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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
45,522 | 3.08709 | 1.6603 | 1.31957 | 3.7165 | 66.96 | -0.2635 | 0.0017 | 0.2652 | 950.168 | 0.115107 | -453.945964 | -453.939066 | -453.938122 | -453.977696 | 26.078 | N=C1OC2COC=NC12 | N=C1OC2COC=NC12 | true | CC1CC2CCCCC12 | N=C1OC2COC=NC12 | 126.115 | 30.8317 | -0.21043 | 4 | 1 |
117,796 | 2.16556 | 1.1213 | 1.00224 | 2.3428 | 81.38 | -0.2493 | 0.0512 | 0.3005 | 1,352.8759 | 0.17892 | -424.17604 | -424.165046 | -424.164102 | -424.211949 | 39.688 | COCC(C)(CO)C#C | C#CC(C)(CO)COC | false | CCCC(C)(CC)CC | 128.171 | 35.9018 | 0.2646 | 2 | 1 | |
75,881 | 2.4038 | 1.54271 | 1.19653 | 3.6407 | 74.63 | -0.2521 | 0.0248 | 0.2769 | 1,112.4028 | 0.170909 | -440.339733 | -440.330538 | -440.329594 | -440.372988 | 35.42 | CC1(C)CNC(=O)C1O | CC1(C)CNC(=O)C1O | true | CC1CCC(C)(C)C1C | O=C1CCCN1 | 129.159 | 32.7975 | -0.4967 | 2 | 2 |
24,260 | 4.00127 | 1.61104 | 1.25363 | 2.7798 | 70.34 | -0.2248 | 0.0006 | 0.2254 | 949.2954 | 0.116622 | -416.803704 | -416.797618 | -416.796674 | -416.834124 | 24.609 | C1C2NC2C2=C1N=CO2 | c1nc2c(o1)C1NC1C2 | false | C1CC2CC3CC3C2C1 | c1nc2c(o1)C1NC1C2 | 122.127 | 29.8717 | 0.2436 | 3 | 1 |
16,984 | 4.20062 | 2.2024 | 1.94292 | 1.6247 | 70.98 | -0.2413 | 0.0881 | 0.3294 | 767.3384 | 0.156384 | -347.752689 | -347.74669 | -347.745746 | -347.782294 | 25.576 | C1CC23CCC(O2)C13 | C1CC23CCC2C1O3 | false | C1CC23CCC2C1C3 | C1CC23CCC2C1O3 | 110.156 | 29.562 | 1.3278 | 1 | 0 |
83,089 | 2.44874 | 1.73867 | 1.48148 | 2.4083 | 70.53 | -0.2425 | 0.0138 | 0.2562 | 973.1034 | 0.149002 | -439.072757 | -439.065008 | -439.064064 | -439.10452 | 30.474 | CC1C2OC=NC1C2O | CC1C2N=COC1C2O | false | CC1C2CCCC1C2C | C1=NC2CC(C2)O1 | 127.143 | 32.3238 | -0.2073 | 3 | 1 |
51,445 | 3.25618 | 1.08311 | 0.89168 | 1.241 | 70.78 | -0.2495 | -0.0405 | 0.209 | 1,258.1058 | 0.122578 | -437.85744 | -437.849197 | -437.848253 | -437.891475 | 29.57 | O=CCC1N2CC2C1=O | O=CCC1C(=O)C2CN12 | false | CCCC1C(C)C2CC12 | O=C1CN2CC12 | 125.127 | 29.97 | -0.7891 | 3 | 0 |
48,100 | 2.91254 | 1.25717 | 1.03075 | 2.7708 | 74.68 | -0.2552 | -0.0687 | 0.1865 | 1,148.916 | 0.110418 | -416.747535 | -416.738797 | -416.737853 | -416.781403 | 31.414 | N=C(C=O)N1CC1C#C | C#CC1CN1C(=N)C=O | false | CCC(C)C1CC1CC | C1CN1 | 122.127 | 33.1177 | -0.52003 | 2 | 1 |
3,169 | 6.09502 | 2.42719 | 2.04139 | 1.4295 | 58.37 | -0.2303 | 0.0217 | 0.252 | 648.3844 | 0.115066 | -324.57501 | -324.569147 | -324.568203 | -324.60479 | 22.049 | C1CC11COC=N1 | C1=NC2(CC2)CO1 | false | C1CCC2(C1)CC2 | C1=NC2(CC2)CO1 | 97.117 | 26.409 | 0.5775 | 2 | 0 |
5,431 | 3.49872 | 1.89701 | 1.23958 | 2.8531 | 77.55 | -0.1974 | 0.0193 | 0.2167 | 938.861 | 0.11898 | -325.543923 | -325.536181 | -325.535237 | -325.575797 | 29.03 | CC1=C(C=CN1)C#C | C#Cc1cc[nH]c1C | false | CCC1CCCC1C | c1cc[nH]c1 | 105.14 | 33.4647 | 1.30442 | 0 | 1 |
16,124 | 4.5886 | 1.66485 | 1.45702 | 5.3264 | 65.68 | -0.2515 | 0.0205 | 0.272 | 859.9931 | 0.122066 | -358.829883 | -358.823287 | -358.822342 | -358.860526 | 25.36 | N#CC12CNCC1N2 | N#CC12CNCC1N2 | true | CCC12CCCC1C2 | C1NCC2NC12 | 109.132 | 28.1374 | -1.17622 | 3 | 2 |
16,770 | 5.00362 | 1.3647 | 1.20687 | 2.3161 | 71.42 | -0.2379 | 0.0714 | 0.3093 | 1,044.3666 | 0.166921 | -365.034526 | -365.026863 | -365.025918 | -365.066919 | 28.97 | COC1CC2NC2C1 | COC1CC2NC2C1 | true | CCC1CC2CC2C1 | C1CC2NC2C1 | 113.16 | 30.7427 | 0.1356 | 2 | 1 |
