0.044 | 0.211 | 1,172.9052 | 0.124891 | -434.007373 | -433.999372 | -433.998428 | -434.040819 | 28.82 | CC1=NON=C1C1CN1 | Cc1nonc1C1CN1 | false | CC1CCCC1C1CC1 | c1nonc1C1CN1 | 125.131 | 29.7787 | 0.02232 | 4 | 1 |
55,569 | 2.66957 | 1.11381 | 0.79152 | 2.9846 | 74.27 | -0.2289 | -0.0111 | 0.2179 | 1,368.3431 | 0.123197 | -434.081438 | -434.071988 | -434.071044 | -434.116647 | 34.424 | NC(=N)NC(=O)CC#C | C#CCC(=O)NC(=N)N | false | CCCC(C)CC(C)C | 125.131 | 33.5068 | -0.98063 | 2 | 3 | |
105,985 | 2.68835 | 1.56535 | 1.18851 | 2.1959 | 74.96 | -0.2132 | 0.0607 | 0.2739 | 1,075.9395 | 0.146453 | -401.820756 | -401.812556 | -401.811612 | -401.853505 | 31.313 | CC12C3C4N3C1C24CO | CC12C3C4N3C1C42CO | false | CCC12C3C4C3C1(C)C42 | C12C3C1N1C2C31 | 123.155 | 30.8288 | -0.5664 | 2 | 1 |
60,885 | 2.15987 | 1.49225 | 1.08029 | 2.3037 | 69.69 | -0.2606 | -0.0404 | 0.2202 | 1,137.9897 | 0.13334 | -458.9692 | -458.96024 | -458.959295 | -459.003189 | 32.646 | OC(C=O)C1(CC1)C=O | O=CC(O)C1(C=O)CC1 | false | CCC(C)C1(CC)CC1 | C1CC1 | 128.127 | 29.8018 | -0.4747 | 3 | 1 |
120,515 | 5.73436 | 0.65119 | 0.62494 | 5.1232 | 84.46 | -0.2472 | 0.0181 | 0.2653 | 1,821.9062 | 0.182811 | -383.268536 | -383.258825 | -383.257881 | -383.303991 | 35.109 | CCCC1CC(N1)C#N | CCCC1CC(C#N)N1 | false | CCCC1CC(CC)C1 | C1CNC1 | 124.187 | 35.8497 | 1.04058 | 2 | 1 |
106,736 | 2.50958 | 1.50619 | 1.12761 | 0.7634 | 76.41 | -0.2275 | 0.0201 | 0.2476 | 1,120.647 | 0.15843 | -423.010965 | -423.00215 | -423.001206 | -423.044339 | 33.91 | OCC12CC1(O)C=CC2 | OCC12CC=CC1(O)C2 | false | CCC12CCCC1(C)C2 | C1=CC2CC2C1 | 126.155 | 32.8426 | 0.0598 | 2 | 2 |
118,725 | 2.62447 | 1.23924 | 1.00041 | 2.4465 | 83.03 | -0.2253 | 0.0767 | 0.302 | 1,301.7866 | 0.193325 | -404.289191 | -404.279695 | -404.278751 | -404.323662 | 35.441 | COCC1(C)C2CCN12 | COCC1(C)C2CCN21 | false | CCCC1(C)C2CCC21 | C1CN2CC12 | 127.187 | 35.392 | 0.4794 | 2 | 0 |
83,031 | 2.6227 | 1.34918 | 0.95896 | 3.0484 | 81.07 | -0.2314 | -0.0627 | 0.1687 | 1,231.006 | 0.147451 | -401.947787 | -401.939579 | -401.938635 | -401.980661 | 30.868 | CC1C2N1CC=C2C=O | CC1C2C(C=O)=CCN12 | false | CCC1CCC2C(C)C12 | C1=CC2CN2C1 | 123.155 | 34.103 | 0.198 | 2 | 0 |
120,481 | 2.56032 | 0.88181 | 0.82202 | 1.4159 | 88.72 | -0.2482 | 0.0644 | 0.3126 | 1,613.7913 | 0.227894 | -389.489542 | -389.478807 | -389.477863 | -389.525493 | 39.9 | CCCC1CC(C)C1O | CCCC1CC(C)C1O | true | CCCC1CC(C)C1C | C1CCC1 | 128.215 | 38.1858 | 1.8034 | 1 | 1 |
