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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
96,518 | 2.20654 | 1.68213 | 1.10336 | 2.5294 | 75.27 | -0.2234 | -0.0185 | 0.2049 | 1,143.0418 | 0.171789 | -440.289937 | -440.281146 | -440.280202 | -440.323903 | 33.306 | CC1OCCNCC1=O | CC1OCCNCC1=O | true | CC1CCCCCC1C | O=C1CNCCOC1 | 129.159 | 33.2907 | -0.4362 | 3 | 1 |
5,257 | 7.08343 | 1.12807 | 0.98513 | 2.3019 | 71.38 | -0.1876 | 0.0527 | 0.2402 | 1,179.0804 | 0.14294 | -363.889603 | -363.881674 | -363.88073 | -363.922139 | 29.319 | CCOC1=CNC=C1 | CCOc1cc[nH]c1 | false | CCCC1CCCC1 | c1cc[nH]c1 | 111.144 | 31.9617 | 1.4134 | 1 | 1 |
17,211 | 4.4384 | 1.77692 | 1.5552 | 1.8637 | 67.75 | -0.244 | 0.0657 | 0.3097 | 851.5801 | 0.143464 | -363.79257 | -363.785893 | -363.784949 | -363.823491 | 26.132 | C1NC11CC2OCC12 | C1OC2CC3(CN3)C12 | false | C1CC2C1CC21CC1 | C1OC2CC3(CN3)C12 | 111.144 | 28.5807 | -0.2529 | 2 | 1 |
127,407 | 3.19985 | 1.30891 | 0.94745 | 4.7523 | 80.43 | -0.2178 | -0.0557 | 0.1621 | 1,184.9692 | 0.124703 | -434.085695 | -434.076991 | -434.076046 | -434.119706 | 30.189 | CN1CCC2=C1ON=N2 | CN1CCc2nnoc21 | false | CC1CCC2CCCC12 | C1Cc2nnoc2N1 | 125.131 | 31.272 | 0.0619 | 4 | 0 |
43,260 | 3.10675 | 1.50707 | 1.14014 | 1.6965 | 73.68 | -0.2561 | -0.094 | 0.1621 | 1,027.9717 | 0.11396 | -420.668612 | -420.661527 | -420.660583 | -420.700273 | 27.39 | O=C1C=CC(=O)C2CC12 | O=C1C=CC(=O)C2CC12 | true | CC1CCC(C)C2CC12 | O=C1C=CC(=O)C2CC12 | 122.123 | 30.751 | 0.3305 | 2 | 0 |
78,021 | 2.53449 | 1.46804 | 1.29531 | 2.2527 | 77.7 | -0.2387 | 0.0634 | 0.3022 | 1,104.5649 | 0.183145 | -424.225689 | -424.216863 | -424.215919 | -424.258458 | 34.985 | CC12CCC(O)C1C2O | CC12CCC(O)C1C2O | true | CC1CCC2(C)C(C)C12 | C1CC2CC2C1 | 128.171 | 32.8446 | 0.1381 | 2 | 2 |
7,599 | 2.76865 | 1.639 | 1.47129 | 3.398 | 64.07 | -0.247 | 0.0596 | 0.3066 | 964.4074 | 0.150942 | -422.05012 | -422.041019 | -422.040075 | -422.083163 | 34.334 | CC(O)C1(O)CC1O | CC(O)C1(O)CC1O | true | CC(C)C1(C)CC1C | C1CC1 | 118.132 | 27.2544 | -1.1371 | 3 | 3 |
126,457 | 4.61026 | 1.0396 | 0.85722 | 5.4642 | 75.17 | -0.265 | -0.0821 | 0.1829 | 1,307.7627 | 0.123706 | -437.901374 | -437.893242 | -437.892298 | -437.934526 | 29.948 | CCC1=NOC(=O)C=C1 | CCc1ccc(=O)on1 | false | CCC1CCC(C)CC1 | O=c1cccno1 | 125.127 | 32.151 | 0.5972 | 3 | 0 |
48 | 12.06545 | 11.77731 | 6.71997 | 1.7978 | 34.56 | -0.2424 | 0.0859 | 0.3283 | 236.9759 | 0.086675 | -193.034094 | -193.029968 | -193.029024 | -193.060777 | 12.915 | C1COC1 | C1COC1 | true | C1CCC1 | C1COC1 | 58.08 | 15.436 | 0.4067 | 1 | 0 |
11,159 | 5.65406 | 1.31241 | 1.07929 | 2.435 | 69.27 | -0.2631 | -0.0948 | 0.1684 | 1,003.0939 | 0.096422 | -361.517779 | -361.510872 | -361.509928 | -361.549374 | 24.789 | O=C1CCC(=C1)C#N | N#CC1=CC(=O)CC1 | false | CCC1CCC(C)C1 | O=C1C=CCC1 | 107.112 | 27.937 | 0.79928 | 2 | 0 |
48,511 | 3.37514 | 1.65692 | 1.45978 | 2.8851 | 75.99 | -0.2428 | -0.0297 | 0.2131 | 926.8526 | 0.136734 | -384.623838 | -384.617067 | -384.616122 | -384.655267 | 27.039 | O=CC12C3C4C3C1CC24 | O=CC12C3CC1C1C3C12 | false | CCC12C3CC1C1C3C12 | C1C2C3C1C1C2C31 | 120.151 | 30.564 | 0.6972 | 1 | 0 |
132,023 | 2.34666 | 1.83383 | 1.03062 | 4.1866 | 75.58 | -0.1769 | -0.0025 | 0.1744 | 1,064.212 | 0.114214 | -458.125405 | -458.117537 | -458.116593 | -458.157387 | 30.63 | NC1=C(F)NC=CC1=N | N=c1cc[nH]c(F)c1N | false | CC1CCCC(C)C1C | N=c1cc[nH]cc1 | 127.122 | 31.0178 | 0.21547 | 2 | 3 |