15,714 | 3.12267 | 1.53674 | 1.15701 | 1.5944 | 77.68 | -0.2374 | 0.0809 | 0.3184 | 1,122.6006 | 0.200783 | -350.222653 | -350.213758 | -350.212814 | -350.256244 | 33.122 | CCC1CCOC1C | CCC1CCOC1C | true | CCC1CCCC1C | C1CCOC1 | 114.188 | 33.812 | 1.8214 | 1 | 0 |
60,409 | 4.11428 | 0.63149 | 0.57586 | 1.9693 | 89.34 | -0.2412 | 0.0757 | 0.3168 | 2,008.5162 | 0.227789 | -389.479692 | -389.468944 | -389.468 | -389.517081 | 38.554 | CC(C)CCC1COC1 | CC(C)CCC1COC1 | true | CC(C)CCC1CCC1 | C1COC1 | 128.215 | 38.381 | 2.069 | 1 | 0 |
110,717 | 2.56329 | 1.37681 | 1.12303 | 2.2523 | 75.93 | -0.2293 | 0.0123 | 0.2416 | 1,142.3748 | 0.159619 | -422.976457 | -422.968188 | -422.967244 | -423.009186 | 32.513 | OCC1C2C=CC1C2O | OCC1C2C=CC1C2O | true | CCC1C2CCC1C2C | C1=CC2CC1C2 | 126.155 | 32.7026 | -0.2284 | 2 | 2 |
72,603 | 2.06317 | 1.86487 | 1.60514 | 1.7685 | 81.18 | -0.2484 | 0.0905 | 0.3389 | 1,015.1554 | 0.181497 | -387.053007 | -387.044434 | -387.04349 | -387.085467 | 33.989 | CC12CCC1(C)C1OC21 | CC12CCC1(C)C1OC12 | false | CC12CCC1(C)C1CC12 | C1CC2C1C1OC21 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
7,037 | 6.94377 | 1.07627 | 0.94012 | 7.7406 | 55.73 | -0.2613 | -0.0447 | 0.2167 | 1,121.8489 | 0.082523 | -451.861785 | -451.853661 | -451.852717 | -451.895625 | 26.643 | O=CNC(=O)NC=O | O=CNC(=O)NC=O | true | CCCC(C)CCC | 116.076 | 23.7954 | -1.4016 | 3 | 2 | |
105,858 | 2.10704 | 1.67192 | 1.25636 | 3.7405 | 65.18 | -0.2385 | -0.0056 | 0.2329 | 1,055.1858 | 0.122749 | -474.985274 | -474.976466 | -474.975522 | -475.01908 | 31.557 | COC12C(N)C1OC2=O | COC12C(=O)OC1C2N | false | CCC12C(C)CC1C2C | O=C1OC2CC12 | 129.115 | 27.5954 | -1.3621 | 4 | 1 |
1,552 | 4.07281 | 1.71553 | 1.28068 | 3.945 | 54.67 | -0.2769 | 0.0082 | 0.2851 | 907.1759 | 0.111602 | -361.702143 | -361.693965 | -361.693021 | -361.735066 | 27.285 | COCC(O)C#N | COCC(O)C#N | true | CCCC(C)CC | 101.105 | 23.4958 | -0.48272 | 3 | 1 | |
78,677 | 3.13792 | 1.40633 | 1.10998 | 3.3295 | 80.55 | -0.2346 | 0.0119 | 0.2466 | 1,137.705 | 0.158456 | -385.8474 | -385.839138 | -385.838193 | -385.87991 | 31.907 | CC1C2C3C1C2(C)C3=O | CC1C2C3C(=O)C2(C)C13 | false | CC1C2C3C(C)C2(C)C13 | O=C1C2C3CC2C13 | 122.167 | 32.748 | 1.0873 | 1 | 0 |
52,906 | 1.73199 | 1.24454 | 0.79028 | 2.8604 | 78.44 | -0.2472 | -0.0258 | 0.2215 | 1,456.2685 | 0.131619 | -421.786483 | -421.776348 | -421.775404 | -421.8241 | 34.074 | CC#CC1(CC=O)CO1 | CC#CC1(CC=O)CO1 | true | CCCC1(CCC)CC1 | C1CO1 | 124.139 | 32.814 | 0.3677 | 2 | 0 |
58,950 | 2.46634 | 1.30767 | 1.07162 | 1.4162 | 86 | -0.2409 | 0.0734 | 0.3144 | 1,266.866 | 0.204845 | -388.267415 | -388.257596 | -388.256651 | -388.301685 | 37.623 | CC(O)C12CCC1C2C | CC(O)C12CCC1C2C | true | CC(C)C12CCC1C2C | C1CC2CC12 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
20,251 | 3.69227 | 3.11366 | 2.45564 | 0.4929 | 61.58 | -0.2392 | 0.0556 | 0.2948 | 625.3126 | 0.122369 | -362.600668 | -362.59574 | -362.594796 | -362.629361 | 21.21 | C1C2C3C4OC1C4N23 | C1C2OC3C2N2C1C32 | false | C1C2CC3C4C1C2C34 | C1C2OC3C2N2C1C32 | 109.128 | 26.481 | -0.4075 | 2 | 0 |
77,284 | 2.05229 | 1.17844 | 0.88832 | 4.208 | 71.8 | -0.2561 | -0.0351 | 0.221 | 1,330.3405 | 0.132807 | -458.974833 | -458.965269 | -458.964325 | -459.010698 | 32.732 | CC1C(OC=O)C1C=O | CC1C(C=O)C1OC=O | false | CCCC1C(C)C1CC | C1CC1 | 128.127 | 29.655 | -0.0072 | 3 | 0 |
132,340 | 2.12136 | 1.96301 | 1.01956 | 2.9214 | 56.98 | -0.2654 | -0.0584 | 0.2071 | 1,016.7738 | 0.066704 | -530.021451 | -530.014747 | -530.013802 | -530.053101 | 24.683 | OC1=NC(F)=NC(=N)O1 | N=c1nc(F)nc(O)o1 | false | CC1CC(C)CC(C)C1 | N=c1ncnco1 | 131.066 | 21.7755 | -0.60623 | 5 | 2 |
