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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
25,538 | 5.00092 | 0.96861 | 0.82413 | 2.6442 | 59.99 | -0.2471 | -0.018 | 0.2291 | 1,270.9651 | 0.076671 | -509.788645 | -509.78108 | -509.780135 | -509.822163 | 26.316 | N=COC1=COC(=O)O1 | N=COc1coc(=O)o1 | false | CCCC1CCC(C)C1 | O=c1occo1 | 129.071 | 26.6557 | 0.21867 | 5 | 1 |
74,309 | 2.46533 | 1.38998 | 0.89867 | 2.4136 | 80.75 | -0.2239 | -0.0262 | 0.1976 | 1,259.2641 | 0.13597 | -418.06069 | -418.052181 | -418.051237 | -418.094045 | 31.282 | CC1=CN(C=O)C(=N)C1 | CC1=CN(C=O)C(=N)C1 | true | CCC1CC(C)CC1C | N=C1CC=CN1 | 124.143 | 34.0037 | 0.72957 | 2 | 1 |
34,292 | 3.61132 | 1.56248 | 1.40008 | 5.3186 | 65.59 | -0.2724 | -0.0304 | 0.2421 | 915.2461 | 0.101982 | -436.672749 | -436.666169 | -436.665224 | -436.703606 | 26.094 | N#CC12OCC(O1)C=C2 | N#CC12C=CC(CO1)O2 | false | CCC12CCC(CC1)C2 | C1=CC2OCC1O2 | 123.111 | 28.309 | 0.19148 | 3 | 0 |
28,756 | 6.41875 | 0.84572 | 0.76568 | 2.0941 | 67.64 | -0.2081 | 0.0058 | 0.2139 | 1,390.7542 | 0.101816 | -470.031867 | -470.023862 | -470.022918 | -470.06519 | 29.033 | OC1=NC=C(N1)OC=N | N=COc1cnc(O)[nH]1 | false | CCCC1CCC(C)C1 | c1c[nH]cn1 | 127.103 | 29.6642 | 0.10117 | 4 | 3 |
26,597 | 2.28106 | 1.844 | 1.0281 | 6.7339 | 79.79 | -0.2025 | -0.0028 | 0.1997 | 1,114.6699 | 0.137711 | -418.074966 | -418.066455 | -418.065511 | -418.107767 | 32.423 | CC1=C([O-])C=CNC1=[NH2+] | Cc1c([O-])cc[nH]c1=[NH2+] | false | CC1CCCC(C)C1C | [NH2+]=c1cccc[nH]1 | 124.143 | 30.0361 | -1.94348 | 1 | 2 |
58,465 | 2.35069 | 1.24214 | 1.15183 | 1.5313 | 74.19 | -0.2485 | 0.0606 | 0.3091 | 1,211.046 | 0.180208 | -461.348704 | -461.338823 | -461.337878 | -461.382838 | 38.177 | CC(O)C1(O)CC(O)C1 | CC(O)C1(O)CC(O)C1 | true | CC1CC(C)(C(C)C)C1 | C1CCC1 | 132.159 | 31.8714 | -0.747 | 3 | 3 |
65,506 | 2.89964 | 1.41402 | 1.26363 | 2.7887 | 78.12 | -0.2356 | 0.0862 | 0.3218 | 1,090.5432 | 0.170511 | -403.077025 | -403.068702 | -403.067758 | -403.10969 | 32.5 | CC1(CC2CN12)C1CO1 | CC1(C2CO2)CC2CN21 | false | CC1(C2CC2)CC2CC21 | C1OC1C1CC2CN21 | 125.171 | 33.256 | 0.2318 | 2 | 0 |
116,379 | 3.05506 | 1.27784 | 1.02111 | 1.7378 | 70.08 | -0.2512 | 0.0087 | 0.2598 | 1,180.119 | 0.148364 | -476.21515 | -476.206718 | -476.205774 | -476.248662 | 31.109 | OCC1OCCN=CO1 | OCC1OC=NCCO1 | false | CCC1CCCCCC1 | C1=NCCOCO1 | 131.131 | 31.2698 | -0.6201 | 4 | 1 |
5,333 | 6.2509 | 1.57241 | 1.28798 | 1.8907 | 74.03 | -0.1711 | 0.049 | 0.22 | 930.731 | 0.133141 | -342.777931 | -342.770931 | -342.769987 | -342.808912 | 26.964 | NC1=CN2CCC2=C1 | Nc1cc2n(c1)CC2 | false | CC1CC2CCC2C1 | c1cc2n(c1)CC2 | 108.144 | 32.5484 | 0.6264 | 2 | 1 |
113,736 | 2.57902 | 1.09159 | 0.90418 | 1.6892 | 80.33 | -0.235 | 0.0183 | 0.2533 | 1,373.5316 | 0.170489 | -399.299581 | -399.289586 | -399.288642 | -399.335093 | 35.984 | CCN1CC1C(N)C#N | CCN1CC1C(N)C#N | true | CCC(C)C1CC1CC | C1CN1 | 125.175 | 34.6234 | -0.45862 | 3 | 1 |
18,560 | 3.70262 | 2.00737 | 1.60652 | 1.6695 | 63.79 | -0.2397 | -0.0284 | 0.2113 | 815.6551 | 0.131521 | -383.753169 | -383.746518 | -383.745574 | -383.784349 | 25.483 | O=C1CC2OCCC12 | O=C1CC2OCCC12 | true | CC1CC2CCCC12 | O=C1CC2OCCC12 | 112.128 | 27.471 | 0.3643 | 2 | 0 |
19,910 | 4.60891 | 1.56661 | 1.42014 | 2.2272 | 72.17 | -0.2011 | 0.0626 | 0.2637 | 947.8077 | 0.153499 | -343.866516 | -343.859144 | -343.8582 | -343.898295 | 28.75 | CCN1C2C3NC3C12 | CCN1C2C3NC3C21 | false | CCC1C2C3CC3C12 | N1C2C1C1NC21 | 110.16 | 30.6677 | -0.5869 | 2 | 1 |