2,156 | 3.58744 | 2.99509 | 1.74506 | 3.654 | 60.72 | -0.2366 | 0.037 | 0.2736 | 729.3758 | 0.138754 | -325.833945 | -325.827092 | -325.826148 | -325.864649 | 25.373 | CC1CCNC1=O | CC1CCNC1=O | true | CC1CCCC1C | O=C1CCCN1 | 99.133 | 26.7907 | 0.1424 | 1 | 1 |
120,045 | 4.13927 | 0.92554 | 0.8875 | 0.2623 | 88.84 | -0.2421 | 0.0863 | 0.3284 | 1,449.9473 | 0.20694 | -351.109923 | -351.101364 | -351.10042 | -351.143628 | 33.619 | CCCC1C2C3CC1C23 | CCCC1C2CC3C1C23 | false | CCCC1C2CC3C1C23 | C1C2CC3C1C23 | 122.211 | 36.975 | 2.2984 | 0 | 0 |
103,619 | 2.62918 | 1.24982 | 1.11655 | 2.5526 | 77.73 | -0.2288 | 0.0304 | 0.2592 | 1,227.0863 | 0.168742 | -440.299269 | -440.28903 | -440.288086 | -440.334418 | 36.047 | COC1(C)CN(C)C1=O | COC1(C)CN(C)C1=O | true | CCC1(C)CC(C)C1C | O=C1CCN1 | 129.159 | 33.051 | -0.1365 | 2 | 0 |
36,469 | 2.95129 | 1.08146 | 0.85317 | 3.9123 | 74.47 | -0.2776 | -0.0074 | 0.2702 | 1,304.8741 | 0.122883 | -400.70034 | -400.691409 | -400.690465 | -400.735398 | 31.452 | C#CCC1COC1C#N | C#CCC1COC1C#N | true | CCCC1CCC1CC | C1COC1 | 121.139 | 32.293 | 0.54828 | 2 | 0 |
41,683 | 3.65163 | 1.43484 | 1.22465 | 0.3533 | 86.78 | -0.221 | 0.0261 | 0.2471 | 1,088.1194 | 0.18629 | -349.974918 | -349.967811 | -349.966867 | -350.005957 | 30.033 | C1CC2C3C=CCC23C1 | C1=CC2C3CCCC23C1 | false | C1CC2C3CCCC23C1 | C1=CC2C3CCCC23C1 | 120.195 | 37.021 | 2.3626 | 0 | 0 |
10,767 | 3.36094 | 1.41388 | 1.3165 | 1.0249 | 78.18 | -0.2447 | 0.0819 | 0.3266 | 1,088.9773 | 0.197657 | -350.184708 | -350.174949 | -350.174005 | -350.219088 | 36.273 | COC(C)(C)C1CC1 | COC(C)(C)C1CC1 | true | CCC(C)(C)C1CC1 | C1CC1 | 114.188 | 33.812 | 1.8214 | 1 | 0 |
29,469 | 3.33063 | 1.66881 | 1.12021 | 3.0935 | 73.39 | -0.2074 | 0.0127 | 0.2201 | 1,011.2532 | 0.117287 | -413.035093 | -413.028216 | -413.027272 | -413.066095 | 27.297 | NC1=NCC2=C1N=CN2 | NC1=NCc2[nH]cnc21 | false | CC1CCC2CCCC12 | C1=NCc2[nH]cnc21 | 122.131 | 33.0161 | -0.3714 | 3 | 2 |
120,802 | 5.17717 | 0.62945 | 0.597 | 4.4571 | 78.16 | -0.2646 | 0.0328 | 0.2975 | 1,844.5316 | 0.158255 | -419.179175 | -419.169271 | -419.168327 | -419.215498 | 34.146 | COCC1NC1CC#N | COCC1NC1CC#N | true | CCCC1CC1CCC | C1CN1 | 126.159 | 32.8177 | -0.11312 | 3 | 1 |
85,068 | 2.59578 | 1.49012 | 1.12659 | 1.0673 | 63.62 | -0.2575 | -0.0375 | 0.22 | 1,075.9492 | 0.135351 | -496.122839 | -496.114393 | -496.113449 | -496.155924 | 32.384 | OC1CC(=O)C(O)C1O | O=C1CC(O)C(O)C1O | false | CC1CC(C)C(C)C1C | O=C1CCCC1 | 132.115 | 27.6444 | -1.9581 | 4 | 3 |
56,839 | 3.1778 | 1.13264 | 0.97678 | 1.2635 | 74.09 | -0.2398 | 0.0235 | 0.2634 | 1,221.3464 | 0.133954 | -421.701898 | -421.693449 | -421.692505 | -421.735535 | 31.947 | OC(C#C)C1C2CC1O2 | C#CC(O)C1C2CC1O2 | false | CCC(C)C1C2CC1C2 | C1C2CC1O2 | 124.139 | 31.6078 | -0.2322 | 2 | 1 |
49,651 | 4.27366 | 1.34385 | 1.27605 | 3.8694 | 76.86 | -0.2367 | 0.0174 | 0.2541 | 1,022.2125 | 0.150497 | -401.930099 | -401.923411 | -401.922467 | -401.961306 | 27.14 | O=CN1C2CC3CC2C13 | O=CN1C2CC3CC2C31 | false | CCC1C2CC3CC2C31 | C1C2CC3C1NC23 | 123.155 | 31.693 | 0.2354 | 1 | 0 |
50,380 | 2.70696 | 1.6105 | 1.42996 | 2.9732 | 67.72 | -0.251 | -0.0304 | 0.2206 | 971.8068 | 0.136273 | -458.95345 | -458.945865 | -458.944921 | -458.98596 | 28.222 | O=CC1OC2CCOC12 | O=CC1OC2CCOC12 | true | CCC1CC2CCCC12 | C1CC2OCC2O1 | 128.127 | 29.082 | -0.2584 | 3 | 0 |
5,975 | 3.65282 | 1.23027 | 1.14169 | 5.056 | 65.59 | -0.2868 | 0.0181 | 0.3049 | 1,111.2231 | 0.139434 | -400.998676 | -400.989291 | -400.988346 | -401.032626 | 33.061 | COCC(C)(O)C#N | COCC(C)(O)C#N | true | CCCC(C)(C)CC | 115.132 | 28.1128 | -0.09262 | 3 | 1 | |
