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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
30,409 | 2.55574 | 1.61742 | 0.99664 | 6.4059 | 80.34 | -0.1912 | -0.006 | 0.1852 | 1,141.2163 | 0.125072 | -434.089429 | -434.08085 | -434.079906 | -434.124519 | 31.139 | CN=C1N=CNC=C1O | CN=c1nc[nH]cc1O | false | CCC1CCCCC1C | N=c1cc[nH]cn1 | 125.131 | 31.7395 | -0.3542 | 3 | 2 |
50,627 | 3.27146 | 1.1208 | 0.888 | 1.3682 | 74.55 | -0.2497 | -0.0361 | 0.2136 | 1,269.8432 | 0.148058 | -439.093436 | -439.084849 | -439.083905 | -439.128099 | 30.663 | O=CC1CCN=COC1 | O=CC1CCN=COC1 | true | CCC1CCCCCC1 | C1=NCCCCO1 | 127.143 | 33.482 | 0.2501 | 3 | 0 |
128,809 | 4.51413 | 0.94679 | 0.87094 | 2.2111 | 71.84 | -0.2596 | -0.0253 | 0.2343 | 1,365.3486 | 0.136181 | -451.300196 | -451.291188 | -451.290244 | -451.335384 | 30.498 | COCC1=NN(C)N=N1 | COCc1nnn(C)n1 | false | CCCC1CCC(C)C1 | c1nn[nH]n1 | 128.135 | 29.511 | -0.6435 | 5 | 0 |
106,921 | 3.951 | 1.09851 | 0.98661 | 4.8184 | 75.38 | -0.2589 | 0.0124 | 0.2713 | 1,245.4776 | 0.159951 | -423.068349 | -423.059986 | -423.059041 | -423.101475 | 31.633 | CCC12CC1C(=O)OC2 | CCC12COC(=O)C1C2 | false | CCC12CCC(C)C1C2 | O=C1OCC2CC12 | 126.155 | 31.79 | 0.9595 | 2 | 0 |
27,688 | 2.89964 | 1.2612 | 0.88476 | 1.6842 | 90.79 | -0.1719 | 0.0129 | 0.1849 | 1,287.5345 | 0.135407 | -380.885996 | -380.876536 | -380.875592 | -380.920003 | 35.135 | CC1=CC(N)=C(N1)C#C | C#Cc1[nH]c(C)cc1N | false | CCC1CC(C)CC1C | c1cc[nH]c1 | 120.155 | 37.8771 | 0.88662 | 1 | 2 |
36,972 | 5.76061 | 0.59373 | 0.56502 | 2.2993 | 80.99 | -0.2548 | 0.084 | 0.3388 | 1,987.4858 | 0.180978 | -424.173117 | -424.1635 | -424.162556 | -424.209405 | 34.18 | C(OCC1CO1)C1CC1 | C1CC1COCC1CO1 | false | C(CC1CC1)CC1CC1 | C1CC1COCC1CO1 | 128.171 | 33.283 | 0.8118 | 2 | 0 |
96,849 | 3.23878 | 1.08835 | 0.89947 | 2.8756 | 85.67 | -0.2374 | 0.0382 | 0.2755 | 1,392.7425 | 0.193514 | -404.382393 | -404.372444 | -404.3715 | -404.418099 | 36.357 | CN=C1CC(C)C(C)O1 | CN=C1CC(C)C(C)O1 | true | CCC1CC(C)C(C)C1 | N=C1CCCO1 | 127.187 | 37.687 | 1.4596 | 2 | 0 |
130,687 | 3.24022 | 1.39099 | 1.05541 | 2.6407 | 71.57 | -0.2132 | 0.0127 | 0.2259 | 1,112.562 | 0.126337 | -434.091416 | -434.083785 | -434.082841 | -434.124273 | 28.604 | O=C1NC=NN1C1CC1 | O=c1[nH]cnn1C1CC1 | false | CC1CCCC1C1CC1 | O=c1[nH]cnn1C1CC1 | 125.131 | 31.1187 | -0.0937 | 3 | 1 |
7,493 | 3.53677 | 1.19864 | 1.08768 | 1.4179 | 78.14 | -0.2511 | 0.074 | 0.3251 | 1,227.0471 | 0.199247 | -350.203784 | -350.194479 | -350.193535 | -350.237647 | 34.917 | CCCC1(O)CCC1 | CCCC1(O)CCC1 | true | CCCC1(C)CCC1 | C1CCC1 | 114.188 | 33.7088 | 1.7015 | 1 | 1 |
122,240 | 2.78351 | 0.83212 | 0.70899 | 3.7813 | 80.44 | -0.2971 | 0.0046 | 0.3017 | 1,658.1321 | 0.169031 | -403.147226 | -403.13722 | -403.136275 | -403.183183 | 35.486 | CCCCC1(CO1)C#N | CCCCC1(C#N)CO1 | false | CCCCC1(CC)CC1 | C1CO1 | 125.171 | 33.821 | 1.46918 | 2 | 0 |
70,868 | 2.91184 | 1.55174 | 1.2085 | 2.4062 | 75.27 | -0.219 | 0.0626 | 0.2816 | 1,069.5443 | 0.157782 | -422.974197 | -422.965765 | -422.964821 | -423.006242 | 34.101 | CC12CC3(O)C1C3(O)C2 | CC12CC3(O)C1C3(O)C2 | true | CC12CC3(C)C1C3(C)C2 | C1C2CC3C1C23 | 126.155 | 30.7306 | -0.1079 | 2 | 2 |
112,743 | 2.41989 | 1.19838 | 0.92433 | 1.5571 | 85.93 | -0.251 | 0.0778 | 0.3288 | 1,376.6444 | 0.204885 | -388.271194 | -388.261446 | -388.260502 | -388.305797 | 37.27 | CCC1CC(O)C11CC1 | CCC1CC(O)C12CC2 | false | CCC1CC(C)C12CC2 | C1CC2(C1)CC2 | 126.199 | 36.0718 | 1.5574 | 1 | 1 |