129,183 | 3.31438 | 1.707 | 1.13575 | 10.6211 | 72.88 | -0.2289 | -0.0444 | 0.1845 | 982.0784 | 0.10417 | -429.038603 | -429.03149 | -429.030546 | -429.069921 | 27.183 | [NH2+]=C1NCC2=C1[N-]N=N2 | [NH2+]=C1NCc2nn[n-]c21 | false | CC1CCC2CCCC12 | [NH2+]=C1NCc2nn[n-]c21 | 123.119 | 28.2261 | -2.9573 | 2 | 2 |
8,712 | 2.39831 | 1.68065 | 1.30618 | 0.4198 | 74.08 | -0.2467 | 0.0691 | 0.3158 | 1,083.0466 | 0.196947 | -387.331604 | -387.320978 | -387.320034 | -387.366736 | 38.127 | CCC(C)(CO)OC | CCC(C)(CO)OC | true | CCC(C)(CC)CC | 118.176 | 32.7908 | 0.7938 | 2 | 1 | |
74,222 | 2.37642 | 1.56274 | 0.99845 | 5.2331 | 73.13 | -0.2624 | -0.044 | 0.2183 | 1,164.9282 | 0.136334 | -458.99887 | -458.990648 | -458.989704 | -459.031974 | 30.278 | CC1=CC(=O)OCOC1 | CC1=CC(=O)OCOC1 | true | CC1CCCCC(C)C1 | O=C1C=CCOCO1 | 128.127 | 30.668 | 0.4636 | 3 | 0 |
103,939 | 3.02435 | 1.16244 | 1.0314 | 2.2996 | 79.02 | -0.2314 | 0.0729 | 0.3042 | 1,263.1495 | 0.180839 | -424.198872 | -424.189613 | -424.188669 | -424.232873 | 35.782 | CC1(CO)CC2(CC2)O1 | CC1(CO)CC2(CC2)O1 | true | CCC1(C)CC2(CC2)C1 | C1CC2(CC2)O1 | 128.171 | 33.1578 | 0.6903 | 2 | 1 |
56,439 | 3.35805 | 0.986 | 0.88451 | 4.1859 | 74.63 | -0.2731 | -0.0489 | 0.2242 | 1,336.6488 | 0.135275 | -418.010481 | -418.001223 | -418.000278 | -418.045579 | 32.434 | CC(C#N)C(=O)C1CN1 | CC(C#N)C(=O)C1CN1 | true | CCC(C)C(C)C1CC1 | C1CN1 | 124.143 | 31.5747 | -0.31302 | 3 | 1 |
28,539 | 3.2548 | 1.4378 | 0.99788 | 2.4867 | 68.97 | -0.2024 | -0.0172 | 0.1852 | 1,092.8485 | 0.103075 | -470.080497 | -470.072867 | -470.071923 | -470.112213 | 29.764 | NC1=NC=C(O)C(O)=N1 | Nc1ncc(O)c(O)n1 | false | CC1CCC(C)C(C)C1 | c1cncnc1 | 127.103 | 29.774 | -0.53 | 5 | 3 |
114,498 | 3.42233 | 1.13431 | 0.96323 | 4.6153 | 72.88 | -0.2283 | 0.0032 | 0.2316 | 1,254.0372 | 0.14742 | -439.07326 | -439.065035 | -439.064091 | -439.106518 | 30.49 | CCN1CC2OC(=O)C12 | CCN1CC2OC(=O)C21 | false | CCC1CC2CC(C)C12 | O=C1OC2CNC12 | 127.143 | 30.915 | -0.3841 | 3 | 0 |
21,937 | 3.33803 | 1.86316 | 1.2963 | 2.2491 | 55.77 | -0.2396 | -0.0077 | 0.2319 | 886.5495 | 0.097124 | -431.912378 | -431.905024 | -431.90408 | -431.944757 | 26.174 | OCC1=NNN=C1O | OCc1n[nH]nc1O | false | CCC1CCCC1C | c1cn[nH]n1 | 115.092 | 23.9703 | -0.9974 | 4 | 3 |
46,017 | 4.90869 | 1.03531 | 0.87355 | 3.1958 | 70.19 | -0.2564 | -0.0528 | 0.2036 | 1,220.6689 | 0.101627 | -432.898369 | -432.890332 | -432.889388 | -432.932068 | 28.509 | O=C1CNC(=NC1)C#N | N#CC1=NCC(=O)CN1 | false | CCC1CCC(C)CC1 | O=C1CN=CNC1 | 123.115 | 30.9247 | -0.91922 | 4 | 1 |
120,696 | 2.66042 | 1.00934 | 0.80516 | 3.1054 | 84.49 | -0.2409 | 0.0133 | 0.2542 | 1,523.4553 | 0.191992 | -404.363728 | -404.353141 | -404.352197 | -404.400321 | 37.383 | CCCC1CN1C(C)=O | CCCC1CN1C(C)=O | true | CCCC1CC1C(C)C | C1CN1 | 127.187 | 36.083 | 1.0172 | 1 | 0 |
53,583 | 4.55692 | 0.64861 | 0.61383 | 1.6155 | 89.09 | -0.2418 | 0.059 | 0.3008 | 1,918.161 | 0.178393 | -387.06133 | -387.050195 | -387.049251 | -387.099665 | 38.689 | CC#CCC1OC1(C)C | CC#CCC1OC1(C)C | true | CCCCC1CC1(C)C | C1CO1 | 124.183 | 37.019 | 1.5772 | 1 | 0 |
76,848 | 2.50073 | 1.53751 | 1.16681 | 4.5457 | 72.56 | -0.2275 | 0.004 | 0.2315 | 1,105.2406 | 0.146817 | -439.077549 | -439.069126 | -439.068182 | -439.110596 | 31.32 | CC1C2OC(=O)C2N1C | CC1C2OC(=O)C2N1C | true | CC1CC2C(C)C(C)C12 | O=C1OC2CNC12 | 127.143 | 30.893 | -0.3857 | 3 | 0 |
