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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
12,979 | 2.89214 | 2.75637 | 1.66826 | 2.8748 | 63.37 | -0.2502 | -0.0624 | 0.1878 | 760.7215 | 0.10748 | -382.551181 | -382.544577 | -382.543632 | -382.581614 | 25.808 | OC12CC1C=CC2=O | O=C1C=CC2CC12O | false | CC1CCC2CC12C | O=C1C=CC2CC12 | 110.112 | 27.2038 | -0.1237 | 2 | 1 |
121,845 | 3.93569 | 0.70558 | 0.69553 | 2.1449 | 86.76 | -0.2541 | 0.0765 | 0.3306 | 1,820.7576 | 0.225484 | -426.634145 | -426.622382 | -426.621438 | -426.671359 | 42.591 | CCOCC(C)(O)CC | CCOCC(C)(O)CC | true | CCCCC(C)(C)CC | 132.203 | 37.4078 | 1.1839 | 2 | 1 | |
11,302 | 4.72016 | 1.15732 | 0.99677 | 3.0271 | 76.11 | -0.245 | -0.0158 | 0.2293 | 1,199.9894 | 0.177335 | -349.038455 | -349.030048 | -349.029104 | -349.072217 | 30.928 | CC1CCC(C1)C=O | CC1CCC(C=O)C1 | false | CCC1CCC(C)C1 | C1CCCC1 | 112.172 | 32.569 | 1.6215 | 1 | 0 |
87,051 | 2.38547 | 1.42702 | 1.01356 | 1.6284 | 82.25 | -0.2552 | 0.0267 | 0.2819 | 1,227.9742 | 0.156463 | -385.827188 | -385.817854 | -385.81691 | -385.86116 | 35.16 | CC1OC1(C#C)C1CC1 | C#CC1(C2CC2)OC1C | false | CCC1(C2CC2)CC1C | C1CC1C1CO1 | 122.167 | 34.835 | 1.1871 | 1 | 0 |
63,926 | 3.05734 | 1.45177 | 1.27651 | 1.4309 | 83.35 | -0.24 | 0.019 | 0.259 | 1,097.8553 | 0.182607 | -387.100781 | -387.092404 | -387.09146 | -387.133238 | 33.378 | CC1(C)OC2CC=CC12 | CC1(C)OC2CC=CC21 | false | CC1(C)CC2CCCC21 | C1=CC2COC2C1 | 124.183 | 36.199 | 1.7399 | 1 | 0 |
81,609 | 3.78923 | 0.94542 | 0.89788 | 3.9631 | 76.35 | -0.2682 | 0.0346 | 0.3028 | 1,322.9547 | 0.148341 | -401.904357 | -401.896176 | -401.895232 | -401.937707 | 31.22 | OC1C2CC1C2CC#N | N#CCC1C2CC1C2O | false | CCCC1C2CC1C2C | C1C2CC1C2 | 123.155 | 31.3238 | 0.52688 | 2 | 1 |
127,882 | 2.71073 | 1.60595 | 1.01518 | 2.5637 | 80.58 | -0.1993 | -0.0141 | 0.1852 | 1,124.2885 | 0.126286 | -430.26617 | -430.257674 | -430.25673 | -430.29965 | 31.164 | CN=C1N=CNN=C1N | CN=c1nc[nH]nc1N | false | CCC1CCCCC1C | N=c1cn[nH]cn1 | 125.135 | 32.2821 | -1.0826 | 4 | 2 |
97,654 | 3.30692 | 0.68661 | 0.65717 | 1.0493 | 91.17 | -0.2318 | 0.0361 | 0.2679 | 1,835.5503 | 0.179649 | -387.047625 | -387.036717 | -387.035772 | -387.084776 | 38.719 | CC1CC1(C)C#CCO | CC1CC1(C)C#CCO | true | CCCCC1(C)CC1C | C1CC1 | 124.183 | 36.7498 | 1.0282 | 1 | 1 |
82,957 | 2.50937 | 1.62092 | 1.55045 | 1.1217 | 77.72 | -0.2135 | 0.0861 | 0.2997 | 1,001.9843 | 0.172734 | -403.109087 | -403.101275 | -403.100331 | -403.141077 | 31.039 | CC1C2CC3OC3CN12 | CC1C2CC3OC3CN12 | true | CC1C2CC3CC3CC12 | C1C2OC2CN2CC12 | 125.171 | 33.234 | 0.2302 | 2 | 0 |
115,557 | 2.82499 | 1.07346 | 1.03831 | 2.9645 | 69.21 | -0.2646 | 0.01 | 0.2746 | 1,225.3456 | 0.135586 | -455.117249 | -455.107928 | -455.106984 | -455.152142 | 33.233 | NC1(COC1CO)C#N | N#CC1(N)COC1CO | false | CCC1CCC1(C)CC | C1COC1 | 128.131 | 29.3572 | -1.40142 | 4 | 2 |
42,613 | 2.66773 | 1.91584 | 1.37638 | 3.727 | 66.25 | -0.2591 | -0.0567 | 0.2024 | 904.8504 | 0.101749 | -436.683359 | -436.676831 | -436.675887 | -436.714462 | 25.519 | O=C1C2C3CC(=O)C1N23 | O=C1CC2C3C(=O)C1N23 | false | CC1CC2C3C(C)C1C23 | O=C1CC2C3C(=O)C1N23 | 123.111 | 27.834 | -1.0367 | 3 | 0 |
9,957 | 3.21451 | 1.48654 | 1.3361 | 3.086 | 63.94 | -0.242 | 0.0502 | 0.2922 | 1,005.0652 | 0.151729 | -422.050851 | -422.0417 | -422.040756 | -422.084261 | 33.628 | CC1C(O)C1(O)CO | CC1C(O)C1(O)CO | true | CCC1(C)C(C)C1C | C1CC1 | 118.132 | 27.2064 | -1.2796 | 3 | 3 |