40,379 | 3.90093 | 1.32801 | 1.19996 | 2.2843 | 78.94 | -0.195 | 0.0781 | 0.2731 | 1,082.1242 | 0.159715 | -381.93997 | -381.932477 | -381.931533 | -381.971866 | 30.502 | C1CN1C12CC1C1NC21 | C1CN1C12CC1C1NC12 | false | C1CC1C12CC1C1CC12 | C1CN1C12CC1C1NC12 | 122.171 | 33.1227 | -0.5853 | 2 | 1 |
68,674 | 2.3436 | 1.77674 | 1.40628 | 3.2718 | 74.9 | -0.2222 | -0.0188 | 0.2033 | 1,011.0929 | 0.15983 | -423.029169 | -423.021086 | -423.020142 | -423.061424 | 31.41 | CC12CC(OCC1)C2=O | CC12CCOC(C1)C2=O | false | CC1C2CCCC1(C)C2 | O=C1C2CCOC1C2 | 126.155 | 32.088 | 0.7544 | 2 | 0 |
129,880 | 4.5856 | 0.86618 | 0.78466 | 2.6601 | 73.84 | -0.2029 | -0.0358 | 0.1671 | 1,416.4276 | 0.124484 | -434.080508 | -434.071774 | -434.07083 | -434.115418 | 30.844 | NC1=CN(CC=O)N=C1 | Nc1cnn(CC=O)c1 | false | CCCC1CCC(C)C1 | c1cn[nH]c1 | 125.131 | 32.7034 | -0.3358 | 4 | 1 |
101,597 | 4.67839 | 0.68895 | 0.62549 | 2.1311 | 73.19 | -0.2587 | 0.0281 | 0.2868 | 1,773.8232 | 0.169389 | -477.420225 | -477.409851 | -477.408907 | -477.456198 | 37.031 | COC(=N)CC(O)CO | COC(=N)CC(O)CO | true | CCC(C)CC(C)CC | 133.147 | 32.4453 | -0.64663 | 4 | 3 | |
31,234 | 1.77829 | 1.76809 | 0.99937 | 1.279 | 74.31 | -0.2359 | -0.0039 | 0.232 | 1,209.8015 | 0.14779 | -439.119091 | -439.109999 | -439.109055 | -439.154286 | 32.235 | CCC1=C(CO)OC=N1 | CCc1ncoc1CO | false | CCC1CCCC1CC | c1cocn1 | 127.143 | 31.8038 | 0.7293 | 3 | 1 |
23,817 | 3.37132 | 2.29917 | 1.36695 | 2.3205 | 52.92 | -0.267 | -0.081 | 0.186 | 773.906 | 0.059838 | -458.537149 | -458.531185 | -458.530241 | -458.567477 | 21.793 | FC1=CON=CC1=O | O=c1cnocc1F | false | CC1CCCCC1C | O=c1cconc1 | 115.063 | 22.731 | 0.1739 | 3 | 0 |
41,434 | 3.78979 | 1.90252 | 1.5236 | 1.8082 | 70.19 | -0.2385 | 0.0935 | 0.332 | 861.9925 | 0.139092 | -421.768525 | -421.762723 | -421.761779 | -421.798357 | 25.064 | C1OC23COC4C2C1C34 | C1OC23COC4C2C1C43 | false | C1CC23CCC4C2C1C43 | C1OC23COC4C2C1C43 | 124.139 | 28.893 | 0.03 | 2 | 0 |
59,964 | 2.60373 | 0.94694 | 0.82988 | 2.9107 | 83 | -0.2374 | -0.0105 | 0.2269 | 1,532.3687 | 0.200586 | -425.453566 | -425.441951 | -425.441007 | -425.49185 | 41.086 | CC(C)OC(C)C(C)=O | CC(=O)C(C)OC(C)C | false | CC(C)CC(C)C(C)C | 130.187 | 36.364 | 1.3889 | 2 | 0 | |
88,029 | 2.37594 | 1.35404 | 1.10366 | 1.0808 | 81.68 | -0.2306 | 0.0372 | 0.2678 | 1,196.8779 | 0.156987 | -385.822614 | -385.813436 | -385.812491 | -385.856655 | 34.34 | CC1CC11OCC1C#C | C#CC1COC12CC2C | false | CCC1CCC12CC2C | C1CC2(CC2)O1 | 122.167 | 34.787 | 1.0446 | 1 | 0 |
37,243 | 3.53561 | 1.50066 | 1.3601 | 1.0062 | 78.48 | -0.2187 | 0.0614 | 0.2801 | 1,005.5233 | 0.161318 | -381.961521 | -381.954497 | -381.953553 | -381.992703 | 29.099 | C1C2C1N1CC3(CN3)C21 | C1C2C1N1CC3(CN3)C21 | true | C1C2C1C1C2CC12CC2 | C1C2C1N1CC3(CN3)C21 | 122.171 | 33.1227 | -0.5853 | 2 | 1 |
99,358 | 7.3314 | 0.56667 | 0.53265 | 3.0891 | 70.48 | -0.2569 | -0.0013 | 0.2556 | 1,962.3666 | 0.13473 | -455.184764 | -455.174515 | -455.173571 | -455.222345 | 33.885 | NCC(=O)OCCC#N | N#CCCOC(=O)CN | false | CCCCCC(C)CC | 128.131 | 30.2434 | -0.59802 | 4 | 1 | |
32,195 | 2.70964 | 1.45673 | 1.0171 | 1.8855 | 81.7 | -0.2465 | -0.0211 | 0.2254 | 1,170.0873 | 0.149268 | -402.009809 | -402.001431 | -402.000487 | -402.042896 | 31.435 | CC1=CC=CN=C1CO | Cc1cccnc1CO | false | CCC1CCCCC1C | c1ccncc1 | 123.155 | 34.8968 | 0.88232 | 2 | 1 |
133,744 | 2.30154 | 1.20858 | 1.16566 | 2.0641 | 67.2 | -0.3279 | 0.0772 | 0.4051 | 1,198.7358 | 0.165097 | -534.680735 | -534.670538 | -534.669594 | -534.71565 | 37.741 | CCC(C)(C)C(F)(F)F | CCC(C)(C)C(F)(F)F | true | CCC(C)(C)C(C)(C)C | 140.148 | 30.127 | 2.9849 | 0 | 0 | |