97,500 | 4.23778 | 0.69811 | 0.60162 | 1.3155 | 71.34 | -0.2476 | -0.0842 | 0.1635 | 1,734.5165 | 0.098116 | -473.823569 | -473.81361 | -473.812666 | -473.860263 | 33.317 | NC(=O)C(=O)C#CCO | NC(=O)C(=O)C#CCO | true | CCCCC(C)C(C)C | 127.099 | 29.0632 | -1.9635 | 3 | 2 | |
97,768 | 6.12697 | 0.53335 | 0.53095 | 1.0409 | 82.39 | -0.2462 | 0.0304 | 0.2766 | 2,069.5552 | 0.157937 | -422.975687 | -422.965793 | -422.964849 | -423.012488 | 35.273 | OCC#CC1CC(O)C1 | OCC#CC1CC(O)C1 | true | CCCCC1CC(C)C1 | C1CCC1 | 126.155 | 33.5926 | -0.247 | 2 | 2 |
106,521 | 3.09279 | 1.3953 | 1.21273 | 1.0163 | 77.99 | -0.2391 | 0.0814 | 0.3205 | 1,114.9994 | 0.183869 | -424.20385 | -424.19564 | -424.194696 | -424.236423 | 32.22 | COC12CC(C1)COC2 | COC12COCC(C1)C2 | false | CCC12CCCC(C1)C2 | C1OCC2CC1C2 | 128.171 | 33.283 | 0.8118 | 2 | 0 |
58,427 | 2.08264 | 1.38877 | 1.25678 | 2.2507 | 67.02 | -0.233 | 0.0554 | 0.2884 | 1,134.2759 | 0.156792 | -497.26799 | -497.258306 | -497.257362 | -497.301885 | 37.206 | CC(O)C1(O)C(O)C1O | CC(O)C1(O)C(O)C1O | true | CC(C)C1(C)C(C)C1C | C1CC1 | 134.131 | 28.6442 | -2.1663 | 4 | 4 |
15,692 | 3.03465 | 1.9855 | 1.38297 | 2.8153 | 65.24 | -0.2273 | 0.023 | 0.2503 | 921.382 | 0.143407 | -401.033398 | -401.025471 | -401.024527 | -401.065951 | 28.579 | COC1CCNC1=O | COC1CCNC1=O | true | CCC1CCCC1C | O=C1CCCN1 | 115.132 | 28.4237 | -0.4787 | 2 | 1 |
103,915 | 2.85385 | 1.21697 | 1.02194 | 0.3518 | 78.6 | -0.2464 | 0.073 | 0.3194 | 1,239.9091 | 0.18059 | -424.189384 | -424.179804 | -424.17886 | -424.223088 | 37.003 | CC1(CO)CC2(O)CC12 | CC1(CO)CC2(O)CC12 | true | CCC1(C)CC2(C)CC12 | C1CC2CC12 | 128.171 | 32.8666 | 0.1397 | 2 | 2 |
68,712 | 2.36153 | 1.69897 | 1.35516 | 1.9967 | 83.44 | -0.226 | 0.0273 | 0.2532 | 1,032.9734 | 0.146388 | -364.71957 | -364.711291 | -364.710347 | -364.751981 | 32.572 | CC12CC1(C#C)N1CC21 | C#CC12CC1(C)C1CN12 | false | CCC12CC1(C)C1CC12 | C1C2C1N1CC21 | 119.167 | 34.782 | 0.4662 | 1 | 0 |
71,333 | 3.27917 | 1.43232 | 1.18628 | 2.6687 | 74.34 | -0.2359 | 0.0155 | 0.2514 | 1,051.7019 | 0.135484 | -417.917561 | -417.90986 | -417.908915 | -417.949865 | 29.463 | CC12NC3C1N(C=O)C23 | CC12NC3C1N(C=O)C32 | false | CCC1C2C3CC2(C)C13 | N1C2C3NC2C13 | 124.143 | 30.8077 | -1.0603 | 2 | 1 |
6,262 | 4.19839 | 1.19005 | 1.05191 | 1.9358 | 69.29 | -0.2763 | -0.0389 | 0.2374 | 1,152.0054 | 0.127137 | -383.743541 | -383.734493 | -383.733548 | -383.777471 | 31.94 | CC(C)OC(=O)C#C | C#CC(=O)OC(C)C | false | CCC(C)CC(C)C | 112.128 | 30.061 | 0.5712 | 2 | 0 | |
17,860 | 4.43914 | 1.67154 | 1.48285 | 2.7041 | 69 | -0.2341 | 0.0778 | 0.312 | 897.3192 | 0.141895 | -363.755734 | -363.748669 | -363.747724 | -363.786797 | 27.598 | CC1NC11C2CC1O2 | CC1NC12C1CC2O1 | false | CC1CC12C1CC2C1 | C1C2OC1C21CN1 | 111.144 | 28.6067 | -0.112 | 2 | 1 |
28,027 | 4.12861 | 0.93172 | 0.81268 | 3.4388 | 72.9 | -0.1996 | 0.0178 | 0.2173 | 1,353.373 | 0.113432 | -416.848208 | -416.839862 | -416.838918 | -416.881983 | 30.39 | NC1=CC(CC#N)=CO1 | N#CCc1coc(N)c1 | false | CCCC1CCC(C)C1 | c1ccoc1 | 122.127 | 32.4374 | 0.92788 | 3 | 1 |
75,265 | 2.23003 | 1.61345 | 1.35155 | 4.1012 | 81.35 | -0.2373 | 0.007 | 0.2443 | 1,057.177 | 0.148606 | -364.836896 | -364.828794 | -364.82785 | -364.869537 | 30.927 | CC1=CCC2C(C#N)C12 | CC1=CCC2C(C#N)C12 | true | CCC1C2CCC(C)C12 | C1=CC2CC2C1 | 119.167 | 34.457 | 1.72218 | 1 | 0 |
30,445 | 3.68397 | 1.22952 | 0.92738 | 5.0684 | 82.29 | -0.2009 | -0.0358 | 0.1651 | 1,227.0561 | 0.124572 | -434.101889 | -434.093281 | -434.092337 | -434.135478 | 31.39 | CN=C1OC(N)=CC=N1 | CN=c1nccc(N)o1 | false | CCC1CCCC(C)C1 | N=c1nccco1 | 125.131 | 32.4024 | -0.2127 | 4 | 1 |