94,417 | 2.58435 | 1.36386 | 1.29491 | 4.529 | 72.33 | -0.2274 | -0.0017 | 0.2257 | 1,091.1677 | 0.147522 | -439.080053 | -439.071661 | -439.070717 | -439.113229 | 30.867 | CN1CCC11COC1=O | CN1CCC12COC2=O | false | CC1CCC12CCC2C | O=C1OCC12CCN2 | 127.143 | 30.937 | -0.3825 | 3 | 0 |
9,604 | 3.7516 | 1.39066 | 1.18988 | 3.1783 | 71.82 | -0.2364 | 0.0408 | 0.2772 | 1,043.2754 | 0.139853 | -363.800035 | -363.791042 | -363.790097 | -363.833189 | 32.894 | CC1(CO)NC1C#C | C#CC1NC1(C)CO | false | CCC1CC1(C)CC | C1CN1 | 111.144 | 31.2475 | -0.6576 | 2 | 2 |
42,118 | 2.18033 | 1.97528 | 1.16951 | 1.772 | 74.22 | -0.2504 | -0.0114 | 0.2389 | 1,050.0583 | 0.149546 | -439.06502 | -439.057296 | -439.056352 | -439.097093 | 29.891 | C1OCC=CCN=CO1 | C1=CCOCOC=NC1 | false | C1CCCCCCCC1 | C1=CCOCOC=NC1 | 127.143 | 34.403 | 0.5752 | 3 | 0 |
37,489 | 3.87705 | 1.95223 | 1.66764 | 1.4359 | 81.22 | -0.2046 | -0.0325 | 0.172 | 847.209 | 0.150726 | -364.689297 | -364.68352 | -364.682576 | -364.718911 | 25.802 | C1C2C3C4CC=C2C4N13 | C1=C2C3CN4C2C(C1)C34 | false | C1CC2C3C1C1CC3C12 | C1=C2C3CN4C2C(C1)C34 | 119.167 | 33.962 | 0.6289 | 1 | 0 |
22,269 | 2.9363 | 1.03768 | 0.92974 | 0.7827 | 79.84 | -0.2334 | 0.008 | 0.2414 | 1,357.4532 | 0.167369 | -440.235828 | -440.225404 | -440.22446 | -440.271322 | 38.311 | CC1CC1(O)C(C)=NO | CC(=NO)C1(O)CC1C | false | CCC(C)C1(C)CC1C | C1CC1 | 129.159 | 33.6263 | 0.6074 | 3 | 2 |
52,535 | 3.19215 | 0.92229 | 0.72889 | 4.3066 | 85.25 | -0.235 | -0.0133 | 0.2217 | 1,559.451 | 0.14636 | -401.93912 | -401.929077 | -401.928133 | -401.978107 | 33.116 | CC#CC(=O)N1CCC1 | CC#CC(=O)N1CCC1 | true | CCCC(C)C1CCC1 | C1CNC1 | 123.155 | 34.647 | 0.242 | 1 | 0 |
9,804 | 3.48457 | 1.42835 | 1.37604 | 2.2508 | 68.24 | -0.2642 | -0.0373 | 0.2269 | 994.5048 | 0.151552 | -384.93852 | -384.929888 | -384.928944 | -384.97153 | 31.91 | CC1(CC1)C(O)C=O | CC1(C(O)C=O)CC1 | false | CCC(C)C1(C)CC1 | C1CC1 | 114.144 | 29.4118 | 0.3463 | 2 | 1 |
37,905 | 3.03746 | 2.11288 | 1.96288 | 0.8848 | 83.66 | -0.2072 | -0.0222 | 0.1851 | 828.3288 | 0.162451 | -348.659595 | -348.653739 | -348.652795 | -348.689243 | 26.444 | C1C2C3CC=C4C1C2C34 | C1=C2C3CC4C(C1)C2C34 | false | C1CC2C3CC4C1C2C43 | C1=C2C3CC4C(C1)C2C34 | 118.179 | 34.767 | 1.8284 | 0 | 0 |
19,730 | 4.05683 | 2.5679 | 2.27135 | 1.5913 | 67.01 | -0.2325 | 0.0079 | 0.2405 | 672.5847 | 0.134178 | -346.579663 | -346.574497 | -346.573553 | -346.608517 | 22.636 | C1C2OC3C2C=CC13 | C1=CC2C3CC1C2O3 | false | C1CC2C3CC1C2C3 | C1=CC2C3CC1C2O3 | 108.14 | 29.398 | 0.9597 | 1 | 0 |
108,448 | 2.25141 | 1.73862 | 1.23533 | 2.5043 | 72.34 | -0.2221 | -0.0288 | 0.1933 | 1,063.1237 | 0.14635 | -439.043609 | -439.034889 | -439.033945 | -439.077356 | 31.996 | COC12CNC1CC2=O | COC12CNC1CC2=O | true | CCC12CCC1CC2C | O=C1CC2NCC12 | 127.143 | 31.1547 | -0.6838 | 3 | 1 |
86,120 | 2.8621 | 1.3124 | 0.92016 | 3.7332 | 83.05 | -0.2349 | 0.019 | 0.2539 | 1,286.6797 | 0.171092 | -403.205228 | -403.19591 | -403.194966 | -403.239639 | 33.921 | CN1CC(C)=CCC1=O | CC1=CCC(=O)N(C)C1 | false | CC1CCC(C)C(C)C1 | O=C1CC=CCN1 | 125.171 | 36.011 | 0.7948 | 1 | 0 |
79,743 | 2.31156 | 1.71195 | 1.32238 | 1.6398 | 84.92 | -0.2142 | 0.0789 | 0.2931 | 1,094.4187 | 0.195545 | -367.17472 | -367.166293 | -367.165349 | -367.207057 | 33.907 | CC1C2C3CN3CC12C | CC1C2C3CN3CC12C | true | CC1C2C3CC3CC12C | C1C2CN3CC3C12 | 123.199 | 36.122 | 0.9564 | 1 | 0 |
91,617 | 2.32274 | 2.10507 | 1.50952 | 4.9567 | 59.27 | -0.2619 | 0.0026 | 0.2645 | 886.3893 | 0.114189 | -494.93286 | -494.925962 | -494.925018 | -494.964208 | 26.875 | OC1CC2OC1C(=O)O2 | O=C1OC2CC(O)C1O2 | false | CC1CC2CC(C)C1C2 | O=C1OC2CCC1O2 | 130.099 | 25.3768 | -0.9809 | 4 | 1 |
