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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
16,226 | 2.79058 | 2.39771 | 1.46493 | 1.6048 | 75.24 | -0.2059 | 0.0237 | 0.2296 | 896.7257 | 0.15324 | -347.799717 | -347.791996 | -347.791052 | -347.831665 | 29.441 | CC1=CCOC11CC1 | CC1=CCOC12CC2 | false | CC1CCCC12CC2 | C1=CC2(CC2)OC1 | 110.156 | 31.674 | 1.4955 | 1 | 0 |
131,430 | 5.90554 | 0.95847 | 0.82463 | 4.7191 | 65.53 | -0.2382 | -0.0267 | 0.2115 | 1,271.7471 | 0.089446 | -489.895572 | -489.887854 | -489.886909 | -489.928838 | 27.807 | OC1=NOC(NC=O)=C1 | O=CNc1cc(O)no1 | false | CCCC1CCC(C)C1 | c1cnoc1 | 128.087 | 27.8545 | -0.0515 | 4 | 2 |
122,399 | 5.45013 | 0.62462 | 0.58631 | 3.2831 | 81.21 | -0.2406 | -0.0179 | 0.2227 | 1,910.1708 | 0.179766 | -424.231077 | -424.221026 | -424.220082 | -424.267822 | 35.571 | CCOCC1CC(=O)C1 | CCOCC1CC(=O)C1 | true | CCCCC1CC(C)C1 | O=C1CCC1 | 128.171 | 34.224 | 1.002 | 2 | 0 |
98,304 | 2.53685 | 1.24619 | 0.90132 | 2.4926 | 76.54 | -0.2382 | 0.0103 | 0.2485 | 1,333.7542 | 0.168707 | -440.284061 | -440.273952 | -440.273008 | -440.320273 | 35.443 | COC(=O)C(C)N1CC1 | COC(=O)C(C)N1CC1 | true | CCC(C)C(C)C1CC1 | C1CN1 | 129.159 | 33.051 | -0.1365 | 3 | 0 |
52,869 | 2.74244 | 1.0678 | 0.8434 | 1.8026 | 75.1 | -0.2437 | 0.0064 | 0.2501 | 1,381.4324 | 0.12177 | -437.870938 | -437.86121 | -437.860266 | -437.90688 | 34.014 | CC#CC1(CO1)C(N)=O | CC#CC1(C(N)=O)CO1 | false | CCCC1(C(C)C)CC1 | C1CO1 | 125.127 | 31.3274 | -0.736 | 2 | 1 |
119,835 | 4.34151 | 0.83208 | 0.77223 | 0.9436 | 77.9 | -0.2437 | 0.0377 | 0.2814 | 1,551.9389 | 0.170671 | -440.306864 | -440.297481 | -440.296536 | -440.341778 | 34.193 | CCOC1=NCC(O)C1 | CCOC1=NCC(O)C1 | true | CCCC1CCC(C)C1 | C1=NCCC1 | 129.159 | 34.5518 | 0.186 | 3 | 1 |
72,545 | 2.64072 | 1.70575 | 1.69911 | 1.2462 | 69.91 | -0.2525 | 0.0787 | 0.3312 | 938.4928 | 0.160807 | -460.168288 | -460.160633 | -460.159689 | -460.200239 | 30.112 | CC12COC(CO1)OC2 | CC12COC(CO1)OC2 | true | CC12CCC(CC1)CC2 | C1OC2COC1CO2 | 130.143 | 30.049 | 0.1482 | 3 | 0 |
11,682 | 5.12091 | 1.56278 | 1.36566 | 2.8013 | 62.48 | -0.2885 | -0.0288 | 0.2597 | 860.4213 | 0.084038 | -377.496993 | -377.490526 | -377.489582 | -377.52772 | 24.139 | N=C1OC2(CC12)C#N | N#CC12CC1C(=N)O2 | false | CCC12CC(C)C1C2 | N=C1OC2CC12 | 108.1 | 25.2627 | 0.27615 | 3 | 1 |
89,352 | 2.21208 | 1.62738 | 1.14246 | 2.9592 | 81.76 | -0.2213 | -0.0259 | 0.1955 | 1,148.7905 | 0.168929 | -403.121717 | -403.112454 | -403.11151 | -403.1553 | 34.646 | CN1CC2(C)CC12C=O | CN1CC2(C)CC12C=O | true | CCC12CC1(C)CC2C | C1NC2CC12 | 125.171 | 34.149 | 0.2795 | 2 | 0 |
55,516 | 3.39461 | 0.96651 | 0.78341 | 5.1222 | 69.45 | -0.2441 | -0.0706 | 0.1735 | 1,394.0211 | 0.12353 | -471.265222 | -471.255736 | -471.254791 | -471.300731 | 34.228 | NC(=O)CC(=O)C(N)=N | N=C(N)C(=O)CC(N)=O | false | CC(C)CC(C)C(C)C | 129.119 | 30.7325 | -1.63313 | 3 | 3 | |
107,052 | 3.97394 | 1.08581 | 0.9695 | 3.9862 | 75.9 | -0.2368 | 0.0595 | 0.2963 | 1,270.9893 | 0.170939 | -440.258924 | -440.24996 | -440.249016 | -440.292585 | 33.706 | CC1OCC2(CO)NC12 | CC1OCC2(CO)NC12 | true | CCC12CCC(C)C1C2 | C1OCC2NC12 | 129.159 | 32.1545 | -0.892 | 3 | 2 |
55,637 | 2.77364 | 1.12955 | 0.98074 | 2.3716 | 73.21 | -0.2837 | -0.0047 | 0.279 | 1,272.0945 | 0.143659 | -439.141672 | -439.131336 | -439.130392 | -439.177216 | 36.381 | CC(=O)OC(C)(C)C#N | CC(=O)OC(C)(C)C#N | true | CCC(C)(C)CC(C)C | 127.143 | 31.458 | 0.85168 | 3 | 0 | |