117,927 | 2.33818 | 0.96889 | 0.75075 | 1.6832 | 67.58 | -0.2623 | -0.112 | 0.1503 | 1,475.9376 | 0.132135 | -496.103691 | -496.093477 | -496.092533 | -496.139941 | 34.941 | OCCC(O)C(=O)C=O | O=CC(=O)C(O)CCO | false | CCCC(C)C(C)CC | 132.115 | 28.7806 | -1.5023 | 4 | 2 | |
39,428 | 2.48734 | 1.98775 | 1.32592 | 2.2673 | 67.19 | -0.2529 | 0.0502 | 0.3031 | 956.5102 | 0.13732 | -458.906464 | -458.899405 | -458.898461 | -458.937832 | 27.793 | C1OCC2OC2C2OC12 | C1OCC2OC2C2OC12 | true | C1CC2CC2C2CC2C1 | C1OCC2OC2C2OC12 | 128.127 | 28.141 | -0.4486 | 3 | 0 |
74,301 | 2.65623 | 1.14217 | 1.09862 | 3.6405 | 79.29 | -0.2411 | -0.0304 | 0.2106 | 1,238.3082 | 0.157074 | -423.054889 | -423.045456 | -423.044512 | -423.08939 | 34.622 | CC1=CC(O)(CC1)C=O | CC1=CC(O)(C=O)CC1 | false | CCC1(C)CCC(C)C1 | C1=CCCC1 | 126.155 | 34.0048 | 0.6565 | 2 | 1 |
93,934 | 3.2008 | 1.15266 | 1.00779 | 4.4428 | 68.41 | -0.2344 | 0.02 | 0.2544 | 1,229.1309 | 0.147425 | -476.25784 | -476.248828 | -476.247884 | -476.292592 | 32.775 | CC1COC(O1)C(N)=O | CC1COC(C(N)=O)O1 | false | CC1CCC(C(C)C)C1 | C1COCO1 | 131.131 | 29.4814 | -0.7669 | 3 | 1 |
9,831 | 3.86988 | 1.50651 | 1.20277 | 2.9394 | 66.46 | -0.2379 | 0.0341 | 0.272 | 1,025.779 | 0.141262 | -401.019201 | -401.01049 | -401.009546 | -401.052576 | 31.568 | CNC(=O)C1(O)CC1 | CNC(=O)C1(O)CC1 | true | CCC(C)C1(C)CC1 | C1CC1 | 115.132 | 28.2505 | -0.7427 | 2 | 2 |
43,485 | 2.3036 | 1.96757 | 1.18371 | 2.8262 | 69.97 | -0.2739 | -0.0145 | 0.2594 | 1,013.7113 | 0.126165 | -437.931538 | -437.924287 | -437.923343 | -437.964002 | 27.446 | N=C1OC(=O)C2CCC12 | N=C1OC(=O)C2CCC12 | true | CC1CC(C)C2CCC12 | N=C1OC(=O)C2CCC12 | 125.127 | 30.0327 | 0.54667 | 3 | 1 |
130,204 | 3.28001 | 1.24017 | 0.95249 | 3.5514 | 72.52 | -0.2007 | -0.0248 | 0.176 | 1,178.2717 | 0.125048 | -434.094795 | -434.086113 | -434.085169 | -434.129028 | 31.414 | NC1=NNC=C1CC=O | Nc1n[nH]cc1CC=O | false | CCCC1CCCC1C | c1cn[nH]c1 | 125.131 | 32.7681 | -0.2667 | 3 | 2 |
42,947 | 2.48276 | 1.87839 | 1.32525 | 3.1783 | 77.91 | -0.2296 | -0.0141 | 0.2155 | 1,002.1748 | 0.161764 | -385.895826 | -385.888675 | -385.887731 | -385.927351 | 29.08 | O=C1C2CC2C2CCC12 | O=C1C2CCC2C2CC12 | false | CC1C2CCC2C2CC12 | O=C1C2CCC2C2CC12 | 122.167 | 32.818 | 1.2314 | 1 | 0 |
50,896 | 5.08499 | 0.64223 | 0.60504 | 3.3941 | 74.25 | -0.2527 | -0.0301 | 0.2226 | 1,766.3135 | 0.120888 | -437.886063 | -437.876097 | -437.875153 | -437.923348 | 33.868 | O=CCC(=O)NCC#C | C#CCNC(=O)CC=O | false | CCCCC(C)CCC | 125.127 | 32.5237 | -0.6752 | 2 | 1 | |
33,354 | 5.9672 | 0.6812 | 0.64329 | 5.7223 | 90.14 | -0.2646 | -0.0371 | 0.2275 | 1,676.8378 | 0.125542 | -363.614996 | -363.606811 | -363.605867 | -363.648732 | 29.712 | N#CC#CC1CCC=C1 | N#CC#CC1C=CCC1 | false | CCCCC1CCCC1 | C1=CCCC1 | 117.151 | 35.253 | 1.47958 | 1 | 0 |
35,845 | 3.22796 | 1.20068 | 0.91391 | 1.5118 | 83.86 | -0.2467 | 0.0152 | 0.2618 | 1,272.0078 | 0.159056 | -385.850891 | -385.842266 | -385.841322 | -385.884527 | 32.881 | C#CC1CCC=CCO1 | C#CC1CCC=CCO1 | true | CCC1CCCCCC1 | C1=CCOCCC1 | 122.167 | 36.947 | 1.3548 | 1 | 0 |
51,558 | 3.21538 | 1.03798 | 0.89516 | 3.0134 | 70.06 | -0.2403 | -0.0023 | 0.2379 | 1,299.3385 | 0.133938 | -458.938422 | -458.929719 | -458.928774 | -458.973302 | 30.67 | O=COC1CC11CCO1 | O=COC1CC12CCO2 | false | CCCC1CC12CCC2 | C1CC2(CC2)O1 | 128.127 | 28.854 | 0.0908 | 3 | 0 |