114,965 | 2.92953 | 1.2471 | 1.00263 | 0.4346 | 91.97 | -0.2199 | 0.0266 | 0.2465 | 1,295.687 | 0.207286 | -351.145493 | -351.136814 | -351.13587 | -351.178772 | 34.193 | CCC1CC=C2CCC12 | CCC1CC=C2CCC21 | false | CCC1CCC2CCC12 | C1=C2CCC2CC1 | 122.211 | 39.205 | 2.7527 | 0 | 0 |
79,714 | 2.83373 | 1.69437 | 1.35826 | 4.2772 | 70.35 | -0.2352 | 0.0678 | 0.303 | 970.5591 | 0.150228 | -439.021112 | -439.014132 | -439.013187 | -439.051996 | 29.513 | OC1C2C3NC3C1C2O | OC1C2C(O)C1C1NC12 | false | CC1C2C(C)C1C1CC12 | C1C2CC1C1NC21 | 127.143 | 29.7053 | -1.6918 | 3 | 3 |
52,047 | 4.02482 | 0.86459 | 0.75463 | 3.7396 | 72.85 | -0.2786 | -0.0037 | 0.2749 | 1,446.677 | 0.123848 | -434.038613 | -434.029502 | -434.028558 | -434.073956 | 31.381 | N=COCC1(CN1)C#N | N#CC1(COC=N)CN1 | false | CCCCC1(CC)CC1 | C1CN1 | 125.131 | 31.0824 | -0.52435 | 4 | 2 |
74,201 | 2.78167 | 1.38638 | 0.95416 | 0.7376 | 78.36 | -0.2526 | -0.0885 | 0.1641 | 1,191.5648 | 0.135789 | -421.893078 | -421.884694 | -421.88375 | -421.9264 | 30.952 | CC1=CC(=O)CCC1=O | CC1=CC(=O)CCC1=O | true | CC1CCC(C)C(C)C1 | O=C1C=CC(=O)CC1 | 124.139 | 33.005 | 0.8647 | 2 | 0 |
70,025 | 3.26915 | 1.48778 | 1.32445 | 2.6314 | 77.86 | -0.2152 | 0.0735 | 0.2888 | 1,047.3553 | 0.172983 | -403.110984 | -403.103276 | -403.102332 | -403.142894 | 30.766 | CC12NC1C1OCCC21 | CC12NC1C1OCCC12 | false | CC12CC1C1CCCC12 | C1CC2C3NC3C2O1 | 125.171 | 33.1757 | 0.1356 | 2 | 1 |
89,041 | 3.26746 | 0.99549 | 0.87189 | 2.2744 | 72.95 | -0.2254 | 0.0564 | 0.2818 | 1,368.7385 | 0.158346 | -456.351969 | -456.342192 | -456.341247 | -456.388215 | 35.002 | CN1CC1COC(N)=O | CN1CC1COC(N)=O | true | CC(C)CCC1CC1C | C1CN1 | 130.147 | 31.9534 | -0.6043 | 3 | 1 |
47,768 | 2.02263 | 1.69681 | 1.23552 | 1.6274 | 74.41 | -0.2434 | -0.0275 | 0.2158 | 1,070.6801 | 0.135615 | -421.811641 | -421.803344 | -421.8024 | -421.844727 | 31.213 | O=C1CCOCC1C#C | C#CC1COCCC1=O | false | CCC1CCCCC1C | O=C1CCOCC1 | 124.139 | 32.766 | 0.2252 | 2 | 0 |
51,262 | 5.14301 | 0.93432 | 0.85587 | 3.6767 | 69.85 | -0.2507 | -0.0252 | 0.2255 | 1,317.7673 | 0.123719 | -437.890398 | -437.882526 | -437.881581 | -437.9242 | 28.622 | O=CCC1=NC2CC2O1 | O=CCC1=NC2CC2O1 | true | CCCC1CC2CC2C1 | C1=NC2CC2O1 | 125.127 | 31.394 | 0.145 | 3 | 0 |
61,616 | 3.3259 | 0.82018 | 0.7185 | 1.3182 | 85.27 | -0.2559 | 0.0348 | 0.2907 | 1,622.0655 | 0.179763 | -387.038675 | -387.02826 | -387.027316 | -387.074702 | 38.26 | CC1CC1CC(O)C#C | C#CC(O)CC1CC1C | false | CCC(C)CC1CC1C | C1CC1 | 124.183 | 36.7278 | 1.0266 | 1 | 1 |
4,964 | 3.22339 | 2.18358 | 1.323 | 2.757 | 77.28 | -0.2452 | -0.015 | 0.2302 | 923.656 | 0.143862 | -326.800565 | -326.793142 | -326.792198 | -326.831991 | 27.97 | CC1=CC=NC=C1C | Cc1ccncc1C | false | CC1CCCCC1C | c1ccncc1 | 107.156 | 33.711 | 1.69844 | 1 | 0 |
109,401 | 3.32276 | 1.17921 | 0.91074 | 3.0542 | 70.57 | -0.2569 | 0.0055 | 0.2624 | 1,254.3858 | 0.148576 | -476.222176 | -476.213792 | -476.212848 | -476.255567 | 31.003 | OCC1=NCCOCO1 | OCC1=NCCOCO1 | true | CCC1CCCCCC1 | C1=NCCOCO1 | 131.131 | 31.2918 | -0.6185 | 4 | 1 |
54,063 | 2.14668 | 1.13092 | 0.83121 | 3.7026 | 75.86 | -0.2521 | -0.0351 | 0.217 | 1,383.5838 | 0.130541 | -421.818479 | -421.808015 | -421.80707 | -421.855956 | 35.497 | CC(=O)C(CC=O)C#C | C#CC(CC=O)C(C)=O | false | CCCC(CC)C(C)C | 124.139 | 33.685 | 0.4138 | 2 | 0 | |