69,475 | 4.14684 | 0.85501 | 0.80132 | 2.966 | 84.07 | -0.2435 | -0.0185 | 0.2251 | 1,494.1514 | 0.181003 | -387.077311 | -387.068007 | -387.067063 | -387.112233 | 34.492 | CC12CC1C(CC=O)C2 | CC12CC(CC=O)C1C2 | false | CCCC1CC2(C)CC12 | C1CC2CC12 | 124.183 | 35.002 | 1.6215 | 1 | 0 |
4,571 | 5.79791 | 1.55933 | 1.23914 | 0.7926 | 71.96 | -0.2182 | -0.0258 | 0.1924 | 949.9109 | 0.121142 | -358.917985 | -358.910612 | -358.909668 | -358.950547 | 27.066 | CC1=CN=C(N)N=C1 | Cc1cnc(N)nc1 | false | CC1CCC(C)CC1 | c1cncnc1 | 109.132 | 31.1814 | 0.36722 | 3 | 1 |
46,598 | 2.91122 | 1.77622 | 1.37283 | 4.1068 | 68.33 | -0.2445 | 0.0088 | 0.2532 | 943.9681 | 0.12591 | -437.870557 | -437.863508 | -437.862563 | -437.901843 | 27.822 | O=C1NCC23CCC12O3 | O=C1NCC23CCC12O3 | true | CC1CCC23CCC12C3 | O=C1NCC23CCC12O3 | 125.127 | 28.7907 | -0.5822 | 2 | 1 |
43,603 | 2.44236 | 1.39831 | 1.03276 | 2.4814 | 70.28 | -0.2829 | -0.0397 | 0.2432 | 1,114.4202 | 0.088974 | -411.789013 | -411.78087 | -411.779926 | -411.822091 | 29.422 | N=C1CC(N1)(C#N)C#N | N#CC1(C#N)CC(=N)N1 | false | CCC1(CC)CC(C)C1 | N=C1CCN1 | 120.115 | 29.4364 | -0.25707 | 3 | 2 |
24,064 | 7.56408 | 0.82062 | 0.74372 | 0.1936 | 70.24 | -0.2279 | 0.0165 | 0.2443 | 1,428.8568 | 0.100364 | -436.667923 | -436.659961 | -436.659017 | -436.701512 | 28.455 | C#CCOC1=NC=CO1 | C#CCOc1ncco1 | false | CCCCC1CCCC1 | c1cocn1 | 123.111 | 30.831 | 0.6866 | 3 | 0 |
37,587 | 3.51905 | 1.98123 | 1.96985 | 1.3061 | 73.08 | -0.2369 | 0.0188 | 0.2556 | 791.1494 | 0.140761 | -384.688017 | -384.682718 | -384.681774 | -384.717281 | 24.142 | O1C2C3C2C2C=CC3C12 | C1=CC2C3OC4C(C13)C24 | false | C1CC2C3CC4C(C13)C24 | C1=CC2C3OC4C(C13)C24 | 120.151 | 31.761 | 0.8156 | 1 | 0 |
133,465 | 3.53995 | 1.17405 | 1.04195 | 2.0127 | 52.38 | -0.2496 | -0.005 | 0.2446 | 1,069.2305 | 0.074985 | -567.019113 | -567.011973 | -567.011028 | -567.052098 | 25.859 | FC(F)(F)C1=COC=C1 | FC(F)(F)c1ccoc1 | false | CC(C)(C)C1CCCC1 | c1ccoc1 | 136.072 | 23.71 | 2.2984 | 1 | 0 |
129,653 | 2.38857 | 1.92697 | 1.07181 | 7.5802 | 71 | -0.2089 | -0.0492 | 0.1597 | 1,026.8764 | 0.10277 | -466.179502 | -466.171551 | -466.170607 | -466.211705 | 30.057 | NC1=C(N)C(=O)N=NN1 | Nc1[nH]nnc(=O)c1N | false | CC1CCCC(C)C1C | O=c1cc[nH]nn1 | 127.107 | 31.4775 | -1.6707 | 5 | 3 |
112,661 | 3.15869 | 0.96806 | 0.78205 | 2.8151 | 86.18 | -0.2334 | -0.0116 | 0.2218 | 1,536.7834 | 0.205073 | -388.342677 | -388.332827 | -388.331883 | -388.377616 | 36.844 | CCC1CC(C)C(=O)C1 | CCC1CC(=O)C(C)C1 | false | CCC1CC(C)C(C)C1 | O=C1CCCC1 | 126.199 | 37.186 | 2.0116 | 1 | 0 |
46,051 | 4.65912 | 0.9671 | 0.83519 | 4.7894 | 72.69 | -0.2552 | 0.0141 | 0.2693 | 1,342.1612 | 0.148627 | -439.096888 | -439.088904 | -439.08796 | -439.130086 | 29.806 | O=C1CC(CO1)N1CC1 | O=C1CC(N2CC2)CO1 | false | CC1CCC(C2CC2)C1 | O=C1CC(N2CC2)CO1 | 127.143 | 30.937 | -0.3825 | 3 | 0 |
93,659 | 2.34082 | 1.50454 | 1.22345 | 1.5685 | 78 | -0.2376 | -0.0234 | 0.2142 | 1,148.4182 | 0.180628 | -424.262944 | -424.253206 | -424.252262 | -424.297193 | 36.28 | CC1OCC(C)(C)C1=O | CC1OCC(C)(C)C1=O | true | CC1CCC(C)(C)C1C | O=C1CCOC1 | 128.171 | 34.202 | 1.0004 | 2 | 0 |
109,151 | 2.9622 | 1.00761 | 0.9318 | 1.1388 | 87.92 | -0.2275 | 0.0312 | 0.2587 | 1,420.7556 | 0.204563 | -388.317752 | -388.307781 | -388.306836 | -388.352612 | 38.116 | CCC1=CCC(C)(O)C1 | CCC1=CCC(C)(O)C1 | true | CCC1CCC(C)(C)C1 | C1=CCCC1 | 126.199 | 38.2318 | 1.8676 | 1 | 1 |
67,196 | 2.84066 | 1.47675 | 1.20241 | 0.9394 | 85.41 | -0.2387 | 0.0554 | 0.2941 | 1,099.1977 | 0.158826 | -348.67506 | -348.666941 | -348.665997 | -348.707403 | 32.262 | CC12C3CC1C(C#C)C23 | C#CC1C2CC3C1C23C | false | CCC1C2CC3C1C23C | C1C2CC3C1C23 | 118.179 | 35.517 | 1.5216 | 0 | 0 |