60,926 | 2.64859 | 1.12737 | 0.90653 | 2.8061 | 77.42 | -0.2267 | -0.0404 | 0.1863 | 1,332.1812 | 0.167717 | -440.254456 | -440.244247 | -440.243303 | -440.29003 | 36.475 | CC1C(C(O)C=O)N1C | CC1C(C(O)C=O)N1C | true | CCC(C)C1C(C)C1C | C1CN1 | 129.159 | 33.0838 | -0.7513 | 3 | 1 |
123,153 | 2.14984 | 1.09904 | 0.81189 | 2.5368 | 80.02 | -0.2427 | 0.0766 | 0.3193 | 1,515.7646 | 0.203103 | -462.540222 | -462.529146 | -462.528201 | -462.57714 | 39.347 | COCCOCC(C)O | COCCOCC(C)O | true | CCCCCCC(C)C | 134.175 | 34.3758 | 0.0302 | 3 | 1 | |
33,225 | 5.60678 | 0.81807 | 0.73541 | 2.0001 | 67.64 | -0.2308 | 0.0049 | 0.2357 | 1,474.8799 | 0.124508 | -475.031278 | -475.022888 | -475.021943 | -475.066298 | 29.537 | OCCOC1=CN=CO1 | OCCOc1cnco1 | false | CCCCC1CCCC1 | c1cocn1 | 129.115 | 29.0838 | 0.0457 | 4 | 1 |
74,537 | 4.71439 | 1.47234 | 1.31105 | 1.6229 | 81.52 | -0.2136 | 0.0007 | 0.2143 | 1,004.1078 | 0.148494 | -364.692784 | -364.685978 | -364.685034 | -364.723569 | 28.273 | CC1=CC23CC4C2C1N34 | CC1=CC23CC4C2C1N43 | false | CC1CC23CC4C2C1C43 | C1=CC23CC4C2C1N43 | 119.167 | 34.01 | 0.7714 | 1 | 0 |
26,927 | 2.45185 | 1.624 | 0.98296 | 5.5174 | 76.74 | -0.1998 | -0.0357 | 0.1641 | 1,142.8283 | 0.124735 | -437.949904 | -437.941483 | -437.940539 | -437.983421 | 30.991 | CC1=C(C=O)C(O)=CN1 | Cc1[nH]cc(O)c1C=O | false | CCC1C(C)CCC1C | c1cc[nH]c1 | 125.127 | 32.582 | 0.84122 | 2 | 2 |
34,195 | 3.84521 | 1.38629 | 1.22226 | 0.8275 | 85.85 | -0.244 | 0.042 | 0.2861 | 1,063.5718 | 0.160289 | -348.684476 | -348.677108 | -348.676164 | -348.715874 | 30.569 | C#CC12CC3CC(C1)C23 | C#CC12CC3CC(C1)C32 | false | CCC12CC3CC(C1)C32 | C1C2CC3CC1C23 | 118.179 | 35.587 | 1.6657 | 0 | 0 |
12,751 | 3.26175 | 1.83847 | 1.48257 | 2.0648 | 70.81 | -0.2452 | 0.0452 | 0.2904 | 898.8378 | 0.128363 | -346.537382 | -346.529594 | -346.52865 | -346.56924 | 29.463 | CC12OC1CC2C#C | C#CC1CC2OC12C | false | CCC1CC2CC12C | C1CC2OC12 | 108.14 | 30.218 | 0.797 | 1 | 0 |
112,010 | 2.53847 | 1.37236 | 1.07085 | 1.3434 | 83.51 | -0.2259 | 0.0186 | 0.2445 | 1,220.1901 | 0.18223 | -387.086716 | -387.077792 | -387.076848 | -387.120046 | 34.863 | CCC1C=CC2CC12O | CCC1C=CC2CC12O | true | CCC1CCC2CC12C | C1=CC2CC2C1 | 124.183 | 35.9778 | 1.3334 | 1 | 1 |
84,318 | 3.20662 | 1.42104 | 1.09411 | 3.4079 | 74.96 | -0.2394 | -0.0512 | 0.1883 | 1,082.779 | 0.136937 | -421.842048 | -421.834293 | -421.833348 | -421.874302 | 30.125 | OC1C=CC(=O)C2CC12 | O=C1C=CC(O)C2CC12 | false | CC1CCC(C)C2CC12 | O=C1C=CCC2CC12 | 124.139 | 31.7508 | 0.1223 | 2 | 1 |
22,887 | 2.19216 | 1.59178 | 1.06742 | 1.1635 | 70.1 | -0.2524 | -0.0174 | 0.235 | 1,113.2976 | 0.123036 | -474.969798 | -474.960981 | -474.960036 | -475.003467 | 32.701 | ON=C1C(O)C=CC1O | ON=C1C(O)C=CC1O | true | CCC1C(C)CCC1C | N=C1CC=CC1 | 129.115 | 30.3751 | -0.8918 | 4 | 3 |
37,493 | 3.34867 | 2.16699 | 1.91163 | 1.2259 | 83.3 | -0.1873 | -0.0664 | 0.1208 | 813.2654 | 0.162602 | -348.627009 | -348.621268 | -348.620324 | -348.656463 | 26.359 | C1C2C3C1C1C=C3CC21 | C1=C2CC3C1C1CC3C21 | false | C1C2CC3C1C1CC3C21 | C1=C2CC3C1C1CC3C21 | 118.179 | 34.767 | 1.8284 | 0 | 0 |
16,781 | 3.70239 | 2.15356 | 1.47981 | 1.4615 | 61.06 | -0.2555 | -0.0251 | 0.2304 | 795.8323 | 0.098335 | -394.79932 | -394.793158 | -394.792214 | -394.829611 | 23.816 | N=C1NC(=O)C2NC12 | N=C1NC(=O)C2NC12 | true | CC1CC(C)C2CC12 | N=C1NC(=O)C2NC12 | 111.104 | 26.5811 | -1.56613 | 3 | 3 |
