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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
90,761 | 2.65059 | 1.71729 | 1.39938 | 5.3714 | 64.13 | -0.253 | 0.0329 | 0.2858 | 950.5157 | 0.126112 | -475.039477 | -475.032047 | -475.031103 | -475.07183 | 27.853 | OC1CN2C1COC2=O | O=C1OCC2C(O)CN12 | false | CC1CC2C(C)CCC12 | O=C1OCC2CCN12 | 129.115 | 27.8488 | -0.8183 | 3 | 1 |
81,633 | 5.24919 | 0.82337 | 0.80503 | 3.5837 | 73.82 | -0.2329 | -0.0226 | 0.2103 | 1,422.4746 | 0.145833 | -439.000713 | -438.992196 | -438.991252 | -439.034644 | 31.675 | OC1C2CC1N2CC=O | O=CCN1C2CC1C2O | false | CCCC1C2CC1C2C | C1C2CC1N2 | 127.143 | 30.9698 | -0.9973 | 3 | 1 |
34,751 | 2.88464 | 1.70246 | 1.51885 | 4.2803 | 74.28 | -0.2477 | 0.0092 | 0.2569 | 926.6692 | 0.139089 | -380.847132 | -380.84031 | -380.839366 | -380.878275 | 27.262 | N#CC1C2CCC3C2N13 | N#CC1C2CCC3C2N13 | true | CCC1C2CCC3C1C23 | C1CC2C3C1CN23 | 120.155 | 31.54 | 0.35498 | 2 | 0 |
71,061 | 2.35603 | 1.71072 | 1.53262 | 1.0114 | 90.25 | -0.2023 | -0.0265 | 0.1758 | 1,037.7257 | 0.181877 | -349.867072 | -349.858624 | -349.857679 | -349.89933 | 33.652 | CC12CC3=CCC1C23C | CC12CC3=CCC1C32C | false | CC12CC3CCC1C32C | C1=C2CC3C(C1)C23 | 120.195 | 37.021 | 2.3626 | 0 | 0 |
4,750 | 7.24366 | 1.34436 | 1.13392 | 2.8455 | 58.67 | -0.2435 | -0.0806 | 0.163 | 937.7311 | 0.072361 | -434.572854 | -434.566354 | -434.56541 | -434.603695 | 23.308 | OC1=COC(C=O)=N1 | O=Cc1nc(O)co1 | false | CCC1CCC(C)C1 | c1cocn1 | 113.072 | 23.5553 | 0.1927 | 4 | 1 |
494 | 9.90773 | 2.00413 | 1.75551 | 3.3728 | 45.57 | -0.2899 | -0.0071 | 0.2828 | 646.0972 | 0.07256 | -301.345683 | -301.339414 | -301.33847 | -301.376371 | 20.023 | N=COCC#N | N#CCOC=N | false | CCCCCC | 84.078 | 20.3487 | 0.13365 | 3 | 1 | |
73,444 | 2.19871 | 1.85586 | 1.52711 | 1.018 | 81.54 | -0.2363 | 0.0777 | 0.314 | 1,016.0818 | 0.183553 | -387.077644 | -387.069433 | -387.068489 | -387.109629 | 33.289 | CC12C3CC1CCC23O | CC12C3CCC1(O)C2C3 | false | CC12CCC3CC1C32C | C1CC2C3CC1C23 | 124.183 | 33.8878 | 1.1673 | 1 | 1 |
84,459 | 3.9842 | 1.21229 | 1.07086 | 1.647 | 84.73 | -0.2253 | 0.0031 | 0.2283 | 1,165.3907 | 0.146816 | -364.758151 | -364.749898 | -364.748954 | -364.790523 | 32.564 | CC1C=CC2(CN12)C#C | C#CC12C=CC(C)N1C2 | false | CCC12CCC(C)C1C2 | C1=CC2CN2C1 | 119.167 | 36.872 | 0.6323 | 1 | 0 |
110,343 | 2.91834 | 1.24785 | 1.08785 | 2.938 | 69.58 | -0.2397 | -0.0165 | 0.2232 | 1,159.9069 | 0.133897 | -458.927775 | -458.918887 | -458.917943 | -458.961925 | 32.026 | COC1C2C1C(=O)C2O | COC1C2C(=O)C(O)C12 | false | CCC1C2C(C)C(C)C12 | O=C1CC2CC12 | 128.127 | 28.7908 | -0.809 | 3 | 1 |
71,422 | 4.9276 | 1.15395 | 1.07007 | 1.5326 | 78.42 | -0.2291 | 0.0492 | 0.2783 | 1,145.8577 | 0.134332 | -384.590931 | -384.583055 | -384.582111 | -384.623021 | 30.983 | CC12OC3C1C2C3C#C | C#CC1C2OC3(C)C1C23 | false | CCC1C2CC3(C)C1C23 | C1C2OC3C1C23 | 120.151 | 32.581 | 0.6529 | 1 | 0 |
19,162 | 3.80021 | 1.53315 | 1.2835 | 1.0947 | 71.21 | -0.2232 | 0.0685 | 0.2917 | 1,001.5534 | 0.164714 | -365.003407 | -364.99508 | -364.994136 | -365.036047 | 31.624 | OCC1(CC1)N1CC1 | OCC1(N2CC2)CC1 | false | CCC1(C2CC2)CC1 | C1CC1N1CC1 | 113.16 | 30.6238 | -0.1731 | 2 | 1 |
11,654 | 2.95902 | 2.00386 | 1.51627 | 2.3464 | 65.81 | -0.2499 | -0.041 | 0.2089 | 874.0185 | 0.12848 | -383.676038 | -383.668373 | -383.667429 | -383.708591 | 27.936 | CC1C2CC1(O2)C=O | CC1C2CC1(C=O)O2 | false | CCC12CC(C1)C2C | C1C2CC1O2 | 112.128 | 27.449 | 0.3627 | 2 | 0 |