87,985 | 2.22056 | 1.61015 | 1.32803 | 2.1705 | 70.95 | -0.2348 | 0.0516 | 0.2864 | 1,061.3537 | 0.156773 | -460.119169 | -460.110051 | -460.109107 | -460.152851 | 35.014 | CC1(O)COC11CC1O | CC1(O)COC12CC2O | false | CC1CC12CCC2(C)C | C1CC2(CC2)O1 | 130.143 | 29.9306 | -0.729 | 3 | 2 |
110,731 | 2.15886 | 1.31808 | 1.23467 | 3.1894 | 76.75 | -0.2356 | -0.0073 | 0.2283 | 1,166.2727 | 0.157573 | -423.013944 | -423.004599 | -423.003655 | -423.048408 | 34.154 | CC12C(CO)C1CC2=O | CC12C(=O)CC1C2CO | false | CCC1C2CC(C)C12C | O=C1CC2CC12 | 126.155 | 31.7968 | 0.2038 | 2 | 1 |
74,467 | 2.89223 | 1.48358 | 1.06927 | 3.4498 | 81.66 | -0.2135 | 0.0025 | 0.216 | 1,146.3069 | 0.148416 | -398.159248 | -398.150802 | -398.149858 | -398.192094 | 32.232 | CC1=NC2(CC2)C(=N)N1 | CC1=NC2(CC2)C(=N)N1 | true | CC1CC(C)C2(CC2)C1 | N=C1NC=NC12CC2 | 123.159 | 35.9364 | 0.51787 | 2 | 2 |
105,453 | 2.60624 | 0.98726 | 0.81377 | 1.2936 | 85.35 | -0.2515 | 0.0354 | 0.2869 | 1,491.778 | 0.179055 | -387.032128 | -387.021853 | -387.020909 | -387.067982 | 37.777 | CCC1(CC1)OCC#C | C#CCOC1(CC)CC1 | false | CCCCC1(CC)CC1 | C1CC1 | 124.183 | 37.041 | 1.5788 | 1 | 0 |
133,816 | 3.0711 | 2.37481 | 1.6604 | 2.1354 | 78.01 | -0.1648 | -0.0469 | 0.1179 | 793.5666 | 0.114794 | -416.726083 | -416.720091 | -416.719147 | -416.756053 | 25.163 | N1C2C3OC4C3C1=NC24 | N1=C2NC3C1C1OC3C21 | false | C1C2CC3C1C1CC3C21 | N1=C2NC3C1C1OC3C21 | 122.127 | 30.2977 | -0.8639 | 3 | 1 |
39,676 | 3.65909 | 1.14843 | 1.1013 | 3.0601 | 76.2 | -0.2371 | 0.0087 | 0.2458 | 1,173.7305 | 0.160193 | -422.999571 | -422.991516 | -422.990572 | -423.033176 | 29.626 | C1OCC1C1OCC=C1 | C1=CC(C2COC2)OC1 | false | C1CCC(C2CCC2)C1 | C1=CC(C2COC2)OC1 | 126.155 | 33.189 | 0.5878 | 2 | 0 |
27,300 | 3.22009 | 1.35088 | 0.9573 | 5.0021 | 72.56 | -0.2279 | -0.0319 | 0.196 | 1,163.3375 | 0.112284 | -457.810323 | -457.802273 | -457.801329 | -457.842871 | 30.147 | CC1=CC(=O)C(O)=CO1 | Cc1cc(=O)c(O)co1 | false | CC1CCC(C)C(C)C1 | O=c1ccocc1 | 126.111 | 31.3798 | 0.65382 | 3 | 1 |
75,429 | 2.95599 | 1.24601 | 0.98338 | 4.6552 | 78.02 | -0.2559 | -0.0047 | 0.2512 | 1,233.5535 | 0.159686 | -423.066517 | -423.057923 | -423.056979 | -423.100106 | 32.31 | CC1=CCOC(=O)CC1 | CC1=CCOC(=O)CC1 | true | CC1CCCC(C)CC1 | O=C1CCC=CCO1 | 126.155 | 33.95 | 1.2697 | 2 | 0 |
129,503 | 2.97549 | 1.64071 | 1.05775 | 4.9874 | 62.67 | -0.2373 | -0.0195 | 0.2178 | 1,026.0062 | 0.089752 | -486.102182 | -486.094255 | -486.093311 | -486.1353 | 28.384 | NC(=O)N1N=COC1=N | N=c1ocnn1C(N)=O | false | CC(C)C1CCCC1C | N=c1[nH]nco1 | 128.091 | 25.3291 | -1.11763 | 5 | 2 |
17,949 | 3.25492 | 2.29631 | 2.09968 | 1.0367 | 62.99 | -0.2213 | 0.0703 | 0.2916 | 737.2545 | 0.131864 | -383.69861 | -383.692257 | -383.691313 | -383.72868 | 25.67 | OC12C3CC1COC23 | OC12C3COC1C2C3 | false | CC12C3CCC1C2C3 | C1OC2C3CC1C32 | 112.128 | 26.2868 | -0.234 | 2 | 1 |
115,703 | 2.51101 | 1.229 | 1.02458 | 4.324 | 68.18 | -0.2576 | 0.0156 | 0.2732 | 1,205.2316 | 0.148627 | -476.224939 | -476.216241 | -476.215296 | -476.25873 | 31.918 | OCC1[NH2+]CC1C([O-])=O | O=C([O-])C1C[NH2+]C1CO | false | CCC1CCC1C(C)C | C1C[NH2+]C1 | 131.131 | 26.1632 | -3.7096 | 3 | 2 |
129,866 | 5.33517 | 1.33156 | 1.06646 | 6.4148 | 67.28 | -0.2135 | -0.0378 | 0.1757 | 1,009.1497 | 0.078247 | -468.775998 | -468.769086 | -468.768142 | -468.807086 | 26.225 | NC1=CC2=C(O1)N=NO2 | Nc1cc2onnc2o1 | false | CC1CC2CCCC2C1 | c1cc2onnc2o1 | 125.087 | 28.4824 | 0.398 | 5 | 1 |