89,993 | 3.26737 | 1.1921 | 1.04997 | 1.1282 | 78.21 | -0.2467 | 0.0566 | 0.3033 | 1,218.9393 | 0.182357 | -424.199337 | -424.190347 | -424.189402 | -424.233079 | 34.698 | OC1CC2(CCC2)C1O | OC1CC2(CCC2)C1O | true | CC1CC2(CCC2)C1C | C1CC2(C1)CCC2 | 128.171 | 32.9146 | 0.2822 | 2 | 2 |
122,903 | 5.03498 | 0.5569 | 0.51845 | 4.068 | 84.79 | -0.2704 | 0.0372 | 0.3076 | 2,149.3004 | 0.191971 | -404.367848 | -404.356727 | -404.355783 | -404.405351 | 38.331 | CCCOCC(C)C#N | CCCOCC(C)C#N | true | CCCCCC(C)CC | 127.187 | 35.887 | 1.57268 | 2 | 0 | |
95,321 | 2.6785 | 1.73974 | 1.50868 | 0.7645 | 68.94 | -0.2539 | 0.0772 | 0.3311 | 952.2269 | 0.162533 | -460.178766 | -460.171581 | -460.170637 | -460.210083 | 29.313 | OC1CCC2OCC1O2 | OC1CCC2OCC1O2 | true | CC1CCC2CCC1C2 | C1CC2COC(C1)O2 | 130.143 | 29.8538 | -0.1174 | 3 | 1 |
85,208 | 2.4042 | 1.19306 | 0.86247 | 3.1232 | 75.05 | -0.2477 | -0.0365 | 0.2111 | 1,325.0029 | 0.145488 | -439.11969 | -439.1103 | -439.109356 | -439.155153 | 32.879 | CC1CC(=O)N1CC=O | CC1CC(=O)N1CC=O | true | CCCC1C(C)CC1C | O=C1CCN1 | 127.143 | 31.856 | -0.1939 | 2 | 0 |
45,981 | 3.42147 | 1.35314 | 1.00962 | 2.545 | 74.36 | -0.2365 | -0.0478 | 0.1887 | 1,106.188 | 0.115065 | -453.988564 | -453.981105 | -453.980161 | -454.020835 | 28.165 | N=C1OCC(=O)NC=C1 | N=C1C=CNC(=O)CO1 | false | CC1CCCC(C)CC1 | N=C1C=CNC(=O)CO1 | 126.115 | 30.9614 | -0.37623 | 3 | 2 |
12,441 | 3.55748 | 1.96817 | 1.36953 | 3.9652 | 65.95 | -0.2336 | -0.0023 | 0.2313 | 882.8409 | 0.133325 | -379.955463 | -379.94808 | -379.947136 | -379.987245 | 27.556 | O=C1NCC=CCN1 | O=C1NCC=CCN1 | true | CC1CCCCCC1 | O=C1NCC=CCN1 | 112.132 | 30.5414 | -0.1446 | 1 | 2 |
32,445 | 3.16972 | 1.2168 | 0.89242 | 2.0965 | 80.73 | -0.1799 | 0.0553 | 0.2352 | 1,312.5662 | 0.15888 | -419.228124 | -419.218045 | -419.217101 | -419.263029 | 36.059 | COC1=CNC(C)=C1N | COc1c[nH]c(C)c1N | false | CCC1CCC(C)C1C | c1cc[nH]c1 | 126.159 | 36.4941 | 0.91392 | 2 | 2 |
78,598 | 2.9088 | 1.35875 | 1.1079 | 0.2055 | 90.66 | -0.2722 | 0.094 | 0.3661 | 1,231.5812 | 0.204872 | -351.096881 | -351.087866 | -351.086922 | -351.129789 | 35.719 | CC1C2C3C(C)C2(C)C13 | CC1C2C3C(C)C2(C)C13 | true | CC1C2C3C(C)C2(C)C13 | C1C2C3CC2C13 | 122.211 | 36.905 | 2.1543 | 0 | 0 |
94,494 | 4.20034 | 0.72535 | 0.64519 | 1.3891 | 97.43 | -0.225 | -0.0193 | 0.2056 | 1,722.8906 | 0.145849 | -364.732011 | -364.722682 | -364.721738 | -364.766505 | 34.228 | CN1CCC1C#CC#C | C#CC#CC1CCN1C | false | CCCCC1CCC1C | C1CNC1 | 119.167 | 37.644 | 0.3271 | 1 | 0 |
28,898 | 2.42365 | 1.86442 | 1.06069 | 0.2185 | 70.61 | -0.2446 | -0.0148 | 0.2298 | 1,054.6918 | 0.114522 | -454.035626 | -454.027767 | -454.026823 | -454.069016 | 29.039 | CC1=C(O)N=CN=C1O | Cc1c(O)ncnc1O | false | CC1CCCC(C)C1C | c1cncnc1 | 126.115 | 30.0986 | 0.19622 | 4 | 2 |
51,805 | 4.06302 | 0.96074 | 0.85785 | 4.3325 | 76.84 | -0.2714 | 0.0134 | 0.2847 | 1,358.1154 | 0.160395 | -423.052474 | -423.044309 | -423.043365 | -423.086364 | 30.56 | O=COC1CCC2CC12 | O=COC1CCC2CC21 | false | CCCC1CCC2CC12 | C1CC2CC2C1 | 126.155 | 31.768 | 0.9579 | 2 | 0 |
17,891 | 2.75161 | 2.13226 | 2.07084 | 1.7161 | 72.76 | -0.234 | 0.0786 | 0.3126 | 837.5491 | 0.180032 | -349.001723 | -348.994611 | -348.993667 | -349.032712 | 28.517 | CC1C2CCCC1O2 | CC1C2CCCC1O2 | true | CC1C2CCCC1C2 | C1CC2CC(C1)O2 | 112.172 | 31.676 | 1.5738 | 1 | 0 |
12,801 | 3.56623 | 2.03974 | 1.53175 | 1.7629 | 72.43 | -0.2412 | 0.0289 | 0.2701 | 877.9099 | 0.154464 | -347.813145 | -347.805886 | -347.804942 | -347.844242 | 28.508 | CC12CC=CCC1O2 | CC12CC=CCC1O2 | true | CC12CCCCC1C2 | C1=CCC2OC2C1 | 110.156 | 31.652 | 1.4939 | 1 | 0 |