53,891 | 4.56286 | 0.76052 | 0.65505 | 3.1841 | 60.29 | -0.262 | -0.0581 | 0.2039 | 1,575.2791 | 0.097651 | -511.019565 | -511.009943 | -511.008999 | -511.05661 | 31.763 | NC(=O)C(=O)OCC=O | NC(=O)C(=O)OCC=O | true | CCCCC(C)C(C)C | 131.087 | 26.2174 | -1.7862 | 4 | 1 | |
65,993 | 2.49024 | 1.37999 | 1.29613 | 2.4721 | 71.92 | -0.2441 | -0.0266 | 0.2175 | 1,087.5101 | 0.145883 | -439.053654 | -439.044707 | -439.043762 | -439.087764 | 32.532 | CC1(NCC1=O)C1CO1 | CC1(C2CO2)NCC1=O | false | CC1CCC1(C)C1CC1 | O=C1CNC1C1CO1 | 127.143 | 31.1547 | -0.6838 | 3 | 1 |
79,624 | 2.14741 | 1.89484 | 1.56555 | 1.9412 | 77.36 | -0.2176 | 0.055 | 0.2726 | 986.9197 | 0.172391 | -403.091724 | -403.083749 | -403.082805 | -403.123636 | 32.272 | CC1C2C(O)C3CC3N12 | CC1C2C(O)C3CC3N12 | true | CC1C2CC2C2C(C)C12 | C1C2CC2N2CC12 | 125.171 | 32.9908 | -0.1779 | 2 | 1 |
19,013 | 4.52468 | 1.86141 | 1.64338 | 2.1657 | 70.3 | -0.2253 | 0.0754 | 0.3008 | 841.0388 | 0.155385 | -347.750031 | -347.743582 | -347.742638 | -347.780379 | 26.261 | CC1CC2C3OC2C13 | CC1CC2C3OC2C13 | true | CC1CC2C3CC2C13 | C1CC2C3OC2C13 | 110.156 | 29.422 | 1.0396 | 1 | 0 |
76,878 | 2.40654 | 1.90201 | 1.60009 | 1.6609 | 73.69 | -0.2446 | 0.0039 | 0.2485 | 932.32 | 0.162188 | -423.029045 | -423.021793 | -423.020849 | -423.060291 | 30.289 | OC1C2CC(C=C2)C1O | OC1C2C=CC(C2)C1O | false | CC1C2CCC(C2)C1C | C1=CC2CCC1C2 | 126.155 | 32.7506 | -0.0859 | 2 | 2 |
65,052 | 2.31891 | 1.50993 | 1.24875 | 3.6672 | 72.5 | -0.2657 | 0.0036 | 0.2694 | 1,075.2421 | 0.134811 | -417.968812 | -417.960061 | -417.959117 | -418.002326 | 32.335 | CC1(CN1)C1(CO1)C#N | CC1(C2(C#N)CO2)CN1 | false | CCC1(C2(C)CC2)CC1 | C1NC1C1CO1 | 124.143 | 30.7037 | -0.35912 | 3 | 1 |
63,318 | 2.5433 | 1.60875 | 1.3079 | 5.121 | 71.79 | -0.2494 | 0.0035 | 0.2529 | 1,039.938 | 0.147371 | -439.11188 | -439.10368 | -439.102736 | -439.144237 | 31.884 | CC1(C)OC(=O)C2NC12 | CC1(C)OC(=O)C2NC21 | false | CC1CC(C)(C)C2CC12 | O=C1OCC2NC12 | 127.143 | 30.8827 | -0.3378 | 3 | 1 |
115,185 | 2.52711 | 1.36723 | 1.0721 | 1.8987 | 64.01 | -0.2636 | -0.0474 | 0.2162 | 1,131.5308 | 0.13491 | -496.104344 | -496.095673 | -496.094728 | -496.137954 | 31.98 | OCC1OCC(=O)C1O | O=C1COC(CO)C1O | false | CCC1CCC(C)C1C | O=C1CCOC1 | 132.115 | 27.8396 | -1.6925 | 4 | 2 |
88,569 | 3.38725 | 1.00045 | 0.95524 | 1.9742 | 86.88 | -0.2175 | 0.02 | 0.2375 | 1,355.9287 | 0.182667 | -387.080985 | -387.07193 | -387.070986 | -387.115748 | 33.425 | CC1CC1C1=CCOC1 | CC1CC1C1=CCOC1 | true | CC1CC1C1CCCC1 | C1=C(C2CC2)COC1 | 124.183 | 36.173 | 1.599 | 1 | 0 |
60,590 | 3.43764 | 1.02316 | 0.86997 | 2.4912 | 78.59 | -0.2445 | 0.0769 | 0.3214 | 1,384.2992 | 0.181726 | -424.184089 | -424.17476 | -424.173816 | -424.21914 | 33.806 | CC(C1CO1)C1CCO1 | CC(C1CCO1)C1CO1 | false | CC(C1CCC1)C1CC1 | C1CC(CC2CO2)O1 | 128.171 | 33.261 | 0.8102 | 2 | 0 |
105,659 | 2.02889 | 1.43786 | 1.22427 | 4.5408 | 68.96 | -0.2455 | 0.0049 | 0.2504 | 1,120.6642 | 0.135292 | -455.117411 | -455.108073 | -455.107129 | -455.151697 | 33.548 | NCC1(OCC1O)C#N | N#CC1(CN)OCC1O | false | CCC1(CC)CCC1C | C1COC1 | 128.131 | 29.3572 | -1.40142 | 4 | 2 |
39,508 | 2.13737 | 1.80778 | 1.27348 | 1.2751 | 81.49 | -0.2333 | 0.0674 | 0.3007 | 1,094.5043 | 0.197751 | -404.318008 | -404.309949 | -404.309005 | -404.350215 | 32.472 | C1CCC2NC2COC1 | C1CCC2NC2COC1 | true | C1CCCC2CC2CC1 | C1CCC2NC2COC1 | 127.187 | 35.3817 | 0.5273 | 2 | 1 |
63,947 | 2.70948 | 1.66158 | 1.48434 | 1.6789 | 76.21 | -0.25 | 0.0812 | 0.3312 | 1,012.3005 | 0.184044 | -424.244694 | -424.236726 | -424.235782 | -424.276577 | 32.34 | CC1(C)CC2COC1O2 | CC1(C)CC2COC1O2 | true | CC1(C)CC2CCC1C2 | C1CC2OCC1O2 | 128.171 | 33.011 | 1.1578 | 2 | 0 |
