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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
70,053 | 3.76964 | 1.12262 | 0.96688 | 2.8937 | 82.09 | -0.2362 | -0.0534 | 0.1828 | 1,235.1883 | 0.147446 | -401.953006 | -401.944831 | -401.943887 | -401.985685 | 31.157 | CC12CN1C=C(C2)C=O | CC12CC(C=O)=CN1C2 | false | CCC1CC2CC2(C)C1 | C1=CN2CC2C1 | 123.155 | 33.875 | 0.5472 | 2 | 0 |
19,281 | 3.18968 | 1.71772 | 1.35671 | 1.1172 | 74.09 | -0.2504 | 0.0752 | 0.3256 | 982.9183 | 0.177215 | -348.969269 | -348.960969 | -348.960025 | -349.001642 | 31.727 | CC1C2CC2C1CO | CC1C(CO)C2CC12 | false | CCC1C(C)C2CC12 | C1CC2CC12 | 112.172 | 31.3368 | 0.8807 | 1 | 1 |
90,811 | 3.2086 | 1.73336 | 1.39162 | 2.3822 | 73.05 | -0.2208 | 0.0617 | 0.2826 | 946.3516 | 0.15015 | -401.872272 | -401.865426 | -401.864482 | -401.903606 | 28.251 | OC1CC2C3C2N2C3C12 | OC1CC2C3C2N2C1C32 | false | CC1CC2C3C2C2C1C32 | C1CC2C3C4C1C4N23 | 123.155 | 30.8068 | -0.568 | 2 | 1 |
123,505 | 3.97746 | 1.74395 | 1.21237 | 1.455 | 84.78 | -0.1996 | -0.0431 | 0.1565 | 953.6736 | 0.117186 | -379.725562 | -379.719567 | -379.718623 | -379.755693 | 24.871 | C1=CN2N=CC=CC2=C1 | c1cnn2cccc2c1 | false | C1CCC2CCCC2C1 | c1cnn2cccc2c1 | 118.139 | 35.192 | 1.3343 | 2 | 0 |
123,098 | 6.71526 | 0.47001 | 0.44655 | 1.7478 | 84.64 | -0.2457 | -0.011 | 0.2347 | 2,498.8863 | 0.201679 | -425.449368 | -425.437638 | -425.436694 | -425.48857 | 39.524 | CCCOCCC(C)=O | CCCOCCC(C)=O | true | CCCCCCC(C)C | 130.187 | 36.408 | 1.3921 | 2 | 0 | |
89,521 | 2.17644 | 1.6683 | 1.23604 | 1.2025 | 84.18 | -0.247 | 0.0779 | 0.3248 | 1,142.8284 | 0.206817 | -388.30249 | -388.293705 | -388.292761 | -388.335399 | 35.443 | CC1CC2(O)CCCC12 | CC1CC2(O)CCCC12 | true | CC1CC2(C)CCCC12 | C1CC2CCC2C1 | 126.199 | 36.0718 | 1.5574 | 1 | 1 |
1,788 | 3.57463 | 1.93782 | 1.60298 | 0.1214 | 74.82 | -0.2552 | 0.0874 | 0.3426 | 912.3929 | 0.193436 | -274.985796 | -274.976984 | -274.97604 | -275.018407 | 32.779 | CCC1(C)CC1C | CCC1(C)CC1C | true | CCC1(C)CC1C | C1CC1 | 98.189 | 32.179 | 2.4425 | 0 | 0 |
47,683 | 2.30677 | 1.74433 | 1.14473 | 2.876 | 67.02 | -0.2682 | -0.0265 | 0.2417 | 1,050.972 | 0.125108 | -475.053082 | -475.045292 | -475.044348 | -475.085905 | 28.948 | N=C1CCOCC(=O)O1 | N=C1CCOCC(=O)O1 | true | CC1CCCCC(C)C1 | N=C1CCOCC(=O)O1 | 129.115 | 29.2547 | -0.07283 | 4 | 1 |
72,824 | 2.86278 | 1.56947 | 1.28147 | 3.7763 | 67.37 | -0.2661 | 0.0024 | 0.2685 | 1,015.0339 | 0.13638 | -458.993554 | -458.985783 | -458.984839 | -459.025977 | 29.274 | CC12COC(=O)C1CO2 | CC12COC(=O)C1CO2 | true | CC1CCC2(C)CCC12 | O=C1OCC2OCC12 | 128.127 | 28.806 | -0.0517 | 3 | 0 |
113,637 | 3.69538 | 0.9594 | 0.80211 | 3.8276 | 69.52 | -0.2835 | -0.0748 | 0.2087 | 1,354.2291 | 0.11125 | -453.935922 | -453.926827 | -453.925882 | -453.970892 | 31.225 | OCC1CN1C(=O)C#N | N#CC(=O)N1CC1CO | false | CCC(C)C1CC1CC | C1CN1 | 126.115 | 28.1998 | -1.28692 | 3 | 1 |
1,542 | 5.60552 | 1.28111 | 1.10217 | 1.2753 | 66.67 | -0.2642 | 0.0337 | 0.2979 | 1,077.1921 | 0.145756 | -309.685872 | -309.677142 | -309.676198 | -309.718959 | 31.07 | CCCC(O)C#C | C#CC(O)CCC | false | CCCC(C)CC | 98.145 | 29.7478 | 0.7806 | 1 | 1 | |
28,795 | 3.2144 | 1.65771 | 1.11741 | 4.6187 | 70.41 | -0.1876 | 0.0472 | 0.2348 | 1,035.5037 | 0.127899 | -434.090476 | -434.082868 | -434.081924 | -434.122884 | 28.003 | NC1=CN=C2OCCN12 | Nc1cnc2n1CCO2 | false | CC1CCC2CCCC12 | c1cn2c(n1)OCC2 | 125.131 | 32.1344 | -0.1423 | 4 | 1 |