17,805 | 4.73872 | 1.57271 | 1.35546 | 2.929 | 61.8 | -0.2387 | 0.0114 | 0.2501 | 897.1036 | 0.118953 | -399.753893 | -399.746602 | -399.745658 | -399.786689 | 26.853 | NC(=O)C1C2CC1O2 | NC(=O)C1C2CC1O2 | true | CC(C)C1C2CC1C2 | C1C2CC1O2 | 113.116 | 25.9624 | -0.741 | 2 | 1 |
35,745 | 3.55126 | 1.12911 | 1.03442 | 3.2922 | 79.75 | -0.2315 | 0.0274 | 0.2589 | 1,211.2847 | 0.161194 | -382.073252 | -382.065003 | -382.064059 | -382.107039 | 31.668 | N#CC1CCC2(CC2)N1 | N#CC1CCC2(CC2)N1 | true | CCC1CCC2(CC2)C1 | C1CNC2(C1)CC2 | 122.171 | 33.7357 | 0.79458 | 2 | 1 |
58,295 | 2.89471 | 0.84305 | 0.72611 | 1.66 | 89.54 | -0.2616 | 0.0819 | 0.3435 | 1,686.3892 | 0.226758 | -389.477982 | -389.466987 | -389.466043 | -389.515192 | 40.262 | CC(C)C(C)CC1CO1 | CC(C)C(C)CC1CO1 | true | CC(C)C(C)CC1CC1 | C1CO1 | 128.215 | 38.359 | 2.0674 | 1 | 0 |
110,979 | 2.37946 | 1.30851 | 1.16295 | 1.7643 | 79.92 | -0.2418 | 0.0788 | 0.3206 | 1,211.3517 | 0.181039 | -424.168769 | -424.159317 | -424.158373 | -424.202763 | 35.579 | COC1C2CC1(C)C2O | COC1C2CC1(C)C2O | true | CCC1C2CC1(C)C2C | C1C2CC1C2 | 128.171 | 33.0178 | 0.4021 | 2 | 1 |
5,155 | 5.41924 | 1.31188 | 1.2468 | 3.2316 | 67.91 | -0.2207 | 0.0069 | 0.2276 | 969.223 | 0.109062 | -341.622653 | -341.615678 | -341.614734 | -341.65489 | 25.277 | N#CCN1C=CC=C1 | N#CCn1cccc1 | false | CCCC1CCCC1 | c1cc[nH]c1 | 106.128 | 30.045 | 1.01168 | 2 | 0 |
48,338 | 2.28476 | 1.4943 | 1.06621 | 1.177 | 65.95 | -0.2904 | -0.0826 | 0.2079 | 1,090.047 | 0.0872 | -452.748351 | -452.740154 | -452.73921 | -452.781937 | 28.829 | N=C1CC(O1)(C=O)C#N | N#CC1(C=O)CC(=N)O1 | false | CCC1(CC)CC(C)C1 | N=C1CCO1 | 124.099 | 27.8367 | -0.15475 | 4 | 1 |
48,743 | 4.21202 | 1.24409 | 1.15503 | 3.7967 | 73.61 | -0.2531 | -0.0437 | 0.2095 | 1,083.9507 | 0.135178 | -421.769638 | -421.762119 | -421.761175 | -421.80181 | 28.8 | O=CC12OC1C1CCC21 | O=CC12OC1C1CCC12 | false | CCC12CC1C1CCC12 | C1CC2C1C1OC21 | 124.139 | 29.882 | 0.3627 | 2 | 0 |
16,869 | 3.96985 | 1.93866 | 1.45197 | 4.3587 | 64.13 | -0.2555 | 0.0151 | 0.2707 | 853.5475 | 0.132364 | -383.768958 | -383.762373 | -383.761429 | -383.799794 | 25.637 | O=C1CCC2CC2O1 | O=C1CCC2CC2O1 | true | CC1CCC2CC2C1 | O=C1CCC2CC2O1 | 112.128 | 27.221 | 0.7119 | 2 | 0 |
124,892 | 3.74725 | 1.26297 | 1.04594 | 4.5299 | 70.45 | -0.2536 | -0.0059 | 0.2477 | 1,123.1637 | 0.125109 | -434.047836 | -434.040047 | -434.039103 | -434.080564 | 28.899 | CC1(CO1)C1=CN=NN1 | CC1(c2cnn[nH]2)CO1 | false | CC1(C2CCCC2)CC1 | c1nn[nH]c1C1CO1 | 125.131 | 29.6867 | 0.0501 | 3 | 1 |
43,759 | 4.76632 | 1.08 | 1.00531 | 2.4705 | 71.61 | -0.2636 | 0.0139 | 0.2775 | 1,176.0672 | 0.123875 | -437.827668 | -437.820064 | -437.81912 | -437.860252 | 28.792 | N=C1OC2(CC12)C1CO1 | N=C1OC2(C3CO3)CC12 | false | CC1CC2(C3CC3)CC12 | N=C1OC2(C3CO3)CC12 | 125.127 | 29.3897 | 0.15137 | 3 | 1 |
28,271 | 5.13181 | 1.22965 | 1.00435 | 4.3727 | 84.6 | -0.1969 | -0.0166 | 0.1803 | 1,156.8677 | 0.139082 | -380.925698 | -380.918442 | -380.917498 | -380.957309 | 28.042 | CC1=CC2=CN=CN2C1 | CC1=Cc2cncn2C1 | false | CC1CC2CCCC2C1 | C1=Cc2cncn2C1 | 120.155 | 35.878 | 1.3 | 2 | 0 |
90,052 | 4.00234 | 1.28877 | 1.19106 | 2.0115 | 78.61 | -0.2477 | 0.0013 | 0.2489 | 1,080.1473 | 0.147892 | -401.838109 | -401.83042 | -401.829476 | -401.870088 | 30.221 | CC1CC23NC(C12)C3=O | CC1CC23NC(C2=O)C13 | false | CC1CC23CC(C2C)C13 | O=C1C2NC13CCC23 | 123.155 | 31.9327 | -0.0643 | 2 | 1 |