122,251 | 2.49331 | 1.09298 | 0.91725 | 3.9955 | 73.39 | -0.271 | -0.0001 | 0.2709 | 1,351.0339 | 0.145198 | -439.061521 | -439.051845 | -439.0509 | -439.097139 | 33.803 | CCOCC1(CO1)C#N | CCOCC1(C#N)CO1 | false | CCCCC1(CC)CC1 | C1CO1 | 127.143 | 30.789 | 0.31548 | 3 | 0 |
84,375 | 2.17307 | 1.56205 | 1.187 | 1.532 | 85.88 | -0.2415 | 0.0124 | 0.2539 | 1,179.3442 | 0.204703 | -388.308008 | -388.298285 | -388.297341 | -388.341604 | 38.494 | CC1C=CC(O)C1(C)C | CC1C=CC(O)C1(C)C | true | CC1CCC(C)C1(C)C | C1=CCCC1 | 126.199 | 38.0918 | 1.5794 | 1 | 1 |
17,806 | 4.51185 | 1.67017 | 1.49682 | 2.3579 | 65 | -0.243 | 0.0276 | 0.2706 | 866.6455 | 0.132234 | -379.869309 | -379.862283 | -379.861339 | -379.900831 | 26.804 | NC(=O)C1C2CN1C2 | NC(=O)C1C2CN1C2 | true | CC(C)C1C2CC1C2 | C1C2CN1C2 | 112.132 | 28.0454 | -1.2143 | 2 | 1 |
22,130 | 3.41731 | 0.89454 | 0.84782 | 1.7654 | 79.59 | -0.2412 | 0.0079 | 0.2492 | 1,447.8294 | 0.167853 | -440.236984 | -440.227072 | -440.226128 | -440.271905 | 37.161 | CCC1(O)CC(C1)=NO | CCC1(O)CC(=NO)C1 | false | CCC1CC(C)(CC)C1 | N=C1CCC1 | 129.159 | 33.6963 | 0.7515 | 3 | 2 |
61,425 | 2.7368 | 1.20279 | 0.92308 | 6.405 | 66.92 | -0.2499 | 0.0148 | 0.2647 | 1,255.2373 | 0.134889 | -492.340622 | -492.331361 | -492.330417 | -492.374848 | 34.02 | CC(OC(N)=[NH2+])C([O-])=O | CC(OC(N)=[NH2+])C(=O)[O-] | false | CC(C)CC(C)C(C)C | 132.119 | 26.6738 | -3.7848 | 3 | 2 | |
30,223 | 3.52728 | 1.29498 | 0.99894 | 2.3752 | 78.24 | -0.1793 | 0.0412 | 0.2204 | 1,160.2121 | 0.137679 | -417.996278 | -417.988048 | -417.987104 | -418.029295 | 31.081 | NC1=CC=C2C(O)CN12 | Nc1ccc2n1CC2O | false | CC1CC2C(C)CCC12 | c1cc2n(c1)CC2 | 124.143 | 33.8042 | 0.1173 | 3 | 2 |
39,954 | 4.12513 | 1.13812 | 1.03603 | 0.8449 | 84.17 | -0.2206 | 0.008 | 0.2286 | 1,201.3736 | 0.161171 | -382.02701 | -382.019301 | -382.018357 | -382.059395 | 30.845 | C1NC11CC2(CN2)C=C1 | C1=CC2(CN2)CC12CN2 | false | C1CC12CCC1(CC1)C2 | C1=CC2(CN2)CC12CN2 | 122.171 | 35.2244 | -0.3697 | 2 | 2 |
91,768 | 2.2272 | 1.74022 | 1.53006 | 1.3287 | 83.3 | -0.2572 | 0.0712 | 0.3284 | 1,039.4745 | 0.210331 | -388.322821 | -388.315077 | -388.314133 | -388.354428 | 32.648 | OC1CC2CC1CCC2 | OC1CC2CCCC1C2 | false | CC1CC2CCCC1C2 | C1CC2CCC(C1)C2 | 126.199 | 36.0718 | 1.5574 | 1 | 1 |
112,859 | 2.83512 | 1.08149 | 0.84424 | 1.3037 | 89.17 | -0.2226 | 0.0352 | 0.2578 | 1,446.919 | 0.205065 | -388.311733 | -388.301636 | -388.300692 | -388.346605 | 37.772 | CC1CC(CO)C(C)=C1 | CC1=CC(C)CC1CO | false | CCC1CC(C)CC1C | C1=CCCC1 | 126.199 | 38.1138 | 1.581 | 1 | 1 |
104,493 | 2.84642 | 1.41922 | 1.14187 | 3.0845 | 77.16 | -0.2391 | -0.0212 | 0.2179 | 1,122.9037 | 0.157958 | -422.993119 | -422.984387 | -422.983443 | -423.026357 | 32.558 | COC1(C=O)C2CCC12 | COC1(C=O)C2CCC21 | false | CCC1(CC)C2CCC21 | C1CC2CC12 | 126.155 | 32.018 | 0.6103 | 2 | 0 |
25,208 | 2.69892 | 1.77911 | 1.07227 | 2.3352 | 77.23 | -0.2513 | -0.0776 | 0.1737 | 1,032.3737 | 0.103047 | -432.875739 | -432.868391 | -432.867447 | -432.908897 | 26.908 | N=C1OC=NC=CC1=N | N=c1ccncoc1=N | false | CC1CCCCCC1C | N=c1ccncoc1=N | 123.115 | 28.2124 | -0.36646 | 4 | 2 |
22,263 | 2.72631 | 1.11818 | 1.01051 | 1.9253 | 77.88 | -0.2438 | 0.0079 | 0.2517 | 1,278.2679 | 0.168307 | -440.226297 | -440.216303 | -440.215359 | -440.261639 | 36.131 | CC(=NO)C1(C)COC1 | CC(=NO)C1(C)COC1 | true | CCC(C)C1(C)CCC1 | C1COC1 | 129.159 | 33.8215 | 0.873 | 3 | 1 |