20,698 | 4.78358 | 1.42795 | 1.13386 | 4.5843 | 62.99 | -0.2518 | 0.0069 | 0.2588 | 1,021.72 | 0.120116 | -396.01197 | -396.003997 | -396.003053 | -396.045952 | 27.493 | CC1=NC(CO)=NN1 | Cc1nc(CO)n[nH]1 | false | CCC1CCC(C)C1 | c1nc[nH]n1 | 113.12 | 27.0425 | -0.39458 | 3 | 2 |
26,174 | 2.67964 | 1.32356 | 1.07614 | 2.2725 | 74.71 | -0.1948 | 0.0353 | 0.2301 | 1,180.6367 | 0.147117 | -439.091826 | -439.082957 | -439.082013 | -439.125504 | 33.032 | CN(C)C1=C(O)OC=C1 | CN(C)c1ccoc1O | false | CC(C)C1CCCC1C | c1ccoc1 | 127.143 | 34.6998 | 1.0512 | 3 | 1 |
132,819 | 2.40074 | 1.7856 | 1.02399 | 2.3612 | 56.23 | -0.2681 | -0.0351 | 0.233 | 991.8445 | 0.064748 | -545.946086 | -545.939474 | -545.93853 | -545.977385 | 24.654 | FC1=NC=CC(F)=C1F | Fc1ccnc(F)c1F | false | CC1CCCC(C)C1C | c1ccncc1 | 133.072 | 24.111 | 1.4989 | 1 | 0 |
28,365 | 3.24864 | 1.43281 | 1.0004 | 0.667 | 68.29 | -0.2438 | -0.0532 | 0.1906 | 1,104.9645 | 0.101103 | -473.903594 | -473.895848 | -473.894904 | -473.935961 | 28.575 | CC1=CN=C(O)OC1=O | Cc1cnc(O)oc1=O | false | CC1CCC(C)C(C)C1 | O=c1ccnco1 | 127.099 | 29.1748 | 0.04882 | 4 | 1 |
22,388 | 2.64846 | 1.52994 | 1.14079 | 1.1395 | 78.87 | -0.2272 | 0.0167 | 0.2439 | 1,108.9836 | 0.160026 | -419.134227 | -419.126081 | -419.125137 | -419.166576 | 32.166 | CC12CN(C1)CC2=NO | CC12CN(CC1=NO)C2 | false | CCC1CC2CC1(C)C2 | N=C1CN2CC1C2 | 126.159 | 33.7685 | 0.1521 | 3 | 1 |
65,326 | 3.81498 | 1.02536 | 0.92558 | 4.0972 | 77.59 | -0.265 | 0.0061 | 0.2711 | 1,279.3593 | 0.147556 | -398.086111 | -398.077242 | -398.076298 | -398.119744 | 32.853 | CC1(NC1C#N)C1CN1 | CC1(C2CN2)NC1C#N | false | CCC1CC1(C)C1CC1 | C1NC1C1CN1 | 123.159 | 32.7324 | -0.78772 | 3 | 2 |
103,807 | 2.59469 | 1.13818 | 1.02864 | 3.1124 | 83.91 | -0.2398 | 0.0152 | 0.255 | 1,331.2911 | 0.191247 | -404.368766 | -404.358084 | -404.35714 | -404.404693 | 38.435 | CCC1(C)CN1C(C)=O | CCC1(C)CN1C(C)=O | true | CCC1(C)CC1C(C)C | C1CN1 | 127.187 | 36.083 | 1.0172 | 1 | 0 |
36,099 | 3.27126 | 1.3185 | 1.11342 | 1.6202 | 80.02 | -0.2219 | 0.051 | 0.2729 | 1,129.1143 | 0.14644 | -364.686689 | -364.678627 | -364.677683 | -364.71939 | 31.877 | C#CCC12CN1C1CC21 | C#CCC12CN1C1CC12 | false | CCCC12CC1C1CC12 | C1C2C1N1CC21 | 119.167 | 34.782 | 0.4662 | 1 | 0 |
78,504 | 2.52719 | 1.57841 | 1.29498 | 2.0277 | 79.25 | -0.2134 | 0.074 | 0.2874 | 1,087.3114 | 0.170093 | -403.076838 | -403.068097 | -403.067153 | -403.109559 | 34.115 | CC1C2C3(O)CN1C23C | CC1C2C3(O)CN1C23C | true | CC1C2CC3(C)C1C23C | C1C2C3CN1C23 | 125.171 | 33.0128 | -0.1763 | 2 | 1 |
91,195 | 2.90974 | 1.57542 | 1.21815 | 1.8157 | 76.72 | -0.2458 | 0.0053 | 0.251 | 1,068.0553 | 0.160098 | -423.012331 | -423.00442 | -423.003476 | -423.04495 | 30.458 | CC1OC2C=CCOC12 | CC1OC2C=CCOC12 | true | CC1CC2CCCCC12 | C1=CC2OCC2OC1 | 126.155 | 33.215 | 0.7287 | 2 | 0 |
81,322 | 3.91217 | 1.13311 | 1.04779 | 1.6417 | 84.83 | -0.216 | -0.0231 | 0.193 | 1,169.92 | 0.135864 | -384.625739 | -384.617959 | -384.617015 | -384.657704 | 31.195 | OC1C2CC1C(=C2)C#C | C#CC1=CC2CC1C2O | false | CCC1CC2CC1C2C | C1=CC2CC1C2 | 120.151 | 34.5198 | 0.5566 | 1 | 1 |
73,341 | 2.35226 | 2.07934 | 1.6119 | 2.7242 | 72.78 | -0.2453 | 0.0084 | 0.2537 | 910.441 | 0.136728 | -417.968799 | -417.961423 | -417.960479 | -418.000306 | 29.068 | CC12OCC3C1N3C2=N | CC12OCC3C1N3C2=N | true | CC1C2C3CCC1(C)C32 | N=C1C2OCC3C2N13 | 124.143 | 31.4987 | -0.18103 | 2 | 1 |