114,653 | 2.92754 | 1.27764 | 1.1186 | 2.2805 | 67.68 | -0.25 | -0.0157 | 0.2343 | 1,117.3187 | 0.135994 | -458.939509 | -458.931532 | -458.930588 | -458.972383 | 29.976 | OCC1CC2OC1C2=O | O=C1C2CC(CO)C1O2 | false | CCC1CC2CC1C2C | O=C1C2CCC1O2 | 128.127 | 28.8608 | -0.6649 | 3 | 1 |
132,385 | 2.01517 | 1.87565 | 0.97175 | 3.3873 | 64.26 | -0.2394 | -0.0047 | 0.2347 | 1,088.1364 | 0.091 | -494.119873 | -494.112678 | -494.111734 | -494.15143 | 27.796 | NC1=CC(O)=NC(F)=N1 | Nc1cc(O)nc(F)n1 | false | CC1CC(C)CC(C)C1 | c1cncnc1 | 129.094 | 28.0672 | -0.0965 | 4 | 2 |
119,216 | 1.91611 | 1.5613 | 1.0424 | 3.8425 | 77.47 | -0.2537 | 0.0178 | 0.2715 | 1,217.6494 | 0.157305 | -419.16871 | -419.15874 | -419.157796 | -419.204107 | 35.104 | COCC1(CN1C)C#N | COCC1(C#N)CN1C | false | CCCC1(CC)CC1C | C1CN1 | 126.159 | 32.85 | -0.15942 | 3 | 0 |
60,130 | 2.69862 | 0.97516 | 0.83868 | 2.1731 | 86 | -0.2101 | 0.0631 | 0.2732 | 1,515.439 | 0.214811 | -405.518242 | -405.507146 | -405.506202 | -405.554468 | 40.683 | CC(O)CC1C(C)N1C | CC(O)CC1C(C)N1C | true | CC(C)CC1C(C)C1C | C1CN1 | 129.203 | 37.3108 | 0.4598 | 2 | 1 |
100,590 | 2.93489 | 0.88952 | 0.73652 | 1.7732 | 75.82 | -0.2442 | -0.0244 | 0.2198 | 1,569.572 | 0.157594 | -456.372991 | -456.362577 | -456.361633 | -456.409481 | 36.07 | CCC(N)C(=O)OC=N | CCC(N)C(=O)OC=N | true | CCCC(C)C(C)CC | 130.147 | 33.1421 | -0.12603 | 4 | 2 | |
79,286 | 3.0689 | 1.67958 | 1.51213 | 2.7755 | 63.25 | -0.2325 | -0.0257 | 0.2068 | 890.7487 | 0.114358 | -457.762568 | -457.756078 | -457.755133 | -457.793333 | 26.344 | OC1C2C3OC1C(=O)C23 | O=C1C2OC3C1C3C2O | false | CC1C2CC3C1C3C2C | O=C1C2CC3C(O2)C13 | 126.111 | 26.6548 | -1.0566 | 3 | 1 |
25,429 | 2.16865 | 1.61527 | 0.92575 | 4.676 | 80.44 | -0.2261 | -0.0389 | 0.1872 | 1,167.891 | 0.101248 | -399.571358 | -399.563484 | -399.56254 | -399.603878 | 29.399 | O=CC1=CNC=C1C#C | C#Cc1c[nH]cc1C=O | false | CCC1CCCC1CC | c1cc[nH]c1 | 119.123 | 34.1152 | 0.8085 | 1 | 1 |
86,219 | 2.48926 | 1.1666 | 0.84879 | 0.8127 | 92.16 | -0.2532 | 0.0571 | 0.3104 | 1,435.4065 | 0.205131 | -351.150855 | -351.14093 | -351.139986 | -351.18597 | 37.872 | CC1CC(C)C(C1)C#C | C#CC1CC(C)CC1C | false | CCC1CC(C)CC1C | C1CCCC1 | 122.211 | 39.885 | 2.3018 | 0 | 0 |
50,133 | 5.11727 | 0.9178 | 0.84129 | 1.4093 | 69.03 | -0.2559 | -0.0573 | 0.1986 | 1,299.5914 | 0.109867 | -457.735674 | -457.727439 | -457.726495 | -457.769315 | 29.218 | O=CC1CC2(OC12)C=O | O=CC1CC2(C=O)OC12 | false | CCC1CC2(CC)CC12 | C1CC2OC12 | 126.111 | 27.839 | -0.4583 | 3 | 0 |