75,435 | 2.50951 | 1.34388 | 1.10237 | 1.2586 | 87.92 | -0.2316 | 0.0304 | 0.2621 | 1,252.6709 | 0.204629 | -388.316969 | -388.307374 | -388.30643 | -388.350471 | 37.582 | CC1=CCOC(C)(C)C1 | CC1=CCOC(C)(C)C1 | true | CC1CCCC(C)(C)C1 | C1=CCOCC1 | 126.199 | 38.405 | 2.1316 | 1 | 0 |
2,861 | 6.36406 | 1.335 | 1.27528 | 2.0593 | 60.87 | -0.2617 | 0.0794 | 0.3411 | 987.6582 | 0.147123 | -346.831692 | -346.823566 | -346.822622 | -346.864591 | 28.582 | CCC1OC1CO | CCC1OC1CO | true | CCC1CC1CC | C1CO1 | 102.133 | 26.0378 | 0.1561 | 2 | 1 |
111,620 | 2.61783 | 1.58078 | 1.30603 | 2.144 | 77.16 | -0.2286 | 0.0684 | 0.2971 | 1,050.9204 | 0.173153 | -403.089119 | -403.081323 | -403.080379 | -403.121213 | 31.394 | OCC1C2CC3CC3N12 | OCC1C2CC3CC3N12 | true | CCC1C2CC3CC3C12 | C1C2CC2N2CC12 | 125.171 | 33.0128 | -0.1763 | 2 | 1 |
105,868 | 1.94323 | 1.40993 | 1.24832 | 1.444 | 86.29 | -0.2464 | 0.0688 | 0.3152 | 1,222.0836 | 0.204896 | -388.26054 | -388.250562 | -388.249617 | -388.295056 | 37.686 | CC1C2CC(C)C12CO | CC1CC2C(C)C12CO | false | CCC12C(C)CC1C2C | C1CC2CC12 | 126.199 | 35.9538 | 1.2708 | 1 | 1 |
35,439 | 2.56632 | 1.41966 | 1.10773 | 4.0874 | 73.61 | -0.2572 | -0.0116 | 0.2456 | 1,085.1994 | 0.099379 | -399.475206 | -399.467316 | -399.466372 | -399.507783 | 29.524 | C#CC12CC1OC2C#N | C#CC12CC1OC2C#N | true | CCC1CC2CC12CC | C1OC2CC12 | 119.123 | 30.157 | 0.30068 | 2 | 0 |
28,887 | 2.33082 | 1.81859 | 1.02914 | 3.2938 | 79.86 | -0.2016 | 0.002 | 0.2036 | 1,120.5565 | 0.137456 | -418.075001 | -418.066579 | -418.065634 | -418.107457 | 32.465 | CC1=C(O)C(N)=CN=C1 | Cc1cncc(N)c1O | false | CC1CCCC(C)C1C | c1ccncc1 | 124.143 | 35.0512 | 0.67782 | 3 | 2 |
75,256 | 2.79571 | 1.66849 | 1.37244 | 1.798 | 80 | -0.2217 | 0.017 | 0.2387 | 1,017.489 | 0.159947 | -385.845593 | -385.837972 | -385.837028 | -385.87721 | 30.65 | CC1=CCC23CC12CO3 | CC1=CCC23CC12CO3 | true | CC1CCC23CCC12C3 | C1=CC23COC2(C1)C3 | 122.167 | 34.107 | 1.4955 | 1 | 0 |
33,410 | 1.95331 | 1.44928 | 0.88974 | 3.2353 | 79.73 | -0.2609 | 0.0253 | 0.2861 | 1,308.1916 | 0.159749 | -382.038772 | -382.029803 | -382.028859 | -382.073336 | 32.779 | N#CC(C1CC1)C1CN1 | N#CC(C1CC1)C1CN1 | true | CCC(C1CC1)C1CC1 | C1CC1CC1CN1 | 122.171 | 33.6177 | 0.50798 | 2 | 1 |
13,462 | 3.52717 | 1.20013 | 1.08613 | 2.2473 | 76.29 | -0.2142 | 0.0768 | 0.2909 | 1,215.1661 | 0.186532 | -366.215538 | -366.205676 | -366.204732 | -366.250487 | 34.643 | COCC1C(C)N1C | COCC1C(C)N1C | true | CCCC1C(C)C1C | C1CN1 | 115.176 | 32.889 | 0.3353 | 2 | 0 |
48,017 | 4.00448 | 0.73183 | 0.65468 | 4.4635 | 77.38 | -0.2623 | -0.0666 | 0.1957 | 1,624.7664 | 0.098613 | -436.64233 | -436.633534 | -436.63259 | -436.677653 | 29.772 | O=CC#CC1NCC1=O | O=CC#CC1NCC1=O | true | CCCCC1CCC1C | O=C1CNC1 | 123.111 | 30.6377 | -1.2704 | 3 | 1 |
31,400 | 3.57881 | 1.14127 | 0.91979 | 3.1836 | 74.82 | -0.2602 | -0.0629 | 0.1973 | 1,251.214 | 0.12486 | -437.956907 | -437.948878 | -437.947933 | -437.990104 | 29.349 | CCC1=CC(=O)OC=N1 | CCc1cc(=O)ocn1 | false | CCC1CCCC(C)C1 | O=c1ccnco1 | 125.127 | 32.151 | 0.5972 | 3 | 0 |
63,936 | 2.31382 | 1.64475 | 1.42228 | 2.1768 | 77.91 | -0.2361 | 0.0629 | 0.299 | 1,062.0069 | 0.18041 | -424.20425 | -424.19504 | -424.194096 | -424.237517 | 36.063 | CC1(C)OC2CCC12O | CC1(C)OC2CCC21O | false | CC1(C)CC2CCC21C | C1CC2OCC12 | 128.171 | 33.1358 | 0.6887 | 2 | 1 |
64,654 | 3.51513 | 1.20418 | 1.09794 | 1.0923 | 81.36 | -0.2553 | 0.044 | 0.2993 | 1,165.322 | 0.158584 | -385.801075 | -385.792819 | -385.791875 | -385.833793 | 33.15 | OC1(CC#C)C2CC1C2 | C#CCC1(O)C2CC1C2 | false | CCCC1(C)C2CC1C2 | C1C2CC1C2 | 122.167 | 34.6138 | 0.7806 | 1 | 1 |