61,332 | 6.07553 | 0.55767 | 0.52402 | 3.4192 | 87.48 | -0.2675 | -0.0626 | 0.2049 | 1,998.841 | 0.131891 | -384.638523 | -384.628118 | -384.627174 | -384.675813 | 35.479 | CC(CC#CC=O)C#C | C#CC(C)CC#CC=O | false | CCCCCC(C)CC | 120.151 | 36.454 | 0.8481 | 1 | 0 | |
113,362 | 2.6409 | 1.08446 | 0.92972 | 2.857 | 77.63 | -0.2436 | -0.0347 | 0.2089 | 1,353.3922 | 0.168632 | -440.262434 | -440.252505 | -440.251561 | -440.297648 | 35.923 | CCN1CC1(CO)C=O | CCN1CC1(C=O)CO | false | CCC1CC1(CC)CC | C1CN1 | 129.159 | 33.1278 | -0.7481 | 3 | 1 |
127,032 | 6.61298 | 0.79485 | 0.71684 | 2.5742 | 76.69 | -0.1993 | 0.046 | 0.2453 | 1,572.5579 | 0.148313 | -435.283124 | -435.273767 | -435.272822 | -435.317588 | 33.813 | CCOC1=NNC(N)=C1 | CCOc1cc(N)[nH]n1 | false | CCCC1CCC(C)C1 | c1cn[nH]c1 | 127.147 | 34.1691 | 0.3906 | 3 | 2 |
13,675 | 4.00032 | 1.28479 | 1.17803 | 3.4792 | 61.24 | -0.251 | -0.0002 | 0.2508 | 1,027.7776 | 0.117219 | -399.767244 | -399.759001 | -399.758057 | -399.800781 | 29.108 | OC1CC1OCC#N | N#CCOC1CC1O | false | CCCCC1CC1C | C1CC1 | 113.116 | 25.9768 | -0.34022 | 3 | 1 |
102,104 | 2.17787 | 1.10654 | 0.85091 | 2.922 | 83.4 | -0.2454 | -0.021 | 0.2243 | 1,464.3255 | 0.191779 | -404.338799 | -404.328104 | -404.32716 | -404.376048 | 37.652 | CCC(C=O)C1NC1C | CCC(C=O)C1NC1C | true | CCC(CC)C1CC1C | C1CN1 | 127.187 | 36.2307 | 0.5718 | 2 | 1 |
14,629 | 15.06683 | 0.57613 | 0.56748 | 1.3036 | 63.98 | -0.2611 | -0.0352 | 0.2259 | 1,814.1439 | 0.125943 | -420.875698 | -420.866202 | -420.865258 | -420.91223 | 30.167 | O=CCCOCC=O | O=CCCOCC=O | true | CCCCCCCC | 116.116 | 27.564 | -0.2091 | 3 | 0 | |
86,948 | 3.18074 | 0.90815 | 0.79397 | 3.8444 | 79.84 | -0.2441 | -0.0196 | 0.2245 | 1,498.8147 | 0.179894 | -424.226155 | -424.216046 | -424.215102 | -424.262635 | 35.862 | CC1OC(CC=O)C1C | CC1OC(CC=O)C1C | true | CCCC1CC(C)C1C | C1COC1 | 128.171 | 34.18 | 0.9988 | 2 | 0 |
38,672 | 2.91709 | 1.78118 | 1.29303 | 2.1065 | 80.19 | -0.2263 | 0.0127 | 0.239 | 1,005.5955 | 0.161485 | -385.862753 | -385.855657 | -385.854712 | -385.894018 | 29.127 | C1C2OC3C=CCCC123 | C1=CC2OC3CC23CC1 | false | C1CCC23CC2CC3C1 | C1=CC2OC3CC23CC1 | 122.167 | 34.085 | 1.4939 | 1 | 0 |
22,128 | 3.36573 | 0.89193 | 0.84152 | 1.9656 | 79.54 | -0.2417 | 0.0074 | 0.249 | 1,440.5461 | 0.168186 | -440.231325 | -440.221387 | -440.220443 | -440.266758 | 36.927 | CC1(CO)CC(C1)=NO | CC1(CO)CC(=NO)C1 | false | CCC1CC(C)(CC)C1 | N=C1CCC1 | 129.159 | 33.6483 | 0.609 | 3 | 2 |
107,475 | 2.0851 | 1.63628 | 1.22455 | 0.2969 | 89.57 | -0.2353 | 0.0873 | 0.3226 | 1,175.9117 | 0.205575 | -351.118143 | -351.1091 | -351.108156 | -351.15154 | 35.673 | CCC12CC1CC21CC1 | CCC12CC1CC21CC1 | true | CCC12CC1CC21CC1 | C1C2CC3(CC3)C12 | 122.211 | 37.115 | 2.5866 | 0 | 0 |
129,087 | 3.88191 | 1.25671 | 0.94937 | 1.6167 | 67.98 | -0.2823 | -0.1094 | 0.1729 | 1,115.7975 | 0.077211 | -468.780577 | -468.773282 | -468.772338 | -468.813074 | 25.828 | N=C1C=NOC(C=O)=N1 | N=c1cnoc(C=O)n1 | false | CCC1CCCC(C)C1 | N=c1cnocn1 | 125.087 | 25.5402 | -0.63843 | 5 | 1 |
126,161 | 3.73999 | 0.99422 | 0.90869 | 6.1807 | 76.33 | -0.2773 | -0.0087 | 0.2686 | 1,348.2692 | 0.159721 | -415.381424 | -415.37244 | -415.371496 | -415.416666 | 32.078 | CCC(C)N1C=NN=N1 | CCC(C)n1cnnn1 | false | CCC(C)C1CCCC1 | c1nnn[nH]1 | 126.163 | 32.819 | 0.6441 | 4 | 0 |
18,237 | 4.8119 | 1.63589 | 1.34147 | 3.2542 | 68.41 | -0.237 | 0.0205 | 0.2575 | 927.3358 | 0.132002 | -379.904123 | -379.896913 | -379.895969 | -379.935859 | 26.516 | CN=C1OCC2NC12 | CN=C1OCC2NC12 | true | CCC1CCC2CC12 | N=C1OCC2NC12 | 112.132 | 30.0227 | -0.6147 | 3 | 1 |