4,101 | 3.527 | 1.92635 | 1.27062 | 1.8423 | 67.98 | -0.2203 | -0.0323 | 0.188 | 911.4061 | 0.120069 | -395.962326 | -395.954718 | -395.953774 | -395.99428 | 28.527 | NC1=NCCC1=NO | NC1=NCCC1=NO | true | CCC1CCCC1C | N=C1C=NCC1 | 113.12 | 30.3279 | -0.4225 | 4 | 2 |
5,735 | 3.88315 | 2.07387 | 1.38217 | 1.5633 | 73.47 | -0.1696 | 0.0535 | 0.2231 | 875.8369 | 0.133094 | -342.776524 | -342.769355 | -342.768411 | -342.80813 | 26.939 | NC1=C2CCN2C=C1 | Nc1ccn2c1CC2 | false | CC1CCC2CCC12 | c1cc2n(c1)CC2 | 108.144 | 32.5484 | 0.6264 | 2 | 1 |
11,414 | 3.65411 | 1.51194 | 1.21354 | 4.0856 | 67.96 | -0.2432 | 0.0616 | 0.3047 | 1,030.6973 | 0.156119 | -381.180649 | -381.172715 | -381.171771 | -381.213074 | 29.633 | CCC1CNC(=O)N1 | CCC1CNC(=O)N1 | true | CCC1CCC(C)C1 | O=C1NCCN1 | 114.148 | 30.6134 | 0.0778 | 1 | 2 |
131,670 | 2.73712 | 1.46621 | 0.96041 | 2.1359 | 71.33 | -0.2354 | -0.0554 | 0.18 | 1,140.4399 | 0.114391 | -453.981126 | -453.973282 | -453.972338 | -454.013833 | 28.811 | OCC1=CC=NNC1=O | O=c1[nH]nccc1CO | false | CCC1CCCCC1C | O=c1cccn[nH]1 | 126.115 | 30.7805 | -0.7378 | 3 | 2 |
6,589 | 3.86299 | 1.82039 | 1.56564 | 1.7944 | 67.02 | -0.2517 | 0.0748 | 0.3265 | 860.2554 | 0.154449 | -384.93177 | -384.924517 | -384.923572 | -384.962463 | 29.816 | OC12CC(O)(C1)CC2 | OC12CCC(O)(C1)C2 | false | CC12CCC(C)(C1)C2 | C1CC2CC1C2 | 114.144 | 28.3676 | 0.0362 | 2 | 2 |
82,580 | 3.51339 | 1.37225 | 1.20168 | 2.281 | 67.08 | -0.244 | 0.0507 | 0.2947 | 1,041.9428 | 0.13534 | -458.882629 | -458.874966 | -458.874022 | -458.91507 | 29.394 | OC1C2OC3(COC3)C12 | OC1C2OC3(COC3)C12 | true | CC1C2CC3(CCC3)C12 | C1C2OC3(COC3)C12 | 128.127 | 27.9198 | -0.8551 | 3 | 1 |
105,602 | 2.17844 | 1.52235 | 1.25735 | 2.6709 | 65.47 | -0.2443 | -0.0542 | 0.1901 | 1,064.3101 | 0.122725 | -475.031244 | -475.022215 | -475.021271 | -475.065736 | 31.304 | CNC1(COC1=O)C=O | CNC1(C=O)COC1=O | false | CCC1(CC)CCC1C | O=C1CCO1 | 129.115 | 28.8137 | -1.2997 | 4 | 1 |
12,330 | 2.90928 | 2.28669 | 1.443 | 1.3947 | 62.02 | -0.2385 | -0.0358 | 0.2027 | 852.7341 | 0.118957 | -399.824357 | -399.816816 | -399.815872 | -399.857402 | 26.667 | CC1N=COCC1=O | CC1N=COCC1=O | true | CC1CCCCC1C | O=C1CN=COC1 | 113.116 | 28.913 | 0.0025 | 3 | 0 |
51,609 | 4.3747 | 0.77245 | 0.69444 | 2.3027 | 68.94 | -0.2546 | -0.0146 | 0.24 | 1,542.0142 | 0.122463 | -475.043206 | -475.034062 | -475.033117 | -475.079104 | 31.275 | O=CNC1CC1OC=O | O=CNC1CC1OC=O | true | CCCC1CC1CCC | C1CC1 | 129.115 | 28.5417 | -0.9537 | 3 | 1 |
64,081 | 3.43027 | 1.2358 | 1.11559 | 3.6252 | 77.93 | -0.2493 | -0.0406 | 0.2087 | 1,145.6858 | 0.147374 | -439.105061 | -439.096381 | -439.095437 | -439.138131 | 33.067 | CC1(O)COC(=N)C=C1 | CC1(O)C=CC(=N)OC1 | false | CC1CCC(C)(C)CC1 | N=C1C=CCCO1 | 127.143 | 33.4425 | 0.30107 | 3 | 2 |
71,217 | 2.51028 | 2.06736 | 1.64636 | 1.1997 | 67.87 | -0.2313 | -0.027 | 0.2043 | 867.2109 | 0.125758 | -437.842311 | -437.835588 | -437.834644 | -437.873094 | 27.396 | OC12CN3C(CC13)C2=O | O=C1C2CC3N2CC13O | false | CC1C2CC3C2CC13C | O=C1C2CN3C1CC23 | 125.127 | 28.8558 | -1.2433 | 3 | 1 |
40,531 | 4.43082 | 1.03311 | 0.96433 | 1.325 | 86.64 | -0.2125 | 0.0199 | 0.2324 | 1,290.4949 | 0.173064 | -365.982322 | -365.974562 | -365.973618 | -366.014935 | 30.998 | C1CC1C1=CC2NC2C1 | C1=C(C2CC2)CC2NC12 | false | C1CC1C1CC2CC2C1 | C1=C(C2CC2)CC2NC12 | 121.183 | 36.1357 | 1.0669 | 1 | 1 |
121,340 | 3.05815 | 0.98532 | 0.81599 | 2.4264 | 69.37 | -0.2692 | 0.0188 | 0.288 | 1,396.4891 | 0.147654 | -476.226039 | -476.216978 | -476.216034 | -476.260849 | 32.001 | OCCC1OCOC1=N | N=C1OCOC1CCO | false | CCCC1CCCC1C | N=C1COCO1 | 131.131 | 30.2545 | -0.28103 | 4 | 2 |
