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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
277 | 6.99745 | 1.88283 | 1.60043 | 0.9451 | 61.01 | -0.2508 | 0.0876 | 0.3384 | 817.8428 | 0.16427 | -272.83269 | -272.824541 | -272.823597 | -272.864643 | 28.268 | COCC(C)C | COCC(C)C | true | CCCC(C)C | 88.15 | 26.714 | 1.2888 | 1 | 0 | |
70,460 | 3.54165 | 0.99654 | 0.89882 | 3.7223 | 79.51 | -0.2452 | 0.0315 | 0.2767 | 1,331.8577 | 0.159355 | -382.046676 | -382.037888 | -382.036944 | -382.080532 | 32.697 | CC12CN1CC2CC#N | CC12CN1CC2CC#N | true | CCCC1CC2CC12C | C1CN2CC12 | 122.171 | 33.698 | 0.60418 | 2 | 0 |
63,534 | 2.90893 | 1.36061 | 1.24119 | 1.4957 | 82.95 | -0.2223 | 0.082 | 0.3043 | 1,139.2333 | 0.180638 | -387.036678 | -387.027789 | -387.026844 | -387.069665 | 34.914 | CC1(C)CC11OC2CC12 | CC1(C)CC12OC1CC12 | false | CC1(C)CC12CC1CC12 | C1C2OC3(CC3)C12 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
129,825 | 5.39765 | 1.01726 | 0.89494 | 2.9299 | 73.98 | -0.213 | 0.0231 | 0.2361 | 1,269.2052 | 0.125413 | -434.030641 | -434.022749 | -434.021804 | -434.063344 | 29.813 | NC1=CC(=NO1)N1CC1 | Nc1cc(N2CC2)no1 | false | CC1CCC(C2CC2)C1 | c1cc(N2CC2)no1 | 125.131 | 33.1284 | 0.0768 | 4 | 1 |
17,865 | 4.3158 | 1.69645 | 1.48606 | 0.5565 | 65.13 | -0.2279 | 0.0624 | 0.2903 | 866.8255 | 0.12933 | -383.628618 | -383.621465 | -383.62052 | -383.659912 | 27.441 | OC1CC11C2CC1O2 | OC1CC12C1CC2O1 | false | CC1CC12C1CC2C1 | C1C2OC1C21CC1 | 112.128 | 26.3348 | -0.0915 | 2 | 1 |
91,357 | 1.93018 | 1.90559 | 1.32986 | 0.1686 | 90.81 | -0.273 | 0.0742 | 0.3472 | 1,138.8409 | 0.232532 | -352.384645 | -352.376153 | -352.375209 | -352.417201 | 35.011 | CC1CC2CC(C)C1C2 | CC1CC2CC(C)C1C2 | true | CC1CC2CC(C)C1C2 | C1CC2CCC1C2 | 124.227 | 39.159 | 2.6885 | 0 | 0 |
10,403 | 2.52496 | 1.88405 | 1.36089 | 4.0521 | 75.25 | -0.3014 | 0.0327 | 0.3341 | 996.6414 | 0.165706 | -327.941982 | -327.933517 | -327.932572 | -327.974792 | 31.329 | CCC1(CCC1)C#N | CCC1(C#N)CCC1 | false | CCC1(CC)CCC1 | C1CCC1 | 109.172 | 32.188 | 2.09028 | 1 | 0 |
5,951 | 4.09164 | 1.13587 | 1.11124 | 3.8854 | 65.25 | -0.2688 | 0.0114 | 0.2802 | 1,130.3891 | 0.149962 | -422.099867 | -422.090101 | -422.089157 | -422.134224 | 34.237 | CC(C)(CO)OC=O | CC(C)(CO)OC=O | true | CCCC(C)(C)CC | 118.132 | 28.3138 | -0.0697 | 3 | 1 | |
72,846 | 3.4754 | 1.26088 | 1.09393 | 4.3473 | 75.92 | -0.2563 | 0.0237 | 0.28 | 1,134.8145 | 0.147547 | -401.937451 | -401.929156 | -401.928211 | -401.970583 | 31.215 | CC12CC(C#N)C1CO2 | CC12CC(C#N)C1CO2 | true | CCC1CC2(C)CCC12 | C1CC2OCC12 | 123.155 | 31.567 | 0.93498 | 2 | 0 |
24,465 | 3.95223 | 1.66851 | 1.17321 | 5.0927 | 85.02 | -0.1953 | -0.0319 | 0.1634 | 974.0713 | 0.118218 | -379.743931 | -379.737899 | -379.736955 | -379.774089 | 25.029 | N1C=CC2=CC=NC2=C1 | c1cc2cc[nH]cc-2n1 | false | C1CCC2CCCC2C1 | c1cc2cc[nH]cc-2n1 | 118.139 | 35.2097 | 1.5145 | 1 | 1 |
25,612 | 4.26918 | 0.89574 | 0.80256 | 4.2912 | 71.95 | -0.2175 | 0.0109 | 0.2284 | 1,383.1286 | 0.125265 | -437.938411 | -437.930157 | -437.929212 | -437.973024 | 29.45 | O=COCC1=CNC=C1 | O=COCc1cc[nH]c1 | false | CCCCC1CCCC1 | c1cc[nH]c1 | 125.127 | 31.6457 | 0.6877 | 2 | 1 |
36,866 | 4.33646 | 0.97327 | 0.86734 | 1.5721 | 77.15 | -0.243 | 0.0221 | 0.2652 | 1,368.6485 | 0.161273 | -419.19734 | -419.188829 | -419.187885 | -419.232078 | 30.487 | C(C1CN1)C1=NCCO1 | C1COC(CC2CN2)=N1 | false | C1CCC(CC2CC2)C1 | C1COC(CC2CN2)=N1 | 126.159 | 34.6617 | -0.223 | 3 | 1 |