21,085 | 3.83693 | 2.01799 | 1.3336 | 3.1613 | 69.09 | -0.2495 | -0.0338 | 0.2157 | 857.9861 | 0.096499 | -357.636972 | -357.629788 | -357.628843 | -357.668699 | 25.498 | CN1N=CN=C1C#C | C#Cc1ncnn1C | false | CCC1CCCC1C | c1nc[nH]n1 | 107.116 | 28.938 | -0.2036 | 3 | 0 |
47,775 | 2.20389 | 1.7158 | 1.21167 | 2.4968 | 61.62 | -0.2657 | -0.0649 | 0.2008 | 1,009.7577 | 0.100935 | -473.829344 | -473.821559 | -473.820615 | -473.862353 | 27.805 | O=C1COCOC1C#N | N#CC1OCOCC1=O | false | CCC1CCCCC1C | O=C1COCOC1 | 127.099 | 26.312 | -0.54802 | 4 | 0 |
29,106 | 3.15426 | 1.45866 | 1.00013 | 5.5816 | 69.5 | -0.2088 | -0.0448 | 0.164 | 1,094.5369 | 0.102601 | -470.044204 | -470.036406 | -470.035462 | -470.076513 | 29.555 | NC1=COC(=O)C(=N)N1 | N=c1[nH]c(N)coc1=O | false | CC1CCC(C)C(C)C1 | N=c1[nH]ccoc1=O | 127.103 | 29.5958 | -0.97043 | 4 | 3 |
103,497 | 2.46128 | 1.59654 | 1.31124 | 0.8103 | 77.88 | -0.215 | 0.082 | 0.297 | 1,091.5263 | 0.182138 | -424.203784 | -424.194666 | -424.193721 | -424.237309 | 34.186 | COC1(C)C2CCOC12 | COC1(C)C2CCOC21 | false | CCC1(C)C2CCCC21 | C1CC2CC2O1 | 128.171 | 33.261 | 0.8102 | 2 | 0 |
55,109 | 4.49814 | 0.95867 | 0.85922 | 4.69 | 74.3 | -0.2388 | 0.0497 | 0.2886 | 1,341.9497 | 0.148786 | -435.256047 | -435.247484 | -435.246539 | -435.289647 | 32.112 | NC(=O)N1CC2(CN2)C1 | NC(=O)N1CC2(CN2)C1 | true | CC(C)C1CC2(CC2)C1 | C1NCC12CN2 | 127.147 | 31.8901 | -1.2773 | 2 | 2 |
93,848 | 2.13861 | 1.5149 | 1.13398 | 1.2403 | 87.55 | -0.2531 | 0.0659 | 0.3191 | 1,243.8475 | 0.228298 | -389.519296 | -389.50896 | -389.508016 | -389.553562 | 40.32 | CC1CCC(C)C1(C)O | CC1CCC(C)C1(C)O | true | CC1CCC(C)C1(C)C | C1CCCC1 | 128.215 | 38.1858 | 1.8034 | 1 | 1 |
105,622 | 2.08569 | 1.34126 | 1.18031 | 2.1047 | 77.46 | -0.2507 | 0.0317 | 0.2824 | 1,184.1713 | 0.156851 | -422.968573 | -422.958912 | -422.957967 | -423.002867 | 35.778 | CC1OCC1(CO)C#C | C#CC1(CO)COC1C | false | CCC1(CC)CCC1C | C1COC1 | 126.155 | 33.7658 | 0.017 | 2 | 1 |
58,348 | 2.12438 | 1.41919 | 1.03235 | 1.1242 | 73.36 | -0.2136 | -0.0451 | 0.1685 | 1,218.1722 | 0.156902 | -456.368958 | -456.358891 | -456.357947 | -456.403895 | 36.399 | CN(C)C(C=O)C(N)=O | CN(C)C(C=O)C(N)=O | true | CCC(C(C)C)C(C)C | 130.147 | 32.7334 | -1.3992 | 3 | 1 | |
95,096 | 2.41573 | 1.55254 | 1.16377 | 1.0799 | 81.5 | -0.2271 | 0.0477 | 0.2747 | 1,117.5777 | 0.15864 | -385.84918 | -385.840633 | -385.839688 | -385.881951 | 33.42 | CC1COC2CC12C#C | C#CC12CC1OCC2C | false | CCC12CC1CCC2C | C1CC2CC2O1 | 122.167 | 34.787 | 1.0446 | 1 | 0 |
71,479 | 4.03333 | 1.26889 | 1.14125 | 3.1177 | 74.25 | -0.242 | -0.0316 | 0.2104 | 1,094.8924 | 0.133933 | -421.778149 | -421.770208 | -421.769264 | -421.810499 | 30.365 | CC12CC3C1C3(O2)C=O | CC12CC3C1C3(C=O)O2 | false | CCC12CC3(C)CC1C32 | C1C2OC3C1C23 | 124.139 | 29.882 | 0.3627 | 2 | 0 |
26,762 | 3.5216 | 1.11461 | 0.85564 | 5.4748 | 83.22 | -0.2333 | -0.0377 | 0.1957 | 1,307.3959 | 0.123721 | -400.8104 | -400.801539 | -400.800595 | -400.844516 | 31.267 | CC1=C(C)C=C(O1)C#N | Cc1cc(C#N)oc1C | false | CCC1CC(C)C(C)C1 | c1ccoc1 | 121.139 | 32.897 | 1.76812 | 2 | 0 |
2,003 | 6.46389 | 2.0966 | 2.07997 | 1.9161 | 61.1 | -0.241 | 0.0143 | 0.2553 | 662.2897 | 0.100947 | -307.209274 | -307.203358 | -307.202413 | -307.238732 | 23.072 | C#CC12CC(C1)O2 | C#CC12CC(C1)O2 | true | CCC12CC(C1)C2 | C1C2CC1O2 | 94.113 | 25.671 | 0.551 | 1 | 0 |
9,594 | 4.81609 | 1.37437 | 1.23974 | 2.3693 | 60.79 | -0.2832 | -0.073 | 0.2101 | 944.818 | 0.092693 | -398.592765 | -398.584828 | -398.583884 | -398.625138 | 27.532 | CC1(OC1C=O)C#N | CC1(C#N)OC1C=O | false | CCC1CC1(C)CC | C1CO1 | 111.1 | 24.955 | -0.13362 | 3 | 0 |