64,060 | 2.63933 | 1.4926 | 1.21122 | 2.0875 | 82.43 | -0.2416 | 0.0151 | 0.2566 | 1,121.6159 | 0.170301 | -403.157074 | -403.148129 | -403.147185 | -403.190615 | 34.191 | CC1(C)C=CCN=CO1 | CC1(C)C=CCN=CO1 | true | CC1(C)CCCCCC1 | C1=CCOC=NC1 | 125.171 | 37.663 | 1.3797 | 2 | 0 |
62,999 | 2.29265 | 1.70475 | 1.4668 | 0.3115 | 87.4 | -0.2404 | 0.083 | 0.3235 | 1,070.5775 | 0.206923 | -351.141789 | -351.133457 | -351.132512 | -351.173749 | 34.941 | CC1(C)C2CC2C2CC12 | CC1(C)C2CC2C2CC21 | false | CC1(C)C2CC2C2CC21 | C1C2CC2C2CC12 | 122.211 | 36.975 | 2.2984 | 0 | 0 |
34,051 | 3.11106 | 1.35167 | 1.16521 | 5.1422 | 76.72 | -0.2421 | 0.0217 | 0.2638 | 1,095.3073 | 0.150698 | -398.108215 | -398.100516 | -398.099572 | -398.140319 | 29.994 | N#CC12CN1CCNC2 | N#CC12CNCCN1C2 | false | CCC12CCCCC1C2 | C1CN2CC2CN1 | 123.159 | 32.7867 | -0.83242 | 3 | 1 |
111,213 | 2.95123 | 1.0424 | 0.89386 | 1.6937 | 79.74 | -0.2371 | 0.0751 | 0.3122 | 1,412.2521 | 0.180895 | -424.146283 | -424.136978 | -424.136034 | -424.180874 | 34.309 | CCC1C2OC1C2OC | CCC1C2OC1C2OC | true | CCC1C2CC1C2CC | C1C2CC1O2 | 128.171 | 33.239 | 0.8086 | 2 | 0 |
14,799 | 12.52405 | 0.49828 | 0.48795 | 2.3339 | 76.77 | -0.2505 | 0.0795 | 0.33 | 2,241.7114 | 0.198172 | -387.327601 | -387.316937 | -387.315993 | -387.364289 | 36.077 | COCCCCCO | COCCCCCO | true | CCCCCCCC | 118.176 | 32.8128 | 0.7954 | 2 | 1 | |
55,099 | 4.08207 | 1.00767 | 0.93534 | 3.5315 | 76.74 | -0.2281 | -0.0155 | 0.2127 | 1,324.6374 | 0.156568 | -423.008736 | -422.999549 | -422.998605 | -423.043918 | 33.456 | CC(=O)C1CC2(CC2)O1 | CC(=O)C1CC2(CC2)O1 | true | CC(C)C1CC2(CC2)C1 | C1CC2(CC2)O1 | 126.155 | 32.136 | 0.8969 | 2 | 0 |
18,244 | 4.50364 | 1.48107 | 1.22475 | 1.8554 | 69.59 | -0.2296 | 0.019 | 0.2486 | 990.6616 | 0.143671 | -363.836595 | -363.829339 | -363.828394 | -363.868148 | 27.836 | OCC1=CCC2NC12 | OCC1=CCC2NC12 | true | CCC1CCC2CC12 | C1=CC2NC2C1 | 111.144 | 30.4975 | -0.3508 | 2 | 2 |
56,109 | 4.28649 | 0.70777 | 0.62893 | 2.173 | 73.4 | -0.2526 | -0.0566 | 0.196 | 1,684.6742 | 0.120819 | -437.90206 | -437.891919 | -437.890974 | -437.939093 | 34.836 | NC(=O)CCC(=O)C#C | C#CC(=O)CCC(N)=O | false | CCC(C)CCC(C)C | 125.127 | 32.2684 | -0.5458 | 2 | 1 | |
108,287 | 2.84892 | 1.35055 | 1.07826 | 3.2707 | 75.92 | -0.2382 | -0.0202 | 0.218 | 1,163.545 | 0.157618 | -423.008972 | -423.000265 | -422.999321 | -423.042699 | 32.591 | COC12CCC1C(=O)C2 | COC12CCC1C(=O)C2 | true | CCC12CCC1C(C)C2 | O=C1CC2CCC12 | 126.155 | 32.088 | 0.7544 | 2 | 0 |
132,338 | 2.03539 | 1.97179 | 1.00154 | 3.6486 | 60.49 | -0.2434 | -0.0385 | 0.2048 | 1,044.1873 | 0.079858 | -510.15921 | -510.152418 | -510.151473 | -510.190746 | 25.637 | OC1=NC(F)=NC(=N)N1 | N=c1nc(F)nc(O)[nH]1 | false | CC1CC(C)CC(C)C1 | N=c1ncnc[nH]1 | 130.082 | 23.8602 | -0.87113 | 4 | 3 |
42,432 | 5.91642 | 0.65918 | 0.62387 | 1.9042 | 80.02 | -0.2572 | -0.0295 | 0.2278 | 1,755.5381 | 0.145742 | -401.908959 | -401.89941 | -401.898466 | -401.944606 | 33.895 | O=C(CCC#C)C1CN1 | C#CCCC(=O)C1CN1 | false | CCCCC(C)C1CC1 | C1CN1 | 123.155 | 34.8647 | -0.0593 | 2 | 1 |
5,402 | 5.35277 | 1.61724 | 1.25191 | 3.2164 | 66.33 | -0.2463 | -0.0389 | 0.2074 | 917.314 | 0.109487 | -378.760347 | -378.753715 | -378.752771 | -378.791322 | 24.281 | COC1=CN=CN=C1 | COc1cncnc1 | false | CCC1CCCCC1 | c1cncnc1 | 110.116 | 28.584 | 0.4852 | 3 | 0 |
80,034 | 4.16413 | 1.28067 | 1.20395 | 3.8355 | 77.18 | -0.235 | -0.0208 | 0.2142 | 1,060.1262 | 0.136935 | -380.827053 | -380.819533 | -380.818589 | -380.858775 | 29.538 | N#CC1C2C=CC1N2C | CN1C2C=CC1C2C#N | false | CCC1C2CCC1C2C | C1=CC2CC1N2 | 120.155 | 33.582 | 0.37858 | 2 | 0 |