95,378 | 2.50912 | 1.72261 | 1.28216 | 1.8511 | 77.09 | -0.2343 | 0.0742 | 0.3085 | 1,062.6773 | 0.185374 | -424.244979 | -424.237138 | -424.236193 | -424.27742 | 30.998 | CC1OCC2OCCC12 | CC1OCC2OCCC12 | true | CC1CCC2CCCC12 | C1CC2COCC2O1 | 128.171 | 33.261 | 0.8102 | 2 | 0 |
37,395 | 2.81674 | 2.20161 | 1.76547 | 0.9588 | 72.89 | -0.2317 | 0.069 | 0.3007 | 837.9822 | 0.15195 | -401.876236 | -401.870405 | -401.869461 | -401.906011 | 25.893 | C1C2C3NC3C3OC2C13 | C1C2C3NC3C3OC2C13 | true | C1C2C1C1CC3C1CC23 | C1C2C3NC3C3OC2C13 | 123.155 | 30.9697 | -0.2561 | 2 | 1 |
32,730 | 3.06019 | 0.99652 | 0.7953 | 1.8814 | 82.42 | -0.2251 | 0.0121 | 0.2372 | 1,490.0245 | 0.170788 | -403.20184 | -403.192371 | -403.191427 | -403.237137 | 33.78 | CCCC1=C(C)N=CO1 | CCCc1ocnc1C | false | CCCC1CCCC1C | c1cocn1 | 125.171 | 35.235 | 1.93552 | 2 | 0 |
83,521 | 2.37464 | 2.00789 | 1.62336 | 1.7333 | 81.14 | -0.193 | 0.0825 | 0.2755 | 959.7262 | 0.186431 | -383.237277 | -383.229956 | -383.229011 | -383.268536 | 30.535 | CN1C2CCC1C1NC21 | CN1C2CCC1C1NC12 | false | CC1C2CCC1C1CC21 | C1CC2NC1C1NC21 | 124.187 | 35.2847 | -0.1968 | 2 | 1 |
37,428 | 3.04616 | 1.58425 | 1.27436 | 0.4138 | 85.55 | -0.2329 | 0.0316 | 0.2646 | 1,059.0132 | 0.186159 | -349.936619 | -349.929377 | -349.928433 | -349.968357 | 30.105 | C1C2C1C1CC=CCC21 | C1=CCC2C(C1)C1CC21 | false | C1CCC2C(C1)C1CC21 | C1=CCC2C(C1)C1CC21 | 120.195 | 36.951 | 2.2185 | 0 | 0 |
70,761 | 2.49407 | 1.6683 | 1.22738 | 1.2555 | 71.31 | -0.2339 | 0.0816 | 0.3155 | 1,054.7578 | 0.159978 | -460.1326 | -460.124694 | -460.123749 | -460.164569 | 31.708 | OC12CC1OCCOC2 | OC12COCCOC1C2 | false | CC12CCCCCC1C2 | C1COC2CC2CO1 | 130.143 | 30.1258 | -0.4634 | 3 | 1 |
26,844 | 3.67388 | 1.11584 | 0.85694 | 4.3161 | 73.38 | -0.1995 | -0.0354 | 0.164 | 1,236.4676 | 0.100668 | -473.870117 | -473.861789 | -473.860845 | -473.903033 | 30.5 | OC1=C(O)C=C(N1)C=O | O=Cc1cc(O)c(O)[nH]1 | false | CCC1CC(C)C(C)C1 | c1cc[nH]c1 | 127.099 | 29.5098 | 0.2384 | 3 | 3 |
69,771 | 2.91968 | 1.5974 | 1.42483 | 1.2204 | 80.87 | -0.2473 | 0.0843 | 0.3316 | 1,014.7323 | 0.185207 | -387.072129 | -387.064793 | -387.063849 | -387.103211 | 31.532 | OC12CC1C1CC(C1)C2 | OC12CC3CC(C3)C1C2 | false | CC12CC3CC(C3)C1C2 | C1C2CC1C1CC1C2 | 124.183 | 33.8878 | 1.1673 | 1 | 1 |
115,467 | 4.9907 | 0.83257 | 0.75767 | 3.2045 | 82.35 | -0.2468 | -0.065 | 0.1818 | 1,515.3943 | 0.157999 | -423.049046 | -423.039846 | -423.038902 | -423.08383 | 32.768 | CCC1OCC(C=O)=C1 | CCC1C=C(C=O)CO1 | false | CCC1CCC(CC)C1 | C1=CCOC1 | 126.155 | 34.178 | 0.9205 | 2 | 0 |
13,013 | 2.67651 | 2.51335 | 1.68783 | 1.5697 | 64.81 | -0.2336 | 0.0029 | 0.2364 | 804.0996 | 0.130472 | -383.722849 | -383.715611 | -383.714667 | -383.753778 | 28.63 | OC1C=CC2CC12O | OC1C=CC2CC12O | true | CC1CCC2CC12C | C1=CC2CC2C1 | 112.128 | 28.2036 | -0.3319 | 2 | 2 |
130,871 | 2.85152 | 1.55369 | 1.00571 | 1.5836 | 61.48 | -0.2846 | -0.1468 | 0.1378 | 1,037.2166 | 0.063924 | -488.659917 | -488.652555 | -488.65161 | -488.692378 | 25.667 | O=CC1=CN=NOC1=O | O=Cc1cnnoc1=O | false | CCC1CCCCC1C | O=c1ccnno1 | 126.071 | 25.9555 | -0.7577 | 5 | 0 |
63,191 | 3.17811 | 1.58402 | 1.50828 | 0.7729 | 85.11 | -0.2071 | -0.0415 | 0.1656 | 994.6196 | 0.170034 | -365.894233 | -365.886285 | -365.88534 | -365.925932 | 32.549 | CC1(C)C=C2CC3C2N13 | CC1(C)C=C2CC3C2N31 | false | CC1(C)CC2CC3C2C31 | C1=C2CC3C2N3C1 | 121.183 | 36.194 | 1.1615 | 1 | 0 |