9,197 | 7.37438 | 0.88198 | 0.79873 | 1.2786 | 64.79 | -0.2493 | 0.0081 | 0.2574 | 1,361.9612 | 0.116539 | -399.783886 | -399.774677 | -399.773732 | -399.819449 | 31.004 | NCC(=O)OCC#C | C#CCOC(=O)CN | false | CCCCC(C)CC | 113.116 | 28.8464 | -0.8785 | 3 | 1 | |
69,544 | 2.5914 | 1.55471 | 1.35745 | 1.8521 | 81.98 | -0.2366 | 0.0692 | 0.3058 | 1,084.816 | 0.181984 | -387.040372 | -387.031927 | -387.030982 | -387.072709 | 33.667 | CC12CC1C1(C)COC21 | CC12COC1C1(C)CC21 | false | CC12CCC1C1(C)CC21 | C1OC2C1C1CC12 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
57,257 | 2.18115 | 1.44212 | 1.2908 | 3.2773 | 78.49 | -0.2704 | 0.0332 | 0.3036 | 1,127.3924 | 0.16858 | -403.153581 | -403.14375 | -403.142805 | -403.187605 | 37.534 | CC(C)(C#N)C1(O)CC1 | CC(C)(C#N)C1(O)CC1 | true | CCC(C)(C)C1(C)CC1 | C1CC1 | 125.171 | 33.5778 | 1.06108 | 2 | 1 |
71,782 | 2.97931 | 1.92276 | 1.76074 | 1.6105 | 77.1 | -0.2348 | 0.0644 | 0.2992 | 885.4789 | 0.160971 | -385.820727 | -385.814179 | -385.813235 | -385.851125 | 28.136 | CC12CC3C4OC1C4C23 | CC12CC3C4OC1C4C32 | false | CC12CC3C4CC1C4C32 | C1C2C3OC4C1C2C34 | 122.167 | 31.855 | 1.0396 | 1 | 0 |
36,002 | 2.05806 | 1.36333 | 0.86433 | 4.1822 | 78.71 | -0.2543 | 0.0145 | 0.2688 | 1,294.6844 | 0.134888 | -380.818573 | -380.80935 | -380.808406 | -380.853175 | 33.246 | C#CC(CC#N)C1CN1 | C#CC(CC#N)C1CN1 | true | CCCC(CC)C1CC1 | C1CN1 | 120.155 | 34.3437 | 0.12128 | 2 | 1 |
70,747 | 2.51316 | 1.52879 | 1.14966 | 1.541 | 77.56 | -0.2472 | 0.079 | 0.3262 | 1,140.7888 | 0.183498 | -424.217163 | -424.208832 | -424.207888 | -424.249611 | 33.051 | CC12CCCOCC1O2 | CC12CCCOCC1O2 | true | CC12CCCCCC1C2 | C1COCC2OC2C1 | 128.171 | 33.331 | 0.9543 | 2 | 0 |
16,901 | 4.13644 | 1.80909 | 1.39223 | 1.7838 | 69.56 | -0.2177 | 0.01 | 0.2277 | 890.837 | 0.143524 | -363.831183 | -363.824098 | -363.823153 | -363.862296 | 27.668 | OC1CN2CC2C=C1 | OC1C=CC2CN2C1 | false | CC1CCC2CC2C1 | C1=CC2CN2CC1 | 111.144 | 30.5078 | -0.3987 | 2 | 1 |
41,132 | 3.01983 | 2.29789 | 1.72206 | 2.4328 | 68.56 | -0.2249 | -0.0245 | 0.2004 | 796.2494 | 0.112241 | -420.456782 | -420.450764 | -420.44982 | -420.486669 | 25.725 | C1OC23C=CC4C2OC134 | C1=CC23OCC24OC3C14 | false | C1CC23CCC24CC3C14 | C1=CC23OCC24OC3C14 | 122.123 | 28.917 | 0.0926 | 2 | 0 |
49,171 | 3.17711 | 1.41773 | 1.04934 | 4.0227 | 70.49 | -0.2553 | -0.0936 | 0.1617 | 1,073.9344 | 0.101159 | -436.700427 | -436.693147 | -436.692203 | -436.732508 | 26.802 | O=CC1=CC2CN2C1=O | O=CC1=CC2CN2C1=O | true | CCC1CC2CC2C1C | O=C1C=CC2CN12 | 123.111 | 29.648 | -0.6639 | 2 | 0 |
46,345 | 4.22478 | 0.75956 | 0.68033 | 3.7167 | 87.1 | -0.2388 | -0.0228 | 0.2161 | 1,575.8248 | 0.099766 | -399.512097 | -399.503488 | -399.502544 | -399.546186 | 30.861 | O=C1NCC1C#CC#C | C#CC#CC1CNC1=O | false | CCCCC1CCC1C | O=C1CCN1 | 119.123 | 33.1087 | -0.631 | 1 | 1 |
85,959 | 2.93255 | 1.17601 | 0.99574 | 4.7951 | 74.91 | -0.2492 | 0.0202 | 0.2694 | 1,262.344 | 0.171025 | -440.317286 | -440.308096 | -440.307151 | -440.351278 | 34.961 | CC1CC([NH3+])(C1)C([O-])=O | CC1CC([NH3+])(C(=O)[O-])C1 | false | CC1CC(C)(C(C)C)C1 | C1CCC1 | 129.159 | 29.0241 | -1.8531 | 2 | 1 |
33,513 | 2.72008 | 1.19716 | 0.92204 | 2.7387 | 68.88 | -0.2779 | -0.0052 | 0.2727 | 1,238.9485 | 0.122664 | -437.843668 | -437.835078 | -437.834134 | -437.877974 | 30.544 | N#CC1(CC2CO2)CO1 | N#CC1(CC2CO2)CO1 | true | CCC1(CC2CC2)CC1 | C1OC1CC1CO1 | 125.127 | 28.653 | 0.06788 | 3 | 0 |