26,894 | 3.00319 | 1.22603 | 0.87852 | 5.4853 | 72.19 | -0.2166 | -0.0401 | 0.1765 | 1,219.5022 | 0.101318 | -470.071282 | -470.062458 | -470.061514 | -470.105202 | 31.817 | NC1=C(N)C=NC(=O)O1 | Nc1cnc(=O)oc1N | false | CC1CCC(C)C(C)C1 | O=c1nccco1 | 127.103 | 31.5978 | -0.8008 | 5 | 2 |
39,211 | 2.48063 | 2.00204 | 1.50992 | 2.4522 | 77.72 | -0.2355 | 0.0654 | 0.3009 | 952.9848 | 0.174639 | -403.102586 | -403.095653 | -403.094709 | -403.133486 | 29.243 | C1C2CC1C1NC1CO2 | C1C2CC1C1NC1CO2 | true | C1CC2CC2C2CC1C2 | C1C2CC1C1NC1CO2 | 125.171 | 33.1757 | 0.1356 | 2 | 1 |
131,176 | 3.24171 | 1.31491 | 0.99451 | 2.8679 | 65.16 | -0.2289 | -0.0116 | 0.2173 | 1,119.2883 | 0.102123 | -469.974044 | -469.966559 | -469.965615 | -470.006641 | 27.39 | OC1=C(NN=N1)C1CO1 | Oc1nn[nH]c1C1CO1 | false | CC1CCCC1C1CC1 | c1nn[nH]c1C1CO1 | 127.103 | 26.7405 | -0.4184 | 4 | 2 |
8,965 | 5.77026 | 0.91721 | 0.79908 | 2.5886 | 71 | -0.262 | -0.0629 | 0.1991 | 1,330.3629 | 0.103155 | -345.349817 | -345.340997 | -345.340052 | -345.383982 | 30.737 | O=C(CCC#C)C#C | C#CCCC(=O)C#C | false | CCCCC(C)CC | 106.124 | 31.907 | 0.6021 | 1 | 0 | |
67,692 | 2.33816 | 1.96971 | 1.50219 | 4.1883 | 68.24 | -0.2381 | -0.0128 | 0.2253 | 931.5768 | 0.124677 | -437.864937 | -437.857587 | -437.856643 | -437.896662 | 28.161 | CC12C3COC1C(=O)N23 | CC12C3OCC1N2C3=O | false | CC1C2CCC3C1C23C | O=C1C2OCC3C2N13 | 125.127 | 28.779 | -0.6317 | 2 | 0 |
66,343 | 2.92063 | 1.22791 | 1.15447 | 2.8472 | 78.03 | -0.2479 | -0.0416 | 0.2064 | 1,157.946 | 0.159381 | -423.054231 | -423.045808 | -423.044864 | -423.087208 | 32.593 | OC1(CCCC=C1)C=O | O=CC1(O)C=CCCC1 | false | CCC1(C)CCCCC1 | C1=CCCCC1 | 126.155 | 34.0048 | 0.6565 | 2 | 1 |
1,684 | 4.50558 | 1.82152 | 1.45995 | 4.4441 | 49.68 | -0.255 | 0.0168 | 0.2719 | 809.7984 | 0.113943 | -398.876124 | -398.868677 | -398.867733 | -398.907888 | 26.524 | [NH3+]C(CO)C([O-])=O | [NH3+]C(CO)C(=O)[O-] | false | CCC(C)C(C)C | 105.093 | 18.7689 | -3.6609 | 3 | 2 | |
92,085 | 2.55758 | 1.54428 | 1.2735 | 2.8243 | 77.01 | -0.2532 | 0.0775 | 0.3307 | 1,091.3237 | 0.184255 | -424.232394 | -424.224179 | -424.223235 | -424.264669 | 33.052 | CC1CC2OC2CC1O | CC1CC2OC2CC1O | true | CC1CC2CC2CC1C | C1CCC2OC2C1 | 128.171 | 33.0658 | 0.5446 | 2 | 1 |
58,222 | 2.67746 | 1.05351 | 0.82537 | 3.0689 | 76.22 | -0.2513 | -0.0477 | 0.2036 | 1,423.4766 | 0.179635 | -461.374413 | -461.364136 | -461.363192 | -461.409748 | 38.117 | CC(O)C(C)C(O)C=O | CC(O)C(C)C(O)C=O | true | CCC(C)C(C)C(C)C | 132.159 | 32.9156 | -0.4369 | 3 | 2 | |
45,082 | 2.88719 | 1.84274 | 1.31022 | 3.5112 | 70 | -0.2553 | 0.0018 | 0.2571 | 951.4607 | 0.126024 | -437.859335 | -437.85248 | -437.851536 | -437.890696 | 27.256 | N=C1OC2CC2C2OC12 | N=C1OC2CC2C2OC12 | true | CC1CC2CC2C2CC12 | N=C1OC2CC2C2OC12 | 125.127 | 29.3677 | 0.14977 | 3 | 1 |
36,855 | 4.41318 | 0.92916 | 0.85309 | 2.3821 | 75.21 | -0.2516 | 0.0731 | 0.3247 | 1,375.4271 | 0.158363 | -422.964427 | -422.956072 | -422.955128 | -422.998467 | 31.178 | C(C1CO1)C12CCC1O2 | C1OC1CC12CCC1O2 | false | C1CC1CC12CCC1C2 | C1OC1CC12CCC1O2 | 126.155 | 31.195 | 0.7067 | 2 | 0 |
40,230 | 2.14819 | 2.01178 | 1.27733 | 3.1114 | 74.42 | -0.2551 | 0.0582 | 0.3132 | 1,034.6746 | 0.159468 | -422.995032 | -422.987094 | -422.98615 | -423.027766 | 30.825 | C1OC11CCCC11CO1 | C1CC2(CO2)C2(C1)CO2 | false | C1CC2(CC2)C2(C1)CC2 | C1CC2(CO2)C2(C1)CO2 | 126.155 | 31.217 | 0.7083 | 2 | 0 |
53,845 | 3.76529 | 0.9594 | 0.8039 | 9.1244 | 71.28 | -0.2288 | -0.0335 | 0.1953 | 1,391.4125 | 0.136082 | -455.172789 | -455.16396 | -455.163016 | -455.207165 | 32.198 | [O-]C(=O)C(=[NH2+])NC1CC1 | [NH2+]=C(NC1CC1)C(=O)[O-] | false | CC(C)C(C)CC1CC1 | C1CC1 | 128.131 | 28.0971 | -3.3541 | 2 | 2 |
