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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
130,188 | 3.57797 | 1.68018 | 1.1452 | 1.3202 | 65.86 | -0.2113 | -0.0155 | 0.1957 | 963.1908 | 0.093247 | -448.936999 | -448.930233 | -448.929289 | -448.968004 | 25.861 | NC1=NNC2=C1OC=N2 | Nc1n[nH]c2ncoc12 | false | CC1CCC2CCCC12 | c1nc2[nH]ncc2o1 | 124.103 | 30.5671 | 0.1331 | 4 | 2 |
105,354 | 2.19793 | 1.67439 | 1.19544 | 0.7222 | 72.4 | -0.2388 | -0.0352 | 0.2036 | 1,085.3277 | 0.145705 | -439.02593 | -439.017185 | -439.016241 | -439.059495 | 32.191 | COC1(CC2NC12)C=O | COC1(C=O)CC2NC21 | false | CCC1(CC)CC2CC21 | C1CC2NC12 | 127.143 | 31.1327 | -0.6854 | 3 | 1 |
780 | 9.38962 | 3.68604 | 2.64694 | 2.8587 | 43.41 | -0.2185 | 0.0394 | 0.258 | 453.3207 | 0.075424 | -301.36359 | -301.358611 | -301.357667 | -301.391634 | 18.193 | OC1=CC=NN1 | Oc1ccn[nH]1 | false | CC1CCCC1 | c1cn[nH]c1 | 84.078 | 20.2525 | 0.1153 | 2 | 2 |
44,855 | 3.31719 | 1.64387 | 1.47476 | 2.1366 | 70.88 | -0.2184 | -0.0164 | 0.202 | 919.0931 | 0.139618 | -417.988347 | -417.981947 | -417.981003 | -418.019007 | 26.795 | O=C1CC2NC1C1NC21 | O=C1CC2NC1C1NC21 | true | CC1CC2CC1C1CC21 | O=C1CC2NC1C1NC21 | 124.143 | 31.0474 | -1.36 | 3 | 2 |
132,153 | 3.31042 | 1.38543 | 0.98256 | 4.6133 | 62.18 | -0.2649 | -0.0491 | 0.2158 | 1,089.7862 | 0.088692 | -497.906173 | -497.898707 | -497.897763 | -497.938508 | 27.054 | CC1=COC(F)=NC1=O | Cc1coc(F)nc1=O | false | CC1CCC(C)C(C)C1 | O=c1ccocn1 | 129.09 | 27.468 | 0.48232 | 3 | 0 |
89,900 | 4.43576 | 1.00896 | 0.97137 | 1.1616 | 82.53 | -0.2431 | 0.0776 | 0.3207 | 1,290.9894 | 0.18288 | -387.045507 | -387.037252 | -387.036308 | -387.078276 | 33.072 | OC1CC2(CC3CC23)C1 | OC1CC2(C1)CC1CC12 | false | CC1CC2(C1)CC1CC12 | C1CC2(C1)CC1CC12 | 124.183 | 33.8878 | 1.1673 | 1 | 1 |
32,050 | 4.02973 | 1.26967 | 0.97141 | 4.021 | 69.02 | -0.2522 | -0.0582 | 0.194 | 1,144.2903 | 0.102205 | -470.041017 | -470.033309 | -470.032365 | -470.073848 | 27.32 | COC1=NC=NC(=N)O1 | COc1ncnc(=N)o1 | false | CCC1CCCC(C)C1 | N=c1ncnco1 | 127.103 | 26.7047 | -0.44233 | 5 | 1 |
54,975 | 3.02071 | 1.16283 | 0.99113 | 3.7023 | 67.94 | -0.2493 | -0.037 | 0.2123 | 1,191.617 | 0.122159 | -475.058075 | -475.049048 | -475.048104 | -475.091957 | 33.09 | NC(=O)C1CC1(O)C=O | NC(=O)C1CC1(O)C=O | true | CCC1(C)CC1C(C)C | C1CC1 | 129.115 | 28.3152 | -1.5784 | 3 | 2 |
48,486 | 2.0925 | 1.60215 | 1.17468 | 2.9968 | 69.49 | -0.279 | -0.0554 | 0.2236 | 1,078.134 | 0.124183 | -437.904058 | -437.895634 | -437.89469 | -437.93818 | 29.805 | O=CC1(CCOC1)C#N | N#CC1(C=O)CCOC1 | false | CCC1(CC)CCCC1 | C1CCOC1 | 125.127 | 29.546 | 0.11558 | 3 | 0 |
69,223 | 2.77337 | 1.63936 | 1.16496 | 2.4136 | 74.21 | -0.2526 | -0.0222 | 0.2304 | 1,045.0442 | 0.125049 | -434.077238 | -434.06932 | -434.068376 | -434.10946 | 30.367 | CC12OC1C(=N)NC2=N | CC12OC1C(=N)NC2=N | true | CC1CC(C)C2(C)CC12 | N=C1NC(=N)C2OC12 | 125.131 | 31.8671 | -0.29836 | 3 | 3 |
131,834 | 3.33489 | 1.05442 | 0.84917 | 1.1533 | 66.28 | -0.2404 | 0.0232 | 0.2636 | 1,306.4706 | 0.12582 | -471.22375 | -471.215202 | -471.214257 | -471.258151 | 30.316 | OCCN1N=CN=C1O | OCCn1ncnc1O | false | CCCC1CCCC1C | c1nc[nH]n1 | 129.119 | 28.7726 | -1.024 | 5 | 2 |
51,631 | 4.57594 | 0.91621 | 0.88534 | 3.0658 | 75.72 | -0.2468 | -0.0192 | 0.2276 | 1,338.2502 | 0.159767 | -423.013007 | -423.005064 | -423.00412 | -423.046434 | 30.04 | O=CCC1CC2CC1O2 | O=CCC1CC2CC1O2 | true | CCCC1CC2CC1C2 | C1CC2CC1O2 | 126.155 | 32.066 | 0.7528 | 2 | 0 |