24,638 | 4.40389 | 1.15304 | 0.98475 | 0.9788 | 83.02 | -0.2426 | -0.0425 | 0.2001 | 1,199.4316 | 0.138862 | -380.906703 | -380.899475 | -380.898531 | -380.938887 | 27.77 | C1CC1C1=CN=CC=N1 | c1cnc(C2CC2)cn1 | false | C1CCC(C2CC2)CC1 | c1cnc(C2CC2)cn1 | 120.155 | 34.007 | 1.354 | 2 | 0 |
15,720 | 2.51443 | 1.92144 | 1.29601 | 1.0149 | 78.07 | -0.2453 | 0.0773 | 0.3226 | 1,055.9449 | 0.200734 | -350.21765 | -350.208618 | -350.207674 | -350.251748 | 33.092 | COC1CCCC1C | COC1CCCC1C | true | CCC1CCCC1C | C1CCCC1 | 114.188 | 33.812 | 1.8214 | 1 | 0 |
98,215 | 2.33148 | 1.1645 | 0.91482 | 5.1772 | 68.88 | -0.2631 | -0.03 | 0.2331 | 1,310.2161 | 0.144551 | -476.271062 | -476.260461 | -476.259516 | -476.309363 | 36.549 | CC(C(N)=O)C(=O)CO | CC(C(N)=O)C(=O)CO | true | CCC(C)C(C)C(C)C | 131.131 | 30.4512 | -1.3308 | 3 | 2 | |
7,260 | 4.31876 | 1.27687 | 1.01637 | 3.6601 | 63.56 | -0.2501 | -0.0239 | 0.2261 | 1,113.5659 | 0.13001 | -417.092283 | -417.083671 | -417.082727 | -417.125851 | 30.659 | CC(O)C(=N)NC=O | CC(O)C(=N)NC=O | true | CCCC(C)C(C)C | 116.12 | 28.6072 | -0.90953 | 3 | 3 | |
78,401 | 3.31604 | 1.34711 | 1.21526 | 4.2322 | 71.18 | -0.2555 | 0.0058 | 0.2613 | 1,072.3186 | 0.136425 | -421.810407 | -421.803062 | -421.802117 | -421.842155 | 28.785 | CC1C2C1C1C2OC1=O | CC1C2C3OC(=O)C3C12 | false | CC1CC2C1C1C(C)C21 | O=C1OC2C3CC3C12 | 124.139 | 29.514 | 0.4237 | 2 | 0 |
45,860 | 2.55823 | 1.85003 | 1.2049 | 3.3283 | 71.4 | -0.2241 | -0.018 | 0.2061 | 1,003.8812 | 0.125651 | -437.908703 | -437.901219 | -437.900274 | -437.94083 | 28.854 | O=C1NC=CCC11CO1 | O=C1NC=CCC12CO2 | false | CC1CCCCC12CC2 | O=C1NC=CCC12CO2 | 125.127 | 30.5827 | -0.211 | 2 | 1 |
84,750 | 2.19818 | 1.88491 | 1.2322 | 2.5377 | 69.52 | -0.2568 | -0.0317 | 0.2251 | 1,021.536 | 0.137305 | -455.195181 | -455.187003 | -455.186059 | -455.227724 | 31.205 | CC1N=CNC(=O)C1O | CC1N=CNC(=O)C1O | true | CC1CCCC(C)C1C | O=C1CCN=CN1 | 128.131 | 32.1035 | -1.1061 | 3 | 2 |
57,684 | 3.0129 | 0.8151 | 0.75239 | 4.6699 | 80.36 | -0.3247 | 0.0161 | 0.3408 | 1,543.3386 | 0.157656 | -382.110497 | -382.100274 | -382.099329 | -382.146069 | 36.408 | CC(C)(CCC#N)C#N | CC(C)(C#N)CCC#N | false | CCCCC(C)(C)CC | 122.171 | 34.241 | 1.83996 | 2 | 0 | |
55,756 | 3.31827 | 1.07041 | 0.93386 | 2.6007 | 83.25 | -0.231 | -0.0087 | 0.2224 | 1,332.3435 | 0.181298 | -387.086014 | -387.076708 | -387.075764 | -387.121352 | 34.447 | CC(=O)CC12CC1CC2 | CC(=O)CC12CCC1C2 | false | CC(C)CC12CCC1C2 | C1CC2CC12 | 124.183 | 35.072 | 1.7656 | 1 | 0 |
128,605 | 2.6954 | 1.54793 | 0.98947 | 4.5398 | 79.54 | -0.1934 | -0.023 | 0.1705 | 1,143.3824 | 0.126258 | -434.055475 | -434.047522 | -434.046578 | -434.088006 | 29.936 | COC1=CNN=CC1=N | COc1c[nH]ncc1=N | false | CCC1CCCCC1C | N=c1cc[nH]nc1 | 125.131 | 30.9944 | -0.10223 | 3 | 2 |
123,787 | 5.26947 | 0.99033 | 0.86643 | 3.8594 | 76.7 | -0.2075 | 0.017 | 0.2245 | 1,314.099 | 0.137099 | -417.981535 | -417.973633 | -417.972689 | -418.014947 | 29.587 | C1CC1NC1=CC=NO1 | c1cc(NC2CC2)on1 | false | C1CCC(CC2CC2)C1 | c1cc(NC2CC2)on1 | 124.143 | 33.1477 | 1.2489 | 3 | 1 |
83,345 | 2.21168 | 1.67656 | 1.54587 | 2.6938 | 62.78 | -0.2348 | 0.043 | 0.2777 | 961.4667 | 0.135861 | -496.05928 | -496.051255 | -496.05031 | -496.091187 | 31.862 | OC1C2OCC1(O)C2O | OC1C2OCC1(O)C2O | true | CC1C2CCC1(C)C2C | C1OC2CC1C2 | 132.115 | 26.7034 | -2.1483 | 4 | 3 |
124,410 | 3.2538 | 1.19925 | 1.1022 | 0.4526 | 76.45 | -0.2615 | -0.0051 | 0.2564 | 1,152.4983 | 0.124705 | -396.897548 | -396.889238 | -396.888293 | -396.931382 | 30.168 | CC(C#C)N1N=CC=N1 | C#CC(C)n1nccn1 | false | CCC(C)C1CCCC1 | c1cn[nH]n1 | 121.143 | 33.566 | 0.4723 | 3 | 0 |