128,276 | 5.02122 | 1.07195 | 0.88987 | 2.3435 | 79.42 | -0.2003 | -0.052 | 0.1483 | 1,271.1168 | 0.125784 | -430.267227 | -430.258715 | -430.257771 | -430.300478 | 31.153 | CNC1=NC=C(N)N=N1 | CNc1ncc(N)nn1 | false | CCC1CCC(C)CC1 | c1cnncn1 | 125.135 | 33.7861 | -0.5045 | 5 | 2 |
130,861 | 1.8488 | 0.94637 | 0.63998 | 4.4173 | 61.38 | -0.2576 | -0.1008 | 0.1568 | 1,566.2662 | 0.058038 | -488.740299 | -488.729261 | -488.728317 | -488.782842 | 31.741 | O=CC1=CC(=O)N=NO1 | O=Cc1cc(=O)nno1 | false | CCC1CCCC(C)C1 | O=c1cconn1 | 126.071 | 25.9555 | -0.7577 | 5 | 0 |
26,447 | 3.12483 | 1.12962 | 0.8987 | 2.1059 | 74.87 | -0.2312 | -0.0259 | 0.2052 | 1,270.2714 | 0.135257 | -421.863206 | -421.854641 | -421.853697 | -421.897738 | 30.803 | CC(C=O)C1=COC=C1 | CC(C=O)c1ccoc1 | false | CCC(C)C1CCCC1 | c1ccoc1 | 124.139 | 33.187 | 1.582 | 2 | 0 |
127,595 | 2.05151 | 1.93769 | 1.00398 | 1.9651 | 83.74 | -0.1951 | -0.0094 | 0.1857 | 1,134.0332 | 0.124365 | -396.917619 | -396.908517 | -396.907573 | -396.952528 | 32.821 | CN1N=CC(N)=C1C#C | C#Cc1c(N)cnn1C | false | CCC1C(C)CCC1C | c1cn[nH]c1 | 121.143 | 35.5554 | -0.0164 | 3 | 1 |
8,554 | 2.89423 | 2.62899 | 1.70513 | 1.3277 | 71.54 | -0.2261 | 0.0764 | 0.3025 | 817.2771 | 0.153846 | -347.755493 | -347.748272 | -347.747328 | -347.78623 | 29.163 | CC12CC3CC1(O)C23 | CC12CC3CC1(O)C32 | false | CC12CC3CC1(C)C32 | C1C2CC3C1C23 | 110.156 | 29.2708 | 0.7772 | 1 | 1 |
109,819 | 2.05109 | 1.27897 | 0.90793 | 4.3371 | 83.64 | -0.2306 | 0.0327 | 0.2633 | 1,357.2786 | 0.181103 | -383.258421 | -383.248208 | -383.247264 | -383.294202 | 36.69 | CCN1C(C)C1CC#N | CCN1C(C)C1CC#N | true | CCCC1C(C)C1CC | C1CN1 | 124.187 | 35.86 | 0.99268 | 2 | 0 |
59,518 | 3.43049 | 1.05653 | 0.91967 | 1.4682 | 86.3 | -0.2276 | 0.0834 | 0.3111 | 1,400.7218 | 0.203683 | -388.267268 | -388.257397 | -388.256453 | -388.30167 | 37.637 | CC(C)C1OC2(C)CC12 | CC(C)C1OC2(C)CC12 | true | CC(C)C1CC2(C)CC12 | C1OC2CC12 | 126.199 | 36.223 | 1.8198 | 1 | 0 |
30,125 | 3.91306 | 1.22776 | 1.0492 | 2.4394 | 72.3 | -0.2317 | -0.0013 | 0.2304 | 1,127.2136 | 0.125683 | -437.902122 | -437.894796 | -437.893851 | -437.934367 | 28.234 | OC1CC1C1=NC=CO1 | OC1CC1c1ncco1 | false | CC1CC1C1CCCC1 | c1coc(C2CC2)n1 | 125.127 | 29.8678 | 0.5228 | 3 | 1 |
11,905 | 4.26847 | 1.53729 | 1.37336 | 1.7612 | 74.39 | -0.2336 | 0.0123 | 0.246 | 955.6683 | 0.154646 | -347.799774 | -347.792346 | -347.791402 | -347.83156 | 29.187 | OC1CC2(CC2)C=C1 | OC1C=CC2(CC2)C1 | false | CC1CCC2(CC2)C1 | C1=CC2(CC1)CC2 | 110.156 | 31.4308 | 1.0874 | 1 | 1 |
11,194 | 5.81168 | 1.27715 | 1.06062 | 0.5692 | 68.12 | -0.254 | -0.0996 | 0.1544 | 1,028.328 | 0.106946 | -382.59093 | -382.58373 | -382.582786 | -382.622992 | 25.606 | O=CC1=CC(=O)CC1 | O=CC1=CC(=O)CC1 | true | CCC1CCC(C)C1 | O=C1C=CCC1 | 110.112 | 28.388 | 0.4746 | 2 | 0 |
97,616 | 2.45755 | 0.79379 | 0.62453 | 4.0396 | 80.6 | -0.2694 | -0.0571 | 0.2124 | 1,753.0111 | 0.121165 | -400.738754 | -400.728522 | -400.727578 | -400.777213 | 33.813 | CCC#CC(C=O)C#N | CCC#CC(C#N)C=O | false | CCCCC(CC)CC | 121.139 | 33.234 | 0.73848 | 2 | 0 | |
86,813 | 4.21277 | 0.80284 | 0.75539 | 2.5626 | 75.88 | -0.2383 | 0.0294 | 0.2676 | 1,560.8951 | 0.169288 | -440.312822 | -440.302669 | -440.301725 | -440.349827 | 35.745 | CC1CC(CC(N)=O)O1 | CC1CC(CC(N)=O)O1 | true | CC(C)CC1CC(C)C1 | C1COC1 | 129.159 | 32.7634 | 0.0392 | 2 | 1 |
72,065 | 2.50885 | 1.6666 | 1.31545 | 2.9514 | 82.01 | -0.2397 | -0.0206 | 0.2191 | 1,042.8327 | 0.159114 | -385.862925 | -385.854804 | -385.85386 | -385.895412 | 31.235 | CC12CC3CC1C23C=O | CC12CC3CC1C32C=O | false | CCC12C3CC1C2(C)C3 | C1C2CC3C1C23 | 122.167 | 32.818 | 1.2314 | 1 | 0 |