64,549 | 4.17476 | 1.12619 | 1.07885 | 3.3894 | 65.54 | -0.257 | -0.0631 | 0.194 | 1,094.8566 | 0.099607 | -473.814474 | -473.806745 | -473.805801 | -473.846898 | 28.89 | OC1(C=O)C2NC(=O)C12 | O=CC1(O)C2NC(=O)C21 | false | CCC1(C)C2CC(C)C21 | O=C1NC2CC12 | 127.099 | 26.4345 | -1.9554 | 3 | 2 |
120,123 | 3.42626 | 0.98448 | 0.91944 | 2.4603 | 73.87 | -0.246 | -0.0259 | 0.2201 | 1,332.193 | 0.146341 | -439.034023 | -439.025317 | -439.024373 | -439.068407 | 31.479 | COCC1C2N1CC2=O | COCC1C2C(=O)CN12 | false | CCCC1C2CC(C)C12 | O=C1CN2CC12 | 127.143 | 31.165 | -0.7317 | 3 | 0 |
111,172 | 4.26883 | 1.03925 | 0.96387 | 2.8937 | 69.3 | -0.2457 | 0.0702 | 0.3159 | 1,233.2182 | 0.134328 | -458.843512 | -458.83545 | -458.834506 | -458.876325 | 30.5 | OCC1C2OC1C21CO1 | OCC1C2OC1C21CO1 | true | CCC1C2CC1C21CC1 | C1C2OC1C21CO1 | 128.127 | 27.9198 | -0.8551 | 3 | 1 |
132,365 | 2.02774 | 1.79634 | 0.95814 | 1.4994 | 67.04 | -0.2587 | -0.0347 | 0.2241 | 1,130.299 | 0.101345 | -478.055827 | -478.04827 | -478.047325 | -478.088405 | 27.922 | CC1=CC(F)=NC(O)=N1 | Cc1cc(F)nc(O)n1 | false | CC1CC(C)CC(C)C1 | c1cncnc1 | 128.106 | 28.3918 | 0.62972 | 3 | 1 |
119,175 | 2.27157 | 1.07487 | 0.83713 | 1.3078 | 85.84 | -0.2444 | 0.0784 | 0.3228 | 1,473.8796 | 0.205221 | -388.251986 | -388.242112 | -388.241167 | -388.287169 | 37.332 | OCCC1(CC1)C1CC1 | OCCC1(C2CC2)CC1 | false | CCCC1(C2CC2)CC1 | C1CC1C1CC1 | 126.199 | 36.0938 | 1.559 | 1 | 1 |
120,628 | 3.26334 | 0.72494 | 0.66084 | 1.6655 | 82.97 | -0.2497 | 0.0732 | 0.3229 | 1,787.6171 | 0.203183 | -425.409077 | -425.39809 | -425.397145 | -425.445495 | 40.085 | CCC1(O)CC1CCO | CCC1(O)CC1CCO | true | CCCC1CC1(C)CC | C1CC1 | 130.187 | 35.0506 | 0.5298 | 2 | 2 |
129,014 | 4.09208 | 1.80636 | 1.25317 | 0.8777 | 72.76 | -0.2489 | -0.0933 | 0.1556 | 880.651 | 0.081578 | -427.81814 | -427.812517 | -427.811572 | -427.848086 | 22.282 | N1N=NC2=CC=NC2=N1 | c1cc2nn[nH]nc-2n1 | false | C1CCC2CCCC2C1 | c1cc2nn[nH]nc-2n1 | 121.103 | 28.5947 | -0.3005 | 4 | 1 |
71,491 | 2.25478 | 2.02003 | 1.71472 | 2.4621 | 71.91 | -0.2235 | -0.0076 | 0.2158 | 904.5254 | 0.134146 | -421.751912 | -421.744172 | -421.743228 | -421.783475 | 31.044 | CC12OC3C1C=CC23O | CC12OC3C1C=CC32O | false | CC12CCC3C1CC32C | C1=CC2C3OC2C13 | 124.139 | 30.8578 | 0.0746 | 2 | 1 |
56,418 | 2.93567 | 0.70552 | 0.64488 | 1.3884 | 80.7 | -0.2595 | 0.0068 | 0.2663 | 1,732.7914 | 0.10812 | -383.372097 | -383.361941 | -383.360997 | -383.409513 | 35.511 | OC(C#C)C#CCC#C | C#CCC#CC(O)C#C | false | CCCCCC(C)CC | 118.135 | 36.0658 | 0.0072 | 1 | 1 | |
104,382 | 2.19359 | 1.50324 | 1.30953 | 2.9228 | 70.61 | -0.2528 | -0.0312 | 0.2216 | 1,088.1265 | 0.159009 | -460.192506 | -460.183646 | -460.182701 | -460.226014 | 33.697 | OCC1(O)CCCC1=O | O=C1CCCC1(O)CO | false | CCC1(C)CCCC1C | O=C1CCCC1 | 130.143 | 30.8936 | -0.5372 | 3 | 2 |
35,337 | 3.61365 | 1.35436 | 1.21645 | 0.6988 | 87.84 | -0.2331 | 0.0439 | 0.277 | 1,079.6886 | 0.159489 | -348.599836 | -348.592398 | -348.591454 | -348.631319 | 30.954 | C#CC1CC23CC(C2)C13 | C#CC1CC23CC(C2)C13 | true | CCC1CC23CC(C2)C13 | C1CC23CC(C2)C13 | 118.179 | 35.587 | 1.6657 | 0 | 0 |
86,224 | 2.47384 | 1.23474 | 0.88394 | 6.1297 | 79.77 | -0.2355 | 0.0381 | 0.2737 | 1,333.3129 | 0.172413 | -399.340101 | -399.330647 | -399.329703 | -399.375454 | 35.031 | CC1CC(N)C(N1)C#N | CC1CC(N)C(C#N)N1 | false | CCC1CC(C)CC1C | C1CCNC1 | 125.175 | 34.5911 | -0.41232 | 3 | 2 |
42,347 | 4.06882 | 1.00169 | 0.86283 | 4.3446 | 75.3 | -0.2397 | 0.0047 | 0.2445 | 1,348.1471 | 0.147599 | -439.06826 | -439.059488 | -439.058544 | -439.103236 | 30.616 | O=C(C1CO1)N1CCC1 | O=C(C1CO1)N1CCC1 | true | CC(C1CCC1)C1CC1 | O=C(C1CO1)N1CCC1 | 127.143 | 30.937 | -0.3825 | 2 | 0 |