89,048 | 3.20219 | 1.10571 | 0.91246 | 6.1016 | 69.09 | -0.2334 | 0.0326 | 0.266 | 1,274.3392 | 0.146842 | -476.221303 | -476.212406 | -476.211462 | -476.255483 | 32.908 | [NH3+]C1CC1OCC([O-])=O | [NH3+]C1CC1OCC(=O)[O-] | false | CC(C)CCC1CC1C | C1CC1 | 131.131 | 26.0401 | -2.8643 | 3 | 1 |
70,464 | 3.50639 | 0.99745 | 0.89632 | 1.2561 | 81.14 | -0.2429 | 0.0554 | 0.2983 | 1,336.3417 | 0.157431 | -385.822333 | -385.813282 | -385.812338 | -385.856182 | 34.628 | OC12CC1CC2CC#C | C#CCC1CC2CC12O | false | CCCC1CC2CC12C | C1CC2CC12 | 122.167 | 34.6138 | 0.7806 | 1 | 1 |
129,350 | 7.28902 | 0.89799 | 0.80112 | 3.7065 | 56.39 | -0.2875 | -0.0423 | 0.2452 | 1,285.9873 | 0.064848 | -525.820888 | -525.813506 | -525.812562 | -525.854088 | 25.187 | N=COC1=NOC(=O)O1 | N=COc1noc(=O)o1 | false | CCCC1CCC(C)C1 | O=c1ocno1 | 130.059 | 24.4507 | -0.38633 | 6 | 1 |
6,372 | 4.36301 | 0.95609 | 0.93389 | 3.3235 | 76.93 | -0.2395 | 0.0384 | 0.2779 | 1,394.9958 | 0.186699 | -366.315288 | -366.304958 | -366.304014 | -366.352289 | 36.156 | CCC(=O)NC(C)C | CCC(=O)NC(C)C | true | CCC(C)CC(C)C | 115.176 | 33.5697 | 0.921 | 1 | 1 | |
112,941 | 4.41882 | 0.82108 | 0.75612 | 5.5844 | 75.66 | -0.2449 | 0.0187 | 0.2636 | 1,538.7604 | 0.171448 | -440.310292 | -440.301134 | -440.30019 | -440.345043 | 33.548 | CCC1CC([NH2+]1)C([O-])=O | CCC1CC(C(=O)[O-])[NH2+]1 | false | CCC1CC(C(C)C)C1 | C1C[NH2+]C1 | 129.159 | 29.4164 | -2.1494 | 2 | 1 |
117,698 | 4.34407 | 0.78533 | 0.77465 | 6.0404 | 76.59 | -0.2768 | 0.0338 | 0.3106 | 1,539.8976 | 0.167764 | -440.293456 | -440.282776 | -440.281832 | -440.329432 | 37.904 | COCC(C)(O)CC#N | COCC(C)(O)CC#N | true | CCCC(C)(C)CCC | 129.159 | 32.7298 | 0.29748 | 3 | 1 | |
120,542 | 5.62919 | 0.62068 | 0.60269 | 5.1433 | 78.61 | -0.2394 | 0.027 | 0.2664 | 1,832.8285 | 0.170226 | -440.287137 | -440.277195 | -440.276251 | -440.324144 | 34.176 | OCCC1CN(C1)C=O | O=CN1CC(CCO)C1 | false | CCCC1CC(CC)C1 | C1CNC1 | 129.159 | 32.8298 | -0.543 | 2 | 1 |
74,380 | 3.16492 | 1.18874 | 0.91741 | 2.8109 | 70.88 | -0.226 | -0.0179 | 0.2082 | 1,232.5492 | 0.136732 | -455.177967 | -455.169545 | -455.168601 | -455.211508 | 31.172 | NC1=NC(CCO1)C=O | NC1=NC(C=O)CCO1 | false | CCC1CCCC(C)C1 | C1=NCCCO1 | 128.131 | 32.0434 | -0.7111 | 4 | 1 |
127,992 | 3.84422 | 1.23346 | 0.9395 | 5.2083 | 76.86 | -0.2253 | -0.0699 | 0.1554 | 1,197.0058 | 0.111925 | -450.105795 | -450.097219 | -450.096275 | -450.139424 | 30.889 | CN=C1ON=CC(N)=N1 | CN=c1nc(N)cno1 | false | CCC1CCCC(C)C1 | N=c1nccno1 | 126.119 | 30.1974 | -0.8177 | 5 | 1 |
87,935 | 3.42069 | 1.13032 | 0.97343 | 3.0625 | 72.19 | -0.2216 | -0.0163 | 0.2054 | 1,219.8162 | 0.147335 | -439.079879 | -439.071481 | -439.070537 | -439.113142 | 32.165 | OC1CC11CC(=O)CN1 | O=C1CNC2(C1)CC2O | false | CC1CCC2(C1)CC2C | O=C1CNC2(CC2)C1 | 127.143 | 30.9815 | -0.9478 | 3 | 2 |
39,577 | 2.56279 | 1.98163 | 1.58285 | 1.2228 | 80.03 | -0.2421 | 0.0231 | 0.2652 | 933.0719 | 0.162831 | -385.91124 | -385.904458 | -385.903514 | -385.941973 | 28.541 | C1C=CC2CC=CC1O2 | C1=CC2CC=CC(C1)O2 | false | C1CC2CCCC(C1)C2 | C1=CC2CC=CC(C1)O2 | 122.167 | 36.175 | 1.66 | 1 | 0 |
80,319 | 3.59544 | 1.14078 | 1.10684 | 1.3227 | 84.09 | -0.2219 | -0.0284 | 0.1935 | 1,152.8605 | 0.13561 | -384.653308 | -384.645258 | -384.644314 | -384.685662 | 31.68 | OC1C2CC(=CC12)C#C | C#CC1=CC2C(O)C2C1 | false | CCC1CC2C(C)C2C1 | C1=CC2CC2C1 | 120.151 | 34.5198 | 0.5566 | 1 | 1 |
85,268 | 2.82113 | 1.33212 | 1.00437 | 2.0926 | 76.31 | -0.2375 | -0.016 | 0.2215 | 1,194.3141 | 0.1593 | -423.049282 | -423.040862 | -423.039917 | -423.082312 | 32.626 | OC1CC(=O)C2(CC2)C1 | O=C1CC(O)CC12CC2 | false | CC1CC(C)C2(CC2)C1 | O=C1CCCC12CC2 | 126.155 | 31.9148 | 0.4904 | 2 | 1 |