47,004 | 2.76338 | 1.77515 | 1.43942 | 3.7261 | 67.24 | -0.2642 | 0.0112 | 0.2754 | 935.4593 | 0.139012 | -459.007858 | -459.000902 | -458.999958 | -459.03944 | 27.003 | O=C1OCC2CC1CO2 | O=C1OCC2CC1CO2 | true | CC1CCC2CCC1C2 | O=C1OCC2CC1CO2 | 128.127 | 28.806 | -0.0517 | 3 | 0 |
65,756 | 2.61107 | 1.24238 | 1.10862 | 4.0824 | 67.05 | -0.275 | -0.0044 | 0.2706 | 1,145.7154 | 0.122386 | -475.038079 | -475.02929 | -475.028346 | -475.071921 | 31.286 | CC1(COC1=N)OC=O | CC1(OC=O)COC1=N | false | CCCC1(C)CCC1C | N=C1CCO1 | 129.115 | 29.2327 | -0.07443 | 4 | 1 |
102,552 | 1.98121 | 1.30438 | 1.01295 | 2.4624 | 81.9 | -0.2453 | 0.0814 | 0.3267 | 1,348.3166 | 0.202458 | -425.402678 | -425.391873 | -425.390929 | -425.438613 | 39.172 | CCC(OC)C1(C)CO1 | CCC(OC)C1(C)CO1 | true | CCC(CC)C1(C)CC1 | C1CO1 | 130.187 | 35.445 | 1.2003 | 2 | 0 |
87,891 | 3.72274 | 1.08774 | 0.99188 | 1.4828 | 80.89 | -0.227 | 0.0321 | 0.2592 | 1,296.886 | 0.170254 | -403.166929 | -403.157903 | -403.156959 | -403.200794 | 33.75 | CC1CC11CN=C(C)O1 | CC1=NCC2(CC2C)O1 | false | CC1CCC2(C1)CC2C | C1=NCC2(CC2)O1 | 125.171 | 35.573 | 1.2136 | 2 | 0 |
117,146 | 2.51876 | 0.9062 | 0.82231 | 3.7391 | 74.17 | -0.2414 | -0.0359 | 0.2055 | 1,503.1671 | 0.154667 | -460.173093 | -460.162205 | -460.161261 | -460.211097 | 36.153 | COCC(=O)C(C)C=O | COCC(=O)C(C)C=O | true | CCCC(C)C(C)CC | 130.143 | 32.111 | 0.0369 | 3 | 0 | |
95,967 | 2.56941 | 1.57476 | 1.18285 | 4.0471 | 70.83 | -0.2392 | 0.0595 | 0.2988 | 1,082.0824 | 0.159385 | -460.137187 | -460.128692 | -460.127748 | -460.170875 | 31.538 | OC1CCOC11COC1 | OC1CCOC12COC2 | false | CC1CCCC12CCC2 | C1COC2(C1)COC2 | 130.143 | 30.1258 | -0.4634 | 3 | 1 |
125,685 | 3.05594 | 1.31658 | 0.99049 | 1.4406 | 75.1 | -0.2311 | -0.0069 | 0.2242 | 1,185.8799 | 0.138599 | -414.173924 | -414.165742 | -414.164798 | -414.20755 | 29.597 | CC1=NNN=C1C1CN1 | Cc1n[nH]nc1C1CN1 | false | CC1CCCC1C1CC1 | c1n[nH]nc1C1CN1 | 124.147 | 31.8634 | -0.24258 | 3 | 2 |
549 | 19.04993 | 1.28796 | 1.24432 | 0.0023 | 54.79 | -0.2512 | 0.0848 | 0.336 | 963.7244 | 0.141011 | -308.741915 | -308.733932 | -308.732988 | -308.774251 | 25.869 | COCCOC | COCCOC | true | CCCCCC | 90.122 | 23.752 | 0.2792 | 2 | 0 | |
82,824 | 2.26944 | 1.95231 | 1.46155 | 1.5091 | 84.79 | -0.1991 | 0.0844 | 0.2835 | 1,029.8543 | 0.195296 | -367.160726 | -367.152622 | -367.151678 | -367.192636 | 33.07 | CC1N2CC3CC1(C)C23 | CC1N2CC3CC1(C)C32 | false | CC1C2CC3CC1(C)C32 | C1C2CN3CC1C23 | 123.199 | 36.17 | 1.0989 | 1 | 0 |
2,690 | 16.65765 | 0.84381 | 0.81949 | 2.8736 | 69.95 | -0.2451 | 0.0279 | 0.273 | 1,428.98 | 0.157851 | -326.977685 | -326.968614 | -326.967669 | -327.012319 | 30.143 | CCCOC=NC | CCCOC=NC | true | CCCCCCC | 101.149 | 30.659 | 1.0711 | 2 | 0 | |
31,759 | 4.47593 | 0.89914 | 0.76033 | 1.9439 | 67.25 | -0.2437 | -0.0033 | 0.2404 | 1,427.451 | 0.12391 | -475.04181 | -475.032851 | -475.031907 | -475.076713 | 31.142 | OCC1=COC(CO)=N1 | OCc1coc(CO)n1 | false | CCC1CCC(CC)C1 | c1cocn1 | 129.115 | 28.3486 | -0.3408 | 4 | 2 |
81,718 | 3.22376 | 1.31104 | 1.03613 | 4.9569 | 73.02 | -0.2622 | -0.046 | 0.2162 | 1,127.0312 | 0.11192 | -416.790018 | -416.781797 | -416.780852 | -416.822987 | 29.963 | CC1C2NC2(C#N)C1=O | CC1C(=O)C2(C#N)NC12 | false | CCC12CC1C(C)C2C | O=C1CC2NC12 | 122.127 | 29.4387 | -0.56062 | 3 | 1 |
53,958 | 2.45629 | 1.26454 | 1.17885 | 4.6691 | 70.79 | -0.2463 | 0.0154 | 0.2617 | 1,158.3485 | 0.159147 | -456.346849 | -456.337513 | -456.336568 | -456.381114 | 34.996 | CC([NH3+])(C1CN1)C([O-])=O | CC([NH3+])(C(=O)[O-])C1CN1 | false | CC(C)C(C)(C)C1CC1 | C1CN1 | 130.147 | 28.0908 | -3.2913 | 3 | 2 |