58,960 | 2.52061 | 1.40032 | 1.20099 | 1.5463 | 84.64 | -0.236 | 0.0737 | 0.3097 | 1,192.877 | 0.205216 | -388.269618 | -388.260283 | -388.259339 | -388.303615 | 35.859 | CC(C)C12CCC1CO2 | CC(C)C12CCC1CO2 | true | CC(C)C12CCC1CC2 | C1CC2OCC12 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
2,846 | 4.36248 | 1.87604 | 1.49737 | 3.6373 | 62.48 | -0.2495 | 0.0036 | 0.2531 | 845.9068 | 0.136034 | -325.774769 | -325.767214 | -325.766269 | -325.80665 | 26.609 | CCC1CN1C=O | CCC1CN1C=O | true | CCC1CC1CC | C1CN1 | 99.133 | 26.849 | 0.237 | 1 | 0 |
4,651 | 7.28525 | 1.27375 | 1.08556 | 2.1011 | 70.48 | -0.193 | 0.0018 | 0.1948 | 1,015.7922 | 0.095463 | -361.457481 | -361.450171 | -361.449226 | -361.488745 | 27.6 | NC1=CC(=CO1)C#C | C#Cc1coc(N)c1 | false | CCC1CCC(C)C1 | c1ccoc1 | 107.112 | 31.0554 | 0.8431 | 2 | 1 |
68,488 | 2.61146 | 1.66563 | 1.26998 | 0.5375 | 77.45 | -0.2441 | 0.0736 | 0.3177 | 1,057.2721 | 0.184695 | -424.218841 | -424.211049 | -424.210105 | -424.250395 | 32.404 | OC12CC(C1)CCOC2 | OC12COCCC(C1)C2 | false | CC12CCCCC(C1)C2 | C1CC2CC(CO1)C2 | 128.171 | 33.1098 | 0.5478 | 2 | 1 |
30,900 | 2.4104 | 1.32376 | 0.89298 | 2.6283 | 69.97 | -0.1814 | 0.0366 | 0.2181 | 1,251.866 | 0.12553 | -471.239358 | -471.230403 | -471.229458 | -471.273106 | 33.106 | NC1=NC(O)=C(CO)N1 | Nc1nc(O)c(CO)[nH]1 | false | CCC1CC(C)CC1C | c1c[nH]cn1 | 129.119 | 30.5877 | -0.8102 | 4 | 4 |
13,888 | 3.67025 | 1.37387 | 1.08621 | 1.4481 | 77.58 | -0.2586 | 0.0741 | 0.3327 | 1,155.8204 | 0.201179 | -350.226462 | -350.217633 | -350.216689 | -350.260529 | 33.399 | CC(O)C1CCCC1 | CC(O)C1CCCC1 | true | CC(C)C1CCCC1 | C1CCCC1 | 114.188 | 33.6388 | 1.5574 | 1 | 1 |
32,222 | 2.52046 | 1.49772 | 1.02103 | 2.7829 | 84.05 | -0.2428 | -0.0322 | 0.2107 | 1,201.085 | 0.160769 | -382.141155 | -382.132466 | -382.131522 | -382.175046 | 31.869 | CCC1=NC=NC=C1C | CCc1ncncc1C | false | CCC1CCCCC1C | c1cncnc1 | 122.171 | 36.147 | 1.34742 | 2 | 0 |
99,035 | 5.06856 | 0.74536 | 0.65926 | 0.8039 | 82.19 | -0.2193 | 0.0003 | 0.2196 | 1,737.3859 | 0.169755 | -436.523193 | -436.512556 | -436.511612 | -436.559861 | 37.53 | CCC(=O)NC(N)=NC | CCC(=O)NC(N)=NC | true | CCC(C)CC(C)CC | 129.163 | 35.9801 | -0.5429 | 2 | 2 | |