7,219 | 3.63506 | 1.01546 | 0.92597 | 1.2845 | 80.12 | -0.2363 | 0.0592 | 0.2955 | 1,370.3266 | 0.173803 | -348.986454 | -348.9759 | -348.974956 | -349.022969 | 36.738 | CC#CC(C)C(C)O | CC#CC(C)C(C)O | true | CCCC(C)C(C)C | 112.172 | 34.2948 | 1.0266 | 1 | 1 | |
99,536 | 2.17559 | 1.21467 | 0.83061 | 4.1676 | 85.26 | -0.2732 | 0.03 | 0.3031 | 1,413.2029 | 0.168175 | -366.002705 | -365.992087 | -365.991143 | -366.038603 | 38.093 | CCC(C#C)C(C)C#N | C#CC(CC)C(C)C#N | false | CCC(C)C(CC)CC | 121.183 | 37.391 | 1.80548 | 1 | 0 | |
7,452 | 3.08334 | 1.65074 | 1.12353 | 4.8734 | 60.45 | -0.254 | 0.0024 | 0.2565 | 1,030.5465 | 0.141972 | -438.173946 | -438.165424 | -438.16448 | -438.207001 | 31.523 | CC(O)C([NH3+])C([O-])=O | CC(O)C([NH3+])C(=O)[O-] | false | CC(C)C(C)C(C)C | 119.12 | 23.3639 | -3.2724 | 3 | 2 | |
96,291 | 2.22841 | 1.55662 | 0.99278 | 4.3851 | 71.67 | -0.2618 | 0.0092 | 0.271 | 1,196.6451 | 0.160238 | -460.202864 | -460.194471 | -460.193526 | -460.23601 | 31.691 | CC1COCOC(=O)C1 | CC1COCOC(=O)C1 | true | CC1CCCCC(C)C1 | O=C1CCCOCO1 | 130.143 | 30.692 | 0.5435 | 3 | 0 |
30,462 | 4.75618 | 1.04912 | 0.86536 | 3.8405 | 85.11 | -0.1877 | -0.0389 | 0.1488 | 1,313.7463 | 0.136413 | -418.028974 | -418.020362 | -418.019418 | -418.062264 | 32.055 | CN=C1OC=C(N)C=C1 | CN=c1ccc(N)co1 | false | CCC1CCC(C)CC1 | N=c1cccco1 | 124.143 | 34.6074 | 0.3923 | 3 | 1 |
37,323 | 2.39228 | 2.27892 | 1.51039 | 1.2907 | 77.43 | -0.2152 | 0.0767 | 0.2919 | 921.8906 | 0.16235 | -381.987604 | -381.980951 | -381.980007 | -382.018102 | 28.667 | C1C2C1N1CC1C1CN21 | C1C2C1N1CC1C1CN21 | true | C1C2C3CC3C3CC3C12 | C1C2C1N1CC1C1CN21 | 122.171 | 33.181 | -0.4907 | 2 | 0 |
127,497 | 3.95801 | 1.1574 | 0.9018 | 8.0783 | 72.22 | -0.247 | -0.0302 | 0.2168 | 1,207.7639 | 0.102883 | -429.088595 | -429.080333 | -429.079389 | -429.121682 | 29.318 | CN1N=C(N=C1N)C#N | Cn1nc(C#N)nc1N | false | CCC1CC(C)C(C)C1 | c1nc[nH]n1 | 123.119 | 30.1304 | -0.73102 | 5 | 1 |
11,391 | 4.17685 | 1.54756 | 1.20337 | 2.1934 | 65.78 | -0.2503 | -0.0375 | 0.2128 | 964.856 | 0.119905 | -399.817243 | -399.810074 | -399.80913 | -399.848915 | 26.757 | OCC1OC(=N)C=C1 | N=C1C=CC(CO)O1 | false | CCC1CCC(C)C1 | N=C1C=CCO1 | 113.116 | 28.8255 | -0.08903 | 3 | 2 |
56,442 | 2.38421 | 1.35761 | 1.01609 | 2.8673 | 75.71 | -0.2421 | -0.0057 | 0.2365 | 1,200.7683 | 0.134392 | -417.954671 | -417.945126 | -417.944182 | -417.989506 | 34.084 | NC(C#C)C(=O)N1CC1 | C#CC(N)C(=O)N1CC1 | false | CCC(C)C(C)C1CC1 | C1CN1 | 124.143 | 33.3884 | -1.2109 | 2 | 1 |
30,528 | 3.60227 | 1.08768 | 0.83582 | 3.0299 | 77.61 | -0.1815 | -0.0136 | 0.1679 | 1,285.1975 | 0.101746 | -470.04016 | -470.032078 | -470.031134 | -470.072985 | 29.775 | NC=NC1=C(O)N=CO1 | NC=Nc1ocnc1O | false | CCCC1CCCC1C | c1cocn1 | 127.103 | 30.5072 | -0.0013 | 4 | 2 |
4,551 | 3.80996 | 1.75025 | 1.21762 | 3.1533 | 68.17 | -0.1893 | 0.033 | 0.2223 | 969.0307 | 0.130822 | -379.96937 | -379.961112 | -379.960168 | -380.002839 | 29.454 | CN1C=C(O)N=C1C | Cc1nc(O)cn1C | false | CC1CC(C)C(C)C1 | c1c[nH]cn1 | 112.132 | 29.6098 | 0.43412 | 3 | 1 |
48,370 | 2.72111 | 1.26469 | 1.04701 | 2.1818 | 81.49 | -0.2476 | -0.0395 | 0.2081 | 1,158.7255 | 0.108412 | -383.416876 | -383.407747 | -383.406802 | -383.450611 | 33.558 | O=CC1(CC1C#C)C#C | C#CC1CC1(C#C)C=O | false | CCC1CC1(CC)CC | C1CC1 | 118.135 | 34.27 | 0.458 | 1 | 0 |
75,669 | 2.93215 | 1.34243 | 1.10921 | 4.2974 | 73.42 | -0.2677 | -0.0284 | 0.2393 | 1,089.0737 | 0.11359 | -412.94589 | -412.937871 | -412.936927 | -412.978467 | 30.074 | NC1C(=N)N2CC12C#N | N#CC12CN1C(=N)C2N | false | CCC12CC1C(C)C2C | N=C1CC2CN12 | 122.131 | 30.7521 | -1.11745 | 3 | 2 |