18,753 | 2.76301 | 2.17445 | 1.52713 | 1.6584 | 73.58 | -0.2509 | 0.063 | 0.314 | 909.3714 | 0.177959 | -348.974936 | -348.967166 | -348.966221 | -349.006721 | 30.712 | CC1CC2CC(O)C12 | CC1CC2CC(O)C12 | true | CC1CC2CC(C)C12 | C1CC2CCC12 | 112.172 | 31.3848 | 1.0232 | 1 | 1 |
79,367 | 3.07998 | 1.4663 | 1.13935 | 1.6578 | 84.26 | -0.2318 | 0.0233 | 0.2551 | 1,106.3199 | 0.146649 | -364.684054 | -364.676141 | -364.675197 | -364.716122 | 31.456 | CC1C2C3CC2(C#C)N13 | C#CC12CC3C1C(C)N32 | false | CCC12CC3C1C(C)C32 | C1C2C3CN2C13 | 119.167 | 34.76 | 0.4646 | 1 | 0 |
110,026 | 1.97716 | 1.64221 | 1.01345 | 3.4553 | 76.32 | -0.2577 | 0.0262 | 0.2838 | 1,214.9449 | 0.171257 | -440.305586 | -440.296295 | -440.295351 | -440.339754 | 34.396 | CCC1C(O)COC1=N | CCC1C(=N)OCC1O | false | CCC1C(C)CCC1C | N=C1CCCO1 | 129.159 | 33.4665 | 0.38097 | 3 | 2 |
57,866 | 3.08617 | 0.99809 | 0.87234 | 1.973 | 83.47 | -0.2475 | -0.0139 | 0.2336 | 1,427.6986 | 0.181388 | -420.449927 | -420.439367 | -420.438423 | -420.485746 | 37.644 | CC(C)C(=O)N(C)C=N | CC(C)C(=O)N(C)C=N | true | CCC(C)C(C)C(C)C | 128.175 | 36.3917 | 0.70787 | 2 | 1 | |
121,980 | 2.24274 | 0.7404 | 0.5794 | 3.1539 | 77.09 | -0.2687 | 0.0068 | 0.2756 | 1,892.0444 | 0.179503 | -461.388039 | -461.377051 | -461.376106 | -461.425898 | 37.708 | CC(CCCO)OC=O | CC(CCCO)OC=O | true | CCCCC(C)CCC | 132.159 | 32.9308 | 0.3204 | 3 | 1 | |
122,783 | 5.42325 | 0.56839 | 0.51946 | 1.405 | 73.76 | -0.2741 | -0.0409 | 0.2332 | 2,009.8841 | 0.132632 | -458.945513 | -458.935241 | -458.934297 | -458.982393 | 34.811 | OCCCOC(=O)C#C | C#CC(=O)OCCCO | false | CCCCCC(C)CC | 128.127 | 31.4948 | -0.4548 | 3 | 1 | |
103,978 | 2.15792 | 1.77707 | 1.20428 | 3.1424 | 71.08 | -0.2294 | 0.0514 | 0.2808 | 1,066.6424 | 0.158063 | -460.115472 | -460.106608 | -460.105664 | -460.148538 | 34.606 | OCC1(O)CC2C(O)C12 | OCC1(O)CC2C(O)C21 | false | CCC1(C)CC2C(C)C21 | C1CC2CC12 | 130.143 | 29.6394 | -1.2796 | 3 | 3 |
97,852 | 5.32435 | 0.66612 | 0.63783 | 1.6746 | 82.24 | -0.2495 | 0.018 | 0.2674 | 1,791.2222 | 0.147822 | -401.935534 | -401.926274 | -401.92533 | -401.972685 | 31.864 | CCC#CC1COC=N1 | CCC#CC1COC=N1 | true | CCCCC1CCCC1 | C1=NCCO1 | 123.155 | 36.299 | 0.8269 | 2 | 0 |
72,452 | 2.32422 | 2.15444 | 1.51086 | 2.9475 | 72.49 | -0.2533 | 0.0694 | 0.3227 | 930.1724 | 0.161686 | -423.019469 | -423.01249 | -423.011546 | -423.050268 | 29.637 | OC12CCC(C1)C1OC21 | OC12CCC(C1)C1OC12 | false | CC12CCC(C1)C1CC12 | C1CC2CC1C1OC21 | 126.155 | 30.9518 | 0.2986 | 2 | 1 |
56,451 | 2.63195 | 1.23889 | 0.92745 | 2.5667 | 67.29 | -0.2828 | -0.0671 | 0.2157 | 1,215.7398 | 0.111721 | -453.934155 | -453.925413 | -453.924469 | -453.968526 | 30.787 | OC(C#N)C(=O)C1CN1 | N#CC(O)C(=O)C1CN1 | false | CCC(C)C(C)C1CC1 | C1CN1 | 126.115 | 28.4175 | -1.58822 | 4 | 2 |
84,881 | 2.14918 | 1.77828 | 1.33556 | 3.08 | 75.12 | -0.2423 | 0.0318 | 0.2742 | 1,057.9346 | 0.17058 | -440.30114 | -440.29213 | -440.291186 | -440.334084 | 34.863 | CC1N=COCC1(C)O | CC1N=COCC1(C)O | true | CC1CCCCC1(C)C | C1=NCCCO1 | 129.159 | 34.5298 | 0.1844 | 3 | 1 |
81,591 | 3.38551 | 1.15676 | 1.00325 | 1.4043 | 82.29 | -0.2507 | 0.0759 | 0.3265 | 1,255.2718 | 0.183475 | -387.014564 | -387.006363 | -387.005419 | -387.047537 | 32.709 | OC1C2CC1C2C1CC1 | OC1C2CC1C2C1CC1 | true | CC1C2CC1C2C1CC1 | C1CC1C1C2CC1C2 | 124.183 | 33.8178 | 1.0232 | 1 | 1 |
18,665 | 3.56666 | 2.37367 | 1.59828 | 1.4704 | 63.05 | -0.2415 | -0.0157 | 0.2258 | 767.9337 | 0.11046 | -378.760636 | -378.75455 | -378.753606 | -378.790769 | 23.822 | O=C1NC=NC2CC12 | O=C1NC=NC2CC12 | true | CC1CCCC2CC12 | O=C1NC=NC2CC12 | 110.116 | 28.5297 | -0.467 | 2 | 1 |