75,065 | 2.32796 | 1.93064 | 1.15091 | 4.404 | 71.67 | -0.2306 | -0.0339 | 0.1967 | 1,027.6968 | 0.125626 | -434.07141 | -434.063493 | -434.062549 | -434.103834 | 30.209 | NC1=NCC(=O)C11CN1 | NC1=NCC(=O)C12CN2 | false | CC1CCC(C)C12CC2 | O=C1CN=CC12CN2 | 125.131 | 32.2301 | -1.7317 | 4 | 2 |
1,008 | 9.85901 | 2.01037 | 1.66986 | 1.2645 | 58.6 | -0.238 | -0.035 | 0.203 | 673.579 | 0.067576 | -322.172641 | -322.167108 | -322.166164 | -322.201892 | 20.117 | C#CC1=CN=CO1 | C#Cc1cnco1 | false | CCC1CCCC1 | c1cocn1 | 93.085 | 24.438 | 0.6559 | 2 | 0 |
7,366 | 3.65979 | 1.05946 | 0.88578 | 2.8015 | 72.47 | -0.2637 | -0.0252 | 0.2386 | 1,351.3241 | 0.174072 | -386.171632 | -386.161702 | -386.160757 | -386.206916 | 35.006 | CCCC(O)C(C)=O | CCCC(O)C(C)=O | true | CCCC(C)C(C)C | 116.16 | 31.5958 | 0.7364 | 2 | 1 | |
95,073 | 2.14953 | 1.8619 | 1.31679 | 1.5396 | 84.05 | -0.2541 | 0.0636 | 0.3177 | 1,087.9935 | 0.207593 | -388.296982 | -388.288426 | -388.287482 | -388.329356 | 35.011 | CC12CC(C1)CCC2O | CC12CC(CCC1O)C2 | false | CC1CCC2CC1(C)C2 | C1CC2CC(C1)C2 | 126.199 | 36.0718 | 1.5574 | 1 | 1 |
113,759 | 2.84311 | 0.89998 | 0.85934 | 3.8402 | 84.31 | -0.2357 | 0.0286 | 0.2643 | 1,503.4855 | 0.193134 | -404.363286 | -404.353017 | -404.352073 | -404.399047 | 36.926 | CCC1CC1N(C)C=O | CCC1CC1N(C)C=O | true | CCC(C)C1CC1CC | C1CC1 | 127.187 | 36.013 | 0.8731 | 1 | 0 |
12,916 | 2.99073 | 1.48212 | 1.16769 | 2.4676 | 65.94 | -0.2421 | -0.0729 | 0.1692 | 1,032.6697 | 0.115763 | -399.736658 | -399.727641 | -399.726697 | -399.770921 | 31.138 | OC12C[NH2+]C1[C-]2C=O | O=C[C-]1C2[NH2+]CC12O | false | CCC1C2CCC12C | [CH-]1C2C[NH2+]C12 | 113.116 | 24.8372 | -2.54991 | 2 | 2 |
133,865 | 2.8946 | 2.08696 | 1.42818 | 2.148 | 88.57 | -0.1325 | -0.0539 | 0.0786 | 915.8811 | 0.14686 | -401.792449 | -401.785191 | -401.784247 | -401.823773 | 29.474 | C1C2CN3CC4OC1C234 | C1C2CN3CC4OC1C243 | false | C1C2CC3CC4CC1C234 | C1C2CN3CC4OC1C243 | 123.155 | 31.072 | -0.1583 | 2 | 0 |
32,661 | 2.02411 | 1.71188 | 1.04686 | 2.6999 | 78.08 | -0.22 | 0.0196 | 0.2396 | 1,176.1536 | 0.160802 | -419.245637 | -419.2367 | -419.235756 | -419.27992 | 32.755 | CCN1C=CN=C1CO | CCn1ccnc1CO | false | CCC1CCCC1CC | c1c[nH]cn1 | 126.159 | 33.8238 | 0.3953 | 3 | 1 |
105,365 | 2.91221 | 0.99667 | 0.82886 | 1.583 | 85.65 | -0.256 | 0.0886 | 0.3446 | 1,492.8343 | 0.204618 | -388.262998 | -388.253155 | -388.252211 | -388.298368 | 36.876 | CCC1(CC2CC2)CO1 | CCC1(CC2CC2)CO1 | true | CCC1(CC2CC2)CC1 | C1CC1CC1CO1 | 126.199 | 36.315 | 1.9655 | 1 | 0 |
22,735 | 2.41401 | 1.39804 | 0.98752 | 1.9047 | 77.13 | -0.2463 | -0.0145 | 0.2319 | 1,214.8538 | 0.145464 | -439.009616 | -439.000621 | -438.999677 | -439.043612 | 33.378 | CC1CC2(CO2)C1=NO | CC1CC2(CO2)C1=NO | true | CCC1C(C)CC12CC2 | N=C1CCC12CO2 | 127.143 | 31.6855 | 0.6254 | 3 | 1 |
16,519 | 3.59912 | 2.32356 | 1.81503 | 1.7217 | 70.09 | -0.2193 | 0.0911 | 0.3105 | 793.5317 | 0.155327 | -347.777342 | -347.770741 | -347.769797 | -347.807598 | 26.913 | CC12CCC3OC1C23 | CC12CCC3OC1C32 | false | CC12CCC3CC1C32 | C1CC2C3OC1C23 | 110.156 | 29.492 | 1.1837 | 1 | 0 |
61,660 | 3.97355 | 0.84559 | 0.72985 | 1.2663 | 86.24 | -0.248 | 0.0396 | 0.2876 | 1,583.1273 | 0.180082 | -387.036813 | -387.026979 | -387.026034 | -387.072439 | 36.398 | CC(OC1CCC1)C#C | C#CC(C)OC1CCC1 | false | CCC(C)CC1CCC1 | C1CCC1 | 124.183 | 37.019 | 1.5772 | 1 | 0 |