11,993 | 2.58559 | 2.10599 | 1.75424 | 1.7554 | 73.91 | -0.2483 | 0.0886 | 0.3369 | 899.2715 | 0.175203 | -348.977002 | -348.968533 | -348.967589 | -349.009061 | 32.728 | CC1C2OC2C1(C)C | CC1C2OC2C1(C)C | true | CC1C2CC2C1(C)C | C1CC2OC12 | 112.172 | 31.606 | 1.4297 | 1 | 0 |
24,239 | 4.01823 | 1.59969 | 1.2436 | 4.4221 | 70.08 | -0.2141 | 0.0225 | 0.2366 | 951.3959 | 0.11644 | -416.820683 | -416.814464 | -416.81352 | -416.851171 | 25.13 | C1C2OC2C2=C1NC=N2 | c1nc2c([nH]1)CC1OC21 | false | C1CC2CC3CC3C2C1 | c1nc2c([nH]1)CC1OC21 | 122.127 | 29.9057 | 0.4057 | 2 | 1 |
21,504 | 5.3675 | 1.65886 | 1.26722 | 2.8504 | 52.41 | -0.2691 | -0.0582 | 0.2109 | 853.8561 | 0.073218 | -430.744395 | -430.737672 | -430.736728 | -430.776036 | 23.418 | NC(=O)C1=NOC=N1 | NC(=O)c1ncon1 | false | CC(C)C1CCCC1 | c1ncon1 | 113.076 | 22.8159 | -0.8315 | 4 | 1 |
96,875 | 3.20388 | 1.16401 | 0.88215 | 3.2228 | 88.3 | -0.2331 | -0.0305 | 0.2026 | 1,358.0793 | 0.170623 | -403.171321 | -403.162162 | -403.161217 | -403.205496 | 33.911 | CN=C1OC(C)CC=C1 | CN=C1C=CCC(C)O1 | false | CCC1CCCC(C)C1 | N=C1C=CCCO1 | 125.171 | 37.663 | 1.3797 | 2 | 0 |
115,451 | 3.27947 | 1.03956 | 0.91875 | 2.2179 | 72.54 | -0.2508 | -0.0312 | 0.2196 | 1,338.4249 | 0.15766 | -460.173874 | -460.164575 | -460.163631 | -460.2092 | 32.573 | CCC1OCC(O1)C=O | CCC1OCC(C=O)O1 | false | CCC1CCC(CC)C1 | C1COCO1 | 130.143 | 30.968 | 0.3368 | 3 | 0 |
87,253 | 3.5576 | 1.02826 | 0.91941 | 2.4715 | 77.46 | -0.2297 | 0.0097 | 0.2394 | 1,337.0748 | 0.169806 | -440.277016 | -440.267581 | -440.266637 | -440.311318 | 35.336 | CC1CC1(O)COC=N | CC1CC1(O)COC=N | true | CCCCC1(C)CC1C | C1CC1 | 129.159 | 33.4665 | 0.38097 | 3 | 2 |
76,502 | 2.93074 | 1.33019 | 1.17429 | 1.6128 | 79.18 | -0.2285 | 0.0654 | 0.2939 | 1,142.3603 | 0.170261 | -403.08047 | -403.07175 | -403.070805 | -403.113467 | 33.711 | CC1C(O)C11CC2CN12 | CC1C(O)C12CC1CN12 | false | CC1C(C)C12CC1CC12 | C1C2CC3(CC3)N12 | 125.171 | 33.0128 | -0.1763 | 2 | 1 |
124,883 | 3.6343 | 1.2665 | 1.02963 | 1.1587 | 78.22 | -0.2284 | 0.0262 | 0.2546 | 1,168.3143 | 0.149929 | -398.128398 | -398.120364 | -398.11942 | -398.161259 | 30.851 | CC1(CN1)C1=NNC=C1 | CC1(c2cc[nH]n2)CN1 | false | CC1(C2CCCC2)CC1 | c1cc(C2CN2)n[nH]1 | 123.159 | 33.9424 | 0.2281 | 2 | 2 |
15,912 | 2.53283 | 2.04522 | 1.29224 | 1.7332 | 63.77 | -0.247 | 0.0563 | 0.3034 | 968.0052 | 0.15282 | -422.046207 | -422.037693 | -422.036748 | -422.07913 | 31.59 | COC1C(O)CC1O | COC1C(O)CC1O | true | CCC1C(C)CC1C | C1CCC1 | 118.132 | 27.4276 | -0.8731 | 3 | 2 |
91,812 | 2.55509 | 1.49149 | 1.21495 | 1.3683 | 77.96 | -0.2377 | 0.069 | 0.3067 | 1,134.4997 | 0.181274 | -424.218744 | -424.209424 | -424.20848 | -424.252475 | 35.7 | CC1OC2CC2(C)C1O | CC1OC2CC2(C)C1O | true | CC1CC2CC2(C)C1C | C1CC2CC2O1 | 128.171 | 33.0658 | 0.5446 | 2 | 1 |
31,933 | 6.5787 | 0.84837 | 0.75579 | 7.654 | 82.89 | -0.2066 | -0.0452 | 0.1614 | 1,445.3188 | 0.125181 | -434.104304 | -434.095781 | -434.094837 | -434.137727 | 30.655 | CNC1=CN=C(N1)C=O | CNc1cnc(C=O)[nH]1 | false | CCC1CCC(CC)C1 | c1c[nH]cn1 | 125.131 | 33.5219 | 0.2639 | 3 | 2 |
125,761 | 2.999 | 1.27986 | 0.93429 | 2.9489 | 72.48 | -0.2085 | -0.0026 | 0.2059 | 1,230.3903 | 0.13585 | -455.137117 | -455.128019 | -455.127075 | -455.171014 | 33.148 | CC1=NOC(CO)=C1N | Cc1noc(CO)c1N | false | CCC1CCC(C)C1C | c1cnoc1 | 128.131 | 31.5752 | 0.05752 | 4 | 2 |
111,941 | 3.32618 | 1.19637 | 0.9157 | 5.5854 | 74.35 | -0.2255 | -0.0924 | 0.1331 | 1,237.7323 | 0.123773 | -437.901265 | -437.892681 | -437.891737 | -437.935313 | 30.706 | CNC1C=CC(=O)C1=O | CNC1C=CC(=O)C1=O | true | CCC1CCC(C)C1C | O=C1C=CCC1=O | 125.127 | 32.0017 | -0.7176 | 3 | 1 |