33,980 | 2.34832 | 1.74638 | 1.21444 | 5.1634 | 74.5 | -0.2707 | 0.0111 | 0.2819 | 1,030.4587 | 0.124345 | -400.710009 | -400.702404 | -400.70146 | -400.74216 | 29.14 | N#CC12CC1CC21CO1 | N#CC12CC1CC21CO1 | true | CCC12CC1CC21CC1 | C1C2CC3(CO3)C12 | 121.139 | 29.453 | 0.68898 | 2 | 0 |
80,871 | 2.55383 | 1.75848 | 1.45108 | 1.3325 | 77.88 | -0.221 | 0.0696 | 0.2905 | 996.235 | 0.172022 | -403.086018 | -403.078196 | -403.077252 | -403.117568 | 32.258 | CC12CC(C1O)N1CC21 | CC12CC(C1O)N1CC12 | false | CC1C2CC1(C)C1CC21 | C1C2CC1N1CC21 | 125.171 | 33.0128 | -0.1763 | 2 | 1 |
86,123 | 1.99713 | 1.67228 | 1.06953 | 0.2851 | 93.05 | -0.2249 | 0.0278 | 0.2527 | 1,242.0729 | 0.20642 | -351.174665 | -351.16528 | -351.164336 | -351.208779 | 36.2 | CC1CC(C)=CCC=C1 | CC1=CCC=CC(C)C1 | false | CC1CCCCC(C)C1 | C1=CCCC=CC1 | 122.211 | 41.295 | 2.9188 | 0 | 0 |
54,484 | 3.41667 | 1.4154 | 1.14373 | 2.0261 | 69.6 | -0.2466 | -0.0089 | 0.2377 | 1,053.4649 | 0.124817 | -437.912153 | -437.904448 | -437.903504 | -437.94432 | 29.941 | NC(=O)C12CC=CC1O2 | NC(=O)C12CC=CC1O2 | true | CC(C)C12CCCC1C2 | C1=CC2OC2C1 | 125.127 | 30.5554 | -0.4308 | 2 | 1 |
5,420 | 3.73991 | 2.03045 | 1.31598 | 4.3402 | 58.13 | -0.2242 | -0.0327 | 0.1915 | 834.7848 | 0.085383 | -414.737877 | -414.731312 | -414.730368 | -414.76872 | 23.974 | O=CN1C=CNC1=O | O=Cn1cc[nH]c1=O | false | CCC1CCCC1C | O=c1[nH]cc[nH]1 | 112.088 | 27.2012 | -0.7853 | 3 | 1 |
5,867 | 4.02735 | 1.00871 | 0.99054 | 4.4367 | 76.2 | -0.2421 | 0.0263 | 0.2684 | 1,278.0444 | 0.175079 | -345.195733 | -345.185965 | -345.185021 | -345.23028 | 35.563 | CC(C)(C)NCC#N | CC(C)(C)NCC#N | true | CCCCC(C)(C)C | 112.176 | 33.3687 | 0.89808 | 2 | 1 | |
48,273 | 2.23125 | 1.14382 | 0.83552 | 3.3482 | 73.93 | -0.2432 | -0.0578 | 0.1854 | 1,369.7443 | 0.134177 | -417.991384 | -417.982146 | -417.981202 | -418.026847 | 32.593 | O=CC(NC1CC1)C#N | N#CC(C=O)NC1CC1 | false | CCC(CC)CC1CC1 | C1CC1 | 124.143 | 31.6227 | -0.17052 | 3 | 1 |
27,761 | 2.26241 | 1.81532 | 1.03296 | 0.4276 | 77.87 | -0.1594 | 0.0521 | 0.2115 | 1,120.1801 | 0.137556 | -417.994027 | -417.985694 | -417.98475 | -418.026725 | 31.571 | NC1=C2CCN2C(O)=C1 | Nc1cc(O)n2c1CC2 | false | CC1CC(C)C2CCC12 | c1cc2n(c1)CC2 | 124.143 | 34.2132 | 0.332 | 3 | 2 |
112,972 | 4.76318 | 0.77567 | 0.71089 | 1.501 | 87.29 | -0.2386 | 0.0884 | 0.327 | 1,689.8907 | 0.20537 | -388.270273 | -388.260659 | -388.259714 | -388.305663 | 35.722 | CCC1CC(O1)C1CC1 | CCC1CC(C2CC2)O1 | false | CCC1CC(C2CC2)C1 | C1CC(C2CC2)O1 | 126.199 | 36.293 | 1.9639 | 1 | 0 |
4,787 | 6.81667 | 1.25431 | 1.07644 | 2.8398 | 65.22 | -0.172 | 0.0477 | 0.2197 | 1,058.0866 | 0.118707 | -399.809907 | -399.801819 | -399.800875 | -399.842576 | 29.171 | CNC1=CC(O)=CO1 | CNc1cc(O)co1 | false | CCC1CCC(C)C1 | c1ccoc1 | 113.116 | 29.9195 | 1.0269 | 3 | 2 |
121,007 | 3.49965 | 0.95499 | 0.83171 | 2.3645 | 73.84 | -0.224 | 0.059 | 0.2831 | 1,438.7577 | 0.159761 | -456.37257 | -456.363403 | -456.362459 | -456.407253 | 33.423 | CCOC1CN=C(N)O1 | CCOC1CN=C(N)O1 | true | CCCC1CCC(C)C1 | C1=NCCO1 | 130.147 | 32.9884 | -0.3061 | 4 | 1 |
79,410 | 2.47485 | 1.55463 | 1.47755 | 1.8528 | 67.72 | -0.2487 | 0.0598 | 0.3085 | 984.3 | 0.134485 | -458.880796 | -458.872565 | -458.871621 | -458.912948 | 32.362 | OC1C2C3CC2(O)C13O | OC1C2C3CC2(O)C13O | true | CC1C2C3CC2(C)C13C | C1C2C3CC2C13 | 128.127 | 27.5034 | -1.5272 | 3 | 3 |