70,854 | 3.64724 | 1.59335 | 1.33417 | 1.1574 | 73.67 | -0.2208 | 0.0638 | 0.2845 | 981.9037 | 0.147996 | -401.888314 | -401.880996 | -401.880052 | -401.919393 | 30.274 | CC12CC3(O)C4C3N1C24 | CC12CC3(O)C4C3N1C42 | false | CC12CC3(C)C4C1C2C43 | C1C2C3C2N2C1C32 | 123.155 | 30.8768 | -0.4239 | 2 | 1 |
36,218 | 4.06449 | 1.09942 | 0.98922 | 2.5136 | 73.06 | -0.2262 | 0.001 | 0.2272 | 1,190.1969 | 0.12601 | -396.939828 | -396.932109 | -396.931165 | -396.97287 | 29.054 | N#CCC1=NC2CC2N1 | N#CCC1=NC2CC2N1 | true | CCCC1CC2CC2C1 | C1=NC2CC2N1 | 121.143 | 32.9937 | 0.04268 | 3 | 1 |
79,913 | 2.27651 | 1.49869 | 1.26878 | 0.2658 | 91.23 | -0.2135 | 0.027 | 0.2405 | 1,173.1979 | 0.206017 | -351.165884 | -351.156659 | -351.155715 | -351.199048 | 36.329 | CC1C2C=C(C)C(C)C12 | CC1=CC2C(C)C2C1C | false | CC1CC2C(C)C2C1C | C1=CC2CC2C1 | 122.211 | 39.065 | 2.4645 | 0 | 0 |
37,743 | 3.29345 | 1.97517 | 1.49226 | 1.7224 | 73.8 | -0.2158 | 0.0666 | 0.2824 | 893.8716 | 0.149791 | -401.832152 | -401.825861 | -401.824917 | -401.86241 | 26.954 | C1CN2C3C4OC3(C1)C24 | C1CN2C3C4OC3(C1)C42 | false | C1CC2C3C4CC3(C1)C24 | C1CN2C3C4OC3(C1)C42 | 123.155 | 31.12 | -0.0158 | 2 | 0 |
101,352 | 2.57979 | 0.93587 | 0.80552 | 1.4879 | 83.09 | -0.2372 | 0.076 | 0.3132 | 1,539.2735 | 0.203239 | -425.394831 | -425.383951 | -425.383007 | -425.431114 | 39.229 | COC1CC1C(C)CO | COC1CC1C(C)CO | true | CCC(C)C1CC1CC | C1CC1 | 130.187 | 35.1538 | 0.6497 | 2 | 1 |
22,390 | 2.75184 | 1.53509 | 1.15689 | 1.3568 | 71.91 | -0.2371 | 0.0055 | 0.2426 | 1,059.1525 | 0.136691 | -455.061988 | -455.054242 | -455.053298 | -455.093953 | 30.735 | ON=C1CN2CC1(O)C2 | ON=C1CN2CC1(O)C2 | true | CCC1CC2CC1(C)C2 | N=C1CN2CC1C2 | 128.131 | 30.6113 | -1.1231 | 4 | 2 |
39,389 | 2.36362 | 2.1791 | 1.45581 | 1.7624 | 74.11 | -0.2552 | 0.0559 | 0.3111 | 936.4495 | 0.161579 | -422.963745 | -422.956852 | -422.955908 | -422.994605 | 28.9 | C1C2CC11OC1COC2 | C1OCC2OC23CC1C3 | false | C1CC2CC3(C2)CC3C1 | C1OCC2OC23CC1C3 | 126.155 | 31.147 | 0.5642 | 2 | 0 |
46,711 | 3.24912 | 1.7435 | 1.31577 | 3.5374 | 74.6 | -0.2428 | 0.01 | 0.2528 | 960.756 | 0.139472 | -417.946068 | -417.939519 | -417.938575 | -417.977055 | 26.388 | N=C1OCC2C3CN2C13 | N=C1OCC2C3CN2C13 | true | CC1CCC2C3CC2C13 | N=C1OCC2C3CN2C13 | 124.143 | 31.4507 | -0.32353 | 3 | 1 |
77 | 10.20392 | 4.16834 | 3.07281 | 1.7569 | 39.33 | -0.2685 | 0.0174 | 0.2859 | 427.6606 | 0.089436 | -268.32127 | -268.315051 | -268.314106 | -268.351214 | 19.501 | COC(C)=O | COC(C)=O | true | CCC(C)C | 74.079 | 17.69 | 0.1793 | 2 | 0 | |
8,462 | 3.0197 | 2.01381 | 1.50503 | 3.9097 | 69.85 | -0.2295 | -0.0106 | 0.2189 | 894.4914 | 0.140635 | -363.848659 | -363.840552 | -363.839608 | -363.880798 | 30.261 | CC12CC(=O)C1(C)N2 | CC12CC(=O)C1(C)N2 | true | CC1CC2(C)CC12C | O=C1CC2NC12 | 111.144 | 29.5697 | 0.0798 | 2 | 1 |
61,516 | 2.4118 | 1.14773 | 0.94334 | 4.6111 | 82.59 | -0.245 | 0.0317 | 0.2767 | 1,352.9591 | 0.181618 | -383.269689 | -383.25965 | -383.258705 | -383.305064 | 36.783 | CC(CC1(C)CN1)C#N | CC(C#N)CC1(C)CN1 | false | CCC(C)CC1(C)CC1 | C1CN1 | 124.187 | 35.8017 | 0.89808 | 2 | 1 |
76,802 | 2.19782 | 1.82418 | 1.25769 | 1.7897 | 67.17 | -0.261 | 0.0463 | 0.3073 | 1,026.2533 | 0.148586 | -476.176788 | -476.168755 | -476.167811 | -476.209266 | 31.783 | OC1C(O)C2(CN2)C1O | OC1C(O)C2(CN2)C1O | true | CC1C(C)C2(CC2)C1C | C1CC2(C1)CN2 | 131.131 | 28.7541 | -2.5753 | 4 | 4 |
109,081 | 4.00826 | 1.00496 | 0.91814 | 0.2881 | 92.2 | -0.2241 | 0.0315 | 0.2555 | 1,402.6619 | 0.207523 | -351.16975 | -351.16105 | -351.160106 | -351.203373 | 33.929 | CCC1=CC2CCC2C1 | CCC1=CC2CCC2C1 | true | CCC1CC2CCC2C1 | C1=CC2CCC2C1 | 122.211 | 39.205 | 2.7527 | 0 | 0 |