38,290 | 3.71875 | 1.67513 | 1.64324 | 2.1627 | 76.62 | -0.228 | 0.0849 | 0.3129 | 896.8148 | 0.16296 | -385.799959 | -385.794109 | -385.793165 | -385.829735 | 26.327 | C1C2CC1C1C3OC1C23 | C1C2CC1C1C3OC1C23 | true | C1C2CC1C1C3CC1C23 | C1C2CC1C1C3OC1C23 | 122.167 | 31.855 | 1.0396 | 1 | 0 |
67,326 | 3.26207 | 1.29812 | 1.0975 | 3.1281 | 81.05 | -0.2398 | -0.0217 | 0.2181 | 1,145.2406 | 0.158373 | -385.828981 | -385.820943 | -385.819998 | -385.861651 | 31.034 | CC12C3CC1C3C2C=O | CC12C(C=O)C3C1CC32 | false | CCC1C2C3CC2C13C | C1C2C3CC2C13 | 122.167 | 32.748 | 1.0873 | 1 | 0 |
60,652 | 2.91222 | 1.11614 | 0.86414 | 4.002 | 75.74 | -0.2551 | 0.0196 | 0.2747 | 1,348.5211 | 0.170657 | -440.310289 | -440.300732 | -440.299788 | -440.345296 | 35.311 | NC(=O)C(O)C1CCC1 | NC(=O)C(O)C1CCC1 | true | CC(C)C(C)C1CCC1 | C1CCC1 | 129.159 | 32.5422 | -0.3673 | 2 | 2 |
68,329 | 3.48656 | 0.97114 | 0.87487 | 2.9241 | 77.46 | -0.2454 | -0.0203 | 0.2251 | 1,362.2504 | 0.156791 | -422.973733 | -422.964884 | -422.96394 | -423.008022 | 32.713 | CC12CC(O1)C2CC=O | CC12CC(O1)C2CC=O | true | CCCC1C2CC1(C)C2 | C1C2CC1O2 | 126.155 | 32.066 | 0.7528 | 2 | 0 |
52,581 | 2.09807 | 1.05469 | 0.73065 | 1.691 | 86.73 | -0.2468 | 0.0325 | 0.2793 | 1,566.5134 | 0.154887 | -385.832995 | -385.821928 | -385.820984 | -385.870774 | 38.837 | CC#CC(C#C)C(C)O | C#CC(C#CC)C(C)O | false | CCCC(CC)C(C)C | 122.167 | 37.4538 | 0.6399 | 1 | 1 | |
111,231 | 3.45746 | 1.27825 | 1.1759 | 2.7199 | 70.93 | -0.2451 | 0.0176 | 0.2627 | 1,090.8931 | 0.149815 | -439.066199 | -439.058619 | -439.057675 | -439.098428 | 29.447 | OCC1C2CC1N=CO2 | OCC1C2CC1OC=N2 | false | CCC1C2CCCC1C2 | C1=NC2CC(C2)O1 | 127.143 | 32.3458 | -0.2057 | 3 | 1 |
13,173 | 2.95642 | 1.85092 | 1.43205 | 2.6401 | 64.03 | -0.2624 | 0.0264 | 0.2888 | 908.8842 | 0.13157 | -379.905476 | -379.897481 | -379.896536 | -379.938329 | 28.457 | NC(C#N)C1CCO1 | N#CC(N)C1CCO1 | false | CCC(C)C1CCC1 | C1COC1 | 112.132 | 27.9454 | -0.37382 | 3 | 1 |
37,583 | 3.41248 | 1.934 | 1.9217 | 0.2817 | 80.55 | -0.2271 | 0.0232 | 0.2503 | 835.5011 | 0.164641 | -348.766208 | -348.760626 | -348.759682 | -348.795624 | 25.745 | C1C2C3C2C2C=CC3C12 | C1=CC2C3CC4C(C13)C24 | false | C1CC2C3CC4C(C13)C24 | C1=CC2C3CC4C(C13)C24 | 118.179 | 34.697 | 1.6843 | 0 | 0 |
8,568 | 4.17386 | 2.0238 | 1.71732 | 3.706 | 64.01 | -0.215 | 0.0243 | 0.2393 | 780.8963 | 0.133633 | -379.920472 | -379.914141 | -379.913197 | -379.950918 | 25.244 | O=C1CN2CC(C2)N1 | O=C1CN2CC(C2)N1 | true | CC1CC2CC(C1)C2 | O=C1CN2CC(C2)N1 | 112.132 | 28.3707 | -1.1996 | 2 | 1 |
106,675 | 2.75252 | 1.21229 | 1.01608 | 1.6571 | 79.34 | -0.2402 | 0.0706 | 0.3108 | 1,282.2207 | 0.17965 | -424.202915 | -424.192964 | -424.19202 | -424.237595 | 37.002 | CCC12CC(O)C1(C)O2 | CCC12CC(O)C1(C)O2 | true | CCC12CC(C)C1(C)C2 | C1CC2OC12 | 128.171 | 33.1358 | 0.6887 | 2 | 1 |
58,556 | 2.12494 | 1.31651 | 1.12135 | 0.0912 | 94.94 | -0.2718 | 0.0747 | 0.3466 | 1,330.6237 | 0.250778 | -353.560713 | -353.549913 | -353.548969 | -353.59537 | 42.167 | CC(C)C1(C)CCC1C | CC(C)C1(C)CCC1C | true | CC(C)C1(C)CCC1C | C1CCC1 | 126.243 | 41.343 | 3.0786 | 0 | 0 |
5,901 | 3.16122 | 1.15743 | 1.05321 | 2.7734 | 77.97 | -0.2411 | -0.0237 | 0.2174 | 1,231.1766 | 0.149431 | -347.799571 | -347.789333 | -347.788389 | -347.83629 | 34.754 | CC#CC(C)(C)C=O | CC#CC(C)(C)C=O | true | CCCC(C)(C)CC | 110.156 | 33.295 | 1.2348 | 1 | 0 | |