24,438 | 3.43884 | 1.61666 | 1.14169 | 2.645 | 73.83 | -0.19 | 0.0451 | 0.2351 | 1,033.9408 | 0.140353 | -418.054089 | -418.04719 | -418.046246 | -418.085265 | 27.593 | C1COC2=C(C1)N=CN2 | c1nc2c([nH]1)OCCC2 | false | C1CCC2CCCC2C1 | c1nc2c([nH]1)OCCC2 | 124.143 | 32.4037 | 0.7347 | 2 | 1 |
63,445 | 1.85455 | 1.77226 | 1.08335 | 4.2934 | 84.19 | -0.2592 | 0.01 | 0.2692 | 1,163.1372 | 0.144548 | -364.789245 | -364.779504 | -364.77856 | -364.823183 | 36.338 | CC1(C)CC1(C#C)C#N | C#CC1(C#N)CC1(C)C | false | CCC1(CC)CC1(C)C | C1CC1 | 119.167 | 35.277 | 1.55948 | 1 | 0 |
90,831 | 3.04907 | 1.88294 | 1.44483 | 1.5797 | 82.5 | -0.2266 | 0.0925 | 0.3191 | 965.6679 | 0.173114 | -365.920889 | -365.91396 | -365.913016 | -365.951794 | 29.151 | CC1CC2C3C4CC13N24 | CC1CC2C3C4CC13N24 | true | CC1CC2C3C4CC13C24 | C1CC23CC4C2C1N43 | 121.183 | 34.034 | 0.8513 | 1 | 0 |
40,330 | 4.29331 | 1.33584 | 1.31782 | 1.1318 | 79.63 | -0.2176 | 0.0828 | 0.3004 | 1,028.1006 | 0.14757 | -364.659679 | -364.652664 | -364.65172 | -364.691203 | 28.581 | C1CN1C12C3C4C3C1C24 | C1CN1C12C3C4C3C1C42 | false | C1CC1C12C3C4C3C1C42 | C1CN1C12C3C4C3C1C42 | 119.167 | 31.754 | 0.1762 | 1 | 0 |
35,717 | 2.40908 | 1.51162 | 1.08927 | 6.1135 | 75.95 | -0.2434 | 0.0239 | 0.2673 | 1,132.0371 | 0.149774 | -398.085878 | -398.077554 | -398.07661 | -398.119551 | 30.558 | N#CC1CNC1C1CN1 | N#CC1CNC1C1CN1 | true | CCC1CCC1C1CC1 | C1CC(C2CN2)N1 | 123.159 | 32.6844 | -0.93022 | 3 | 2 |
108,173 | 2.60996 | 1.47251 | 1.25577 | 1.0759 | 75.99 | -0.2216 | 0.0073 | 0.2289 | 1,088.5987 | 0.158387 | -423.001786 | -422.993165 | -422.992221 | -423.03477 | 33.049 | COC12CC=CC1C2O | COC12CC=CC1C2O | true | CCC12CCCC1C2C | C1=CC2CC2C1 | 126.155 | 32.9938 | 0.3222 | 2 | 1 |
29,340 | 1.95863 | 1.88681 | 0.96905 | 2.5868 | 86.04 | -0.1791 | 0.0284 | 0.2075 | 1,184.7298 | 0.135677 | -380.885084 | -380.875748 | -380.874803 | -380.918737 | 34.903 | CC1=CNC(N)=C1C#C | C#Cc1c(C)c[nH]c1N | false | CCC1C(C)CCC1C | c1cc[nH]c1 | 120.155 | 37.8771 | 0.88662 | 1 | 2 |
42,867 | 3.00218 | 1.43848 | 1.41497 | 3.0113 | 70.2 | -0.2469 | -0.0404 | 0.2065 | 982.9149 | 0.125642 | -437.896109 | -437.888928 | -437.887984 | -437.928123 | 27.837 | N=C1CC2CC(O1)C2=O | N=C1CC2CC(O1)C2=O | true | CC1CC2CC(C1)C2C | N=C1CC2CC(O1)C2=O | 125.127 | 30.3307 | 0.34157 | 3 | 1 |
56,652 | 3.02867 | 1.12884 | 0.95133 | 2.1413 | 81.52 | -0.237 | 0.0245 | 0.2615 | 1,304.4305 | 0.167587 | -403.08925 | -403.07871 | -403.077765 | -403.124582 | 38.563 | CC1NC1(C)C(O)C#C | C#CC(O)C1(C)NC1C | false | CCC(C)C1(C)CC1C | C1CN1 | 125.171 | 35.8425 | -0.2691 | 2 | 2 |
106,741 | 2.28765 | 1.53003 | 1.09545 | 3.9241 | 73.06 | -0.2475 | 0.0053 | 0.2527 | 1,143.0162 | 0.14684 | -439.080209 | -439.071247 | -439.070302 | -439.114125 | 33.309 | CC12CC1(CO)C(=O)N2 | CC12CC1(CO)C(=O)N2 | true | CCC12CC1(C)CC2C | O=C1NC2CC12 | 127.143 | 30.6835 | -0.7427 | 2 | 2 |
107,540 | 1.84277 | 1.79462 | 1.08386 | 2.4935 | 75.4 | -0.2479 | -0.0382 | 0.2097 | 1,162.9307 | 0.157 | -422.991253 | -422.982224 | -422.98128 | -423.025524 | 33.055 | CCC12CC1OC2C=O | CCC12CC1OC2C=O | true | CCC1CC2CC12CC | C1OC2CC12 | 126.155 | 32.066 | 0.7528 | 2 | 0 |
59,817 | 4.26288 | 0.65951 | 0.63337 | 2.6656 | 87.98 | -0.2431 | 0.0265 | 0.2696 | 1,890.8225 | 0.191688 | -404.331742 | -404.321427 | -404.320483 | -404.368211 | 37.482 | CC(C)N=COC1CC1 | CC(C)N=COC1CC1 | true | CC(C)CCCC1CC1 | C1CC1 | 127.187 | 37.735 | 1.6021 | 2 | 0 |