53,237 | 2.65616 | 0.99666 | 0.95515 | 1.6255 | 80.38 | -0.2516 | 0.0218 | 0.2735 | 1,386.5403 | 0.156549 | -422.985824 | -422.975633 | -422.974689 | -423.022503 | 35.688 | CC#CC1OC(C)C1O | CC#CC1OC(C)C1O | true | CCCC1CC(C)C1C | C1COC1 | 126.155 | 33.7918 | 0.1579 | 2 | 1 |
51,587 | 5.11071 | 0.66726 | 0.64895 | 3.4275 | 75.02 | -0.257 | -0.04 | 0.217 | 1,670.7684 | 0.133901 | -417.985625 | -417.976241 | -417.975297 | -418.021798 | 32.118 | O=CCC1CN1CC#N | N#CCN1CC1CC=O | false | CCCC1CC1CCC | C1CN1 | 124.143 | 31.655 | -0.21682 | 3 | 0 |
131,837 | 2.81906 | 1.34373 | 1.09407 | 1.8034 | 62.38 | -0.2404 | 0.0014 | 0.2417 | 1,103.7928 | 0.112936 | -491.107806 | -491.099482 | -491.098538 | -491.142291 | 29.021 | OCCN1N=COC1=O | O=c1ocnn1CCO | false | CCCC1CCCC1C | O=c1[nH]nco1 | 130.103 | 27.8488 | -1.1714 | 5 | 1 |
118,233 | 4.986 | 0.59718 | 0.55654 | 1.1376 | 82.98 | -0.2631 | 0.0781 | 0.3412 | 1,991.5845 | 0.203612 | -425.40097 | -425.390167 | -425.389223 | -425.4379 | 38.434 | CC(CCO)CC1CO1 | CC(CCO)CC1CO1 | true | CCCC(C)CC1CC1 | C1CO1 | 130.187 | 35.2238 | 0.7938 | 2 | 1 |
18,372 | 3.11781 | 2.2333 | 1.58752 | 1.0392 | 66.15 | -0.243 | 0.0624 | 0.3054 | 842.8827 | 0.155478 | -384.927746 | -384.920583 | -384.919639 | -384.959286 | 27.733 | OC1COC2CCC12 | OC1COC2CCC12 | true | CC1CCC2CCC12 | C1CC2CCC2O1 | 114.144 | 28.4708 | 0.1561 | 2 | 1 |
99,342 | 5.24787 | 0.65024 | 0.61718 | 7.2131 | 74.76 | -0.2458 | 0.0156 | 0.2614 | 1,780.1594 | 0.147049 | -435.296263 | -435.285896 | -435.284952 | -435.333494 | 34.874 | CNC(=O)CNCC#N | CNC(=O)CNCC#N | true | CCCCCC(C)CC | 127.147 | 32.5494 | -1.15442 | 3 | 2 | |
73,895 | 2.51584 | 1.15117 | 0.88115 | 0.8085 | 91.91 | -0.2243 | 0.0269 | 0.2512 | 1,390.2612 | 0.181477 | -349.948631 | -349.938962 | -349.938017 | -349.983527 | 35.957 | CC1=C(CC#C)CCC1 | C#CCC1=C(C)CCC1 | false | CCCC1CCCC1C | C1=CCCC1 | 120.195 | 40.001 | 2.5101 | 0 | 0 |
42,776 | 2.49961 | 1.92954 | 1.6053 | 3.651 | 71.64 | -0.2247 | -0.0127 | 0.212 | 906.5856 | 0.137697 | -421.769288 | -421.762548 | -421.761603 | -421.8002 | 27.457 | O=C1C2CC11OCC1C2 | O=C1C2CC3COC13C2 | false | CC1C2CC3CCC31C2 | O=C1C2CC3COC13C2 | 124.139 | 29.904 | 0.3643 | 2 | 0 |
73,881 | 2.21606 | 1.74059 | 0.98092 | 9.2898 | 69.27 | -0.2439 | -0.054 | 0.1898 | 1,108.4087 | 0.100321 | -473.886123 | -473.8777 | -473.876756 | -473.919431 | 29.75 | NC1=C(C=O)C(=O)OC1 | NC1=C(C=O)C(=O)OC1 | true | CCC1C(C)CCC1C | O=C1C=CCO1 | 127.099 | 28.2364 | -1.0451 | 4 | 1 |
94,597 | 3.16906 | 1.06962 | 0.87413 | 2.2215 | 72.24 | -0.2517 | 0.0076 | 0.2593 | 1,354.2465 | 0.15667 | -460.184832 | -460.174977 | -460.174033 | -460.22144 | 33.882 | CC1OCC1OC(C)=O | CC(=O)OC1COC1C | false | CC(C)CC1CCC1C | C1COC1 | 130.143 | 30.968 | 0.3368 | 3 | 0 |
33,738 | 3.31556 | 1.51091 | 1.29652 | 3.2938 | 76.39 | -0.2512 | 0.019 | 0.2702 | 992.5187 | 0.138861 | -380.827309 | -380.820608 | -380.819664 | -380.858252 | 27.621 | N#CC12CC(C1)N1CC21 | N#CC12CC(C1)N1CC12 | false | CCC12CC(C1)C1CC12 | C1C2CC1N1CC21 | 120.155 | 31.562 | 0.35658 | 2 | 0 |
17,935 | 3.28473 | 2.56857 | 2.01842 | 3.2194 | 62.89 | -0.2197 | -0.0591 | 0.1605 | 704.4072 | 0.106821 | -378.565421 | -378.559149 | -378.558205 | -378.595319 | 25.182 | OC12C3CN=C1NC23 | OC12C3=NCC1C2N3 | false | CC12C3CCC1C2C3 | C1N=C2NC3C1C23 | 110.116 | 27.6655 | -1.2688 | 3 | 2 |
10,558 | 2.81126 | 1.43161 | 1.08195 | 2.8019 | 76.36 | -0.2479 | -0.0149 | 0.233 | 1,170.8098 | 0.17547 | -349.015714 | -349.006649 | -349.005705 | -349.049607 | 32.983 | CCCC1(CC1)C=O | CCCC1(C=O)CC1 | false | CCCC1(CC)CC1 | C1CC1 | 112.172 | 32.639 | 1.7656 | 1 | 0 |