41,533 | 2.70657 | 1.60006 | 1.10397 | 3.611 | 79.8 | -0.2396 | 0.0305 | 0.2701 | 1,123.6534 | 0.174384 | -403.15404 | -403.146271 | -403.145327 | -403.186621 | 30.165 | C1OC2=NCCCCC12 | C1CCC2COC2=NC1 | false | C1CCC2CCC2CC1 | C1CCC2COC2=NC1 | 125.171 | 35.595 | 1.2152 | 2 | 0 |
121,510 | 8.10633 | 0.42951 | 0.42417 | 2.571 | 82.98 | -0.2591 | -0.0403 | 0.2188 | 2,561.574 | 0.166756 | -440.286409 | -440.27546 | -440.274516 | -440.325232 | 36.322 | CCCN=COCC=O | CCCN=COCC=O | true | CCCCCCCCC | 129.159 | 35.666 | 0.6402 | 3 | 0 | |
118,852 | 2.23412 | 0.99463 | 0.78716 | 0.9341 | 90.7 | -0.2417 | 0.0878 | 0.3295 | 1,630.9911 | 0.226078 | -389.484815 | -389.473583 | -389.472638 | -389.521548 | 41.029 | CCOC1(C)CC1CC | CCOC1(C)CC1CC | true | CCCC1(C)CC1CC | C1CC1 | 128.215 | 38.429 | 2.2115 | 1 | 0 |
5,254 | 7.1878 | 1.10245 | 0.97137 | 2.7502 | 71.65 | -0.1782 | 0.042 | 0.2202 | 1,193.3056 | 0.144284 | -360.078273 | -360.07038 | -360.069436 | -360.110869 | 29.019 | CCNC1=CNC=N1 | CCNc1c[nH]cn1 | false | CCCC1CCCC1 | c1c[nH]cn1 | 111.148 | 32.7514 | 0.8415 | 2 | 2 |
114,558 | 2.70174 | 1.55775 | 1.21338 | 0.7048 | 71.42 | -0.2505 | 0.0814 | 0.3319 | 1,079.4947 | 0.159245 | -460.13529 | -460.127073 | -460.126129 | -460.167907 | 32.011 | COC1OC2CC1(O)C2 | COC1OC2CC1(O)C2 | true | CCC1CC2CC1(C)C2 | C1OC2CC1C2 | 130.143 | 29.8538 | -0.1174 | 3 | 1 |
49,383 | 3.48759 | 1.49898 | 1.3441 | 2.654 | 76.67 | -0.2357 | -0.0319 | 0.2038 | 991.521 | 0.149229 | -401.88525 | -401.878199 | -401.877255 | -401.917081 | 27.96 | O=CC1C2C3CC(C3)N12 | O=CC1C2C3CC(C3)N12 | true | CCC1C2C3CC(C3)C12 | C1C2CC1N1CC21 | 123.155 | 31.991 | 0.0303 | 2 | 0 |
90,494 | 2.99074 | 1.21566 | 1.06337 | 1.8763 | 75.6 | -0.2373 | 0.0546 | 0.2919 | 1,191.1938 | 0.160584 | -419.114939 | -419.106693 | -419.105749 | -419.14827 | 31.506 | OC1CN2C(C3CN3)C12 | OC1CN2C1C2C1CN1 | false | CC1CC2C1C2C1CC1 | C1NC1C1C2CCN21 | 126.159 | 32.0795 | -1.6145 | 3 | 2 |
116,394 | 2.48007 | 1.41223 | 0.94829 | 2.6495 | 77.35 | -0.254 | 0.0177 | 0.2717 | 1,263.5534 | 0.171604 | -440.297795 | -440.2889 | -440.287956 | -440.331868 | 33.068 | CCC1OCCOC1=N | CCC1OCCOC1=N | true | CCC1CCCCC1C | N=C1COCCO1 | 129.159 | 33.7097 | 0.78907 | 3 | 1 |
89,848 | 2.88908 | 1.32638 | 1.1687 | 3.0869 | 74.09 | -0.246 | 0.0645 | 0.3105 | 1,128.5829 | 0.172556 | -440.264464 | -440.256171 | -440.255227 | -440.297249 | 33.172 | OC1CC2(CN2)CC1O | OC1CC2(CN2)CC1O | true | CC1CC2(CC2)CC1C | C1CCC2(C1)CN2 | 129.159 | 31.9813 | -1.156 | 3 | 3 |
34,892 | 2.33694 | 1.76982 | 1.23118 | 2.4802 | 73.05 | -0.2576 | -0.0024 | 0.2553 | 1,016.2462 | 0.125317 | -396.856952 | -396.849422 | -396.848478 | -396.889064 | 28.791 | N#CC1N2CC2C11CN1 | N#CC1N2CC2C12CN2 | false | CCC1C2CC2C12CC2 | C1C2N1CC21CN1 | 121.143 | 30.6287 | -1.08162 | 3 | 1 |
30,575 | 6.73286 | 0.6825 | 0.62447 | 1.4217 | 87.37 | -0.2262 | -0.0272 | 0.199 | 1,762.0146 | 0.124674 | -400.760173 | -400.751667 | -400.750723 | -400.795072 | 29.897 | CCC#CC1=NC=CO1 | CCC#Cc1ncco1 | false | CCCCC1CCCC1 | c1cocn1 | 121.139 | 33.672 | 1.4361 | 2 | 0 |
113,442 | 4.77547 | 0.80988 | 0.76498 | 2.3023 | 84.61 | -0.2132 | 0.0838 | 0.297 | 1,606.2481 | 0.192288 | -404.306624 | -404.296866 | -404.295922 | -404.341536 | 35.964 | CCC1OC11CN(C)C1 | CCC1OC12CN(C)C2 | false | CCC1CC12CC(C)C2 | C1NCC12CO2 | 127.187 | 35.392 | 0.4794 | 2 | 0 |
50,423 | 2.17278 | 1.7098 | 1.09632 | 5.1433 | 73.73 | -0.2203 | -0.0425 | 0.1778 | 1,090.0064 | 0.123927 | -437.924009 | -437.915807 | -437.914862 | -437.957603 | 29.293 | O=CC1CC=CN1C=O | O=CC1CC=CN1C=O | true | CCC1CCCC1CC | C1=CNCC1 | 125.127 | 31.512 | -0.0703 | 2 | 0 |