123,815 | 5.64865 | 0.99938 | 0.90284 | 0.5968 | 67.07 | -0.253 | -0.0262 | 0.2268 | 1,249.9916 | 0.114098 | -450.082479 | -450.075059 | -450.074115 | -450.115565 | 26.98 | C1CC1OC1=NNN=N1 | C1CC1Oc1nn[nH]n1 | false | C1CCC(CC2CC2)C1 | C1CC1Oc1nn[nH]n1 | 126.119 | 27.8277 | -0.2591 | 4 | 1 |
20,889 | 7.06718 | 1.12029 | 1.0492 | 5.1861 | 62.71 | -0.3158 | -0.0427 | 0.2731 | 1,119.9331 | 0.119373 | -392.118517 | -392.110951 | -392.110007 | -392.151928 | 25.672 | CCCN1N=NN=N1 | CCCn1nnnn1 | false | CCCC1CCCC1 | n1nn[nH]n1 | 113.124 | 25.903 | -0.5219 | 5 | 0 |
3,091 | 3.58017 | 1.97506 | 1.61217 | 3.4656 | 65.88 | -0.2409 | -0.0154 | 0.2255 | 840.4652 | 0.146881 | -309.72185 | -309.713874 | -309.71293 | -309.75387 | 28.598 | CC1C(C)C1C=O | CC1C(C)C1C=O | true | CCC1C(C)C1C | C1CC1 | 98.145 | 27.882 | 1.0873 | 1 | 0 |
109,454 | 2.29031 | 1.49311 | 1.01256 | 2.114 | 77.28 | -0.2263 | -0.027 | 0.1993 | 1,211.1045 | 0.156973 | -423.002525 | -422.993394 | -422.99245 | -423.036849 | 33.475 | COC1C(=O)CC11CC1 | COC1C(=O)CC12CC2 | false | CCC1C(C)CC12CC2 | O=C1CC2(CC2)C1 | 126.155 | 32.088 | 0.7544 | 2 | 0 |
70,220 | 3.60841 | 1.31169 | 1.11632 | 3.976 | 68.69 | -0.2328 | 0.054 | 0.2868 | 1,080.4797 | 0.138129 | -455.173629 | -455.165786 | -455.164842 | -455.205644 | 31.013 | OC12CC1NC(=O)NC2 | O=C1NCC2(O)CC2N1 | false | CC1CCC2(C)CC2C1 | O=C1NCC2CC2N1 | 128.131 | 29.8892 | -1.1974 | 2 | 3 |
100,609 | 2.49518 | 0.97925 | 0.7502 | 3.305 | 66.16 | -0.2553 | -0.0435 | 0.2117 | 1,457.8374 | 0.131888 | -496.112471 | -496.102404 | -496.10146 | -496.148844 | 34.74 | OCC(O)C(=O)CC=O | O=CCC(=O)C(O)CO | false | CCCC(C)C(C)CC | 132.115 | 28.7806 | -1.5023 | 4 | 2 | |
37,450 | 2.587 | 1.97686 | 1.93066 | 2.2673 | 69.48 | -0.2421 | 0.067 | 0.3091 | 850.7663 | 0.151745 | -439.048662 | -439.042305 | -439.041361 | -439.078999 | 26.847 | C1OC2COC1C1NC21 | C1OC2COC1C1NC21 | true | C1CC2CCC1C1CC21 | C1OC2COC1C1NC21 | 127.143 | 30.1917 | -0.8756 | 3 | 1 |
53,195 | 3.80641 | 0.96345 | 0.86693 | 0.2226 | 89.12 | -0.2256 | 0.0187 | 0.2443 | 1,409.2938 | 0.159444 | -348.726357 | -348.717609 | -348.716665 | -348.761527 | 32.325 | CC#CC1C=CC2CC12 | CC#CC1C=CC2CC12 | true | CCCC1CCC2CC12 | C1=CC2CC2C1 | 118.179 | 37.677 | 1.8318 | 0 | 0 |
127,247 | 5.5946 | 0.74734 | 0.70239 | 3.5685 | 75.85 | -0.2442 | 0.0011 | 0.2453 | 1,608.7707 | 0.148027 | -435.264595 | -435.255316 | -435.254372 | -435.300092 | 32.208 | CN1C=C(CCO)N=N1 | Cn1cc(CCO)nn1 | false | CCCC1CCC(C)C1 | c1c[nH]nn1 | 127.147 | 31.7928 | -0.6501 | 4 | 1 |
60,698 | 4.37961 | 0.6042 | 0.5415 | 5.2015 | 75.62 | -0.2502 | -0.0697 | 0.1806 | 1,916.2767 | 0.132011 | -455.152963 | -455.14268 | -455.141735 | -455.190148 | 34.676 | NC(C=O)=NCCC=O | NC(C=O)=NCCC=O | true | CCCCCC(C)CC | 128.131 | 33.2344 | -0.8685 | 3 | 1 | |
45,115 | 2.88153 | 1.72017 | 1.17617 | 4.9877 | 67.79 | -0.2356 | -0.0466 | 0.189 | 998.8858 | 0.114504 | -453.962565 | -453.955234 | -453.95429 | -453.995005 | 27.949 | N=C1NC2CC2OC1=O | N=C1NC2CC2OC1=O | true | CC1CC2CC2CC1C | N=C1NC2CC2OC1=O | 126.115 | 29.1474 | -0.74903 | 3 | 2 |
56,429 | 3.04182 | 1.08618 | 0.91048 | 1.5341 | 71.86 | -0.2439 | -0.0702 | 0.1737 | 1,282.5517 | 0.121226 | -437.900991 | -437.891084 | -437.89014 | -437.936257 | 35.3 | CC(C#C)C(=O)C(N)=O | C#CC(C)C(=O)C(N)=O | false | CCC(C)C(C)C(C)C | 125.127 | 32.1984 | -0.6899 | 2 | 1 | |
6,257 | 4.52851 | 1.05807 | 0.97042 | 2.6295 | 74.2 | -0.2439 | -0.0598 | 0.1842 | 1,246.5071 | 0.151716 | -381.146077 | -381.136664 | -381.13572 | -381.180209 | 33.792 | CC(C)N=C(N)C=O | CC(C)N=C(N)C=O | true | CCC(C)CC(C)C | 114.148 | 32.8224 | -0.0491 | 2 | 1 | |