17,895 | 3.5266 | 1.85255 | 1.63915 | 1.6157 | 73.17 | -0.2424 | 0.0727 | 0.3152 | 885.6097 | 0.180112 | -349.001442 | -348.994325 | -348.993381 | -349.032232 | 29.014 | OC1C2CC1CCC2 | OC1C2CCCC1C2 | false | CC1C2CCCC1C2 | C1CC2CC(C1)C2 | 112.172 | 31.4548 | 1.1673 | 1 | 1 |
16,078 | 3.13215 | 1.67846 | 1.41641 | 2.5876 | 67.77 | -0.2453 | 0.0707 | 0.316 | 949.586 | 0.153639 | -384.899029 | -384.890899 | -384.889955 | -384.931432 | 30.621 | OCC12CCC1C2O | OCC12CCC1C2O | true | CCC12CCC1C2C | C1CC2CC12 | 114.144 | 28.2496 | -0.2504 | 2 | 2 |
87,414 | 3.90688 | 1.35116 | 1.21766 | 2.7471 | 79.04 | -0.2312 | 0.0749 | 0.3062 | 1,080.3947 | 0.160389 | -381.972265 | -381.964778 | -381.963834 | -382.004 | 30.054 | CC1NC11C2C3C1CN23 | CC1NC12C1CN3C1C32 | false | CC1CC12C1CC3C1C32 | C1C2C3C(N13)C21CN1 | 122.171 | 33.1007 | -0.5869 | 2 | 1 |
26,087 | 3.05845 | 1.23703 | 1.09372 | 0.4029 | 84.78 | -0.2123 | 0.0242 | 0.2365 | 1,222.5065 | 0.181805 | -387.134052 | -387.124831 | -387.123887 | -387.167726 | 35.591 | CC(C)(C)C1=CC=CO1 | CC(C)(C)c1ccco1 | false | CC(C)(C)C1CCCC1 | c1ccoc1 | 124.183 | 37.408 | 2.5771 | 1 | 0 |
7,137 | 5.28513 | 0.80557 | 0.77327 | 3.299 | 77.33 | -0.24 | 0.0375 | 0.2775 | 1,592.3245 | 0.187352 | -366.311995 | -366.301716 | -366.300772 | -366.349263 | 35.395 | CCCC(=O)NCC | CCCC(=O)NCC | true | CCCC(C)CCC | 115.176 | 33.5917 | 0.9226 | 1 | 1 | |
76,744 | 2.01926 | 1.78127 | 1.16482 | 1.8381 | 82.78 | -0.1967 | 0.0738 | 0.2705 | 1,165.5989 | 0.191642 | -404.305935 | -404.295871 | -404.294927 | -404.339862 | 38.366 | CC1N(C)C2(C)CC12O | CC1N(C)C2(C)CC12O | true | CC1C(C)C2(C)CC12C | C1NC2CC12 | 127.187 | 35.1968 | 0.2138 | 2 | 1 |
83,718 | 2.59967 | 1.75323 | 1.25325 | 3.5393 | 72.2 | -0.23 | 0.0275 | 0.2575 | 1,020.3542 | 0.151182 | -435.253454 | -435.245803 | -435.244859 | -435.285628 | 29.92 | NC1C2NCC2OC1=N | N=C1OC2CNC2C1N | false | CC1CC2CCC2C1C | N=C1CC2NCC2O1 | 127.147 | 32.3658 | -1.33843 | 4 | 3 |
35,276 | 3.29461 | 0.91141 | 0.82409 | 1.6449 | 81.92 | -0.2594 | 0.0208 | 0.2802 | 1,452.863 | 0.157249 | -385.817882 | -385.808729 | -385.807785 | -385.852766 | 33.938 | C#CC1OC1CC1CC1 | C#CC1OC1CC1CC1 | true | CCC1CC1CC1CC1 | C1CC1CC1CO1 | 122.167 | 34.835 | 1.1871 | 1 | 0 |
110,393 | 5.58633 | 0.97117 | 0.95831 | 1.1563 | 83.98 | -0.2095 | 0.0744 | 0.2839 | 1,343.0557 | 0.18159 | -383.143031 | -383.134559 | -383.133615 | -383.175983 | 33.028 | CCN1C2C3C1C2N3C | CCN1C2C3C1C2N3C | true | CCC1C2C3C(C)C2C13 | N1C2C3NC2C13 | 124.187 | 35.295 | -0.2447 | 2 | 0 |
67,406 | 2.75348 | 1.56673 | 1.29963 | 5.2775 | 78.21 | -0.2583 | 0.0147 | 0.273 | 1,025.4617 | 0.136748 | -380.826822 | -380.819136 | -380.818192 | -380.858827 | 29.65 | CC12C3CN1C2(C3)C#N | CC12C3CN1C2(C#N)C3 | false | CCC12CC3CC1C32C | C1C2CN3C1C23 | 120.155 | 31.562 | 0.35658 | 2 | 0 |
101,663 | 3.74363 | 0.76182 | 0.70103 | 5.9976 | 73.86 | -0.2347 | 0.0381 | 0.2728 | 1,626.0198 | 0.168775 | -477.434402 | -477.423676 | -477.422731 | -477.471261 | 37.281 | CN(CC(O)CO)C=O | CN(C=O)CC(O)CO | false | CCC(C)CC(C)CC | 133.147 | 31.7866 | -1.5722 | 3 | 2 | |
70,942 | 3.76711 | 1.36849 | 1.15179 | 1.9741 | 74.15 | -0.2324 | -0.044 | 0.1884 | 1,068.2587 | 0.135232 | -417.901522 | -417.893552 | -417.892608 | -417.934072 | 30.114 | CC12NC3(C=O)C1NC23 | CC12NC3(C=O)C1NC23 | true | CCC12CC3(C)C1CC32 | N1C2C3NC2C13 | 124.143 | 31.0474 | -1.36 | 3 | 2 |
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