103,504 | 2.98231 | 1.31234 | 1.18487 | 1.4843 | 83.1 | -0.2246 | 0.0242 | 0.2488 | 1,148.7985 | 0.182564 | -387.082591 | -387.073734 | -387.07279 | -387.115569 | 34.752 | CC1(CO)C=CC2CC12 | CC1(CO)C=CC2CC21 | false | CCC1(C)CCC2CC21 | C1=CC2CC2C1 | 124.183 | 35.9298 | 1.1909 | 1 | 1 |
60,857 | 2.15888 | 1.33083 | 1.11916 | 3.3252 | 78.12 | -0.2449 | -0.0323 | 0.2125 | 1,218.1224 | 0.17986 | -424.214903 | -424.204867 | -424.203923 | -424.250438 | 36 | CC(C=O)C1(C)COC1 | CC(C=O)C1(C)COC1 | true | CCC(C)C1(C)CCC1 | C1COC1 | 128.171 | 34.154 | 0.8579 | 2 | 0 |
83,283 | 2.61101 | 1.29919 | 1.17559 | 1.3419 | 84.6 | -0.2436 | 0.0659 | 0.3094 | 1,210.1033 | 0.207705 | -388.295325 | -388.28648 | -388.285535 | -388.328314 | 35.254 | CC1CCC2C(O)C2C1 | CC1CCC2C(O)C2C1 | true | CC1CCC2C(C)C2C1 | C1CCC2CC2C1 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
27,902 | 1.81566 | 1.8156 | 0.91032 | 1.0027 | 86.7 | -0.1817 | 0.0393 | 0.221 | 1,250.3542 | 0.150276 | -398.1987 | -398.190046 | -398.189102 | -398.231059 | 35.04 | NC1=CC(N)=CC(N)=C1 | Nc1cc(N)cc(N)c1 | false | CC1CC(C)CC(C)C1 | c1ccccc1 | 123.159 | 39.6792 | 0.4332 | 3 | 3 |
86,555 | 3.74045 | 1.05459 | 1.03303 | 0.8712 | 78.48 | -0.2338 | 0.0839 | 0.3176 | 1,288.9161 | 0.182587 | -424.197213 | -424.188363 | -424.187419 | -424.231469 | 32.707 | CC1CC(O1)C1CCO1 | CC1CC(C2CCO2)O1 | false | CC1CC(C2CCC2)C1 | C1CC(C2CCO2)O1 | 128.171 | 33.309 | 0.9527 | 2 | 0 |
32,348 | 4.95197 | 1.04664 | 0.87013 | 5.7505 | 78.73 | -0.2031 | -0.0619 | 0.1411 | 1,287.4291 | 0.125586 | -434.076814 | -434.068702 | -434.067758 | -434.109997 | 30.055 | CNC1=COC(=N)N=C1 | CNc1cnc(=N)oc1 | false | CCC1CCC(C)CC1 | N=c1nccco1 | 125.131 | 31.9044 | 0.19577 | 4 | 2 |
23,693 | 3.81529 | 2.0519 | 1.3343 | 2.2027 | 53.64 | -0.2582 | -0.0889 | 0.1693 | 790.8106 | 0.060201 | -458.600639 | -458.594766 | -458.593821 | -458.630915 | 21.528 | FC1=CN=CC(=O)O1 | O=c1cncc(F)o1 | false | CC1CCCC(C)C1 | O=c1cncco1 | 115.063 | 22.731 | 0.1739 | 3 | 0 |
101,253 | 3.16638 | 0.87475 | 0.80718 | 1.4905 | 82.8 | -0.2453 | 0.0733 | 0.3187 | 1,558.087 | 0.202315 | -425.416403 | -425.405349 | -425.404405 | -425.452406 | 40.928 | CCC(O)C1CC1(C)O | CCC(O)C1CC1(C)O | true | CCC(C)C1CC1(C)C | C1CC1 | 130.187 | 35.0286 | 0.5282 | 2 | 2 |
93,532 | 2.84041 | 1.36653 | 1.07203 | 3.9406 | 72.05 | -0.2511 | 0.012 | 0.2631 | 1,163.9001 | 0.158636 | -460.204928 | -460.196085 | -460.195141 | -460.23843 | 33.046 | CC1OCC(=O)OC1C | CC1OCC(=O)OC1C | true | CC1CCC(C)C(C)C1 | O=C1COCCO1 | 130.143 | 30.968 | 0.3368 | 3 | 0 |
14 | 35.09545 | 9.3686 | 8.1497 | 1.4131 | 27.87 | -0.2619 | 0.0798 | 0.3417 | 193.1659 | 0.079754 | -154.972731 | -154.968412 | -154.967467 | -154.998148 | 13.546 | CCO | CCO | true | CCC | 46.069 | 12.7598 | -0.0014 | 1 | 1 | |
102,687 | 2.65236 | 0.93152 | 0.82974 | 1.966 | 74.36 | -0.2554 | 0.0263 | 0.2817 | 1,452.3437 | 0.156847 | -460.101562 | -460.091495 | -460.09055 | -460.137123 | 36.34 | OCC(CO)OCC#C | C#CCOC(CO)CO | false | CCCCC(CC)CC | 130.143 | 32.7446 | -1.0106 | 3 | 2 | |
88,675 | 3.18387 | 0.9588 | 0.86997 | 3.0197 | 80.14 | -0.2476 | 0.0755 | 0.3232 | 1,436.9382 | 0.179569 | -424.195523 | -424.185514 | -424.18457 | -424.230659 | 37.276 | CC1(C)OC1C1CC1O | CC1(C)OC1C1CC1O | true | CC1CC1C1CC1(C)C | C1CC1C1CO1 | 128.171 | 33.0658 | 0.5446 | 2 | 1 |
95,901 | 2.16428 | 1.62411 | 1.30721 | 3.9136 | 71.32 | -0.2626 | 0.0302 | 0.2929 | 1,053.3938 | 0.147119 | -439.098148 | -439.089003 | -439.088059 | -439.131975 | 33.293 | CC1(COCC1O)C#N | CC1(C#N)COCC1O | false | CCC1(C)CCCC1C | C1CCOC1 | 127.143 | 30.5458 | -0.09262 | 3 | 1 |