119,976 | 2.3408 | 0.87311 | 0.74338 | 1.3632 | 93.61 | -0.2098 | 0.077 | 0.2868 | 1,733.8704 | 0.23901 | -369.591158 | -369.579815 | -369.578871 | -369.628132 | 41.197 | CCCC1C(CC)N1C | CCCC1C(CC)N1C | true | CCCC1C(C)C1CC | C1CN1 | 127.231 | 40.538 | 1.8791 | 1 | 0 |
90,135 | 3.56497 | 1.5475 | 1.41998 | 0.0905 | 67.13 | -0.2284 | 0.0046 | 0.2331 | 931.2649 | 0.125149 | -437.834109 | -437.827079 | -437.826135 | -437.865248 | 28.184 | OC1CC23CC12N=CO3 | OC1CC23CC12N=CO3 | true | CC1CC23CCCC12C3 | C1=NC23CCC2(C3)O1 | 125.127 | 30.2798 | -0.3092 | 3 | 1 |
85,830 | 2.41691 | 1.26281 | 1.10256 | 2.85 | 77.55 | -0.2301 | 0.0132 | 0.2433 | 1,210.5064 | 0.156965 | -419.194137 | -419.184352 | -419.183408 | -419.228448 | 35.737 | CC1N(C)CC1(O)C#N | CC1N(C)CC1(O)C#N | true | CCC1(C)CC(C)C1C | C1CNC1 | 126.159 | 32.6548 | -0.42502 | 3 | 1 |
121,496 | 4.02798 | 0.5664 | 0.54031 | 2.8624 | 91.63 | -0.2386 | 0.0326 | 0.2711 | 2,213.9627 | 0.214248 | -405.559042 | -405.547516 | -405.546571 | -405.596756 | 40.677 | CCCN=COC(C)C | CCCN=COC(C)C | true | CCCCCCC(C)C | 129.203 | 39.871 | 1.8497 | 2 | 0 | |
46,633 | 3.11702 | 1.681 | 1.1185 | 1.6244 | 71.32 | -0.2317 | 0.0058 | 0.2374 | 1,029.8634 | 0.128185 | -434.1322 | -434.124846 | -434.123901 | -434.164424 | 27.237 | O=C1NCC2=NCCN12 | O=C1NCC2=NCCN12 | true | CC1CCC2CCCC12 | O=C1NCC2=NCCN12 | 125.131 | 32.4067 | -0.5763 | 2 | 1 |
10,326 | 2.43972 | 1.76677 | 1.17562 | 2.5334 | 63.39 | -0.2494 | -0.0558 | 0.1936 | 1,040.2135 | 0.125694 | -420.88457 | -420.875219 | -420.874274 | -420.91912 | 31.513 | COC(C=O)C(C)=O | COC(C=O)C(C)=O | true | CCC(CC)C(C)C | 116.116 | 27.542 | -0.2107 | 3 | 0 | |
57,809 | 5.9313 | 0.48683 | 0.46321 | 0.7787 | 96.07 | -0.2457 | 0.0449 | 0.2906 | 2,382.6313 | 0.179127 | -349.90752 | -349.896302 | -349.895358 | -349.946227 | 39.418 | CC(C)C#CCCC#C | C#CCCC#CC(C)C | false | CCCCCCC(C)C | 120.195 | 40.681 | 2.0592 | 0 | 0 | |
87 | 6.49534 | 5.52329 | 3.9108 | 1.8235 | 45.7 | -0.2596 | 0.091 | 0.3505 | 405.521 | 0.112851 | -232.335768 | -232.329981 | -232.329037 | -232.364091 | 20.719 | CC1(C)CO1 | CC1(C)CO1 | true | CC1(C)CC1 | C1CO1 | 72.107 | 20.031 | 0.7952 | 1 | 0 |
17,841 | 3.60591 | 1.50613 | 1.34725 | 1.5655 | 74.4 | -0.2442 | 0.0779 | 0.3221 | 1,017.1013 | 0.176976 | -348.972067 | -348.963718 | -348.962773 | -349.005154 | 31.71 | CC(O)C1C2CCC12 | CC(O)C1C2CCC21 | false | CC(C)C1C2CCC21 | C1CC2CC12 | 112.172 | 31.3848 | 1.0232 | 1 | 1 |
58,365 | 2.08208 | 1.15679 | 0.9024 | 0.1571 | 90.28 | -0.2586 | 0.0385 | 0.2971 | 1,398.7148 | 0.178501 | -349.896773 | -349.885934 | -349.884989 | -349.932574 | 40.065 | CC(C)C(CC#C)C#C | C#CCC(C#C)C(C)C | false | CCCC(CC)C(C)C | 120.195 | 40.611 | 1.9151 | 0 | 0 | |
43,707 | 4.56618 | 1.17767 | 1.06388 | 3.0655 | 76.63 | -0.2399 | -0.0249 | 0.215 | 1,134.6034 | 0.147615 | -401.872289 | -401.864983 | -401.864038 | -401.904341 | 29.293 | O=C1CC2(C1)C1CN2C1 | O=C1CC2(C1)C1CN2C1 | true | CC1CC2(C1)C1CC2C1 | O=C1CC2(C1)C1CN2C1 | 123.155 | 32.035 | 0.0335 | 2 | 0 |
83,859 | 2.1379 | 1.86173 | 1.32962 | 2.8112 | 68.03 | -0.2303 | -0.0215 | 0.2088 | 997.2677 | 0.136821 | -458.956759 | -458.949014 | -458.94807 | -458.989118 | 29.856 | OC1C2COCC(=O)C12 | O=C1COCC2C(O)C12 | false | CC1CCCC2C(C)C12 | O=C1COCC2CC12 | 128.127 | 28.8128 | -0.8074 | 3 | 1 |
96,775 | 2.47363 | 1.59457 | 1.10836 | 1.7276 | 80.89 | -0.2389 | 0.0021 | 0.241 | 1,130.4495 | 0.147941 | -398.052254 | -398.043944 | -398.043 | -398.085203 | 31.141 | CN=C1N2CC2C11CN1 | CN=C1N2CC2C12CN2 | false | CCC1C2CC2C12CC2 | N=C1N2CC2C12CN2 | 123.159 | 34.5867 | -0.9455 | 2 | 1 |