57,232 | 3.02531 | 0.82485 | 0.74336 | 4.2574 | 82.57 | -0.2874 | -0.0549 | 0.2325 | 1,504.1511 | 0.097383 | -399.490339 | -399.480734 | -399.47979 | -399.524988 | 34.277 | CC(O)(C#C)C#CC#N | C#CC(C)(O)C#CC#N | false | CCCCC(C)(C)CC | 119.123 | 32.8458 | -0.10242 | 2 | 1 | |
92,519 | 2.49501 | 1.68613 | 1.3109 | 2.5528 | 71.55 | -0.2258 | -0.0286 | 0.1972 | 1,026.2616 | 0.148108 | -439.077314 | -439.069204 | -439.068259 | -439.110658 | 30.425 | CC1OC2CNC2C1=O | CC1OC2CNC2C1=O | true | CC1CC2CCC2C1C | O=C1COC2CNC12 | 127.143 | 31.1327 | -0.6854 | 3 | 1 |
47,842 | 2.37526 | 1.51639 | 1.08156 | 3.0412 | 82.46 | -0.2226 | -0.0012 | 0.2214 | 1,162.8941 | 0.173734 | -403.192062 | -403.183791 | -403.182847 | -403.225208 | 32.163 | O=C1CCCCC=CN1 | O=C1CCCCC=CN1 | true | CC1CCCCCCC1 | O=C1CCCCC=CN1 | 125.171 | 35.7507 | 1.1903 | 1 | 1 |
112,087 | 3.23339 | 1.29664 | 1.03189 | 1.6715 | 81.4 | -0.2234 | 0.0143 | 0.2377 | 1,206.3912 | 0.171683 | -403.112221 | -403.103786 | -403.102842 | -403.145542 | 32.042 | COC1C=CCN2CC12 | COC1C=CCN2CC12 | true | CCC1CCCC2CC12 | C1=CCN2CC2C1 | 125.171 | 35.298 | 0.2554 | 2 | 0 |
87,755 | 4.62658 | 0.85478 | 0.81247 | 3.5594 | 79.46 | -0.2423 | 0.0228 | 0.2651 | 1,450.7523 | 0.158795 | -419.190724 | -419.181595 | -419.180651 | -419.225977 | 32.717 | CC1NC11CN(C1)C=O | CC1NC12CN(C=O)C2 | false | CCC1CC2(C1)CC2C | C1NCC12CN2 | 126.159 | 32.9657 | -0.8111 | 2 | 1 |
41,923 | 2.28643 | 2.17114 | 1.83238 | 2.4133 | 73.14 | -0.2461 | 0.0731 | 0.3193 | 882.7797 | 0.163439 | -423.026345 | -423.019523 | -423.018579 | -423.057702 | 27.583 | C1OC2CC3C1C3CO2 | C1OC2CC3C1C3CO2 | true | C1CC2C3CCC1CC23 | C1OC2CC3C1C3CO2 | 126.155 | 30.779 | 0.6252 | 2 | 0 |
111,921 | 2.37583 | 1.1712 | 0.88262 | 1.5806 | 88.79 | -0.2338 | 0.0239 | 0.2576 | 1,433.7712 | 0.205066 | -388.315139 | -388.305196 | -388.304252 | -388.349797 | 37.662 | CCC1C=C(C)CC1O | CCC1C=C(C)CC1O | true | CCC1CC(C)CC1C | C1=CCCC1 | 126.199 | 38.1618 | 1.7235 | 1 | 1 |
87,383 | 2.24999 | 1.58096 | 1.0817 | 3.3667 | 74.42 | -0.2655 | 0.0056 | 0.271 | 1,155.2077 | 0.145826 | -439.070122 | -439.061228 | -439.060284 | -439.103593 | 32.984 | CC1OC11C(C)OC1=N | CC1OC(=N)C12OC2C | false | CC1CC(C)C12CC2C | N=C1OCC12CO2 | 127.143 | 31.5517 | 0.53987 | 3 | 1 |
117,353 | 3.32332 | 0.78427 | 0.75153 | 2.9735 | 80.43 | -0.2214 | -0.0176 | 0.2038 | 1,662.5182 | 0.190616 | -441.467032 | -441.455944 | -441.455 | -441.504297 | 38.585 | COCC(=O)CN(C)C | COCC(=O)CN(C)C | true | CCCC(C)CC(C)C | 131.175 | 35.437 | -0.2365 | 3 | 0 | |
92,040 | 2.32657 | 2.04398 | 1.48958 | 2.0802 | 70.44 | -0.2258 | 0.0617 | 0.2876 | 935.1293 | 0.149416 | -439.029028 | -439.021734 | -439.02079 | -439.060399 | 29.455 | OC1CN2CC2C2OC12 | OC1CN2CC2C2OC12 | true | CC1CC2CC2C2CC12 | C1CN2CC2C2OC12 | 127.143 | 30.0288 | -1.1875 | 3 | 1 |
37,767 | 2.96771 | 2.22371 | 2.09457 | 1.6615 | 77.6 | -0.2023 | -0.001 | 0.2013 | 790.404 | 0.152071 | -364.747562 | -364.742022 | -364.741077 | -364.776976 | 25.047 | C1C2C3C=CC4C3C2N14 | C1=CC2C3C1C1CN2C13 | false | C1CC2C3CC4C1C2C43 | C1=CC2C3C1C1CN2C13 | 119.167 | 33.892 | 0.4848 | 1 | 0 |
41,874 | 3.35837 | 1.54315 | 1.11354 | 2.2002 | 71.7 | -0.2519 | 0.0184 | 0.2702 | 1,060.854 | 0.151197 | -439.094697 | -439.08757 | -439.086626 | -439.126482 | 27.692 | C1CC2OC=NCC2O1 | C1=NCC2OCCC2O1 | false | C1CCC2CCCC2C1 | C1=NCC2OCCC2O1 | 127.143 | 32.589 | 0.2024 | 3 | 0 |