125,977 | 3.73946 | 1.2359 | 1.03118 | 3.1107 | 75.34 | -0.2264 | -0.0011 | 0.2253 | 1,159.7964 | 0.136502 | -417.972806 | -417.964947 | -417.964003 | -418.005639 | 29.491 | CC1CN1C1=NOC=C1 | CC1CN1c1ccon1 | false | CC1CC1C1CCCC1 | c1cc(N2CC2)no1 | 124.143 | 33.311 | 0.8831 | 3 | 0 |
97,857 | 5.14079 | 0.60675 | 0.57514 | 0.0868 | 96.24 | -0.2355 | 0.0612 | 0.2967 | 2,050.3069 | 0.206532 | -351.156445 | -351.146201 | -351.145256 | -351.194919 | 36.332 | CCC#CC1CCCC1 | CCC#CC1CCCC1 | true | CCCCC1CCCC1 | C1CCCC1 | 122.211 | 40.025 | 2.59 | 0 | 0 |
17,060 | 3.1462 | 1.81044 | 1.38721 | 2.0521 | 73.08 | -0.1994 | 0.0722 | 0.2716 | 967.4953 | 0.164868 | -364.975003 | -364.966997 | -364.966053 | -365.00746 | 30.66 | CCN1C2CC1C2O | CCN1C2CC1C2O | true | CCC1C2CC1C2C | C1C2CC1N2 | 113.16 | 30.5798 | -0.1763 | 2 | 1 |
16,658 | 2.77513 | 2.34662 | 1.73127 | 2.4482 | 70.29 | -0.2231 | 0.0668 | 0.29 | 845.3113 | 0.166786 | -365.045771 | -365.038213 | -365.037269 | -365.076993 | 29.901 | CC1C(O)CC2CN12 | CC1C(O)CC2CN21 | false | CC1CC2CC2C1C | C1CC2CN2C1 | 113.16 | 30.5798 | -0.1763 | 2 | 1 |
132,787 | 2.45753 | 1.87617 | 1.06437 | 1.3651 | 64.69 | -0.2323 | -0.0083 | 0.224 | 1,011.5469 | 0.090886 | -494.098445 | -494.091128 | -494.090183 | -494.130035 | 28.017 | NC1=C(F)C(O)=NC=N1 | Nc1ncnc(O)c1F | false | CC1CCCC(C)C1C | c1cncnc1 | 129.094 | 28.0672 | -0.0965 | 4 | 2 |
17,977 | 2.68718 | 2.43812 | 1.50568 | 0.7667 | 64.62 | -0.2421 | 0.0962 | 0.3382 | 868.0675 | 0.155712 | -422.057592 | -422.050379 | -422.049435 | -422.088869 | 27.599 | C1COCOCCO1 | C1COCOCCO1 | true | C1CCCCCCC1 | C1COCOCCO1 | 118.132 | 27.59 | 0.0073 | 3 | 0 |
45,625 | 5.18386 | 0.98592 | 0.88462 | 1.985 | 71.91 | -0.2481 | -0.0223 | 0.2257 | 1,272.7681 | 0.126448 | -434.092339 | -434.084641 | -434.083697 | -434.125147 | 28.584 | O=C1CN=C(N1)C1CN1 | O=C1CN=C(C2CN2)N1 | false | CC1CCC(C2CC2)C1 | O=C1CN=C(C2CN2)N1 | 125.131 | 32.2354 | -1.5135 | 3 | 2 |
107,091 | 2.49202 | 1.29267 | 1.00449 | 4.2688 | 76.44 | -0.2764 | 0.0287 | 0.3051 | 1,207.0922 | 0.147897 | -401.930459 | -401.921939 | -401.920994 | -401.963946 | 32.029 | OCC12CC1C(C2)C#N | N#CC1CC2(CO)CC12 | false | CCC1CC2(CC)CC12 | C1CC2CC12 | 123.155 | 31.3458 | 0.52848 | 2 | 1 |
95,778 | 2.13221 | 1.57421 | 0.98121 | 2.7222 | 85.55 | -0.233 | -0.0085 | 0.2245 | 1,285.0802 | 0.206271 | -388.346141 | -388.336668 | -388.335724 | -388.380098 | 36.257 | CC1CCCC(C)C1=O | CC1CCCC(C)C1=O | true | CC1CCCC(C)C1C | O=C1CCCCC1 | 126.199 | 37.186 | 2.0116 | 1 | 0 |
110,410 | 4.66088 | 1.09201 | 1.00136 | 3.2894 | 79.01 | -0.2332 | 0.0734 | 0.3067 | 1,239.801 | 0.171615 | -403.071838 | -403.063672 | -403.062728 | -403.104308 | 32.191 | CC12CN3C1C2C3CO | CC12CN3C(CO)C1C32 | false | CCC1C2CC3(C)C1C23 | C1C2C3CN1C23 | 125.171 | 32.9648 | -0.3188 | 2 | 1 |
4,760 | 4.47434 | 1.53023 | 1.15699 | 3.3022 | 70.72 | -0.1817 | 0.0364 | 0.2181 | 1,027.9647 | 0.129684 | -379.9483 | -379.939758 | -379.938814 | -379.981937 | 29.726 | CN=C1NC=C(C)O1 | CN=c1[nH]cc(C)o1 | false | CCC1CCC(C)C1 | N=c1[nH]cco1 | 112.132 | 29.2827 | 0.44662 | 2 | 1 |
36,764 | 6.70026 | 0.47756 | 0.44869 | 4.8858 | 81.88 | -0.2774 | -0.0596 | 0.2178 | 2,206.5275 | 0.100487 | -395.706693 | -395.697415 | -395.696471 | -395.742351 | 30.973 | N#CCNCC#CC#N | N#CC#CCNCC#N | false | CCCCCCCCC | 119.127 | 31.8717 | -0.37344 | 3 | 1 | |
94,164 | 2.41469 | 1.41662 | 1.20813 | 1.7763 | 67.84 | -0.2364 | 0.0291 | 0.2654 | 1,102.7833 | 0.145963 | -476.240856 | -476.231268 | -476.230324 | -476.275524 | 35.071 | CC1(OCC1O)C(N)=O | CC1(C(N)=O)OCC1O | false | CC(C)C1(C)CCC1C | C1COC1 | 131.131 | 29.5582 | -1.3785 | 3 | 2 |