116,436 | 2.50444 | 1.41166 | 0.94838 | 2.5395 | 64.54 | -0.2455 | -0.0401 | 0.2054 | 1,189.8574 | 0.135606 | -496.099958 | -496.091482 | -496.090538 | -496.133807 | 30.843 | OCC1OCOCC1=O | O=C1COCOC1CO | false | CCC1CCCCC1C | O=C1COCOC1 | 132.115 | 27.7848 | -1.0793 | 4 | 1 |
56,435 | 3.33832 | 0.9847 | 0.88214 | 2.1789 | 79.62 | -0.2549 | -0.031 | 0.2239 | 1,363.7428 | 0.1456 | -401.90379 | -401.894185 | -401.893241 | -401.939044 | 34.469 | CC(C#C)C(=O)C1CN1 | C#CC(C)C(=O)C1CN1 | false | CCC(C)C(C)C1CC1 | C1CN1 | 123.155 | 34.7947 | -0.2034 | 2 | 1 |
15,163 | 7.95087 | 0.67791 | 0.65162 | 1.4309 | 77.68 | -0.2406 | 0.0342 | 0.2749 | 1,714.3492 | 0.152329 | -347.751345 | -347.742038 | -347.741094 | -347.788621 | 32.075 | OCC#CCC1CC1 | OCC#CCC1CC1 | true | CCCCCC1CC1 | C1CC1 | 110.156 | 32.2028 | 0.7822 | 1 | 1 |
104,999 | 2.34467 | 1.25628 | 1.0452 | 3.6542 | 78.7 | -0.2931 | 0.0136 | 0.3067 | 1,249.623 | 0.169433 | -403.148389 | -403.138482 | -403.137538 | -403.183442 | 36.427 | CCC1(CC1)C(O)C#N | CCC1(C(O)C#N)CC1 | false | CCC(C)C1(CC)CC1 | C1CC1 | 125.171 | 33.5778 | 1.06108 | 2 | 1 |
12,392 | 2.92862 | 2.26947 | 1.39125 | 3.4469 | 61.31 | -0.2518 | 0.0059 | 0.2576 | 880.6504 | 0.130901 | -420.910822 | -420.903382 | -420.902438 | -420.942802 | 27.305 | CC1OCCOC1=O | CC1OCCOC1=O | true | CC1CCCCC1C | O=C1COCCO1 | 116.116 | 26.373 | -0.0517 | 3 | 0 |
65,763 | 2.74325 | 1.35742 | 1.17967 | 4.7746 | 61.27 | -0.2611 | -0.053 | 0.2081 | 1,062.9779 | 0.11047 | -494.925987 | -494.917531 | -494.916587 | -494.959648 | 30.069 | OC1(CC=O)COC1=O | O=CCC1(O)COC1=O | false | CCCC1(C)CCC1C | O=C1CCO1 | 130.099 | 26.5898 | -1.1367 | 4 | 1 |
11,055 | 3.55185 | 2.46078 | 2.08293 | 1.3956 | 63.82 | -0.2426 | 0.0028 | 0.2454 | 727.0773 | 0.13132 | -383.737311 | -383.73094 | -383.729996 | -383.767312 | 25.906 | CC12OCC(O1)C=C2 | CC12C=CC(CO1)O2 | false | CC12CCC(CC1)C2 | C1=CC2OCC1O2 | 112.128 | 28.37 | 0.6878 | 2 | 0 |
105,590 | 2.02096 | 1.48611 | 1.23186 | 4.3667 | 67.16 | -0.271 | -0.0602 | 0.2108 | 1,080.6662 | 0.111636 | -453.934575 | -453.925793 | -453.924849 | -453.968689 | 31.043 | OCC1(NCC1=O)C#N | N#CC1(CO)NCC1=O | false | CCC1(CC)CCC1C | O=C1CNC1 | 126.115 | 28.4395 | -1.58662 | 4 | 2 |
121,142 | 2.96586 | 0.94629 | 0.8678 | 2.0397 | 82.86 | -0.2412 | 0.0795 | 0.3207 | 1,501.8661 | 0.202411 | -425.414599 | -425.403855 | -425.402911 | -425.451048 | 38.632 | CCOC1COC1(C)C | CCOC1COC1(C)C | true | CCCC1CCC1(C)C | C1COC1 | 130.187 | 35.445 | 1.2003 | 2 | 0 |
14,188 | 2.82761 | 2.31241 | 2.13858 | 2.4831 | 64.44 | -0.2255 | 0.0716 | 0.2972 | 763.3571 | 0.12885 | -383.652205 | -383.645019 | -383.644075 | -383.68307 | 28.071 | CC12OC3C1CC23O | CC12OC3C1CC32O | false | CC12CC3C1CC32C | C1C2C3OC2C13 | 112.128 | 26.3348 | -0.0915 | 2 | 1 |
31,612 | 3.07665 | 1.1967 | 0.91208 | 2.4536 | 77.02 | -0.1825 | 0.0209 | 0.2034 | 1,274.3287 | 0.148943 | -435.297831 | -435.28856 | -435.287616 | -435.331792 | 33.945 | CN1C=C(N)N=C1CO | Cn1cc(N)nc1CO | false | CCC1CC(C)CC1C | c1c[nH]cn1 | 127.147 | 33.5432 | -0.5054 | 4 | 2 |
56,324 | 2.43691 | 0.97833 | 0.80779 | 2.7239 | 69.92 | -0.2575 | 0.0061 | 0.2636 | 1,446.105 | 0.145365 | -476.279946 | -476.269545 | -476.268601 | -476.31833 | 34.511 | CC(=O)NCCOC=O | CC(=O)NCCOC=O | true | CCCCCCC(C)C | 131.131 | 30.6997 | -0.7045 | 3 | 1 | |
10,061 | 2.60463 | 1.14382 | 0.82942 | 2.0693 | 73.03 | -0.2391 | 0.0583 | 0.2974 | 1,380.6067 | 0.150852 | -384.903651 | -384.893232 | -384.892287 | -384.940524 | 34.876 | CC#CC(CO)CO | CC#CC(CO)CO | true | CCCC(CC)CC | 114.144 | 31.1116 | -0.3895 | 2 | 2 | |