112,733 | 2.41773 | 1.18528 | 1.00357 | 1.0669 | 82.5 | -0.244 | 0.0819 | 0.3259 | 1,342.5892 | 0.202844 | -425.415183 | -425.404567 | -425.403623 | -425.450247 | 39.612 | COC1CC(C)C1(C)O | COC1CC(C)C1(C)O | true | CCC1CC(C)C1(C)C | C1CCC1 | 130.187 | 35.2018 | 0.7922 | 2 | 1 |
96,968 | 3.34472 | 1.18231 | 0.95333 | 1.9842 | 74.42 | -0.2572 | -0.0414 | 0.2159 | 1,222.5477 | 0.122285 | -437.859399 | -437.850787 | -437.849843 | -437.893156 | 30.581 | CN=C1OC2CC12C=O | CN=C1OC2CC12C=O | true | CCC1CC2CC12CC | N=C1OC2CC12 | 125.127 | 31.346 | 0.0025 | 3 | 0 |
130,686 | 3.27499 | 1.37188 | 0.96771 | 4.1444 | 62.87 | -0.2445 | -0.108 | 0.1365 | 1,057.586 | 0.053746 | -504.777884 | -504.770598 | -504.769654 | -504.810153 | 25.478 | O=C1NC2=C(ON=N2)O1 | O=c1[nH]c2nnoc2o1 | false | CC1CC2CCCC2C1 | O=c1[nH]c2nnoc2o1 | 127.059 | 24.6907 | -0.4959 | 5 | 1 |
70,946 | 3.43098 | 1.4019 | 1.12496 | 3.0185 | 67.03 | -0.2464 | -0.0455 | 0.2009 | 1,057.8632 | 0.108921 | -457.653598 | -457.645769 | -457.644825 | -457.68607 | 29.172 | CC12OC3(C=O)C1OC23 | CC12OC3(C=O)C1OC23 | true | CCC12CC3(C)C1CC32 | O1C2C3OC2C13 | 126.111 | 26.946 | -0.506 | 3 | 0 |
104,248 | 2.10102 | 1.28724 | 1.09085 | 4.1009 | 86.26 | -0.2951 | 0.0285 | 0.3236 | 1,274.7534 | 0.193697 | -367.232532 | -367.222736 | -367.221792 | -367.266904 | 36.859 | CCC1(C)CCC1C#N | CCC1(C)CCC1C#N | true | CCC1CCC1(C)CC | C1CCC1 | 123.199 | 36.735 | 2.33628 | 1 | 0 |
83,568 | 2.11744 | 1.88542 | 1.73493 | 1.4285 | 81.84 | -0.2346 | 0.0211 | 0.2558 | 979.586 | 0.18558 | -387.112518 | -387.104938 | -387.103993 | -387.143996 | 31.108 | CC1C2CC=CC1CO2 | CC1C2C=CCC1OC2 | false | CC1C2CCCC1CC2 | C1=CC2COC(C1)C2 | 124.183 | 36.151 | 1.5974 | 1 | 0 |
27,352 | 1.90602 | 1.81435 | 0.93495 | 5.9446 | 75.83 | -0.2094 | -0.0046 | 0.2048 | 1,193.1495 | 0.125055 | -437.958412 | -437.950167 | -437.949223 | -437.991047 | 31.383 | CC1=CC(=O)C=C(O)N1 | Cc1cc(=O)cc(O)[nH]1 | false | CC1CC(C)CC(C)C1 | O=c1cc[nH]cc1 | 125.127 | 33.4645 | 0.38892 | 2 | 2 |
104,986 | 2.39533 | 1.27646 | 1.10752 | 1.8349 | 80.68 | -0.2573 | 0.0781 | 0.3354 | 1,265.3915 | 0.202914 | -425.419834 | -425.409428 | -425.408484 | -425.454455 | 40.039 | CCC1(CO1)C(C)(C)O | CCC1(C(C)(C)O)CO1 | false | CCC1(C(C)(C)C)CC1 | C1CO1 | 130.187 | 35.2718 | 0.9363 | 2 | 1 |
65,886 | 4.11682 | 0.75833 | 0.7092 | 1.1925 | 91.65 | -0.2465 | -0.0198 | 0.2267 | 1,594.8709 | 0.133532 | -384.615018 | -384.605712 | -384.604768 | -384.649584 | 33.856 | CC1(COC1)C#CC#C | C#CC#CC1(C)COC1 | false | CCCCC1(C)CCC1 | C1COC1 | 120.151 | 35.535 | 0.6595 | 1 | 0 |
94,803 | 2.78484 | 1.32015 | 1.09479 | 1.3561 | 85.54 | -0.2572 | 0.0672 | 0.3244 | 1,231.5655 | 0.206384 | -388.295568 | -388.286381 | -388.285437 | -388.329506 | 36.192 | CC1CCC2(CC2)C1O | CC1CCC2(CC2)C1O | true | CC1CCC2(CC2)C1C | C1CCC2(C1)CC2 | 126.199 | 36.0718 | 1.5574 | 1 | 1 |
1,096 | 4.06598 | 1.55413 | 1.52831 | 0.9971 | 71.47 | -0.244 | 0.0805 | 0.3245 | 977.9934 | 0.191545 | -312.129019 | -312.119517 | -312.118573 | -312.162768 | 34.56 | CCOC(C)(C)C | CCOC(C)(C)C | true | CCCC(C)(C)C | 102.177 | 31.379 | 1.8214 | 1 | 0 | |
55,662 | 2.53309 | 1.16849 | 0.94952 | 2.3882 | 69.52 | -0.2637 | -0.0394 | 0.2243 | 1,258.7221 | 0.107422 | -457.764269 | -457.754438 | -457.753494 | -457.800263 | 33.279 | CC(=O)OC(C=O)C#C | C#CC(C=O)OC(C)=O | false | CCC(CC)CC(C)C | 126.111 | 30.451 | -0.2498 | 3 | 0 | |