117,687 | 4.11772 | 0.74404 | 0.72784 | 0.74 | 80.89 | -0.2569 | 0.0419 | 0.2988 | 1,619.6438 | 0.178108 | -424.18805 | -424.176876 | -424.175932 | -424.224196 | 40.754 | CC(O)(CCO)CC#C | C#CCC(C)(O)CCO | false | CCCC(C)(C)CCC | 128.171 | 35.7766 | 0.1431 | 2 | 2 | |
4,843 | 5.11021 | 1.30915 | 1.11628 | 0.2139 | 68.35 | -0.1711 | 0.0627 | 0.2338 | 1,061.0461 | 0.131271 | -379.940044 | -379.931832 | -379.930888 | -379.973028 | 30.04 | CNC1=CC=C(O)N1 | CNc1ccc(O)[nH]1 | false | CCC1CCC(C)C1 | c1cc[nH]c1 | 112.132 | 32.0042 | 0.762 | 2 | 3 |
35,979 | 3.18528 | 1.15938 | 0.9279 | 4.3986 | 76.27 | -0.2382 | 0.0271 | 0.2653 | 1,258.3838 | 0.161663 | -419.20593 | -419.197505 | -419.19656 | -419.239124 | 31.771 | N#CC1COCCCN1 | N#CC1COCCCN1 | true | CCC1CCCCCC1 | C1CNCCOC1 | 126.159 | 32.8397 | -0.11152 | 3 | 1 |
102,649 | 2.03378 | 0.97512 | 0.70757 | 1.6534 | 89.81 | -0.2626 | 0.0902 | 0.3527 | 1,701.9401 | 0.227081 | -389.479146 | -389.468118 | -389.467174 | -389.51634 | 39.785 | CCC(CC)CC1CO1 | CCC(CC)CC1CO1 | true | CCC(CC)CC1CC1 | C1CO1 | 128.215 | 38.429 | 2.2115 | 1 | 0 |
39,895 | 2.46494 | 1.72263 | 1.53277 | 0.0217 | 87.81 | -0.2703 | 0.0803 | 0.3506 | 1,035.4755 | 0.209924 | -351.168275 | -351.160747 | -351.159803 | -351.199765 | 31.803 | C1CC11C2CCC1CC2 | C1CC2CCC1C21CC1 | false | C1CC2CCC1C21CC1 | C1CC2CCC1C21CC1 | 122.211 | 37.115 | 2.5866 | 0 | 0 |
50,145 | 3.85711 | 1.13661 | 0.94919 | 5.9723 | 74.2 | -0.2545 | -0.0362 | 0.2182 | 1,212.9621 | 0.123798 | -437.911469 | -437.903201 | -437.902257 | -437.944859 | 29.675 | O=CN1CC2(CC2)C1=O | O=CN1CC2(CC2)C1=O | true | CCC1CC2(CC2)C1C | O=C1NCC12CC2 | 125.127 | 29.444 | -0.2348 | 2 | 0 |
115,391 | 3.2306 | 0.99497 | 0.88885 | 1.9272 | 81.75 | -0.2492 | 0.0639 | 0.3131 | 1,413.9384 | 0.206474 | -425.437501 | -425.427937 | -425.426993 | -425.471819 | 36.353 | COC1CCC(O)CC1 | COC1CCC(O)CC1 | true | CCC1CCC(C)CC1 | C1CCCCC1 | 130.187 | 35.2718 | 0.9363 | 2 | 1 |
126,238 | 2.14004 | 1.57193 | 0.95533 | 4.021 | 77.22 | -0.2484 | -0.044 | 0.2044 | 1,194.5183 | 0.110691 | -416.765729 | -416.757206 | -416.756262 | -416.799491 | 30.795 | CCC1=C(N=NO1)C#C | C#Cc1nnoc1CC | false | CCC1CCCC1CC | c1conn1 | 122.127 | 31.611 | 0.6133 | 3 | 0 |
75,244 | 3.68685 | 1.20892 | 1.0657 | 1.7354 | 80.77 | -0.2374 | 0.0348 | 0.2721 | 1,206.7059 | 0.171915 | -403.161302 | -403.152858 | -403.151913 | -403.194242 | 32.478 | CC1=NCC2(CC2)CO1 | CC1=NCC2(CC2)CO1 | true | CC1CCC2(CC1)CC2 | C1=NCC2(CC2)CO1 | 125.171 | 35.595 | 1.2152 | 2 | 0 |