71,887 | 2.70606 | 1.8399 | 1.34039 | 0.8989 | 78.48 | -0.2085 | 0.0666 | 0.2751 | 1,023.6021 | 0.170374 | -403.09354 | -403.085511 | -403.084567 | -403.125403 | 32.312 | CC12CN3CC(C)(O1)C23 | CC12CN3CC(C)(O1)C32 | false | CC12CC3CC(C)(C1)C32 | C1C2OC3CN1C23 | 125.171 | 33.256 | 0.2318 | 2 | 0 |
40,735 | 3.61635 | 1.09215 | 1.02441 | 1.8183 | 81.34 | -0.2614 | 0.079 | 0.3404 | 1,253.8501 | 0.18432 | -387.065954 | -387.057908 | -387.056964 | -387.099006 | 31.464 | C1OC1C1CC2CC2C1 | C1C2CC(C3CO3)CC12 | false | C1CC1C1CC2CC2C1 | C1C2CC(C3CO3)CC12 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
32,654 | 2.10046 | 1.62591 | 0.98506 | 6.4507 | 79.63 | -0.2398 | -0.0555 | 0.1842 | 1,188.8902 | 0.136756 | -418.055243 | -418.046845 | -418.045901 | -418.088792 | 30.279 | CCN1C=CN=C1C=O | CCn1ccnc1C=O | false | CCC1CCCC1CC | c1c[nH]cn1 | 124.143 | 33.2885 | 0.7155 | 3 | 0 |
35,437 | 2.43675 | 1.42269 | 1.10232 | 4.1 | 81.03 | -0.2519 | 0.0121 | 0.2641 | 1,123.3083 | 0.123894 | -363.567185 | -363.559056 | -363.558112 | -363.599947 | 30.939 | C#CC12CC1CC2C#N | C#CC12CC1CC2C#N | true | CCC1CC2CC12CC | C1CC2CC12 | 117.151 | 33.093 | 1.16938 | 1 | 0 |
94,142 | 1.91959 | 1.73313 | 1.18649 | 3.0187 | 76.57 | -0.2504 | -0.0075 | 0.2428 | 1,085.2579 | 0.123899 | -396.868643 | -396.859658 | -396.858714 | -396.902293 | 33.249 | NC1CNC1(C#C)C#N | C#CC1(C#N)NCC1N | false | CCC1(CC)CCC1C | C1CNC1 | 121.143 | 33.1551 | -1.18752 | 3 | 2 |
114,153 | 5.19142 | 0.92203 | 0.85349 | 1.7866 | 81.82 | -0.2252 | 0.0283 | 0.2534 | 1,369.7449 | 0.145905 | -401.854463 | -401.845567 | -401.844623 | -401.888147 | 33.252 | COC1CC2(NC12)C#C | C#CC12CC(OC)C1N2 | false | CCC1CC2(CC)CC12 | C1CC2NC12 | 123.155 | 33.9017 | -0.2511 | 2 | 1 |
70,841 | 2.99364 | 1.73956 | 1.40751 | 0.0637 | 85.62 | -0.2321 | 0.0954 | 0.3275 | 1,019.7858 | 0.182721 | -349.896342 | -349.888627 | -349.887683 | -349.927714 | 32.301 | CC12CC3(C)C4C(C14)C23 | CC12CC3(C)C4C(C41)C23 | false | CC12CC3(C)C4C(C41)C23 | C1C2C3C1C1C2C31 | 120.195 | 34.791 | 1.9083 | 0 | 0 |
87,792 | 4.13758 | 1.0288 | 0.96354 | 1.407 | 77.19 | -0.2149 | 0.0671 | 0.282 | 1,284.7372 | 0.157274 | -422.966313 | -422.957743 | -422.956798 | -422.999641 | 33.377 | OC1CC11CC2(CC2)O1 | OC1CC12CC1(CC1)O2 | false | CC1CC12CC1(CC1)C2 | C1CC12CC1(CC1)O2 | 126.155 | 31.0218 | 0.4427 | 2 | 1 |
81,276 | 2.69961 | 1.49829 | 1.29433 | 1.7082 | 68.25 | -0.2377 | -0.021 | 0.2167 | 1,019.1231 | 0.136526 | -458.954844 | -458.947068 | -458.946124 | -458.986884 | 30.541 | OC1C2CC1C(=O)C2O | O=C1C(O)C2CC1C2O | false | CC1C(C)C2CC1C2C | O=C1CC2CC1C2 | 128.127 | 28.6176 | -1.073 | 3 | 2 |
114,701 | 2.93582 | 1.30505 | 1.14837 | 0.5702 | 78.74 | -0.2356 | 0.0884 | 0.324 | 1,189.1196 | 0.182141 | -424.223563 | -424.214675 | -424.213731 | -424.256845 | 34.142 | COC1CC2CC2(C)O1 | COC1CC2CC2(C)O1 | true | CCC1CC2CC2(C)C1 | C1CC2CC2O1 | 128.171 | 33.011 | 1.1578 | 2 | 0 |
71,252 | 2.23938 | 2.04274 | 1.62425 | 2.2112 | 77.8 | -0.2178 | 0.0548 | 0.2726 | 951.426 | 0.171874 | -403.093202 | -403.08539 | -403.084446 | -403.124807 | 31.979 | CC12CC3N(CC13O)C2 | CC12CC3N(C1)CC32O | false | CC12CC3CC1(C)C3C2 | C1C2CN3CC2C13 | 125.171 | 33.0348 | -0.1747 | 2 | 1 |
60,769 | 4.46109 | 0.8043 | 0.69737 | 2.8195 | 68.3 | -0.2606 | -0.0444 | 0.2163 | 1,517.7894 | 0.12108 | -475.079257 | -475.069468 | -475.068523 | -475.116108 | 32.598 | CN(C=O)C(=O)CC=O | CN(C=O)C(=O)CC=O | true | CCCC(C)C(C)CC | 129.115 | 29.515 | -0.8098 | 3 | 0 | |