84,924 | 2.16406 | 1.5487 | 1.07946 | 0.1138 | 93.38 | -0.2262 | 0.0217 | 0.2479 | 1,245.1445 | 0.206787 | -351.171249 | -351.161942 | -351.160998 | -351.204893 | 36.167 | CC1C=CCCC=C1C | CC1=CCCC=CC1C | false | CC1CCCCCC1C | C1=CCCC=CC1 | 122.211 | 41.295 | 2.9188 | 0 | 0 |
86,003 | 2.14878 | 1.33722 | 1.16855 | 2.2595 | 76.56 | -0.2277 | -0.0337 | 0.194 | 1,199.6945 | 0.167631 | -440.269635 | -440.259635 | -440.258691 | -440.304479 | 36.41 | CC1N(C)CC1(O)C=O | CC1N(C)CC1(O)C=O | true | CCC1(C)CC(C)C1C | C1CNC1 | 129.159 | 33.1058 | -0.7497 | 3 | 1 |
38,995 | 3.09317 | 1.75391 | 1.29904 | 2.6891 | 71.3 | -0.2359 | 0.0831 | 0.319 | 977.8657 | 0.150033 | -439.031019 | -439.024112 | -439.023168 | -439.062181 | 27.871 | C1N2CC3OCOCC123 | C1OCC23CN2CC3O1 | false | C1CCC23CC2CC3C1 | C1OCC23CN2CC3O1 | 127.143 | 29.996 | -0.5727 | 3 | 0 |
24,528 | 3.85518 | 1.72267 | 1.19064 | 4.297 | 87.14 | -0.1857 | -0.0581 | 0.1275 | 966.3557 | 0.117237 | -379.723535 | -379.71744 | -379.716496 | -379.753704 | 25.475 | N1C=CN=C2C=CC=C12 | c1cc2ncc[nH]c-2c1 | false | C1CCC2CCCC2C1 | c1cc2ncc[nH]c-2c1 | 118.139 | 35.2097 | 1.5145 | 1 | 1 |
102,935 | 3.35988 | 0.8411 | 0.70742 | 5.9074 | 73.84 | -0.2873 | -0.0019 | 0.2854 | 1,576.1374 | 0.145583 | -439.124837 | -439.114763 | -439.113819 | -439.161177 | 34.207 | CCC(COC=O)C#N | CCC(C#N)COC=O | false | CCCCC(CC)CC | 127.143 | 31.41 | 0.70918 | 3 | 0 | |
67,441 | 2.31736 | 1.9404 | 1.8172 | 1.1303 | 80.56 | -0.2221 | -0.0079 | 0.2142 | 914.4573 | 0.160606 | -385.838805 | -385.831562 | -385.830618 | -385.869825 | 30.195 | OC12C3CC1CC=C2C3 | OC12C3=CCC1CC2C3 | false | CC12C3CCC1CC2C3 | C1=C2CC3CC(C1)C23 | 122.167 | 33.8638 | 1.0874 | 1 | 1 |
95,716 | 2.68308 | 1.31024 | 0.98614 | 2.4965 | 76.18 | -0.2566 | 0.0127 | 0.2693 | 1,222.8604 | 0.172494 | -440.290792 | -440.28196 | -440.281016 | -440.324664 | 33.26 | OC1CCCC(=N)OC1 | N=C1CCCC(O)CO1 | false | CC1CCCC(C)CC1 | N=C1CCCCCO1 | 129.159 | 33.5365 | 0.52507 | 3 | 2 |
30,619 | 4.56362 | 0.99462 | 0.82483 | 2.2137 | 71.91 | -0.251 | -0.0471 | 0.2038 | 1,345.9519 | 0.124127 | -437.941527 | -437.933152 | -437.932207 | -437.975598 | 29.524 | CCC(=O)C1=COC=N1 | CCC(=O)c1cocn1 | false | CCC(C)C1CCCC1 | c1cocn1 | 125.127 | 31.1245 | 1.2673 | 3 | 0 |
41,530 | 2.89085 | 1.49292 | 1.07793 | 1.2262 | 85.48 | -0.2293 | 0.0235 | 0.2528 | 1,161.2743 | 0.184836 | -387.080777 | -387.072915 | -387.071971 | -387.113001 | 31.399 | C1CC2=CCOCCC12 | C1=C2CCC2CCOC1 | false | C1CCC2CCC2CC1 | C1=C2CCC2CCOC1 | 124.183 | 36.243 | 1.7431 | 1 | 0 |
48,545 | 2.89023 | 1.46911 | 1.43408 | 3.0121 | 76.54 | -0.2454 | -0.0267 | 0.2187 | 1,006.3696 | 0.149371 | -401.9281 | -401.920861 | -401.919917 | -401.959892 | 28.402 | O=CC12C3CC1CCN23 | O=CC12C3CCN1C2C3 | false | CCC12C3CCC1C2C3 | C1CN2C3CC1C32 | 123.155 | 32.013 | 0.0319 | 2 | 0 |
15,451 | 3.28107 | 1.97452 | 1.35155 | 5.2657 | 63.59 | -0.2683 | -0.0461 | 0.2223 | 865.1991 | 0.095694 | -361.500959 | -361.494045 | -361.493101 | -361.532844 | 24.945 | O=C1CC=CC1C#N | N#CC1C=CCC1=O | false | CCC1CCCC1C | O=C1CC=CC1 | 107.112 | 27.867 | 0.65518 | 2 | 0 |
129,531 | 5.16755 | 1.02575 | 0.85611 | 4.4998 | 64.65 | -0.2257 | 0.0213 | 0.247 | 1,247.211 | 0.10273 | -470.055839 | -470.047882 | -470.046938 | -470.090023 | 28.805 | NC(=O)OC1=CNN=C1 | NC(=O)Oc1cn[nH]c1 | false | CC(C)CC1CCCC1 | c1cn[nH]c1 | 127.103 | 28.7991 | -0.1328 | 3 | 2 |