130,116 | 5.59286 | 0.92761 | 0.85024 | 2.3068 | 80.78 | -0.195 | 0.0324 | 0.2275 | 1,370.7993 | 0.150189 | -398.138401 | -398.130048 | -398.129104 | -398.17167 | 31.915 | NC1=NNC(=C1)C1CC1 | Nc1cc(C2CC2)[nH]n1 | false | CC1CCC(C2CC2)C1 | c1cc(C2CC2)[nH]n1 | 123.159 | 34.9751 | 0.8693 | 2 | 2 |
70,379 | 2.34089 | 1.52547 | 1.32641 | 3.8506 | 82.84 | -0.2659 | 0.0374 | 0.3034 | 1,092.2526 | 0.170185 | -366.011034 | -366.001972 | -366.001028 | -366.044168 | 34.773 | CC12CC1CC2(C)C#N | CC1(C#N)CC2CC21C | false | CCC1(C)CC2CC21C | C1CC2CC12 | 121.183 | 34.551 | 1.94618 | 1 | 0 |
71,786 | 3.03333 | 1.92612 | 1.78187 | 1.4905 | 77.24 | -0.2347 | 0.0663 | 0.301 | 881.5925 | 0.160844 | -385.824986 | -385.818428 | -385.817484 | -385.855384 | 28.224 | CC12OC3C4CC1C4C23 | CC12OC3C4CC1C4C32 | false | CC12CC3C4CC1C4C32 | C1C2C3OC4C1C2C34 | 122.167 | 31.855 | 1.0396 | 1 | 0 |
127,202 | 3.04343 | 1.34944 | 0.99521 | 2.6915 | 68.58 | -0.2223 | -0.0077 | 0.2146 | 1,151.8199 | 0.124417 | -471.192832 | -471.184093 | -471.183149 | -471.226548 | 31.274 | CN1C(=N)ON=C1CO | Cn1c(CO)noc1=N | false | CCC1CCC(C)C1C | N=c1[nH]cno1 | 129.119 | 27.2515 | -1.01513 | 5 | 2 |
10,580 | 2.63401 | 1.91074 | 1.32416 | 4.1654 | 70.37 | -0.2412 | 0.0073 | 0.2485 | 928.0102 | 0.106054 | -341.541597 | -341.53342 | -341.532476 | -341.57388 | 30.108 | NC1CC1(C#C)C#N | C#CC1(C#N)CC1N | false | CCC1(CC)CC1C | C1CC1 | 106.128 | 29.4714 | -0.13942 | 2 | 1 |
128,430 | 3.67162 | 1.10387 | 0.87389 | 6.2407 | 67.7 | -0.2585 | -0.0333 | 0.2252 | 1,279.3479 | 0.125193 | -471.15535 | -471.147276 | -471.146332 | -471.188408 | 29.523 | C[NH2+]CC1=NON=C1[O-] | C[NH2+]Cc1nonc1[O-] | false | CCCC1CCCC1C | c1cnon1 | 129.119 | 25.2974 | -2.1636 | 4 | 1 |
8,535 | 4.22917 | 1.8157 | 1.53013 | 1.8795 | 71.54 | -0.2251 | 0.0847 | 0.3098 | 891.8071 | 0.152643 | -347.721753 | -347.714428 | -347.713484 | -347.752817 | 28.822 | CC1C2C3OC2(C)C13 | CC1C2C3OC2(C)C13 | true | CC1C2C3CC2(C)C13 | C1C2C3OC2C13 | 110.156 | 29.422 | 1.0396 | 1 | 0 |
68,175 | 3.53447 | 1.42836 | 1.22046 | 3.948 | 67.88 | -0.2635 | 0.0134 | 0.2769 | 1,015.3067 | 0.137114 | -458.990848 | -458.983397 | -458.982453 | -459.022489 | 29.484 | OC12CC(C1)C(=O)OC2 | O=C1OCC2(O)CC1C2 | false | CC1CCC2(C)CC1C2 | O=C1OCC2CC1C2 | 128.127 | 28.6328 | -0.3157 | 3 | 1 |
100,008 | 2.48056 | 1.19074 | 0.99992 | 2.5608 | 75.28 | -0.2581 | -0.0335 | 0.2247 | 1,288.3099 | 0.177877 | -461.366006 | -461.355175 | -461.354231 | -461.401693 | 39.211 | COC(C)(C)C(O)C=O | COC(C)(C)C(O)C=O | true | CCC(C)C(C)(C)CC | 132.159 | 33.1588 | -0.0288 | 3 | 1 | |
23,326 | 3.42908 | 1.29377 | 1.2088 | 1.969 | 74.89 | -0.2395 | 0.0071 | 0.2465 | 1,080.2238 | 0.149736 | -439.054156 | -439.046863 | -439.045919 | -439.085833 | 29.327 | ON=C1CC2COC1C2 | ON=C1CC2COC1C2 | true | CCC1CC2CCC1C2 | N=C1CC2COC1C2 | 127.143 | 31.6855 | 0.6254 | 3 | 1 |
72,426 | 2.75292 | 1.73845 | 1.40493 | 4.5761 | 67.51 | -0.2498 | 0.0038 | 0.2536 | 961.5765 | 0.137064 | -459.008026 | -459.000761 | -458.999817 | -459.039438 | 28.802 | CC12COC(C1)C(=O)O2 | CC12COC(C1)C(=O)O2 | true | CC1CC2(C)CCC1C2 | O=C1OC2COC1C2 | 128.127 | 28.854 | 0.0908 | 3 | 0 |
57,611 | 3.42904 | 1.02617 | 0.96431 | 2.2987 | 80.7 | -0.2399 | 0.0354 | 0.2753 | 1,303.6157 | 0.168481 | -403.091094 | -403.081186 | -403.080241 | -403.125532 | 37.494 | CC(O)(CC#C)C1CN1 | C#CCC(C)(O)C1CN1 | false | CCCC(C)(C)C1CC1 | C1CN1 | 125.171 | 35.8645 | -0.2675 | 2 | 2 |
99,323 | 5.47911 | 0.65026 | 0.60706 | 3.6814 | 70.69 | -0.2573 | 0.0177 | 0.275 | 1,785.7526 | 0.14636 | -476.223169 | -476.213547 | -476.212603 | -476.259651 | 33.417 | OCC(=O)NCC1CO1 | O=C(CO)NCC1CO1 | false | CCC(C)CCC1CC1 | C1CO1 | 131.131 | 29.8355 | -1.5063 | 3 | 2 |