45,269 | 3.18013 | 1.74792 | 1.40801 | 5.379 | 63.38 | -0.2716 | 0.0102 | 0.2818 | 904.7419 | 0.114258 | -457.777775 | -457.771288 | -457.770344 | -457.808797 | 25.42 | O=C1OC2CC3OC3C12 | O=C1OC2CC3OC3C12 | true | CC1CC2CC3CC3C12 | O=C1OC2CC3OC3C12 | 126.111 | 26.648 | -0.3009 | 3 | 0 |
61,015 | 2.81485 | 1.2097 | 0.9554 | 1.9098 | 75.63 | -0.242 | -0.0276 | 0.2145 | 1,254.71 | 0.157233 | -422.988875 | -422.979961 | -422.979017 | -423.023471 | 32.656 | CC(C=O)C1OC2CC12 | CC(C=O)C1OC2CC21 | false | CCC(C)C1CC2CC21 | C1OC2CC12 | 126.155 | 31.996 | 0.6087 | 2 | 0 |
105,248 | 2.68927 | 1.27453 | 1.00197 | 2.869 | 71.44 | -0.2642 | 0.0746 | 0.3388 | 1,226.8483 | 0.157179 | -460.11485 | -460.105557 | -460.104613 | -460.148977 | 34.235 | CC1OC1(CO)C1CO1 | CC1OC1(CO)C1CO1 | true | CCC1(C2CC2)CC1C | C1OC1C1CO1 | 130.143 | 30.1038 | -0.465 | 3 | 1 |
65,259 | 3.09743 | 1.02381 | 0.99286 | 0.0977 | 92.01 | -0.2574 | 0.0795 | 0.3369 | 1,394.5933 | 0.230481 | -352.366208 | -352.35667 | -352.355726 | -352.401254 | 36.728 | CC1(CC1)C1CCCC1 | CC1(C2CCCC2)CC1 | false | CC1(C2CCCC2)CC1 | C1CCC(C2CC2)C1 | 124.227 | 39.299 | 2.9767 | 0 | 0 |
78,696 | 5.17597 | 1.11331 | 1.09921 | 1.5647 | 85.1 | -0.2223 | 0.0878 | 0.3102 | 1,199.9737 | 0.171008 | -365.894369 | -365.886693 | -365.885749 | -365.926138 | 31.121 | CC1C2C3N1C2C31CC1 | CC1C2C3N1C2C31CC1 | true | CC1C2C3C1C2C31CC1 | C1C2C3N1C2C31CC1 | 121.183 | 34.034 | 0.8513 | 1 | 0 |
48,098 | 3.95513 | 1.02289 | 0.89604 | 3.3819 | 59.89 | -0.272 | -0.1193 | 0.1527 | 1,218.9957 | 0.086731 | -493.731233 | -493.723007 | -493.722063 | -493.765946 | 27.902 | O=CC(=O)C1CC(=O)O1 | O=CC(=O)C1CC(=O)O1 | true | CCC(C)C1CC(C)C1 | O=C1CCO1 | 128.083 | 25.568 | -0.9301 | 4 | 0 |
128,054 | 4.4276 | 1.0548 | 0.85639 | 3.3211 | 74.19 | -0.2158 | -0.0175 | 0.1983 | 1,295.7018 | 0.126161 | -430.254655 | -430.245949 | -430.245005 | -430.289769 | 30.374 | CNC(=N)C1=CNN=N1 | CNC(=N)c1c[nH]nn1 | false | CCC(C)C1CCCC1 | c1c[nH]nn1 | 125.135 | 32.2711 | -0.65053 | 3 | 3 |
22,837 | 3.21216 | 1.21759 | 0.92484 | 0.7409 | 89.88 | -0.2128 | -0.0547 | 0.1581 | 1,244.759 | 0.149406 | -401.929289 | -401.921252 | -401.920308 | -401.961997 | 31.207 | ON=C1CCC=CC=C1 | ON=C1C=CC=CCC1 | false | CCC1CCCCCC1 | N=C1C=CC=CCC1 | 123.155 | 36.7355 | 1.7228 | 2 | 1 |
100,689 | 2.44018 | 1.08002 | 0.91855 | 1.3778 | 78.07 | -0.2508 | 0.065 | 0.3157 | 1,403.7578 | 0.202118 | -462.550082 | -462.538738 | -462.537794 | -462.586172 | 41.702 | COC(C)(C)C(O)CO | COC(C)(C)C(O)CO | true | CCC(C)C(C)(C)CC | 134.175 | 34.1806 | -0.2354 | 3 | 2 | |
16,423 | 3.27562 | 2.01025 | 1.62563 | 1.6097 | 73.24 | -0.2543 | 0.0722 | 0.3265 | 875.6462 | 0.18041 | -349.003708 | -348.996765 | -348.995821 | -349.034387 | 28.696 | OC1CCC2CC1C2 | OC1CCC2CC1C2 | true | CC1CCC2CC1C2 | C1CC2CC(C1)C2 | 112.172 | 31.4548 | 1.1673 | 1 | 1 |
60,697 | 6.10249 | 0.62903 | 0.60111 | 2.3877 | 75.61 | -0.2651 | -0.077 | 0.1881 | 1,745.001 | 0.123073 | -434.095339 | -434.085729 | -434.084785 | -434.131474 | 33.163 | NC(C=O)=NCCC#N | N#CCCN=C(N)C=O | false | CCCCCC(C)CC | 125.131 | 32.7834 | -0.54382 | 3 | 1 | |
127,246 | 5.30502 | 0.73846 | 0.68804 | 2.3704 | 79.61 | -0.2293 | 0.024 | 0.2533 | 1,647.6505 | 0.159931 | -419.223779 | -419.214257 | -419.213313 | -419.259608 | 33.167 | CN1C=C(CCO)C=N1 | Cn1cc(CCO)cn1 | false | CCCC1CCC(C)C1 | c1cn[nH]c1 | 126.159 | 33.9978 | -0.0451 | 3 | 1 |
90,769 | 2.93631 | 1.27807 | 1.04091 | 1.5846 | 85.14 | -0.2384 | 0.0808 | 0.3192 | 1,268.4812 | 0.206837 | -388.299502 | -388.290605 | -388.289661 | -388.333259 | 34.602 | CC1OC2C1CCC2C | CC1CCC2C(C)OC12 | false | CC1CC2C(C)CCC12 | C1CC2COC2C1 | 126.199 | 36.223 | 1.8198 | 1 | 0 |