102,397 | 1.8363 | 1.44633 | 1.07222 | 5.9748 | 67.89 | -0.2732 | 0.0223 | 0.2954 | 1,193.2785 | 0.145746 | -476.210346 | -476.199925 | -476.198981 | -476.245921 | 36.762 | OCC(CO)(CO)C#N | N#CC(CO)(CO)CO | false | CCC(CC)(CC)CC | 131.131 | 29.3034 | -1.52672 | 4 | 3 | |
133,345 | 3.23181 | 1.41336 | 0.98352 | 6.7551 | 62.03 | -0.2504 | -0.0705 | 0.1798 | 1,061.1257 | 0.076463 | -513.915506 | -513.90802 | -513.907075 | -513.947486 | 28.041 | NC1=CC(=O)ON=C1F | Nc1cc(=O)onc1F | false | CC1CCC(C)C(C)C1 | O=c1cccno1 | 130.078 | 27.1434 | -0.2439 | 4 | 1 |
83,238 | 2.71882 | 1.34296 | 1.17127 | 1.8055 | 84.78 | -0.2224 | 0.0147 | 0.2371 | 1,172.172 | 0.183743 | -387.095032 | -387.08649 | -387.085546 | -387.127862 | 33.811 | CC1=CC2C(O)C2CC1 | CC1=CC2C(O)C2CC1 | true | CC1CCC2C(C)C2C1 | C1=CC2CC2CC1 | 124.183 | 35.9778 | 1.3334 | 1 | 1 |
131,891 | 2.7957 | 1.60509 | 1.02608 | 3.9218 | 68.74 | -0.2512 | -0.0742 | 0.177 | 1,069.5648 | 0.100369 | -473.779586 | -473.7718 | -473.770856 | -473.812728 | 27.726 | CC1=C(C=CO1)N(=O)=O | Cc1occc1[N+](=O)[O-] | false | CC(C)C1CCCC1C | c1ccoc1 | 127.099 | 30.0994 | 1.49622 | 3 | 0 |
14,269 | 3.04499 | 2.71077 | 1.87469 | 2.2282 | 68.14 | -0.2408 | 0.034 | 0.2748 | 757.7207 | 0.145351 | -363.860219 | -363.854006 | -363.853061 | -363.890251 | 25.13 | C1C2CC1OC=NC2 | C1=NCC2CC(C2)O1 | false | C1CCC2CC(C1)C2 | C1=NCC2CC(C2)O1 | 111.144 | 30.956 | 0.8235 | 2 | 0 |
120,673 | 4.48853 | 0.74735 | 0.70186 | 0.9139 | 79.93 | -0.2564 | 0.0755 | 0.3318 | 1,662.9883 | 0.181235 | -424.193521 | -424.183959 | -424.183014 | -424.228709 | 34.998 | OCCC1OC11CCC1 | OCCC1OC12CCC2 | false | CCCC1CC12CCC2 | C1CC2(C1)CO2 | 128.171 | 33.1578 | 0.6903 | 2 | 1 |
4,584 | 5.89562 | 1.57764 | 1.24766 | 1.9724 | 70.54 | -0.1916 | -0.0304 | 0.1612 | 915.9922 | 0.110257 | -374.959663 | -374.952781 | -374.951837 | -374.9903 | 26.86 | NC1=CN=C(N)C=N1 | Nc1cnc(N)cn1 | false | CC1CCC(C)CC1 | c1cnccn1 | 110.12 | 30.8568 | -0.359 | 4 | 2 |
18,525 | 5.50356 | 1.14049 | 1.07788 | 1.696 | 71.95 | -0.2325 | 0.0748 | 0.3073 | 1,167.3773 | 0.165322 | -365.006444 | -364.998367 | -364.997423 | -365.039461 | 29.699 | CCOC1CN2CC12 | CCOC1CN2CC12 | true | CCCC1CC2CC12 | C1CN2CC12 | 113.16 | 30.775 | 0.0893 | 2 | 0 |
107,705 | 3.26897 | 1.29728 | 1.10292 | 1.4174 | 79.26 | -0.2312 | 0.062 | 0.2932 | 1,189.058 | 0.169461 | -403.04849 | -403.039823 | -403.038879 | -403.081631 | 33.395 | CCC12NC3(C)C1OC23 | CCC12NC3(C)C1OC32 | false | CCC12CC3(C)C1CC32 | N1C2C3OC2C13 | 125.171 | 33.2237 | 0.2781 | 2 | 1 |
106,626 | 2.30986 | 1.62292 | 1.20061 | 1.3323 | 77.43 | -0.2504 | 0.0784 | 0.3288 | 1,129.9648 | 0.183244 | -424.214774 | -424.206284 | -424.20534 | -424.247604 | 33.653 | CCC12CCC(O1)C2O | CCC12CCC(O1)C2O | true | CCC12CCC(C1)C2C | C1CC2CC1O2 | 128.171 | 33.1358 | 0.6887 | 2 | 1 |
30,806 | 2.43001 | 1.32687 | 0.90981 | 1.865 | 69.68 | -0.2152 | -0.0008 | 0.2144 | 1,257.7912 | 0.123467 | -475.06006 | -475.051 | -475.050056 | -475.094429 | 32.102 | CC1=NC(O)=C(CO)O1 | Cc1nc(O)c(CO)o1 | false | CCC1CC(C)CC1C | c1cocn1 | 129.115 | 28.8276 | 0.18092 | 4 | 2 |
128,205 | 2.53632 | 1.33752 | 0.88781 | 3.1285 | 81.22 | -0.1809 | 0.0508 | 0.2317 | 1,312.6063 | 0.160612 | -415.400907 | -415.391281 | -415.390337 | -415.435363 | 34.99 | CNC1=CC(N)=NN1C | CNc1cc(N)nn1C | false | CCC1CC(C)CC1C | c1cn[nH]c1 | 126.163 | 37.1671 | 0.044 | 4 | 2 |
14,390 | 4.07337 | 1.89369 | 1.60078 | 1.3819 | 74.77 | -0.2128 | 0.0641 | 0.2769 | 878.42 | 0.165171 | -327.831774 | -327.824293 | -327.823349 | -327.862863 | 30.189 | CC1(C)C2C3CC3N12 | CC1(C)C2C3CC3N21 | false | CC1(C)C2C3CC3C21 | C1C2C1N1CC21 | 109.172 | 31.601 | 0.8513 | 1 | 0 |