126,445 | 2.15213 | 1.46093 | 0.93594 | 1.4374 | 78.8 | -0.2012 | 0.0133 | 0.2145 | 1,288.7605 | 0.160664 | -415.396618 | -415.387125 | -415.386181 | -415.431688 | 33.791 | CCC1=NNN=C1NC | CCc1n[nH]nc1NC | false | CCC1CCCC1CC | c1cn[nH]n1 | 126.163 | 35.3074 | 0.4088 | 3 | 2 |
80,408 | 2.4963 | 1.78087 | 1.33755 | 3.2775 | 67.88 | -0.2257 | -0.0307 | 0.195 | 989.6964 | 0.135129 | -458.954185 | -458.946105 | -458.945161 | -458.986634 | 31.025 | CC12CC(O1)C(O)C2=O | CC12CC(O1)C(O)C2=O | true | CC1C2CC(C)(C2)C1C | O=C1CC2CC1O2 | 128.127 | 28.9088 | -0.5224 | 3 | 1 |
106,515 | 3.08435 | 1.28496 | 1.13825 | 1.4891 | 84.64 | -0.2339 | 0.0806 | 0.3145 | 1,201.7479 | 0.207662 | -388.286298 | -388.277874 | -388.276929 | -388.318967 | 33.955 | CCC12CC(C1)OCC2 | CCC12CCOC(C1)C2 | false | CCC12CCCC(C1)C2 | C1CC2CC(C2)O1 | 126.199 | 36.315 | 1.9655 | 1 | 0 |
4,931 | 4.87413 | 1.50965 | 1.16107 | 1.4538 | 60.01 | -0.1817 | 0.0561 | 0.2379 | 969.6656 | 0.107862 | -415.889463 | -415.881836 | -415.880891 | -415.921614 | 27.59 | COC1=CNC(O)=N1 | COc1c[nH]c(O)n1 | false | CCC1CCC(C)C1 | c1c[nH]cn1 | 114.104 | 26.8045 | 0.1239 | 3 | 2 |
54,943 | 2.58889 | 1.81036 | 1.32198 | 2.5968 | 67.77 | -0.2441 | 0.0154 | 0.2595 | 973.3285 | 0.138653 | -455.146891 | -455.13953 | -455.138586 | -455.178575 | 29.052 | [O-]C(=O)C1CN(C1)C=[NH2+] | [NH2+]=CN1CC(C(=O)[O-])C1 | false | CCC1CC(C(C)C)C1 | C1CNC1 | 128.131 | 28.0594 | -3.5445 | 2 | 1 |
94,088 | 4.09205 | 0.87515 | 0.76607 | 2.8872 | 79.58 | -0.2468 | -0.0204 | 0.2264 | 1,475.1531 | 0.183026 | -424.258013 | -424.248966 | -424.248022 | -424.292144 | 34.202 | OC1CCC(CC1)C=O | O=CC1CCC(O)CC1 | false | CCC1CCC(C)CC1 | C1CCCCC1 | 128.171 | 34.0288 | 0.7364 | 2 | 1 |
63,320 | 2.63922 | 1.58809 | 1.32869 | 5.127 | 71.34 | -0.2727 | 0.0175 | 0.2903 | 1,033.3734 | 0.147101 | -439.115389 | -439.107166 | -439.106222 | -439.147879 | 31.662 | CC1(C)OC(=O)N2CC12 | CC1(C)OC(=O)N2CC21 | false | CC1CC(C)(C)C2CC12 | O=C1OCC2CN12 | 127.143 | 31.054 | 0.5994 | 2 | 0 |
107,192 | 2.97 | 1.20266 | 1.13992 | 2.4876 | 75.25 | -0.2095 | 0.0657 | 0.2752 | 1,164.909 | 0.158529 | -422.935753 | -422.927213 | -422.926268 | -422.96886 | 33.291 | OCC12CC1C1C(O)C21 | OCC12CC1C1C(O)C12 | false | CCC12CC1C1C(C)C12 | C1C2C1C1CC21 | 126.155 | 30.6126 | -0.3945 | 2 | 2 |
29,839 | 3.88219 | 1.09826 | 0.86537 | 4.5722 | 86.94 | -0.2057 | 0.0116 | 0.2174 | 1,317.8356 | 0.135019 | -380.888511 | -380.879239 | -380.878295 | -380.923435 | 33.149 | CN1C=C(N=C1C)C#C | C#Cc1cn(C)c(C)n1 | false | CCC1CC(C)C(C)C1 | c1c[nH]cn1 | 120.155 | 35.88 | 0.70982 | 2 | 0 |
85,738 | 3.36404 | 1.19011 | 1.02089 | 2.0454 | 80.95 | -0.252 | 0.0529 | 0.3049 | 1,219.0239 | 0.158758 | -385.855249 | -385.846753 | -385.845808 | -385.888252 | 32.878 | CC1CC(C#C)C2OC12 | C#CC1CC(C)C2OC12 | false | CCC1CC(C)C2CC12 | C1CC2OC2C1 | 122.167 | 34.765 | 1.043 | 1 | 0 |
13,772 | 3.67392 | 1.42305 | 1.18514 | 1.004 | 66.91 | -0.2639 | 0.0139 | 0.2778 | 1,020.2427 | 0.127395 | -383.676403 | -383.667723 | -383.666778 | -383.710153 | 31.61 | CC(O)C1OC1C#C | C#CC1OC1C(C)O | false | CCC1CC1C(C)C | C1CO1 | 112.128 | 29.1748 | -0.2322 | 2 | 1 |
12,446 | 3.80677 | 2.01171 | 1.38976 | 1.4426 | 66.09 | -0.2347 | -0.0013 | 0.2335 | 855.9992 | 0.122133 | -395.998117 | -395.991297 | -395.990353 | -396.029418 | 25.543 | N=C1NC=NCCO1 | N=C1NC=NCCO1 | true | CC1CCCCCC1 | N=C1NC=NCCO1 | 113.12 | 30.1734 | -0.43073 | 3 | 2 |