64,015 | 1.85495 | 1.73459 | 1.4419 | 0.094 | 92.61 | -0.2342 | 0.0284 | 0.2625 | 1,147.7634 | 0.228122 | -352.379154 | -352.36941 | -352.368466 | -352.412201 | 39.908 | CC1(C)CC=CC1(C)C | CC1(C)C=CCC1(C)C | false | CC1(C)CCCC1(C)C | C1=CCCC1 | 124.227 | 41.319 | 2.9987 | 0 | 0 |
63,466 | 2.66815 | 1.35439 | 1.05019 | 2.1939 | 82.09 | -0.2408 | 0.086 | 0.3269 | 1,237.3444 | 0.191586 | -404.315516 | -404.305249 | -404.304305 | -404.350385 | 38.068 | CC1(C)OC1(C)C1CN1 | CC1(C)OC1(C)C1CN1 | true | CC1(C)CC1(C)C1CC1 | C1NC1C1CO1 | 127.187 | 35.3597 | 0.5257 | 2 | 1 |
56,909 | 2.52789 | 1.17276 | 0.94593 | 2.5705 | 83.3 | -0.2653 | 0.0251 | 0.2904 | 1,331.5285 | 0.181614 | -383.270876 | -383.260656 | -383.259712 | -383.305926 | 37.853 | CC1(C)CC1C(N)C#N | CC1(C)CC1C(N)C#N | true | CCC(C)C1CC1(C)C | C1CC1 | 124.187 | 35.4764 | 0.88338 | 2 | 1 |
106,812 | 2.42172 | 1.45735 | 1.09601 | 1.485 | 78.27 | -0.25 | 0.0697 | 0.3197 | 1,190.3282 | 0.182173 | -424.219432 | -424.210348 | -424.209404 | -424.252922 | 34.939 | CCC12CC1(O)COC2 | CCC12COCC1(O)C2 | false | CCC12CCCC1(C)C2 | C1OCC2CC12 | 128.171 | 33.1098 | 0.5478 | 2 | 1 |
2,057 | 5.04747 | 2.72562 | 1.82082 | 1.3859 | 50.9 | -0.2421 | -0.0374 | 0.2046 | 641.4597 | 0.090725 | -360.53251 | -360.52635 | -360.525406 | -360.563693 | 21.157 | O=C1COC=NC1 | O=C1CN=COC1 | false | CC1CCCCC1 | O=C1CN=COC1 | 99.089 | 24.318 | -0.386 | 3 | 0 |
131,901 | 4.52207 | 1.08412 | 0.87536 | 5.4951 | 75.12 | -0.2111 | -0.0722 | 0.1389 | 1,222.655 | 0.10212 | -469.958494 | -469.950719 | -469.949775 | -469.990932 | 28.964 | NC1=CNC(=C1)N(=O)=O | Nc1c[nH]c([N+](=O)[O-])c1 | false | CC1CCC(C(C)C)C1 | c1cc[nH]c1 | 127.103 | 31.8595 | 0.5051 | 3 | 2 |
78,987 | 2.69893 | 1.90804 | 1.47191 | 1.2835 | 77.62 | -0.2187 | 0.0589 | 0.2776 | 956.0841 | 0.159152 | -385.815604 | -385.808027 | -385.807083 | -385.847195 | 30.889 | CC1C2C3C4C3C2(O)C14 | CC1C2C3C4C1C2(O)C34 | false | CC1C2C3C4C1C2(C)C34 | C1C2C3C1C1C2C31 | 122.167 | 31.5638 | 0.489 | 1 | 1 |
32,994 | 4.92338 | 0.89611 | 0.76674 | 3.4841 | 88.43 | -0.2018 | -0.0107 | 0.1911 | 1,493.0016 | 0.161699 | -382.128807 | -382.120347 | -382.119402 | -382.162289 | 31.776 | CCNC1=CN=CC=C1 | CCNc1cccnc1 | false | CCCC1CCCCC1 | c1ccncc1 | 122.171 | 38.4007 | 1.5134 | 2 | 1 |
5,469 | 3.73777 | 1.96174 | 1.28652 | 4.686 | 61.1 | -0.2318 | -0.0275 | 0.2043 | 841.4696 | 0.074822 | -393.636813 | -393.63039 | -393.629446 | -393.667478 | 23.567 | OC1=C(NC=N1)C#N | N#Cc1[nH]cnc1O | false | CCC1CCCC1C | c1c[nH]cn1 | 109.088 | 24.9675 | -0.01302 | 3 | 2 |
75,514 | 2.5172 | 1.62316 | 1.03152 | 5.4635 | 83.93 | -0.2076 | -0.0454 | 0.1622 | 1,148.0858 | 0.149142 | -401.979887 | -401.971431 | -401.970487 | -402.012848 | 31.95 | CC1=CNCC=CC1=O | CC1=CNCC=CC1=O | true | CC1CCCCCC1C | O=C1C=CCNC=C1 | 123.155 | 35.9067 | 0.6187 | 2 | 1 |
51,274 | 3.23519 | 1.14729 | 0.88281 | 5.3345 | 72.49 | -0.2142 | -0.0443 | 0.17 | 1,260.7288 | 0.123387 | -437.944767 | -437.936421 | -437.935477 | -437.978478 | 30.3 | O=CCC1=CCC(=O)N1 | O=CCC1=CCC(=O)N1 | true | CCCC1CCC(C)C1 | O=C1CC=CN1 | 125.127 | 31.5237 | -0.0208 | 2 | 1 |
105,019 | 2.10427 | 1.37619 | 1.26329 | 2.3154 | 76.81 | -0.2651 | 0.0347 | 0.2998 | 1,142.1957 | 0.157281 | -422.965891 | -422.956314 | -422.95537 | -422.999978 | 36.367 | OCC1(CC1)C(O)C#C | C#CC(O)C1(CO)CC1 | false | CCC(C)C1(CC)CC1 | C1CC1 | 126.155 | 33.5926 | -0.247 | 2 | 2 |
76,777 | 2.40663 | 1.58378 | 1.12288 | 3.1105 | 69.86 | -0.247 | -0.0448 | 0.2021 | 1,101.6423 | 0.133316 | -458.938881 | -458.929842 | -458.928898 | -458.97301 | 32.633 | CC1C(O)C2(CO2)C1=O | CC1C(=O)C2(CO2)C1O | false | CC1C(C)C2(CC2)C1C | O=C1CCC12CO2 | 128.127 | 28.8608 | -0.6649 | 3 | 1 |