86,912 | 4.27632 | 0.76857 | 0.70562 | 2.7258 | 79.48 | -0.2525 | 0.0772 | 0.3298 | 1,624.4433 | 0.181718 | -424.188543 | -424.179294 | -424.17835 | -424.22353 | 34.357 | OC1CC(CC2CO2)C1 | OC1CC(CC2CO2)C1 | true | CC1CC(CC2CC2)C1 | C1CC(CC2CO2)C1 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
34,017 | 2.96844 | 1.27916 | 1.10418 | 1.0067 | 88.86 | -0.2345 | 0.0551 | 0.2896 | 1,196.9906 | 0.184099 | -349.931591 | -349.923233 | -349.922289 | -349.964089 | 33.79 | C#CC12CC1CCCC2 | C#CC12CCCCC1C2 | false | CCC12CCCCC1C2 | C1CCC2CC2C1 | 120.195 | 37.841 | 2.1999 | 0 | 0 |
126,540 | 3.29039 | 0.99504 | 0.80958 | 2.0706 | 74.16 | -0.2527 | 0.0006 | 0.2533 | 1,422.0273 | 0.147551 | -439.09168 | -439.08283 | -439.081886 | -439.126101 | 32.246 | CCCC1=CON=C1O | CCCc1conc1O | false | CCCC1CCCC1C | c1cnoc1 | 127.143 | 32.1628 | 1.3327 | 3 | 1 |
123,906 | 3.4626 | 1.58962 | 1.13483 | 5.0701 | 70.73 | -0.2167 | -0.0294 | 0.1873 | 1,022.4489 | 0.127378 | -434.054753 | -434.047906 | -434.046962 | -434.085992 | 27.008 | C1CNC2=C(C1)ON=N2 | C1CNc2nnoc2C1 | false | C1CCC2CCCC2C1 | C1CNc2nnoc2C1 | 125.131 | 31.1087 | 0.4277 | 4 | 1 |
65,422 | 4.13936 | 0.83914 | 0.78609 | 1.4201 | 82.31 | -0.244 | 0.028 | 0.272 | 1,458.01 | 0.13186 | -384.600834 | -384.591132 | -384.590188 | -384.635516 | 36.153 | OC1(CC1CC#C)C#C | C#CCC1CC1(O)C#C | false | CCCC1CC1(C)CC | C1CC1 | 120.151 | 35.3398 | 0.3939 | 1 | 1 |
85,876 | 2.07627 | 1.58481 | 1.19243 | 3.4094 | 72.39 | -0.2751 | 0.019 | 0.294 | 1,100.0134 | 0.145669 | -439.091117 | -439.081744 | -439.0808 | -439.124799 | 35.119 | CC1(O)CC(O)C1C#N | CC1(O)CC(O)C1C#N | true | CCC1C(C)CC1(C)C | C1CCC1 | 127.143 | 30.3506 | -0.35822 | 3 | 2 |
36,968 | 6.76242 | 0.57178 | 0.56655 | 0.8431 | 84.54 | -0.2332 | 0.0926 | 0.3258 | 2,026.744 | 0.193152 | -404.285087 | -404.275444 | -404.2745 | -404.320998 | 35.03 | C(CN1CC1)OC1CC1 | C(CN1CC1)OC1CC1 | true | C(CC1CC1)CC1CC1 | C(CN1CC1)OC1CC1 | 127.187 | 35.414 | 0.481 | 2 | 0 |
57,210 | 2.34365 | 1.37516 | 1.11668 | 5.3907 | 74.59 | -0.2522 | 0.0213 | 0.2735 | 1,180.883 | 0.170359 | -440.309409 | -440.300012 | -440.299068 | -440.343499 | 35.252 | CC(C([O-])=O)C1(C)C[NH2+]1 | CC(C(=O)[O-])C1(C)C[NH2+]1 | false | CC(C)C(C)C1(C)CC1 | C1C[NH2+]1 | 129.159 | 29.3684 | -2.2919 | 2 | 1 |
26,596 | 2.46019 | 1.87486 | 1.07104 | 1.6601 | 68.69 | -0.2356 | -0.0564 | 0.1792 | 1,039.3174 | 0.101063 | -473.89379 | -473.886032 | -473.885088 | -473.926334 | 28.483 | CC1=C(O)C(=O)OC=N1 | Cc1ncoc(=O)c1O | false | CC1CCCC(C)C1C | O=c1ccnco1 | 127.099 | 29.1748 | 0.04882 | 4 | 1 |
75,934 | 2.83613 | 1.55303 | 1.11516 | 3.2931 | 64.81 | -0.2604 | 0.0138 | 0.2742 | 1,049.685 | 0.124709 | -475.03656 | -475.028617 | -475.027673 | -475.069176 | 30.041 | OC1C(=O)NCC11CO1 | O=C1NCC2(CO2)C1O | false | CC1CCC2(CC2)C1C | O=C1CC2(CN1)CO2 | 129.115 | 27.6995 | -1.7539 | 3 | 2 |
78,171 | 2.07332 | 1.78008 | 1.24753 | 4.4964 | 75.3 | -0.2587 | 0.0128 | 0.2715 | 1,090.7528 | 0.159742 | -423.072341 | -423.064004 | -423.06306 | -423.105093 | 31.971 | CC1C2C1C(=O)OC2C | CC1OC(=O)C2C(C)C12 | false | CC1CC(C)C2C(C)C12 | O=C1OCC2CC12 | 126.155 | 31.698 | 0.8138 | 2 | 0 |
80,425 | 2.44389 | 1.67498 | 1.25019 | 1.2021 | 85 | -0.2561 | 0.0699 | 0.3261 | 1,119.6212 | 0.206434 | -388.291104 | -388.282145 | -388.281201 | -388.323813 | 36.07 | CC1C2CC(C)(C2)C1O | CC1C2CC(C)(C2)C1O | true | CC1C2CC(C)(C2)C1C | C1CC2CC1C2 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