52,689 | 2.96104 | 0.88036 | 0.71018 | 1.8237 | 87.74 | -0.2369 | 0.0551 | 0.292 | 1,640.7986 | 0.180628 | -387.054804 | -387.0443 | -387.043356 | -387.092648 | 36.303 | CC#CC(C)C1CCO1 | CC#CC(C)C1CCO1 | true | CCCC(C)C1CCC1 | C1COC1 | 124.183 | 36.971 | 1.4347 | 1 | 0 |
84,989 | 2.32573 | 1.46349 | 1.19688 | 2.967 | 82.88 | -0.2509 | 0.0354 | 0.2863 | 1,182.6218 | 0.193855 | -404.390442 | -404.380828 | -404.379884 | -404.424533 | 36.68 | CC1CC(C)(C)C(=N)O1 | CC1CC(C)(C)C(=N)O1 | true | CC1CC(C)C(C)(C)C1 | N=C1CCCO1 | 127.187 | 36.6717 | 1.79867 | 2 | 1 |
50,480 | 4.18614 | 0.88264 | 0.75863 | 2.8723 | 79.81 | -0.2628 | -0.064 | 0.1988 | 1,415.7654 | 0.124483 | -400.789099 | -400.780737 | -400.779793 | -400.823224 | 29.685 | O=CC1CCC(=C1)C#N | N#CC1=CC(C=O)CC1 | false | CCC1CCC(CC)C1 | C1=CCCC1 | 121.139 | 32.484 | 1.04528 | 2 | 0 |
79,179 | 2.78714 | 1.70606 | 1.34142 | 2.1818 | 76.9 | -0.2253 | 0.0629 | 0.2882 | 1,016.6995 | 0.172827 | -403.108489 | -403.100817 | -403.099872 | -403.140194 | 31.244 | CC1C2C3C(CN23)C1O | CC1C(O)C2CN3C1C23 | false | CC1C(C)C2C3CC1C32 | C1CC2C3C1CN23 | 125.171 | 32.9428 | -0.3204 | 2 | 1 |
19,830 | 3.57109 | 2.23422 | 1.88043 | 1.4105 | 66.89 | -0.2146 | 0.0562 | 0.2707 | 768.6908 | 0.143555 | -363.777006 | -363.77046 | -363.769516 | -363.80729 | 26.575 | OC1CN2C3CC3C12 | OC1CN2C3CC3C12 | true | CC1CC2C3CC3C12 | C1CN2C1C1CC12 | 111.144 | 28.3958 | -0.5664 | 2 | 1 |
10,489 | 2.65563 | 1.64791 | 1.2311 | 1.1311 | 73.28 | -0.2571 | 0.0543 | 0.3114 | 1,037.5982 | 0.151582 | -347.751842 | -347.742862 | -347.741918 | -347.785457 | 33.088 | OCC1(CC#C)CC1 | C#CCC1(CO)CC1 | false | CCCC1(CC)CC1 | C1CC1 | 110.156 | 32.2028 | 0.7822 | 1 | 1 |
14,696 | 10.01481 | 0.57961 | 0.57321 | 2.7086 | 72.5 | -0.2492 | -0.03 | 0.2192 | 1,892.8084 | 0.126643 | -383.701963 | -383.692311 | -383.691367 | -383.738916 | 31.136 | COCC#CCC=O | COCC#CCC=O | true | CCCCCCCC | 112.128 | 30.333 | 0.2252 | 2 | 0 | |
73,654 | 2.45506 | 1.70712 | 1.43882 | 1.9314 | 68.87 | -0.2541 | 0.0178 | 0.272 | 975.2276 | 0.137763 | -455.138153 | -455.130336 | -455.129392 | -455.17043 | 29.812 | NC12COCC1OC2=N | N=C1OC2COCC12N | false | CC1CC2CCCC12C | N=C1OC2COCC12 | 128.131 | 30.3371 | -0.90983 | 4 | 2 |
39,685 | 3.56738 | 1.2029 | 1.1627 | 1.901 | 70.3 | -0.2428 | 0.0778 | 0.3206 | 1,134.1886 | 0.1608 | -460.137199 | -460.129089 | -460.128145 | -460.171028 | 29.346 | C1CC(O1)C1COCO1 | C1CC(C2COCO2)O1 | false | C1CCC(C2CCC2)C1 | C1CC(C2COCO2)O1 | 130.143 | 30.049 | 0.1482 | 3 | 0 |
129,124 | 2.54546 | 1.89154 | 1.20781 | 4.2843 | 71.47 | -0.2613 | -0.094 | 0.1673 | 961.2105 | 0.091187 | -448.923342 | -448.916211 | -448.915267 | -448.955371 | 26.281 | N=C1N=CC=NNC1=O | N=c1nccn[nH]c1=O | false | CC1CCCCCC1C | N=c1nccn[nH]c1=O | 124.103 | 28.5074 | -1.35563 | 4 | 2 |
619 | 5.66502 | 2.6546 | 2.10535 | 1.2559 | 60.65 | -0.22 | 0.0865 | 0.3065 | 665.4811 | 0.154112 | -251.726162 | -251.719021 | -251.718077 | -251.756782 | 25.815 | CCC1CN1C | CCC1CN1C | true | CCC1CC1C | C1CN1 | 85.15 | 26.709 | 0.7104 | 1 | 0 |
124,069 | 5.10008 | 0.96664 | 0.92166 | 3.8184 | 70.3 | -0.2565 | -0.0064 | 0.2501 | 1,247.8426 | 0.12682 | -434.036128 | -434.028659 | -434.027715 | -434.069844 | 26.731 | C1OCC1C1=CN=NN1 | c1nn[nH]c1C1COC1 | false | C1CCC(C2CCC2)C1 | c1nn[nH]c1C1COC1 | 125.131 | 29.9427 | -0.0815 | 3 | 1 |
130,482 | 3.92982 | 1.6815 | 1.17762 | 2.367 | 82.02 | -0.2035 | -0.0724 | 0.1311 | 958.9917 | 0.103575 | -399.548562 | -399.542483 | -399.541539 | -399.578812 | 24.886 | O1C=CC2=CC=CC2=N1 | c1cc2cconc-2c1 | false | C1CCC2CCCC2C1 | c1cc2cconc-2c1 | 119.123 | 33.125 | 1.7794 | 2 | 0 |
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