65,987 | 2.26312 | 1.5065 | 1.37698 | 3.8729 | 74.14 | -0.269 | 0.0108 | 0.2797 | 1,074.0453 | 0.158842 | -423.042855 | -423.034114 | -423.03317 | -423.076412 | 32.559 | CC1(COC1=O)C1CC1 | CC1(C2CC2)COC1=O | false | CC1CCC1(C)C1CC1 | O=C1OCC1C1CC1 | 126.155 | 31.79 | 0.9595 | 2 | 0 |
95,536 | 2.25106 | 1.67802 | 1.22627 | 2.771 | 70.76 | -0.2508 | 0.0138 | 0.2646 | 1,037.3876 | 0.124078 | -437.847547 | -437.839176 | -437.838232 | -437.880486 | 31.227 | OC1COC=NC1C#C | C#CC1N=COCC1O | false | CCC1CCCCC1C | C1=NCCCO1 | 125.127 | 33.0718 | -0.5924 | 3 | 1 |
30,429 | 3.29176 | 1.19118 | 0.88541 | 3.1861 | 71.43 | -0.2 | 0.0399 | 0.24 | 1,285.0795 | 0.121764 | -475.039554 | -475.030139 | -475.029195 | -475.074584 | 32.672 | CN=C1OC(C)=C(O)O1 | CN=c1oc(C)c(O)o1 | false | CCC1CC(C)C(C)C1 | N=c1occo1 | 129.115 | 28.8628 | 0.41712 | 4 | 1 |
92,397 | 2.23724 | 1.76852 | 1.24012 | 2.682 | 77.46 | -0.2268 | 0.0063 | 0.233 | 1,056.6208 | 0.148296 | -398.081271 | -398.072903 | -398.071959 | -398.114121 | 31.431 | CN1CC2NCC12C#N | CN1CC2NCC21C#N | false | CCC12CCC1CC2C | C1NC2CNC12 | 123.159 | 32.7647 | -0.83402 | 3 | 1 |
96,895 | 2.63423 | 1.31512 | 1.05302 | 2.4181 | 83.78 | -0.243 | 0.03 | 0.273 | 1,249.6619 | 0.168455 | -403.133808 | -403.123988 | -403.123044 | -403.168384 | 35.681 | CN=C1OC2(C)CC12C | CN=C1OC2(C)CC12C | true | CCC1CC2(C)CC12C | N=C1OC2CC12 | 125.171 | 35.573 | 1.2136 | 2 | 0 |
107,035 | 3.83298 | 1.07063 | 0.95735 | 0.2436 | 91.27 | -0.2228 | 0.0226 | 0.2454 | 1,360.5546 | 0.205978 | -351.164314 | -351.155108 | -351.154164 | -351.197909 | 35.985 | CCC12CC1C(C)C=C2 | CCC12C=CC(C)C1C2 | false | CCC12CCC(C)C1C2 | C1=CC2CC2C1 | 122.211 | 39.135 | 2.6086 | 0 | 0 |
99,011 | 5.12389 | 0.69843 | 0.62329 | 3.5087 | 71.04 | -0.2374 | -0.0245 | 0.2129 | 1,754.3313 | 0.146671 | -472.442728 | -472.431868 | -472.430924 | -472.481104 | 36.056 | NCC(=O)NC(=O)CN | NCC(=O)NC(=O)CN | true | CCC(C)CC(C)CC | 131.135 | 31.2585 | -2.4534 | 4 | 3 | |
74,247 | 3.2437 | 1.2898 | 1.07154 | 1.8835 | 83.73 | -0.2231 | 0.0114 | 0.2345 | 1,167.5982 | 0.14689 | -364.758421 | -364.750054 | -364.749109 | -364.791171 | 32.336 | CC1=CC(C#C)N2CC12 | C#CC1C=C(C)C2CN12 | false | CCC1CC(C)C2CC12 | C1=CC2CN2C1 | 119.167 | 36.872 | 0.6323 | 1 | 0 |
87,262 | 3.3712 | 0.89462 | 0.7992 | 4.4803 | 81.61 | -0.2378 | 0.0393 | 0.2771 | 1,502.2339 | 0.181272 | -420.40821 | -420.398096 | -420.397152 | -420.443811 | 36.585 | CN1CC1(C)CNC=O | CN1CC1(C)CNC=O | true | CCCCC1(C)CC1C | C1CN1 | 128.175 | 35.1017 | -0.5635 | 2 | 1 |
20,202 | 3.9169 | 2.71225 | 2.06205 | 3.3097 | 64.05 | -0.2478 | -0.026 | 0.2217 | 680.8877 | 0.121588 | -362.599208 | -362.593747 | -362.592803 | -362.628439 | 22.634 | C1OC2=NCC3C1C23 | C1N=C2OCC3C1C23 | false | C1CC2C3CCC1C23 | C1N=C2OCC3C1C23 | 109.128 | 28.724 | 0.2909 | 2 | 0 |
529 | 15.60527 | 1.49376 | 1.39916 | 4.5806 | 51.68 | -0.2825 | 0.0109 | 0.2934 | 824.9588 | 0.106754 | -286.492223 | -286.485166 | -286.484222 | -286.52342 | 23.105 | CCOCC#N | CCOCC#N | true | CCCCCC | 85.106 | 22.106 | 0.54648 | 2 | 0 | |
113,054 | 3.29312 | 0.93626 | 0.78962 | 2.4756 | 86.95 | -0.2319 | -0.0159 | 0.2159 | 1,562.9563 | 0.204226 | -388.31629 | -388.305986 | -388.305042 | -388.352087 | 37.577 | CCC1CC(CC)C1=O | CCC1CC(CC)C1=O | true | CCC1CC(CC)C1C | O=C1CCC1 | 126.199 | 37.186 | 2.0116 | 1 | 0 |
41,825 | 2.3646 | 2.03363 | 1.52999 | 2.2537 | 69.97 | -0.2425 | 0.0758 | 0.3183 | 935.6003 | 0.162691 | -460.162375 | -460.155346 | -460.154402 | -460.193719 | 28.313 | C1OC2CC1OCOC2 | C1OCC2CC(CO2)O1 | false | C1CCC2CCC(C1)C2 | C1OCC2CC(CO2)O1 | 130.143 | 30.049 | 0.1482 | 3 | 0 |