18,943 | 6.78172 | 1.52296 | 1.45937 | 1.4291 | 71.43 | -0.2388 | 0.0407 | 0.2796 | 866.3181 | 0.119005 | -325.385638 | -325.37931 | -325.378365 | -325.415936 | 25.139 | C#CC1C2C3CN2C13 | C#CC1C2C3CN2C13 | true | CCC1C2C3CC2C13 | C1C2C3CN2C13 | 105.14 | 30.095 | -0.068 | 1 | 0 |
30,672 | 4.17799 | 0.9729 | 0.81594 | 2.5323 | 74.98 | -0.2102 | 0.0263 | 0.2366 | 1,366.5461 | 0.149002 | -439.112929 | -439.104277 | -439.103333 | -439.14694 | 32.592 | OCC(O)C1=CC=CN1 | OCC(O)c1ccc[nH]1 | false | CCC(C)C1CCCC1 | c1cc[nH]c1 | 127.143 | 32.8383 | 0.0404 | 2 | 3 |
12,806 | 3.39478 | 2.09713 | 1.60742 | 1.2966 | 73.31 | -0.2317 | 0.0151 | 0.2468 | 860.415 | 0.154509 | -347.793217 | -347.78595 | -347.785006 | -347.824257 | 28.614 | CC12CC1OCC=C2 | CC12C=CCOC1C2 | false | CC12CCCCC1C2 | C1=CC2CC2OC1 | 110.156 | 31.604 | 1.3514 | 1 | 0 |
52,424 | 6.94048 | 0.49559 | 0.48829 | 4.598 | 78.57 | -0.2434 | 0.0091 | 0.2525 | 2,203.7177 | 0.169403 | -440.27058 | -440.260705 | -440.259761 | -440.307751 | 33.913 | O=COCCCN1CC1 | O=COCCCN1CC1 | true | CCCCCCC1CC1 | C1CN1 | 129.159 | 33.073 | -0.1349 | 3 | 0 |
102,823 | 2.64398 | 0.98666 | 0.78664 | 2.8102 | 80.1 | -0.2411 | -0.0192 | 0.2218 | 1,487.6279 | 0.17973 | -424.207914 | -424.197627 | -424.196682 | -424.244463 | 36.122 | COC(CC=O)C1CC1 | COC(CC=O)C1CC1 | true | CCCC(CC)C1CC1 | C1CC1 | 128.171 | 34.202 | 1.0004 | 2 | 0 |
33,610 | 5.28263 | 1.28476 | 1.28039 | 2.854 | 69.81 | -0.2721 | 0.0105 | 0.2827 | 960.457 | 0.102649 | -399.476817 | -399.470759 | -399.469814 | -399.507317 | 24.432 | N#CC12C3C1C1OC3C21 | N#CC12C3C4OC3C1C42 | false | CCC12C3C4CC3C1C42 | O1C2C3C1C1C2C31 | 119.123 | 27.177 | 0.15318 | 2 | 0 |
51,657 | 5.18289 | 0.84476 | 0.79454 | 5.4278 | 73.58 | -0.2522 | 0.0115 | 0.2636 | 1,421.6415 | 0.148693 | -439.089729 | -439.08165 | -439.080706 | -439.123759 | 29.839 | O=COC1CC2NC2C1 | O=COC1CC2NC2C1 | true | CCCC1CC2CC2C1 | C1CC2NC2C1 | 127.143 | 30.8827 | -0.3378 | 3 | 1 |
98,285 | 2.51823 | 1.02319 | 0.84045 | 3.0598 | 82.86 | -0.2358 | -0.0137 | 0.2221 | 1,482.7322 | 0.192164 | -404.347154 | -404.336581 | -404.335637 | -404.383962 | 37.572 | CCC(=O)C(C)C1CN1 | CCC(=O)C(C)C1CN1 | true | CCC(C)C(C)C1CC1 | C1CN1 | 127.187 | 36.2527 | 0.5734 | 2 | 1 |
29,444 | 3.1004 | 1.59269 | 1.06603 | 1.8602 | 85.56 | -0.1781 | 0.0181 | 0.1961 | 1,113.4333 | 0.150049 | -364.862927 | -364.855307 | -364.854363 | -364.894653 | 30.329 | CC1=CCC2=C1C=CN2 | CC1=CCc2[nH]ccc21 | false | CC1CCC2CCCC12 | C1=Cc2cc[nH]c2C1 | 119.167 | 38.1477 | 1.9741 | 0 | 1 |
112,205 | 2.54024 | 1.23774 | 0.93594 | 1.3475 | 77.03 | -0.2421 | -0.0235 | 0.2186 | 1,269.563 | 0.157759 | -423.017112 | -423.007975 | -423.007031 | -423.051601 | 33.714 | OCC1CC(=O)C11CC1 | O=C1CC(CO)C12CC2 | false | CCC1CC(C)C12CC2 | O=C1CCC12CC2 | 126.155 | 31.8668 | 0.3479 | 2 | 1 |
16,749 | 4.71704 | 1.58983 | 1.40585 | 5.1894 | 65.85 | -0.2383 | 0.0307 | 0.2691 | 893.1939 | 0.133159 | -379.926943 | -379.920156 | -379.919212 | -379.958503 | 25.448 | O=CN1CC2NC2C1 | O=CN1CC2NC2C1 | true | CCC1CC2CC2C1 | C1NCC2NC12 | 112.132 | 28.3487 | -1.2012 | 2 | 1 |
40,706 | 3.38491 | 1.07443 | 0.94065 | 3.0769 | 73.09 | -0.255 | 0.064 | 0.319 | 1,278.3484 | 0.14732 | -438.999693 | -438.991353 | -438.990409 | -439.033557 | 30.591 | C1OC1C1NC1C1CO1 | C1OC1C1NC1C1CO1 | true | C1CC1C1CC1C1CC1 | C1OC1C1NC1C1CO1 | 127.143 | 30.1917 | -0.8756 | 3 | 1 |
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