120,293 | 3.24297 | 1.17459 | 1.09614 | 2.0509 | 79.6 | -0.2275 | 0.005 | 0.2324 | 1,197.9504 | 0.171849 | -403.117058 | -403.108647 | -403.107703 | -403.15112 | 32.249 | OCCN1C2CC=CC12 | OCCN1C2C=CCC21 | false | CCCC1C2CCCC12 | C1=CC2NC2C1 | 125.171 | 35.1248 | -0.0086 | 2 | 1 |
6,000 | 2.71625 | 1.74103 | 1.41918 | 2.8755 | 73.65 | -0.2427 | -0.0144 | 0.2283 | 982.0518 | 0.149076 | -347.79319 | -347.783411 | -347.782467 | -347.827556 | 35.417 | CC(=O)C(C)(C)C#C | C#CC(C)(C)C(C)=O | false | CCC(C)(C)C(C)C | 110.156 | 33.295 | 1.2348 | 1 | 0 | |
89,215 | 2.65418 | 1.58057 | 1.21775 | 1.3575 | 65.92 | -0.2658 | 0.0055 | 0.2713 | 1,022.8441 | 0.123663 | -474.995772 | -474.987715 | -474.986771 | -475.02831 | 30.867 | OC1CC2(O)C1OC2=N | N=C1OC2C(O)CC12O | false | CC1CC2(C)C(C)CC12 | N=C1OC2CCC12 | 129.115 | 28.1733 | -1.14183 | 4 | 3 |
113,324 | 2.51698 | 1.06711 | 0.85117 | 2.2395 | 79.3 | -0.2604 | 0.0219 | 0.2823 | 1,418.8742 | 0.155691 | -422.96765 | -422.957405 | -422.956461 | -423.003404 | 36.887 | CCC1OC1(CO)C#C | C#CC1(CO)OC1CC | false | CCC1CC1(CC)CC | C1CO1 | 126.155 | 33.8138 | 0.1595 | 2 | 1 |
28,060 | 5.65663 | 0.96362 | 0.8276 | 2.616 | 70.85 | -0.2196 | -0.0057 | 0.2139 | 1,323.802 | 0.113128 | -454.014983 | -454.00678 | -454.005836 | -454.04841 | 29.171 | CC1=NC(NC=O)=CO1 | Cc1nc(NC=O)co1 | false | CCCC1CCC(C)C1 | c1cocn1 | 126.115 | 30.9267 | 0.55132 | 3 | 1 |
42,417 | 4.15865 | 0.82183 | 0.78514 | 3.6406 | 76.21 | -0.2472 | -0.0587 | 0.1886 | 1,481.3927 | 0.133406 | -421.781251 | -421.772017 | -421.771073 | -421.817125 | 32.24 | O=C(CC1CCO1)C#C | C#CC(=O)CC1CCO1 | false | CCC(C)CC1CCC1 | C1COC1 | 124.139 | 32.814 | 0.3677 | 2 | 0 |
56,148 | 2.97582 | 0.93913 | 0.88326 | 5.4492 | 78.34 | -0.2421 | 0.0236 | 0.2657 | 1,437.2658 | 0.192108 | -441.526099 | -441.515645 | -441.514701 | -441.561788 | 38.927 | CC(C)(C)[NH2+]CC([O-])=O | CC(C)(C)[NH2+]CC(=O)[O-] | false | CC(C)CCC(C)(C)C | 131.175 | 31.5524 | -1.9018 | 2 | 1 | |
47,644 | 2.11218 | 1.81138 | 1.24825 | 2.1275 | 81.15 | -0.2434 | 0.0103 | 0.2536 | 1,082.8515 | 0.173034 | -403.160605 | -403.152491 | -403.151547 | -403.193037 | 32.043 | N=C1CCC=CCCO1 | N=C1CCC=CCCO1 | true | CC1CCCCCCC1 | N=C1CCC=CCCO1 | 125.171 | 36.6697 | 1.72037 | 2 | 1 |
99,968 | 2.12989 | 1.24801 | 1.19819 | 1.078 | 91.75 | -0.2458 | 0.0746 | 0.3204 | 1,322.3015 | 0.247779 | -390.693679 | -390.681581 | -390.680637 | -390.730477 | 45.772 | COC(C)(C)C(C)(C)C | COC(C)(C)C(C)(C)C | true | CCC(C)(C)C(C)(C)C | 130.231 | 40.543 | 2.4575 | 1 | 0 | |
55,118 | 2.49532 | 1.46467 | 1.16262 | 3.0509 | 72.56 | -0.2174 | -0.0098 | 0.2076 | 1,111.4161 | 0.145477 | -439.04308 | -439.03402 | -439.033076 | -439.077215 | 33.604 | CC(=O)C1NC2CC12O | CC(=O)C1NC2CC21O | false | CC(C)C1CC2CC21C | C1NC2CC12 | 127.143 | 30.9595 | -0.9494 | 3 | 2 |
44,889 | 3.16876 | 1.57821 | 1.39139 | 5.4549 | 65.1 | -0.2662 | 0.0066 | 0.2728 | 941.4682 | 0.113531 | -457.745683 | -457.739066 | -457.738122 | -457.776698 | 26.229 | O=C1OC2CC1C21CO1 | O=C1OC2CC1C21CO1 | true | CC1CC2CC1C21CC1 | O=C1OC2CC1C21CO1 | 126.111 | 26.67 | -0.2993 | 3 | 0 |
106,759 | 2.32231 | 1.51333 | 1.0896 | 3.8402 | 69.65 | -0.2475 | -0.0182 | 0.2292 | 1,119.6483 | 0.134055 | -458.941101 | -458.932112 | -458.931167 | -458.975404 | 32.958 | OCC12CC1(O)CC2=O | O=C1CC2(O)CC12CO | false | CCC12CC1(C)CC2C | O=C1CC2CC12 | 128.127 | 28.7096 | -0.9273 | 3 | 2 |