133,355 | 3.22526 | 1.46427 | 1.00709 | 3.9631 | 66.74 | -0.2131 | -0.0564 | 0.1567 | 1,058.744 | 0.090216 | -490.228645 | -490.220744 | -490.2198 | -490.261514 | 28.948 | NC1=NC(=N)NN=C1F | N=c1nc(N)c(F)n[nH]1 | false | CC1CCC(C)C(C)C1 | N=c1nccn[nH]1 | 129.098 | 26.6078 | -0.99453 | 4 | 3 |
61,566 | 3.42387 | 0.93962 | 0.80113 | 2.0986 | 77.37 | -0.2349 | 0.032 | 0.2669 | 1,463.9469 | 0.168969 | -440.290412 | -440.280226 | -440.279282 | -440.327055 | 35.454 | CN(CC1CO1)C(C)=O | CC(=O)N(C)CC1CO1 | false | CC(C)C(C)CC1CC1 | C1CO1 | 129.159 | 33.051 | -0.1365 | 2 | 0 |
20,583 | 3.53723 | 1.90149 | 1.24632 | 2.6783 | 72.72 | -0.2213 | 0.004 | 0.2253 | 919.1388 | 0.107715 | -341.586003 | -341.578414 | -341.57747 | -341.618252 | 27.546 | CC1=C(C=NN1)C#C | C#Cc1cn[nH]c1C | false | CCC1CCCC1C | c1cn[nH]c1 | 106.128 | 31.2597 | 0.69942 | 1 | 1 |
47,059 | 3.54443 | 1.42398 | 1.12546 | 3.9064 | 68.6 | -0.2507 | 0.0082 | 0.259 | 1,064.482 | 0.137368 | -458.981965 | -458.974659 | -458.973715 | -459.01404 | 28.116 | O=C1COC2CCC2O1 | O=C1COC2CCC2O1 | true | CC1CCC2CCC2C1 | O=C1COC2CCC2O1 | 128.127 | 28.854 | 0.0908 | 3 | 0 |
6,726 | 4.02345 | 1.22534 | 0.98209 | 8.4577 | 65.99 | -0.2261 | 0.0118 | 0.2378 | 1,140.5843 | 0.130057 | -417.07175 | -417.063379 | -417.062435 | -417.105068 | 29.963 | NC=[NH+]CCC([O-])=O | NC=[NH+]CCC(=O)[O-] | false | CCCCCC(C)C | 116.12 | 25.7051 | -3.806 | 2 | 2 | |
118,587 | 1.72876 | 0.86454 | 0.60612 | 1.4867 | 79.45 | -0.254 | 0.0706 | 0.3246 | 1,862.772 | 0.203115 | -462.538038 | -462.526402 | -462.525458 | -462.576048 | 40.225 | COCC(CO)CCO | COCC(CO)CCO | true | CCCC(CC)CCC | 134.175 | 34.1546 | -0.3763 | 3 | 2 | |
80,253 | 2.1495 | 1.98108 | 1.5228 | 2.8833 | 78.82 | -0.2221 | -0.0174 | 0.2048 | 974.8001 | 0.161109 | -385.921853 | -385.914451 | -385.913507 | -385.953346 | 30.252 | CC1C2CC(=O)C1C=C2 | CC1C2C=CC1C(=O)C2 | false | CC1CC2CCC1C2C | O=C1CC2C=CC1C2 | 122.167 | 34.908 | 1.3975 | 1 | 0 |
103,949 | 3.58375 | 1.02204 | 0.95859 | 2.5106 | 83.06 | -0.2395 | 0.0799 | 0.3195 | 1,345.6976 | 0.192638 | -404.30381 | -404.294272 | -404.293328 | -404.33793 | 36.491 | COC1(C)CC2(CN2)C1 | COC1(C)CC2(CN2)C1 | true | CCC1(C)CC2(CC2)C1 | C1CC2(C1)CN2 | 127.187 | 35.3817 | 0.5273 | 2 | 1 |
70,691 | 2.27836 | 1.9648 | 1.29292 | 3.4199 | 67.83 | -0.2659 | -0.0011 | 0.2647 | 994.5723 | 0.136343 | -458.985218 | -458.97735 | -458.976406 | -459.017588 | 29.895 | CC12CC1OCOC2=O | CC12CC1OCOC2=O | true | CC1CCCC2CC12C | O=C1OCOC2CC12 | 128.127 | 28.556 | 0.2959 | 3 | 0 |
35,452 | 2.5448 | 1.4127 | 1.09975 | 1.1935 | 79.12 | -0.238 | 0.01 | 0.248 | 1,112.5477 | 0.109736 | -383.371248 | -383.363003 | -383.362059 | -383.404001 | 31.578 | C#CC1OC2CC12C#C | C#CC1OC2CC12C#C | true | CCC1CC2CC12CC | C1OC2CC12 | 118.135 | 33.377 | 0.4103 | 1 | 0 |
34,678 | 5.30823 | 1.09513 | 1.09265 | 4.6374 | 73.46 | -0.2761 | 0.0245 | 0.3006 | 1,109.9326 | 0.12659 | -400.713791 | -400.707197 | -400.706253 | -400.744821 | 26.555 | N#CC1C2C1C1CC2O1 | N#CC1C2C3CC(O3)C12 | false | CCC1C2C3CC(C3)C12 | C1C2OC1C1CC21 | 121.139 | 29.361 | 0.54328 | 2 | 0 |
90,859 | 3.68841 | 1.42235 | 1.20822 | 1.5833 | 85.14 | -0.2244 | -0.0105 | 0.2139 | 1,085.7455 | 0.172535 | -365.929804 | -365.922352 | -365.921407 | -365.961197 | 30.751 | CC1CC2C3N2CC3=C1 | CC1C=C2CN3C(C1)C23 | false | CC1CC2CC3C(C1)C23 | C1=C2CN3C(CC1)C23 | 121.183 | 36.146 | 1.019 | 1 | 0 |
23,521 | 2.74781 | 1.28583 | 1.03225 | 0.2948 | 81.65 | -0.226 | 0.0241 | 0.2501 | 1,220.8163 | 0.157472 | -419.079505 | -419.070518 | -419.069573 | -419.112798 | 34.242 | CC1C2N(C)C1C2=NO | CC1C2C(=NO)C1N2C | false | CCC1C2C(C)C1C2C | N=C1C2CC1N2 | 126.159 | 33.7245 | 0.1489 | 3 | 1 |