50,092 | 4.49014 | 0.80326 | 0.75385 | 0.9839 | 78.43 | -0.244 | -0.0389 | 0.2051 | 1,512.6374 | 0.158782 | -419.145627 | -419.136705 | -419.135761 | -419.180374 | 32.319 | O=CC1CN1CC1CN1 | O=CC1CN1CC1CN1 | true | CCC1CC1CC1CC1 | C1NC1CN1CC1 | 126.159 | 33.2157 | -1.1587 | 3 | 1 |
129,318 | 3.24892 | 1.3057 | 0.93139 | 0.6731 | 69.37 | -0.2793 | -0.1312 | 0.1481 | 1,130.3337 | 0.075761 | -468.763768 | -468.756234 | -468.75529 | -468.796321 | 26.821 | N=C1ON=NC(C=O)=C1 | N=c1cc(C=O)nno1 | false | CCC1CCCC(C)C1 | N=c1ccnno1 | 125.087 | 25.5402 | -0.63843 | 5 | 1 |
46,974 | 3.05486 | 1.74154 | 1.18445 | 4.8364 | 70.06 | -0.222 | 0.008 | 0.2299 | 995.2094 | 0.12738 | -437.94057 | -437.933624 | -437.93268 | -437.972358 | 26.436 | O=C1OCC2CC=CN12 | O=C1OCC2CC=CN12 | true | CC1CCC2CCCC12 | O=C1OCC2CC=CN12 | 125.127 | 30.732 | 0.7246 | 2 | 0 |
30,012 | 2.98913 | 1.55695 | 1.05443 | 1.9107 | 87.13 | -0.1855 | 0.0497 | 0.2352 | 1,159.8974 | 0.17395 | -366.059045 | -366.050826 | -366.049882 | -366.092235 | 31.14 | CN1C=CC2=C1CCC2 | Cn1ccc2c1CCC2 | false | CC1CCC2CCCC12 | c1cc2c([nH]1)CCC2 | 121.183 | 37.438 | 1.5138 | 1 | 0 |
116,347 | 2.9574 | 1.32041 | 1.01387 | 3.4759 | 74.77 | -0.2403 | 0.0653 | 0.3056 | 1,198.1235 | 0.173323 | -440.25862 | -440.250445 | -440.249501 | -440.291416 | 31.872 | OCC1OCCC2NC12 | OCC1OCCC2NC21 | false | CCC1CCCC2CC12 | C1CC2NC2CO1 | 129.159 | 32.1545 | -0.892 | 3 | 2 |
64,533 | 3.98345 | 1.20581 | 1.07226 | 3.195 | 80.01 | -0.2237 | -0.0205 | 0.2032 | 1,153.0087 | 0.158662 | -385.820717 | -385.812723 | -385.811779 | -385.852949 | 31.843 | CC1(C=O)C2C3CC3C12 | CC1(C=O)C2C3CC3C21 | false | CCC1(C)C2C3CC3C21 | C1C2C1C1CC21 | 122.167 | 32.748 | 1.0873 | 1 | 0 |
110,784 | 2.66825 | 1.5124 | 1.28346 | 4.4909 | 67.89 | -0.2267 | 0.0469 | 0.2736 | 1,038.9905 | 0.137342 | -455.155304 | -455.147228 | -455.146284 | -455.188092 | 30.359 | COC1C2NC(=O)NC12 | COC1C2NC(=O)NC21 | false | CCC1C2CC(C)CC12 | O=C1NC2CC2N1 | 128.131 | 30.0404 | -0.935 | 2 | 2 |
132,949 | 2.38305 | 1.80134 | 1.02688 | 2.3115 | 70.84 | -0.2022 | -0.029 | 0.1732 | 1,051.6166 | 0.102069 | -477.986863 | -477.97945 | -477.978505 | -478.018552 | 28.961 | NC1=COC=C(F)C1=N | N=c1c(N)cocc1F | false | CC1CCCC(C)C1C | N=c1ccocc1 | 128.106 | 28.9331 | 0.48037 | 3 | 2 |
36,273 | 4.55056 | 0.99069 | 0.9205 | 4.6977 | 76.19 | -0.2352 | 0.0266 | 0.2619 | 1,262.1394 | 0.136634 | -380.777914 | -380.77025 | -380.769306 | -380.810733 | 29.45 | N#CCC1C2C3CC3N12 | N#CCC1C2C3CC3N12 | true | CCCC1C2C3CC3C12 | C1C2C1N1CC21 | 120.155 | 31.54 | 0.35498 | 2 | 0 |
84,587 | 2.45146 | 1.89933 | 1.23528 | 1.4484 | 72.99 | -0.2431 | -0.0379 | 0.2052 | 1,005.6209 | 0.136848 | -418.013313 | -418.00563 | -418.004686 | -418.045787 | 29.043 | CC1N=CN2CC(=O)C12 | CC1N=CN2CC(=O)C12 | true | CC1CCC2CC(C)C12 | O=C1CN2C=NCC12 | 124.143 | 33.455 | -0.3299 | 3 | 0 |
78,533 | 2.26109 | 1.5496 | 1.21799 | 1.1317 | 82.82 | -0.2012 | 0.0802 | 0.2815 | 1,148.1167 | 0.180635 | -387.012422 | -387.003207 | -387.002263 | -387.045677 | 36.151 | CC1C2C3(O)CC3C12C | CC1C2C3(O)CC3C12C | true | CC1C2C3(C)CC3C12C | C1C2C1C1CC21 | 124.183 | 33.8178 | 1.0232 | 1 | 1 |
24,397 | 3.5922 | 1.58626 | 1.12882 | 3.8275 | 81.54 | -0.189 | 0.0002 | 0.1892 | 1,042.8304 | 0.14056 | -380.931257 | -380.924459 | -380.923515 | -380.962283 | 27.411 | C1CC2=C(C=C1)N=CN2 | C1=Cc2nc[nH]c2CC1 | false | C1CCC2CCCC2C1 | C1=Cc2nc[nH]c2CC1 | 120.155 | 35.9427 | 1.3691 | 1 | 1 |
74,099 | 2.62842 | 1.6936 | 1.22155 | 4.107 | 75.26 | -0.2283 | -0.0536 | 0.1747 | 1,037.3015 | 0.136768 | -421.834023 | -421.826543 | -421.825599 | -421.865865 | 29.073 | CC1=CC(=O)C2CC1O2 | CC1=CC(=O)C2CC1O2 | true | CC1CC(C)C2CC1C2 | O=C1C=CC2CC1O2 | 124.139 | 32.042 | 0.6729 | 2 | 0 |