21,661 | 3.43994 | 1.76526 | 1.17752 | 1.7497 | 63.38 | -0.1996 | 0.0399 | 0.2394 | 961.1849 | 0.120554 | -395.989464 | -395.981436 | -395.980492 | -396.022661 | 28.798 | NC1=NNC=C1CO | Nc1n[nH]cc1CO | false | CCC1CCCC1C | c1cn[nH]c1 | 113.12 | 28.9229 | -0.5158 | 3 | 3 |
97,643 | 1.74422 | 0.88937 | 0.63189 | 0.1769 | 99.1 | -0.2403 | 0.0563 | 0.2965 | 1,925.2189 | 0.226489 | -352.351306 | -352.339301 | -352.338357 | -352.391218 | 42.06 | CCC#CC(CC)CC | CCC#CC(CC)CC | true | CCCCC(CC)CC | 124.227 | 42.139 | 2.836 | 0 | 0 | |
95,851 | 2.43011 | 1.44928 | 1.15748 | 3.5023 | 71.63 | -0.2854 | 0.018 | 0.3034 | 1,124.8192 | 0.148345 | -439.10261 | -439.094262 | -439.093317 | -439.135491 | 31.435 | CC1CCOC(O1)C#N | CC1CCOC(C#N)O1 | false | CCC1CCCC(C)C1 | C1COCOC1 | 127.143 | 30.517 | 0.66148 | 3 | 0 |
109,663 | 3.06687 | 0.96979 | 0.92616 | 3.7606 | 75.36 | -0.2443 | 0.0558 | 0.3001 | 1,368.5839 | 0.180622 | -461.331476 | -461.321072 | -461.320128 | -461.36652 | 38.414 | CC1(CO)C(O)C1CO | CC1(CO)C(O)C1CO | true | CCC1C(C)C1(C)CC | C1CC1 | 132.159 | 31.7754 | -1.032 | 3 | 3 |
53,861 | 3.543 | 0.90227 | 0.81348 | 1.3318 | 72.56 | -0.2399 | -0.0211 | 0.2189 | 1,405.1593 | 0.123338 | -434.071997 | -434.062353 | -434.061409 | -434.107679 | 34.604 | NC(=O)C(=N)NCC#C | C#CCNC(=N)C(N)=O | false | CCCCC(C)C(C)C | 125.131 | 33.7568 | -1.32823 | 2 | 3 | |
45,852 | 2.55136 | 1.87853 | 1.23182 | 2.756 | 72.48 | -0.2417 | -0.0199 | 0.2217 | 990.3569 | 0.126388 | -434.061865 | -434.054404 | -434.05346 | -434.093912 | 28.671 | N=C1NC=NCC11CO1 | N=C1NC=NCC12CO2 | false | CC1CCCCC12CC2 | N=C1NC=NCC12CO2 | 125.131 | 32.9044 | -0.63583 | 3 | 2 |
81,890 | 3.14124 | 1.21694 | 1.0401 | 3.9371 | 77.71 | -0.2432 | -0.0229 | 0.2203 | 1,197.4706 | 0.157653 | -423.011336 | -423.002252 | -423.001308 | -423.04494 | 33.86 | CC1C2CC2(C=O)C1O | CC1C(O)C2(C=O)CC12 | false | CCC12CC1C(C)C2C | C1CC2CC12 | 126.155 | 31.7748 | 0.2022 | 2 | 1 |
22,069 | 2.62057 | 1.17809 | 1.00252 | 2.5909 | 72.16 | -0.2487 | -0.0032 | 0.2455 | 1,232.3706 | 0.143961 | -476.164098 | -476.154217 | -476.153273 | -476.198462 | 36.641 | CC1(O)CC(=NO)C1O | CC1(O)CC(=NO)C1O | true | CCC1CC(C)(C)C1C | N=C1CCC1 | 131.131 | 30.4691 | -0.6678 | 4 | 3 |
9,194 | 5.69756 | 0.96096 | 0.91692 | 2.0614 | 64.58 | -0.2583 | 0.0326 | 0.291 | 1,265.773 | 0.116829 | -399.800895 | -399.791764 | -399.79082 | -399.836064 | 30.806 | COC(=O)NCC#C | C#CCNC(=O)OC | false | CCCCC(C)CC | 113.116 | 29.2407 | -0.0244 | 2 | 1 | |