52,158 | 4.0286 | 0.78651 | 0.74929 | 2.8442 | 79.72 | -0.2331 | -0.0232 | 0.2099 | 1,553.1379 | 0.170438 | -403.106024 | -403.097123 | -403.096179 | -403.141175 | 32.354 | O=CCCC1C2CCN12 | O=CCCC1C2CCN12 | true | CCCCC1C2CCC12 | C1CN2CC12 | 125.171 | 34.197 | 0.422 | 2 | 0 |
33,790 | 3.42666 | 1.40975 | 1.20538 | 5.1548 | 75.76 | -0.2628 | 0.0231 | 0.2859 | 1,054.1383 | 0.150017 | -401.948306 | -401.940971 | -401.940027 | -401.979858 | 29.342 | N#CC12CC(C1)CCO2 | N#CC12CC(CCO1)C2 | false | CCC12CCCC(C1)C2 | C1CC2CC(C2)O1 | 123.155 | 31.637 | 1.07908 | 2 | 0 |
38,207 | 3.23018 | 1.73668 | 1.39726 | 1.1765 | 81.35 | -0.2409 | 0.0111 | 0.252 | 969.4696 | 0.162107 | -385.833384 | -385.826734 | -385.82579 | -385.864059 | 28.184 | C1C2CC11C=CCOC21 | C1=CC23CC(C2)C3OC1 | false | C1CCC23CC(C2)C3C1 | C1=CC23CC(C2)C3OC1 | 122.167 | 34.037 | 1.3514 | 1 | 0 |
97,632 | 3.0854 | 0.69544 | 0.59494 | 2.1816 | 75.68 | -0.2813 | -0.0132 | 0.2681 | 1,824.1481 | 0.121189 | -437.832568 | -437.822167 | -437.821222 | -437.870159 | 34.475 | COC(C#N)C#CCO | COC(C#N)C#CCO | true | CCCCC(CC)CC | 125.127 | 31.2718 | -0.47932 | 3 | 1 | |
99,748 | 1.89137 | 1.48369 | 1.05281 | 4.6904 | 78.49 | -0.2435 | 0.0196 | 0.2631 | 1,265.3862 | 0.193039 | -441.511727 | -441.501404 | -441.50046 | -441.546738 | 37.917 | CCC([NH+](C)C)C([O-])=O | CCC(C(=O)[O-])[NH+](C)C | false | CCC(C(C)C)C(C)C | 131.175 | 31.8967 | -2.3406 | 2 | 1 | |
61,235 | 2.76937 | 0.93547 | 0.77183 | 4.2187 | 86.88 | -0.281 | 0.0368 | 0.3178 | 1,531.8944 | 0.193108 | -367.227726 | -367.217511 | -367.216567 | -367.263309 | 37.438 | CC(CC#N)C1CC1C | CC(CC#N)C1CC1C | true | CCCC(C)C1CC1C | C1CC1 | 123.199 | 36.665 | 2.19218 | 1 | 0 |
90,557 | 2.65031 | 1.30079 | 1.03545 | 2.7251 | 79.11 | -0.2304 | -0.0253 | 0.2051 | 1,207.8907 | 0.169979 | -403.106372 | -403.09747 | -403.096526 | -403.14024 | 33.281 | CC1CC2C(CC=O)N12 | CC1CC2C(CC=O)N12 | true | CCCC1C2CC(C)C12 | C1CN2CC12 | 125.171 | 34.175 | 0.4204 | 2 | 0 |
60,551 | 2.90259 | 1.26349 | 1.08486 | 2.7061 | 74.83 | -0.2451 | 0.0734 | 0.3184 | 1,192.9035 | 0.170097 | -440.233046 | -440.223959 | -440.223014 | -440.267134 | 34.469 | CC1(CN1)C(O)C1CO1 | CC1(C(O)C2CO2)CN1 | false | CC(C1CC1)C1(C)CC1 | C1NC1CC1CO1 | 129.159 | 32.1545 | -0.892 | 3 | 2 |
48,400 | 2.40153 | 1.71805 | 1.22565 | 3.5038 | 71.84 | -0.2525 | -0.0386 | 0.214 | 1,018.0841 | 0.109286 | -420.540866 | -420.532667 | -420.531723 | -420.573725 | 30.582 | O=CC1(OC2CC12)C#C | C#CC1(C=O)OC2CC21 | false | CCC1(CC)CC2CC21 | C1OC2CC12 | 122.123 | 30.608 | -0.024 | 2 | 0 |
10,568 | 2.58672 | 1.88538 | 1.31209 | 1.1487 | 78.35 | -0.2349 | 0.0298 | 0.2647 | 978.8897 | 0.127118 | -309.389892 | -309.381211 | -309.380267 | -309.422473 | 32.653 | CC1CC1(C#C)C#C | C#CC1(C#C)CC1C | false | CCC1(CC)CC1C | C1CC1 | 104.152 | 33.88 | 1.279 | 0 | 0 |
54,908 | 3.34477 | 0.94943 | 0.89526 | 4.053 | 84.77 | -0.2313 | 0.0371 | 0.2684 | 1,442.496 | 0.191798 | -404.381549 | -404.370937 | -404.369993 | -404.418932 | 37.572 | CC(=O)N1CC(C)(C)C1 | CC(=O)N1CC(C)(C)C1 | true | CC(C)C1CC(C)(C)C1 | C1CNC1 | 127.187 | 36.035 | 0.8747 | 1 | 0 |
37,132 | 3.16276 | 1.70494 | 1.68567 | 3.0755 | 73.46 | -0.2419 | 0.073 | 0.3149 | 898.0106 | 0.150807 | -401.872961 | -401.866392 | -401.865448 | -401.903578 | 27.4 | C1C2C1C13COCC21N3 | C1C2C1C13COCC21N3 | true | C1CC23CC2(C1)C1CC13 | C1C2C1C13COCC21N3 | 123.155 | 31.0137 | -0.2529 | 2 | 1 |
16,321 | 3.25245 | 2.07265 | 1.45864 | 2.1158 | 62.84 | -0.2572 | 0.0149 | 0.2721 | 860.898 | 0.117766 | -399.748145 | -399.740689 | -399.739744 | -399.780079 | 27.333 | COC12CC1OC2=N | COC12CC1OC2=N | true | CCC12CC1CC2C | N=C1OC2CC12 | 113.116 | 26.9567 | 0.15137 | 3 | 1 |