27,527 | 5.06094 | 0.92512 | 0.8276 | 0.6539 | 83.5 | -0.2072 | 0.0267 | 0.2339 | 1,429.1253 | 0.159659 | -385.914523 | -385.905979 | -385.905035 | -385.948504 | 31.909 | CC1=CC(=CO1)C1CC1 | Cc1cc(C2CC2)co1 | false | CC1CCC(C2CC2)C1 | c1cc(C2CC2)co1 | 122.167 | 35.42 | 2.46542 | 1 | 0 |
35,155 | 2.47181 | 1.32688 | 1.02433 | 3.9051 | 80.35 | -0.2633 | -0.0127 | 0.2506 | 1,155.7976 | 0.097978 | -362.338374 | -362.329524 | -362.32858 | -362.371847 | 32.628 | C#CC1CC1(C#C)C#N | C#CC1CC1(C#C)C#N | true | CCC1CC1(CC)CC | C1CC1 | 115.135 | 33.819 | 0.78268 | 1 | 0 |
121,795 | 2.56083 | 0.94872 | 0.85588 | 4.2791 | 76.25 | -0.2717 | 0.0194 | 0.2911 | 1,452.669 | 0.167732 | -440.286341 | -440.275664 | -440.27472 | -440.322934 | 38.054 | CC(C)(OCCO)C#N | CC(C)(C#N)OCCO | false | CCCCC(C)(C)CC | 129.159 | 32.7298 | 0.29748 | 3 | 1 | |
108,078 | 2.60988 | 1.46626 | 1.20984 | 2.2466 | 75.24 | -0.2312 | 0.0683 | 0.2995 | 1,109.552 | 0.15851 | -422.959157 | -422.95061 | -422.949666 | -422.992505 | 32.418 | CC12C3CC1OC23CO | CC12C3CC1C2(CO)O3 | false | CCC12CC3CC1C32C | C1C2OC3C1C23 | 126.155 | 30.9038 | 0.1561 | 2 | 1 |
128,036 | 6.6836 | 0.79706 | 0.71635 | 0.7675 | 75.32 | -0.2423 | -0.0204 | 0.2219 | 1,521.2141 | 0.111674 | -453.926671 | -453.91836 | -453.917415 | -453.961224 | 28.927 | CN=COC1=CC=NO1 | CN=COc1ccno1 | false | CCCCC1CCCC1 | c1cnoc1 | 126.115 | 31.547 | 0.7115 | 4 | 0 |
88,039 | 2.43307 | 1.34603 | 1.05567 | 3.8065 | 73.25 | -0.2606 | 0.0076 | 0.2682 | 1,178.3975 | 0.135221 | -417.975353 | -417.966694 | -417.96575 | -418.008961 | 31.606 | CC1OC11CNC1C#N | CC1OC12CNC2C#N | false | CCC1CCC12CC2C | C1NCC12CO2 | 124.143 | 30.6817 | -0.36072 | 3 | 1 |
40,476 | 3.67176 | 1.39028 | 1.25911 | 1.8937 | 80.21 | -0.2296 | 0.0827 | 0.3123 | 1,059.5883 | 0.160323 | -381.93609 | -381.928827 | -381.927882 | -381.968026 | 29.05 | C1CN1C12CN3C1CC23 | C1C2N3CC2(N2CC2)C13 | false | C1CC1C12CC3C1CC32 | C1C2N3CC2(N2CC2)C13 | 122.171 | 33.203 | -0.4891 | 2 | 0 |
48,856 | 2.97801 | 1.38234 | 1.13647 | 2.8821 | 69.21 | -0.2556 | -0.0416 | 0.214 | 1,089.1874 | 0.135999 | -458.955495 | -458.947702 | -458.946758 | -458.988002 | 29.313 | O=CC12COCCC1O2 | O=CC12COCCC1O2 | true | CCC12CCCCC1C2 | C1CC2OC2CO1 | 128.127 | 29.104 | -0.2568 | 3 | 0 |
40,766 | 3.13092 | 1.25752 | 1.07513 | 1.6887 | 74.96 | -0.254 | 0.0677 | 0.3216 | 1,175.6341 | 0.158603 | -422.964514 | -422.956218 | -422.955273 | -422.997991 | 31.233 | C1CC1C1OCC11CO1 | C1CC1C1OCC12CO2 | false | C1CC1C1CCC12CC2 | C1CC1C1OCC12CO2 | 126.155 | 31.147 | 0.5642 | 2 | 0 |
96,337 | 2.01025 | 1.47892 | 0.92436 | 1.8411 | 74.53 | -0.2419 | 0.0708 | 0.3127 | 1,278.3136 | 0.183109 | -461.355131 | -461.345976 | -461.345032 | -461.388694 | 35.166 | OC1CCOCC(O)C1 | OC1CCOCC(O)C1 | true | CC1CCCCC(C)C1 | C1CCCOCC1 | 132.159 | 32.0666 | -0.4814 | 3 | 2 |
32,169 | 2.81071 | 1.36783 | 0.93081 | 2.102 | 73.47 | -0.2381 | -0.0284 | 0.2097 | 1,201.746 | 0.126995 | -434.130774 | -434.122705 | -434.121761 | -434.165593 | 29.592 | NCC1=NC=CC(O)=N1 | NCc1nccc(O)n1 | false | CCC1CCCC(C)C1 | c1cncnc1 | 125.131 | 31.5882 | -0.3591 | 4 | 2 |
17,809 | 4.58178 | 1.70074 | 1.50848 | 10.3473 | 62.48 | -0.1952 | 0.0126 | 0.2077 | 841.676 | 0.120519 | -399.712852 | -399.706286 | -399.705342 | -399.744109 | 24.678 | [O-]C(=O)C1C2C[NH+]1C2 | O=C([O-])C1C2C[NH+]1C2 | false | CC(C)C1C2CC1C2 | C1C2C[NH+]1C2 | 113.116 | 22.9817 | -3.3668 | 2 | 1 |
123,057 | 2.76351 | 1.01571 | 0.78497 | 3.09 | 76.05 | -0.2384 | 0.0743 | 0.3127 | 1,482.4823 | 0.18075 | -461.311798 | -461.301889 | -461.300945 | -461.347935 | 34.526 | COCCOC1COC1 | COCCOC1COC1 | true | CCCCCC1CCC1 | C1COC1 | 132.159 | 32.435 | 0.0482 | 3 | 0 |