75,854 | 3.25969 | 1.37932 | 0.98108 | 3.001 | 76.08 | -0.2457 | -0.0503 | 0.1954 | 1,132.8329 | 0.111875 | -416.824262 | -416.815774 | -416.81483 | -416.857562 | 30.519 | CN1C(=O)CN=C1C#C | C#CC1=NCC(=O)N1C | false | CCC1CCC(C)C1C | O=C1CN=CN1 | 122.127 | 33.905 | -0.5099 | 2 | 0 |
12,394 | 2.99598 | 2.06648 | 1.2977 | 3.6875 | 72.58 | -0.2317 | 0.0337 | 0.2654 | 964.233 | 0.167729 | -365.116932 | -365.109018 | -365.108074 | -365.149259 | 29.427 | CN1CCCCC1=O | CN1CCCCC1=O | true | CC1CCCCC1C | O=C1CCCCN1 | 113.16 | 31.488 | 0.6287 | 1 | 0 |
25,042 | 5.71807 | 1.05236 | 0.88879 | 4.2075 | 80.54 | -0.2333 | -0.0795 | 0.1538 | 1,194.4394 | 0.09237 | -411.833415 | -411.826341 | -411.825397 | -411.865195 | 26.499 | N=C1NC=C(N=C1)C#N | N#Cc1c[nH]c(=N)cn1 | false | CCC1CCC(C)CC1 | N=c1cncc[nH]1 | 120.115 | 29.1574 | -0.23915 | 3 | 2 |
94,682 | 2.42803 | 1.62307 | 1.19601 | 2.1383 | 78.04 | -0.2218 | 0.0672 | 0.289 | 1,124.9367 | 0.181062 | -424.221782 | -424.212467 | -424.211523 | -424.255032 | 36.119 | CC1COC2(C)CC12O | CC1COC2(C)CC12O | true | CC1CCC2(C)CC12C | C1CC2CC2O1 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
116,992 | 4.80843 | 0.61213 | 0.54672 | 4.7134 | 80.15 | -0.2994 | -0.0939 | 0.2055 | 1,904.7361 | 0.099073 | -436.698167 | -436.688813 | -436.687869 | -436.733795 | 31.257 | CCOC(=O)C#CC#N | CCOC(=O)C#CC#N | true | CCCCC(C)CCC | 123.111 | 30.022 | 0.07648 | 3 | 0 | |
37,668 | 3.01971 | 2.39483 | 2.01461 | 1.89 | 75.11 | -0.2233 | 0.0774 | 0.3007 | 781.5511 | 0.153123 | -364.77971 | -364.774421 | -364.773476 | -364.80894 | 24.249 | C1C2C3C2C2C1C1C3N21 | C1C2C3C2C2C4C1C3N42 | false | C1C2C3C2C2C4C1C3C42 | C1C2C3C2C2C4C1C3N42 | 119.167 | 31.78 | 0.3171 | 1 | 0 |
41,220 | 2.45503 | 1.86444 | 1.1441 | 3.997 | 76.71 | -0.1917 | -0.0137 | 0.178 | 1,042.8733 | 0.138055 | -417.98324 | -417.975635 | -417.974691 | -418.015488 | 29.226 | C1NC2C11OC22CNC12 | C1NC2C13OC21CNC31 | false | C1CC23CC4(CCC24)C13 | C1NC2C13OC21CNC31 | 124.143 | 30.1284 | -1.5486 | 3 | 2 |
127,912 | 3.99534 | 1.20284 | 0.9298 | 3.5876 | 69.01 | -0.2808 | -0.1064 | 0.1744 | 1,169.1314 | 0.087741 | -486.046166 | -486.038058 | -486.037114 | -486.079533 | 28.483 | CN=C1NC(=O)ON=N1 | CN=c1nnoc(=O)[nH]1 | false | CCC1CCCC(C)C1 | N=c1nnoc(=O)[nH]1 | 128.091 | 26.4057 | -1.7116 | 5 | 1 |
102,850 | 3.13284 | 0.83519 | 0.7088 | 1.4643 | 73.85 | -0.2566 | -0.0349 | 0.2217 | 1,547.2109 | 0.144194 | -439.095863 | -439.085421 | -439.084477 | -439.133178 | 34.843 | COC(CC=O)CC#N | COC(CC#N)CC=O | false | CCCC(CC)CCC | 127.143 | 31.708 | 0.50408 | 3 | 0 | |
54,317 | 2.58956 | 1.5027 | 1.07912 | 1.5118 | 72.08 | -0.2479 | 0.0108 | 0.2587 | 1,120.9244 | 0.149456 | -435.246894 | -435.23828 | -435.237336 | -435.280427 | 32.494 | NC(=O)C1(CN1)C1CN1 | NC(=O)C1(C2CN2)CN1 | false | CC(C)C1(C2CC2)CC1 | C1NC1C1CN1 | 127.147 | 31.7188 | -2.2145 | 3 | 3 |
131,772 | 3.27936 | 1.42431 | 1.06529 | 4.7531 | 70.99 | -0.2583 | 0.0016 | 0.2599 | 1,087.0818 | 0.126314 | -434.021198 | -434.013687 | -434.012743 | -434.053881 | 27.74 | OCC1CC2=CN=NN12 | OCC1Cc2cnnn21 | false | CCC1CC2CCCC12 | c1nnn2c1CC2 | 125.131 | 29.8488 | -0.6324 | 4 | 1 |
5,903 | 3.90792 | 1.25429 | 1.20342 | 0.1669 | 79.54 | -0.2575 | 0.0377 | 0.2952 | 1,082.9212 | 0.149583 | -310.609538 | -310.599995 | -310.599051 | -310.642967 | 35.698 | CC(C)(CC#C)C#C | C#CCC(C)(C)C#C | false | CCCC(C)(C)CC | 106.168 | 36.064 | 1.6691 | 0 | 0 |
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