113,039 | 3.60756 | 1.03234 | 0.86556 | 4.0349 | 71.08 | -0.2651 | -0.0216 | 0.2435 | 1,292.4775 | 0.124239 | -437.888008 | -437.879628 | -437.878684 | -437.921776 | 30.368 | OCC1OC(C=C1)C#N | N#CC1C=CC(CO)O1 | false | CCC1CCC(CC)C1 | C1=CCOC1 | 125.127 | 30.4998 | -0.17412 | 3 | 1 |
1,373 | 7.00256 | 1.50522 | 1.23891 | 1.8946 | 58.92 | -0.2655 | -0.0703 | 0.1952 | 871.044 | 0.079516 | -335.632054 | -335.625156 | -335.624212 | -335.663291 | 23.481 | N=CNC(=N)C#N | N#CC(=N)NC=N | false | CCCC(C)CC | 96.093 | 25.2591 | -0.31608 | 3 | 3 | |
47,851 | 2.46138 | 1.5971 | 1.1264 | 2.8912 | 75.79 | -0.2269 | -0.0051 | 0.2218 | 1,096.2107 | 0.149756 | -439.11001 | -439.102053 | -439.101108 | -439.142709 | 30.535 | O=C1COCCC=CN1 | O=C1COCCC=CN1 | true | CC1CCCCCCC1 | O=C1COCCC=CN1 | 127.143 | 32.7187 | 0.0366 | 2 | 1 |
97,997 | 9.18662 | 0.41648 | 0.40275 | 3.3084 | 83.8 | -0.2525 | -0.0284 | 0.224 | 2,640.5729 | 0.154771 | -422.993263 | -422.982165 | -422.981221 | -423.032478 | 36.164 | CCC#CCOCC=O | CCC#CCOCC=O | true | CCCCCCCCC | 126.155 | 34.95 | 0.6153 | 2 | 0 | |
76,788 | 1.94248 | 1.82615 | 1.18014 | 2.8918 | 81.43 | -0.2421 | 0.0604 | 0.3024 | 1,149.9058 | 0.194082 | -404.316311 | -404.306942 | -404.305998 | -404.349938 | 36.383 | CC1C(C)C2(CN2)C1O | CC1C(C)C2(CN2)C1O | true | CC1C(C)C2(CC2)C1C | C1CC2(C1)CN2 | 127.187 | 35.0685 | -0.0249 | 2 | 2 |
56,450 | 2.65117 | 1.1882 | 0.91498 | 4.3295 | 70.85 | -0.2896 | -0.0532 | 0.2364 | 1,260.4323 | 0.122893 | -437.897308 | -437.888407 | -437.887463 | -437.931927 | 31.773 | OC(C#N)C(=O)C1CC1 | N#CC(O)C(=O)C1CC1 | false | CCC(C)C(C)C1CC1 | C1CC1 | 125.127 | 29.3508 | -0.15002 | 3 | 1 |
125,968 | 3.70885 | 1.19258 | 1.12367 | 3.475 | 75 | -0.2151 | 0.0005 | 0.2156 | 1,132.5596 | 0.137493 | -414.157577 | -414.149676 | -414.148732 | -414.190834 | 29.478 | CC1CN1C1=CNN=N1 | CC1CN1c1c[nH]nn1 | false | CC1CC1C1CCCC1 | c1[nH]nnc1N1CC1 | 124.147 | 33.1907 | 0.0132 | 3 | 1 |
85,232 | 2.72966 | 1.5031 | 1.09507 | 2.8022 | 75.46 | -0.2383 | -0.0254 | 0.2129 | 1,145.3881 | 0.15799 | -423.052928 | -423.044128 | -423.043183 | -423.086216 | 33.164 | CC1CC(=O)C2(C)OC12 | CC1CC(=O)C2(C)OC12 | true | CC1CC(C)C2(C)CC12 | O=C1CCC2OC12 | 126.155 | 32.066 | 0.7528 | 2 | 0 |
126,977 | 5.39935 | 0.70472 | 0.68198 | 3.3206 | 71.78 | -0.243 | -0.069 | 0.174 | 1,663.6008 | 0.135307 | -451.260685 | -451.251865 | -451.250921 | -451.295887 | 30.565 | CCNCC1=NON=N1 | CCNCc1nnon1 | false | CCCCC1CCCC1 | c1nnon1 | 128.135 | 29.4737 | -0.4259 | 5 | 1 |
57,570 | 2.52205 | 1.26808 | 1.07034 | 1.6289 | 84.86 | -0.2587 | 0.0821 | 0.3409 | 1,263.8682 | 0.203881 | -388.255906 | -388.245988 | -388.245043 | -388.290792 | 37.715 | CC(C)(C1CC1)C1CO1 | CC(C)(C1CC1)C1CO1 | true | CC(C)(C1CC1)C1CC1 | C1CC1CC1CO1 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
130,233 | 3.19782 | 1.42377 | 0.98678 | 4.0596 | 76.31 | -0.2053 | -0.0368 | 0.1685 | 1,125.3457 | 0.113936 | -450.123867 | -450.115767 | -450.114823 | -450.156156 | 31.433 | NC1=CC(N)=NOC1=N | N=c1onc(N)cc1N | false | CC1CCC(C)C(C)C1 | N=c1cccno1 | 126.119 | 31.1825 | -0.68153 | 5 | 3 |
65,951 | 2.26861 | 1.48792 | 1.40886 | 4.224 | 72.58 | -0.2665 | 0.0192 | 0.2857 | 1,039.5354 | 0.135648 | -417.977471 | -417.96886 | -417.967916 | -418.010674 | 32.175 | NC1(CCC11CO1)C#N | N#CC1(N)CCC12CO2 | false | CCC1(C)CCC12CC2 | C1CC2(C1)CO2 | 124.143 | 30.4484 | -0.22972 | 3 | 1 |
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