130,246 | 5.96811 | 0.99484 | 0.90441 | 2.0435 | 65.51 | -0.2421 | -0.0266 | 0.2154 | 1,233.219 | 0.101866 | -469.981486 | -469.97392 | -469.972975 | -470.01417 | 27.663 | NC1=NOC(=N1)C1CO1 | Nc1noc(C2CO2)n1 | false | CC1CCC(C2CC2)C1 | c1noc(C2CO2)n1 | 127.103 | 27.4034 | -0.2769 | 5 | 1 |
125,225 | 5.18676 | 1.00079 | 0.88165 | 2.4847 | 80.76 | -0.2044 | 0.0303 | 0.2347 | 1,335.1945 | 0.149004 | -398.126029 | -398.117489 | -398.116544 | -398.160206 | 31.161 | CC1=CC(=NN1)N1CC1 | Cc1cc(N2CC2)n[nH]1 | false | CC1CCC(C2CC2)C1 | c1cc(N2CC2)n[nH]1 | 123.159 | 35.5377 | 0.53812 | 2 | 1 |
58,235 | 2.15908 | 1.32951 | 1.16075 | 2.2453 | 81.04 | -0.2472 | 0.0583 | 0.3055 | 1,238.4248 | 0.203593 | -425.416863 | -425.406559 | -425.405615 | -425.451367 | 39.92 | CC(O)C(C)C1(O)CC1 | CC(O)C(C)C1(O)CC1 | true | CC(C)C(C)C1(C)CC1 | C1CC1 | 130.187 | 35.0286 | 0.5282 | 2 | 2 |
10,455 | 3.00473 | 1.65953 | 1.20807 | 3.2869 | 70.04 | -0.2549 | 0.0164 | 0.2713 | 998.6865 | 0.116412 | -362.604036 | -362.595819 | -362.594875 | -362.637056 | 29.779 | N=COC1(CC1)C#C | C#CC1(OC=N)CC1 | false | CCCC1(CC)CC1 | C1CC1 | 109.128 | 30.6667 | 0.77587 | 2 | 1 |
109,416 | 2.29081 | 1.55811 | 1.085 | 2.9644 | 69.87 | -0.2284 | -0.034 | 0.1944 | 1,144.8942 | 0.132546 | -458.922585 | -458.913464 | -458.91252 | -458.956759 | 32.43 | COC1C(=O)C2OC12C | COC1C(=O)C2OC12C | true | CCC1C(C)C2CC12C | O=C1CC2OC12 | 128.127 | 29.082 | -0.2584 | 3 | 0 |
51,950 | 3.42118 | 0.75105 | 0.65811 | 2.9366 | 71.04 | -0.2541 | -0.0394 | 0.2147 | 1,643.9685 | 0.132387 | -458.961225 | -458.951743 | -458.950799 | -458.997611 | 32.208 | O=CCCC(=O)C1CO1 | O=CCCC(=O)C1CO1 | true | CCCCC(C)C1CC1 | C1CO1 | 128.127 | 30.045 | -0.0666 | 3 | 0 |
48,894 | 3.71303 | 1.42163 | 1.36252 | 4.1497 | 72.46 | -0.2499 | -0.0312 | 0.2188 | 982.8048 | 0.13677 | -421.787744 | -421.78091 | -421.779966 | -421.819126 | 27.311 | O=CC12CC3CC1C3O2 | O=CC12CC3CC1C3O2 | true | CCC12CC3CC1C3C2 | C1C2CC3C1OC23 | 124.139 | 29.882 | 0.3627 | 2 | 0 |
110,075 | 2.0458 | 1.38399 | 1.05434 | 5.6403 | 74.85 | -0.271 | -0.0175 | 0.2535 | 1,208.0062 | 0.134376 | -418.012653 | -418.003315 | -418.00237 | -418.047361 | 32.549 | CCC1C(C#N)N1C=O | CCC1C(C#N)N1C=O | true | CCC1C(CC)C1CC | C1CN1 | 124.143 | 31.383 | 0.12918 | 2 | 0 |
80,568 | 2.32563 | 1.55448 | 1.25168 | 0.9811 | 78.81 | -0.2388 | 0.0894 | 0.3282 | 1,141.6011 | 0.180596 | -424.224018 | -424.214585 | -424.21364 | -424.257924 | 35.395 | CC1C2OC(C)OC12C | CC1OC2C(C)C2(C)O1 | false | CC1CC2C(C)C2(C)C1 | C1OC2CC2O1 | 128.171 | 32.989 | 1.1562 | 2 | 0 |
12,457 | 3.73685 | 1.99019 | 1.3744 | 4.0952 | 64.44 | -0.2244 | 0.0055 | 0.23 | 864.3194 | 0.121641 | -399.846611 | -399.839822 | -399.838878 | -399.877769 | 25.586 | O=C1NC=CCCO1 | O=C1NC=CCCO1 | true | CC1CCCCCC1 | O=C1NC=CCCO1 | 113.116 | 28.2407 | 0.63 | 2 | 1 |
25,995 | 4.68955 | 0.96218 | 0.92469 | 3.5262 | 75.76 | -0.2163 | 0.0324 | 0.2486 | 1,307.9856 | 0.136506 | -418.047104 | -418.038549 | -418.037605 | -418.081588 | 31.417 | CC(=N)OC1=CNC=C1 | CC(=N)Oc1cc[nH]c1 | false | CC(C)CC1CCCC1 | c1cc[nH]c1 | 124.143 | 34.8214 | 1.39067 | 2 | 2 |
128,465 | 3.77391 | 0.95109 | 0.9026 | 3.0367 | 78.07 | -0.2363 | 0.0251 | 0.2614 | 1,371.7706 | 0.159701 | -419.216492 | -419.207266 | -419.206321 | -419.251947 | 32.972 | COC(C)C1=CNN=C1 | COC(C)c1cn[nH]c1 | false | CCC(C)C1CCCC1 | c1cn[nH]c1 | 126.159 | 34.0117 | 1.1171 | 2 | 1 |
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