123,152 | 5.61769 | 0.48414 | 0.4606 | 0.2004 | 88.15 | -0.2502 | 0.0854 | 0.3356 | 2,481.0451 | 0.225477 | -426.614478 | -426.602446 | -426.601502 | -426.653334 | 41.246 | COCCOCC(C)C | COCCOCC(C)C | true | CCCCCCC(C)C | 132.203 | 37.533 | 1.3054 | 2 | 0 | |
82,413 | 2.21776 | 1.8733 | 1.20502 | 2.173 | 78.12 | -0.2178 | -0.0191 | 0.1987 | 1,080.3321 | 0.171901 | -403.149791 | -403.141376 | -403.140431 | -403.183084 | 32.258 | CC1N2CC2CCC1=O | CC1C(=O)CCC2CN21 | false | CC1CCC2CC2C1C | O=C1CCC2CN2C1 | 125.171 | 34.197 | 0.422 | 2 | 0 |
39,905 | 2.75743 | 1.81115 | 1.60583 | 2.6848 | 66.47 | -0.252 | 0.0849 | 0.3369 | 901.8458 | 0.137901 | -458.933579 | -458.926822 | -458.925878 | -458.964591 | 27.043 | C1OC11C2COC1OC2 | C1OC2OCC1C21CO1 | false | C1CC2CCC1C21CC1 | C1OC2OCC1C21CO1 | 128.127 | 27.865 | -0.2419 | 3 | 0 |
88,648 | 4.30709 | 0.86523 | 0.77334 | 2.3729 | 80.91 | -0.2293 | -0.0203 | 0.209 | 1,478.838 | 0.169302 | -403.121041 | -403.111963 | -403.111019 | -403.155665 | 33.71 | CN1CC1C1CC(=O)C1 | CN1CC1C1CC(=O)C1 | true | CC1CC(C2CC2C)C1 | O=C1CC(C2CN2)C1 | 125.171 | 34.149 | 0.2795 | 2 | 0 |
96,884 | 3.4797 | 1.06814 | 0.95824 | 2.8976 | 75.16 | -0.2501 | 0.0315 | 0.2817 | 1,286.1441 | 0.146611 | -439.054516 | -439.04568 | -439.044736 | -439.089096 | 31.381 | CN=C1CC(O1)C1CO1 | CN=C1CC(C2CO2)O1 | false | CCC1CC(C2CC2)C1 | N=C1CC(C2CO2)O1 | 127.143 | 32.589 | 0.2024 | 3 | 0 |
70,679 | 2.89598 | 1.61205 | 1.2132 | 3.0583 | 72.64 | -0.2427 | 0.0236 | 0.2663 | 1,047.9725 | 0.147903 | -439.069457 | -439.061268 | -439.060324 | -439.102194 | 30.749 | CC12CN=COCC1O2 | CC12CN=COCC1O2 | true | CC12CCCCCC1C2 | C1=NCC2OC2CO1 | 127.143 | 32.589 | 0.2024 | 3 | 0 |
102,110 | 2.18053 | 1.21854 | 0.90321 | 1.9776 | 80.5 | -0.2393 | -0.0295 | 0.2098 | 1,368.9688 | 0.179365 | -424.208322 | -424.197912 | -424.196968 | -424.244609 | 36.734 | COC(C=O)C1CC1C | COC(C=O)C1CC1C | true | CCC(CC)C1CC1C | C1CC1 | 128.171 | 34.132 | 0.8563 | 2 | 0 |
26,220 | 3.14509 | 1.06488 | 0.9633 | 1.4063 | 83.95 | -0.177 | 0.0421 | 0.2191 | 1,339.2719 | 0.17064 | -403.189087 | -403.179529 | -403.178585 | -403.223612 | 35.619 | CC(C)C1=CC=C(N)O1 | CC(C)c1ccc(N)o1 | false | CC1CCC(C(C)C)C1 | c1ccoc1 | 125.171 | 37.2094 | 1.9852 | 2 | 1 |
85,350 | 2.99618 | 1.25009 | 0.91453 | 1.7708 | 73.04 | -0.2672 | -0.1003 | 0.1669 | 1,179.5777 | 0.100772 | -436.72934 | -436.721286 | -436.720342 | -436.762518 | 29.145 | OC1CC(=O)C=C1C#N | N#CC1=CC(=O)CC1O | false | CCC1CC(C)CC1C | O=C1C=CCC1 | 123.111 | 29.3268 | -0.22992 | 3 | 1 |
96,238 | 2.35937 | 1.59306 | 1.13867 | 3.2855 | 76.65 | -0.2365 | 0.0221 | 0.2586 | 1,133.1612 | 0.171449 | -440.288343 | -440.279406 | -440.278462 | -440.32198 | 33.802 | CC1N=COCCC1O | CC1N=COCCC1O | true | CC1CCCCCC1C | C1=NCCCCO1 | 129.159 | 34.5298 | 0.1844 | 3 | 1 |
133,700 | 3.60417 | 1.02716 | 0.96984 | 2.7734 | 57.78 | -0.2666 | 0.0705 | 0.3371 | 1,226.7902 | 0.119934 | -569.385403 | -569.376864 | -569.37592 | -569.419477 | 30.807 | CC1CC(O1)C(F)(F)F | CC1CC(C(F)(F)F)O1 | false | CC1CC(C(C)(C)C)C1 | C1COC1 | 140.104 | 25.007 | 1.7261 | 1 | 0 |
54,846 | 3.0593 | 1.3399 | 1.23752 | 2.8248 | 76.34 | -0.229 | -0.0101 | 0.2189 | 1,110.792 | 0.159317 | -423.034693 | -423.026166 | -423.025221 | -423.068385 | 31.566 | CC(=O)C1C2CCOC12 | CC(=O)C1C2CCOC21 | false | CC(C)C1C2CCCC21 | C1CC2CC2O1 | 126.155 | 32.018 | 0.6103 | 2 | 0 |
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