14,119 | 3.93519 | 1.7659 | 1.47582 | 2.4864 | 64.8 | -0.2405 | 0.0173 | 0.2578 | 875.0989 | 0.131884 | -379.910993 | -379.903698 | -379.902753 | -379.942597 | 27.811 | NC(=O)C12CN1CC2 | NC(=O)C12CCN1C2 | false | CC(C)C12CCC1C2 | C1CN2CC12 | 112.132 | 28.1154 | -1.0702 | 2 | 1 |
113,025 | 4.99669 | 0.83733 | 0.77023 | 0.9021 | 91.12 | -0.2434 | 0.0157 | 0.2591 | 1,536.613 | 0.181993 | -349.937984 | -349.928601 | -349.927657 | -349.972492 | 35.481 | CCC1CC(C=C1)C#C | C#CC1C=CC(CC)C1 | false | CCC1CCC(CC)C1 | C1=CCCC1 | 120.195 | 39.861 | 2.2219 | 0 | 0 |
76,425 | 2.86401 | 1.0642 | 0.95977 | 3.1818 | 79.72 | -0.2628 | 0.025 | 0.2878 | 1,323.9449 | 0.168593 | -403.157757 | -403.147452 | -403.146507 | -403.193024 | 37.267 | CC1C(C)C1(O)CC#N | CC1C(C)C1(O)CC#N | true | CCCC1(C)C(C)C1C | C1CC1 | 125.171 | 33.5078 | 0.91698 | 2 | 1 |
105,808 | 2.41905 | 1.4501 | 1.20649 | 1.4438 | 78.98 | -0.2183 | 0.0587 | 0.2771 | 1,144.3596 | 0.170096 | -403.051495 | -403.042761 | -403.041817 | -403.084713 | 33.836 | CCC12C(O)C1N1CC21 | CCC12C(O)C1N1CC12 | false | CCC12C(C)C1C1CC12 | C1C2C1N1CC21 | 125.171 | 33.0128 | -0.1763 | 2 | 1 |
15,913 | 2.75005 | 1.83163 | 1.2434 | 4.4626 | 63.59 | -0.2435 | 0.0572 | 0.3007 | 981.3363 | 0.153082 | -422.050601 | -422.041966 | -422.041021 | -422.083456 | 32.185 | OCC1C(O)CC1O | OCC1C(O)CC1O | true | CCC1C(C)CC1C | C1CCC1 | 118.132 | 27.2064 | -1.2796 | 3 | 3 |
31,089 | 2.34999 | 1.49407 | 0.92331 | 2.469 | 65.56 | -0.1944 | 0.0303 | 0.2247 | 1,200.522 | 0.112148 | -491.098179 | -491.089378 | -491.088434 | -491.131921 | 31.667 | COC1=C(N)OC(O)=N1 | COc1nc(O)oc1N | false | CCC1CC(C)CC1C | c1cocn1 | 130.103 | 29.1322 | -0.029 | 5 | 2 |
45,596 | 2.78382 | 1.55844 | 1.2122 | 4.3819 | 71.43 | -0.2325 | 0.0219 | 0.2544 | 1,050.0037 | 0.15023 | -439.108059 | -439.100466 | -439.099521 | -439.140536 | 29.288 | O=C1NC2CCCOC12 | O=C1NC2CCCOC12 | true | CC1CC2CCCCC12 | O=C1NC2CCCOC12 | 127.143 | 30.9047 | -0.3362 | 2 | 1 |
173 | 10.38235 | 10.24473 | 5.15654 | 3.1035 | 31.41 | -0.2889 | -0.0178 | 0.2711 | 252.7276 | 0.046502 | -262.065493 | -262.06207 | -262.061126 | -262.091582 | 11.122 | O1C=NN=C1 | c1nnco1 | false | C1CCCC1 | c1nnco1 | 70.051 | 14.298 | 0.0696 | 3 | 0 |
120,026 | 2.42397 | 0.956 | 0.81635 | 1.388 | 88.71 | -0.2613 | 0.0735 | 0.3348 | 1,557.8782 | 0.227875 | -389.481195 | -389.470428 | -389.469484 | -389.517089 | 39.902 | CC1CC(C)C1CCO | CC1CC(C)C1CCO | true | CCCC1C(C)CC1C | C1CCC1 | 128.215 | 38.1378 | 1.6609 | 1 | 1 |