122,750 | 7.2599 | 0.40268 | 0.39307 | 1.615 | 86.77 | -0.2451 | 0.0352 | 0.2803 | 2,767.8602 | 0.179127 | -424.183441 | -424.171866 | -424.170922 | -424.223234 | 38.493 | CCOCCC#CCO | CCOCCC#CCO | true | CCCCCCCCC | 128.171 | 35.9718 | 0.4087 | 2 | 1 | |
20,444 | 6.35997 | 1.40409 | 1.24388 | 5.9345 | 63.94 | -0.2442 | -0.0007 | 0.2435 | 935.604 | 0.110187 | -374.868187 | -374.861658 | -374.860714 | -374.899663 | 23.795 | C1NC1C1=CN=NN1 | c1nn[nH]c1C1CN1 | false | C1CCC(C2CC2)C1 | c1nn[nH]c1C1CN1 | 110.12 | 27.1264 | -0.551 | 3 | 2 |
42,651 | 3.08541 | 1.50538 | 1.25035 | 4.114 | 74.24 | -0.2556 | -0.01 | 0.2456 | 994.645 | 0.100412 | -399.47 | -399.462899 | -399.461955 | -399.501589 | 27.667 | O=C1C2CC3N1C23C#C | C#CC12C3CC1N2C3=O | false | CCC12C3CC1C2C3C | O=C1C2CC3C2N13 | 119.123 | 30.305 | -0.3973 | 1 | 0 |
98,500 | 2.41193 | 1.44417 | 0.97727 | 2.5928 | 71.24 | -0.2903 | -0.0097 | 0.2807 | 1,191.9018 | 0.123112 | -437.921122 | -437.912017 | -437.911073 | -437.95566 | 31.859 | COC(=O)C1(CC1)C#N | COC(=O)C1(C#N)CC1 | false | CCC(C)C1(CC)CC1 | C1CC1 | 125.127 | 29.296 | 0.46318 | 3 | 0 |
8,074 | 3.72813 | 2.31891 | 1.85211 | 2.1972 | 67.35 | -0.2459 | 0.0203 | 0.2662 | 769.1234 | 0.144132 | -363.867396 | -363.860916 | -363.859972 | -363.897469 | 26.421 | CC12CC(C1)N=CO2 | CC12CC(C1)N=CO2 | true | CC12CCCC(C1)C2 | C1=NC2CC(C2)O1 | 111.144 | 31.004 | 0.966 | 2 | 0 |
95,453 | 2.86911 | 1.39745 | 1.0137 | 1.8145 | 77.79 | -0.2107 | 0.0156 | 0.2263 | 1,191.5777 | 0.160132 | -419.189104 | -419.180395 | -419.179451 | -419.223102 | 31.406 | CN1CCN=C1C1CO1 | CN1CCN=C1C1CO1 | true | CC1CCCC1C1CC1 | C1CNC(C2CO2)=N1 | 126.159 | 34.672 | -0.2709 | 3 | 0 |
123,182 | 5.00414 | 0.52145 | 0.50744 | 2.3195 | 83.88 | -0.2595 | 0.0845 | 0.344 | 2,236.2547 | 0.20466 | -425.400366 | -425.389871 | -425.388926 | -425.437655 | 37.378 | OCCOCCC1CC1 | OCCOCCC1CC1 | true | CCCCCCC1CC1 | C1CC1 | 130.187 | 35.2458 | 0.7954 | 2 | 1 |
36,930 | 4.27222 | 0.83089 | 0.73533 | 1.7297 | 85.51 | -0.2372 | 0.0857 | 0.3229 | 1,596.0617 | 0.20708 | -388.283469 | -388.274238 | -388.273293 | -388.318882 | 34.073 | C(C1CC1)C1CCOC1 | C1CC(CC2CC2)CO1 | false | C1CCC(CC2CC2)C1 | C1CC(CC2CC2)CO1 | 126.199 | 36.267 | 1.823 | 1 | 0 |
32,087 | 2.87165 | 1.26174 | 0.93776 | 1.734 | 85.18 | -0.24 | -0.031 | 0.209 | 1,297.2736 | 0.160026 | -382.147338 | -382.138342 | -382.137398 | -382.182795 | 32.172 | CCC1=CC=NC(C)=N1 | CCc1ccnc(C)n1 | false | CCC1CCCC(C)C1 | c1cncnc1 | 122.171 | 36.147 | 1.34742 | 2 | 0 |
48,881 | 3.2936 | 1.5386 | 1.29358 | 2.8106 | 71.37 | -0.2372 | -0.0339 | 0.2033 | 984.7693 | 0.136771 | -421.799038 | -421.791923 | -421.790979 | -421.830755 | 27.857 | O=CC12CC3C(OC1)C23 | O=CC12COC3C(C1)C32 | false | CCC12CCC3C(C1)C32 | C1OC2C3CC1C32 | 124.139 | 29.834 | 0.2202 | 2 | 0 |
104,051 | 3.4402 | 1.26481 | 1.14941 | 1.9303 | 70.67 | -0.2475 | 0.0556 | 0.3032 | 1,121.2828 | 0.158397 | -460.117453 | -460.108946 | -460.108002 | -460.150437 | 32.428 | CC1(CO)OC2COC12 | CC1(CO)OC2COC21 | false | CCC1(C)CC2CCC21 | C1OC2COC12 | 130.143 | 30.1038 | -0.465 | 3 | 1 |
41,184 | 3.06444 | 1.79857 | 1.5975 | 1.365 | 77.17 | -0.2139 | 0.0091 | 0.223 | 905.7069 | 0.149083 | -401.800257 | -401.793613 | -401.792669 | -401.830718 | 28.401 | C1OC23CN(CC=C2)C13 | C1=CC23CN(C1)C2CO3 | false | C1CC2CC3(C1)CCC23 | C1=CC23CN(C1)C2CO3 | 123.155 | 33.184 | 0.0094 | 2 | 0 |
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