104,284 | 2.02751 | 1.39224 | 1.10771 | 1.6556 | 78.85 | -0.2467 | -0.028 | 0.2187 | 1,230.4681 | 0.179878 | -424.23041 | -424.220435 | -424.219491 | -424.26551 | 36.647 | CCC1(O)CCC1C=O | CCC1(O)CCC1C=O | true | CCC1CCC1(C)CC | C1CCC1 | 128.171 | 34.0288 | 0.7364 | 2 | 1 |
125,345 | 5.97233 | 1.05742 | 0.9034 | 6.1985 | 75.2 | -0.2622 | -0.0959 | 0.1663 | 1,204.3021 | 0.089542 | -411.809926 | -411.80225 | -411.801306 | -411.842929 | 26.934 | CC1=CN=C(N=N1)C#N | Cc1cnc(C#N)nn1 | false | CCC1CCC(C)CC1 | c1cnncn1 | 120.115 | 29.279 | 0.0517 | 4 | 0 |
65,153 | 3.57074 | 1.14395 | 0.99409 | 4.2863 | 68.08 | -0.2732 | 0.0041 | 0.2773 | 1,196.4118 | 0.134326 | -458.970428 | -458.962009 | -458.961065 | -459.003951 | 31.011 | CC1(CO1)C1CC(=O)O1 | CC1(C2CC(=O)O2)CO1 | false | CC1CC(C2(C)CC2)C1 | O=C1CC(C2CO2)O1 | 128.127 | 28.854 | 0.0908 | 3 | 0 |
25,228 | 3.11957 | 1.62724 | 1.08368 | 5.6049 | 77.92 | -0.2206 | -0.0097 | 0.2109 | 1,054.1515 | 0.127829 | -400.822767 | -400.815775 | -400.81483 | -400.854337 | 27.341 | O=C1CCC2=C1C=CN2 | O=C1CCc2[nH]ccc21 | false | CC1CCC2CCCC12 | O=C1CCc2[nH]ccc21 | 121.139 | 33.4442 | 1.1436 | 1 | 1 |
30,722 | 2.88909 | 1.18526 | 0.90949 | 1.7607 | 88.11 | -0.1683 | 0.0567 | 0.225 | 1,360.7597 | 0.182568 | -383.315244 | -383.304922 | -383.303978 | -383.350677 | 37.638 | CCC1=C(N)C(C)=CN1 | CCc1[nH]cc(C)c1N | false | CCC1CCC(C)C1C | c1cc[nH]c1 | 124.187 | 39.3201 | 1.46772 | 1 | 2 |
27,130 | 3.27667 | 1.09185 | 0.86575 | 2.4478 | 65.67 | -0.2258 | -0.0283 | 0.1975 | 1,251.5752 | 0.100147 | -473.861225 | -473.853083 | -473.852138 | -473.895307 | 28.524 | OC1=C(CC=O)OC=N1 | O=CCc1ocnc1O | false | CCCC1CCCC1C | c1cocn1 | 127.099 | 27.9358 | 0.1216 | 4 | 1 |
73,771 | 2.3606 | 1.59621 | 0.9693 | 2.4023 | 79.22 | -0.2422 | -0.0797 | 0.1625 | 1,179.0783 | 0.133687 | -421.904227 | -421.894789 | -421.893845 | -421.941642 | 32.621 | CC1=C(C)C(=O)CC1=O | CC1=C(C)C(=O)CC1=O | true | CC1CC(C)C(C)C1C | O=C1C=CC(=O)C1 | 124.139 | 33.005 | 0.8647 | 2 | 0 |
95,593 | 2.18214 | 1.65046 | 1.02417 | 4.5212 | 75.93 | -0.2306 | -0.0643 | 0.1663 | 1,180.0489 | 0.158984 | -423.076524 | -423.067729 | -423.066784 | -423.110287 | 32.687 | CC1CCCC(=O)C1=O | CC1CCCC(=O)C1=O | true | CC1CCCC(C)C1C | O=C1CCCCC1=O | 126.155 | 33.029 | 0.9446 | 2 | 0 |
104,069 | 3.14955 | 1.03257 | 1.00164 | 2.2427 | 80.57 | -0.2257 | 0.0335 | 0.2592 | 1,321.49 | 0.181397 | -424.243312 | -424.233698 | -424.232754 | -424.277495 | 36.623 | CC1=CCC(O)(CO)C1 | CC1=CCC(O)(CO)C1 | true | CCC1(C)CCC(C)C1 | C1=CCCC1 | 128.171 | 35.0266 | 0.4499 | 2 | 2 |
131,666 | 5.14066 | 0.8415 | 0.74155 | 2.468 | 72.4 | -0.2282 | 0.0263 | 0.2545 | 1,484.0273 | 0.136616 | -455.150289 | -455.141129 | -455.140185 | -455.185331 | 32.306 | OCC1=CC(CO)=NN1 | OCc1cc(CO)[nH]n1 | false | CCC1CCC(CC)C1 | c1cn[nH]c1 | 128.131 | 30.4333 | -0.6057 | 3 | 3 |
88,890 | 3.21993 | 0.94713 | 0.79038 | 5.8879 | 78.07 | -0.2275 | -0.0284 | 0.1991 | 1,426.6973 | 0.134605 | -455.141822 | -455.132747 | -455.131802 | -455.176622 | 32.677 | OC1CC1N=CNC=O | O=CNC=NC1CC1O | false | CCCCCC1CC1C | C1CC1 | 128.131 | 32.1035 | -1.1061 | 3 | 2 |
55,453 | 3.12094 | 1.15608 | 0.91034 | 2.7251 | 79.23 | -0.2398 | -0.0102 | 0.2296 | 1,322.3833 | 0.182459 | -424.26291 | -424.253832 | -424.252888 | -424.297858 | 33.965 | CC(=O)C1CCCCO1 | CC(=O)C1CCCCO1 | true | CC(C)C1CCCCC1 | C1CCOCC1 | 128.171 | 34.272 | 1.1445 | 2 | 0 |
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