33,062 | 4.45474 | 0.82521 | 0.72941 | 3.6492 | 68.08 | -0.2151 | 0.0216 | 0.2367 | 1,486.171 | 0.124407 | -475.07367 | -475.064994 | -475.06405 | -475.107899 | 31.109 | OCCC1=CNC(=O)O1 | O=c1[nH]cc(CCO)o1 | false | CCCC1CCC(C)C1 | O=c1[nH]cco1 | 129.115 | 30.1185 | -0.4973 | 3 | 2 |
107,188 | 3.38665 | 1.20811 | 1.12438 | 1.2919 | 82.15 | -0.2005 | 0.0779 | 0.2784 | 1,206.842 | 0.181286 | -386.995641 | -386.986652 | -386.985708 | -387.029266 | 34.518 | COC12CC1C1C(C)C21 | COC12CC1C1C(C)C12 | false | CCC12CC1C1C(C)C12 | C1C2C1C1CC21 | 124.183 | 33.991 | 1.2872 | 1 | 0 |
120,059 | 4.98113 | 0.86969 | 0.82418 | 2.4441 | 78.11 | -0.2353 | 0.0759 | 0.3112 | 1,424.3465 | 0.171688 | -403.067992 | -403.059736 | -403.058792 | -403.101394 | 31.482 | OCCC1C2C3C1CN23 | OCCC1C2CN3C1C23 | false | CCCC1C2CC3C1C23 | C1C2CN3C1C23 | 125.171 | 32.9648 | -0.3188 | 2 | 1 |
75,826 | 2.55225 | 1.72842 | 1.20732 | 3.4145 | 67.76 | -0.2609 | -0.032 | 0.2289 | 1,031.8439 | 0.134353 | -458.976797 | -458.968483 | -458.967538 | -459.009423 | 31.619 | CC12OC1CC(=O)C2O | CC12OC1CC(=O)C2O | true | CC1CC2CC2(C)C1C | O=C1CC2OC2C1 | 128.127 | 28.9088 | -0.5224 | 3 | 1 |
42,580 | 3.06717 | 2.13804 | 1.64542 | 3.611 | 67.03 | -0.231 | -0.0264 | 0.2046 | 814.2282 | 0.115741 | -416.743824 | -416.738046 | -416.737102 | -416.773818 | 24.228 | O=C1C2C3C4NC1C4N23 | O=C1C2NC3C2N2C1C32 | false | CC1C2CC3C2C2C1C32 | O=C1C2NC3C2N2C1C32 | 122.127 | 28.9217 | -1.6555 | 3 | 1 |
124,790 | 4.22149 | 1.01475 | 0.9224 | 3.3646 | 71.13 | -0.2707 | -0.0277 | 0.243 | 1,303.5955 | 0.13589 | -451.317034 | -451.307954 | -451.30701 | -451.352048 | 31.695 | CC(O)C1=NN(C)N=N1 | CC(O)c1nnn(C)n1 | false | CC1CCC(C(C)C)C1 | c1nn[nH]n1 | 128.135 | 29.4318 | -0.7366 | 5 | 1 |
87,687 | 2.54766 | 1.3231 | 1.06768 | 1.4425 | 78.45 | -0.2414 | -0.0268 | 0.2146 | 1,217.5866 | 0.156503 | -423.02085 | -423.011491 | -423.010547 | -423.055168 | 34.186 | CC1CC11OC(C)C1=O | CC1OC2(CC2C)C1=O | false | CC1CC2(CC2C)C1C | O=C1COC12CC2 | 126.155 | 32.066 | 0.7528 | 2 | 0 |
104,872 | 2.38697 | 1.37823 | 1.12392 | 2.0853 | 79.6 | -0.2414 | 0.0192 | 0.2606 | 1,196.9483 | 0.182023 | -424.22116 | -424.211743 | -424.210799 | -424.255487 | 35.281 | COC1(CO)CCC=C1 | COC1(CO)C=CCC1 | false | CCC1(CC)CCCC1 | C1=CCCC1 | 128.171 | 35.1998 | 0.7139 | 2 | 1 |
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