42,074 | 2.48492 | 1.59349 | 1.08736 | 1.3731 | 83.06 | -0.2327 | 0.0066 | 0.2393 | 1,133.7969 | 0.160712 | -385.840944 | -385.832726 | -385.831782 | -385.873474 | 31.801 | C1CC=CCC#CCO1 | C1#CCOCCC=CC1 | false | C1CCCCCCCC1 | C1#CCOCCC=CC1 | 122.167 | 36.969 | 1.3564 | 1 | 0 |
6,927 | 4.49808 | 0.92475 | 0.86975 | 1.2725 | 79.31 | -0.2577 | 0.0815 | 0.3393 | 1,417.8267 | 0.198311 | -350.196099 | -350.186144 | -350.1852 | -350.230775 | 36.368 | CC1(C)CC1CCO | CC1(C)CC1CCO | true | CCCC1CC1(C)C | C1CC1 | 114.188 | 33.5908 | 1.4149 | 1 | 1 |
123,528 | 4.19223 | 1.80284 | 1.26069 | 0.6813 | 73.27 | -0.242 | -0.0639 | 0.1781 | 891.9734 | 0.094451 | -411.841692 | -411.836058 | -411.835114 | -411.871667 | 22.305 | C1=NN2C=NC=NC2=C1 | c1ncn2nccc2n1 | false | C1CCC2CCCC2C1 | c1ncn2nccc2n1 | 120.115 | 30.782 | 0.1243 | 4 | 0 |
92,088 | 2.55672 | 1.58741 | 1.24119 | 0.7889 | 78.12 | -0.2255 | 0.083 | 0.3085 | 1,105.0381 | 0.182059 | -424.206842 | -424.198085 | -424.197141 | -424.239918 | 34.151 | CC1OC2CC2OC1C | CC1OC2CC2OC1C | true | CC1CC2CC2CC1C | C1COC2CC2O1 | 128.171 | 33.287 | 0.9511 | 2 | 0 |
4,296 | 4.23219 | 2.06323 | 1.38704 | 4.6263 | 50.15 | -0.2731 | -0.0562 | 0.2169 | 776.0371 | 0.061981 | -450.653146 | -450.647212 | -450.646268 | -450.68374 | 21.322 | OC1=NC(=O)N=CO1 | O=c1ncoc(O)n1 | false | CC1CCCC(C)C1 | O=c1ncocn1 | 114.06 | 22.2328 | -0.8646 | 5 | 1 |
36,864 | 4.45313 | 0.8584 | 0.76225 | 1.8531 | 85.87 | -0.2237 | 0.0228 | 0.2465 | 1,530.3003 | 0.183033 | -387.079446 | -387.070582 | -387.069638 | -387.114153 | 32.693 | C(C1CC1)C1=CCOC1 | C1=C(CC2CC2)COC1 | false | C1CCC(CC2CC2)C1 | C1=C(CC2CC2)COC1 | 124.183 | 36.243 | 1.7431 | 1 | 0 |
59,547 | 2.47803 | 1.32734 | 1.01876 | 1.7136 | 85.5 | -0.2429 | 0.0801 | 0.323 | 1,291.2033 | 0.203687 | -388.270589 | -388.260712 | -388.259768 | -388.305016 | 37.57 | CC(C)C1CC2OC12C | CC(C)C1CC2OC21C | false | CC(C)C1CC2CC21C | C1CC2OC12 | 126.199 | 36.223 | 1.8198 | 1 | 0 |
63,661 | 3.10701 | 1.00863 | 0.92807 | 0.791 | 79.69 | -0.2301 | 0.0781 | 0.3081 | 1,372.2576 | 0.179615 | -424.181129 | -424.171418 | -424.170474 | -424.216002 | 36.802 | CC1(O)CC1OC1CC1 | CC1(O)CC1OC1CC1 | true | CC1(C)CC1CC1CC1 | C1CC1OC1CC1 | 128.171 | 33.1358 | 0.6887 | 2 | 1 |
74,772 | 3.07511 | 1.31221 | 1.28851 | 0.2233 | 88.49 | -0.2052 | 0.0099 | 0.2151 | 1,146.1422 | 0.183746 | -349.963355 | -349.955201 | -349.954257 | -349.995564 | 32.839 | CC1=CC2CC1C=C2C | CC1=CC2CC1C=C2C | true | CC1CC2CC1CC2C | C1=CC2C=CC1C2 | 120.195 | 39.111 | 2.5287 | 0 | 0 |
129,501 | 2.89805 | 1.65656 | 1.05465 | 6.1397 | 66.83 | -0.2137 | -0.0061 | 0.2076 | 1,043.3152 | 0.102375 | -466.227158 | -466.219058 | -466.218114 | -466.260107 | 29.78 | NC(=O)N1N=CNC1=N | N=c1[nH]cnn1C(N)=O | false | CC(C)C1CCCC1C | N=c1[nH]cn[nH]1 | 127.107 | 27.4138 | -1.38253 | 4 | 3 |
115,825 | 3.52613 | 1.13078 | 1.06483 | 1.6653 | 71.66 | -0.2615 | 0.0765 | 0.338 | 1,214.4696 | 0.158553 | -460.140236 | -460.131557 | -460.130613 | -460.174386 | 31.848 | COC1CC2(CO2)CO1 | COC1CC2(CO1)CO2 | false | CCC1CCC2(CC2)C1 | C1CC2(CO1)CO2 | 130.143 | 30.049 | 0.1482 | 3 | 0 |
133,681 | 3.12855 | 0.92725 | 0.83554 | 2.744 | 54.95 | -0.275 | 0.0138 | 0.2888 | 1,302.9102 | 0.09725 | -564.382331 | -564.373418 | -564.372474 | -564.417058 | 31.403 | NC(CC(F)(F)F)C#N | N#CC(N)CC(F)(F)F | false | CCC(C)CC(C)(C)C | 138.092 | 24.2604 | 0.78968 | 2 | 1 |
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