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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
66,295 | 2.01852 | 1.6902 | 1.33689 | 2.2655 | 69.12 | -0.2532 | -0.0589 | 0.1943 | 1,040.8269 | 0.133829 | -458.990802 | -458.981937 | -458.980993 | -459.024746 | 31.671 | CC1(COCC1=O)C=O | CC1(C=O)COCC1=O | false | CCC1(C)CCCC1C | O=C1CCOC1 | 128.127 | 29.997 | -0.2091 | 3 | 0 |
25,659 | 5.9796 | 0.77401 | 0.68865 | 2.0034 | 86.33 | -0.1947 | -0.0055 | 0.1892 | 1,591.35 | 0.112827 | -416.828238 | -416.819437 | -416.818492 | -416.863598 | 31.012 | CC#CC1=CN=C(N)O1 | CC#Cc1cnc(N)o1 | false | CCCC1CCC(C)C1 | c1cocn1 | 122.127 | 33.4674 | 0.6282 | 3 | 1 |
69,547 | 2.65206 | 1.56686 | 1.36754 | 0.7394 | 74.87 | -0.2319 | 0.0599 | 0.2918 | 1,038.3853 | 0.158297 | -422.964586 | -422.956478 | -422.955534 | -422.996597 | 32.479 | CC12CC1C1(O)COC21 | CC12CC1C1(O)COC21 | true | CC12CCC1C1(C)CC21 | C1OC2C1C1CC12 | 126.155 | 30.9038 | 0.1561 | 2 | 1 |
92,760 | 3.35709 | 1.09547 | 0.92679 | 15.1641 | 75.68 | -0.1686 | -0.0123 | 0.1563 | 1,274.7604 | 0.149001 | -439.056455 | -439.047874 | -439.046929 | -439.09057 | 31.323 | C[NH+]1CC=C(C1)C([O-])=O | C[NH+]1CC=C(C(=O)[O-])C1 | false | CC1CCC(C(C)C)C1 | C1=CC[NH2+]C1 | 127.143 | 29.7107 | -2.809 | 2 | 1 |
93,826 | 2.37477 | 1.33342 | 1.03151 | 1.7549 | 81.79 | -0.2477 | 0.0754 | 0.3231 | 1,273.2206 | 0.20592 | -425.444936 | -425.435396 | -425.434452 | -425.478563 | 37.073 | CC1CC(O)C(C)CO1 | CC1CC(O)C(C)CO1 | true | CC1CCC(C)C(C)C1 | C1CCOCC1 | 130.187 | 35.2018 | 0.7922 | 2 | 1 |
69,215 | 2.71637 | 1.69543 | 1.20764 | 1.9876 | 66.41 | -0.2678 | -0.0324 | 0.2355 | 1,001.3454 | 0.113382 | -454.004925 | -453.997274 | -453.99633 | -454.037057 | 28.745 | CC12CN1C(=O)NC2=O | CC12CN1C(=O)NC2=O | true | CC1CC(C)C2(C)CC12 | O=C1NC(=O)N2CC12 | 126.115 | 28.6497 | -0.6895 | 2 | 1 |
11,410 | 4.1226 | 1.24406 | 1.00839 | 2.9363 | 75.07 | -0.2343 | -0.0117 | 0.2227 | 1,190.5043 | 0.177029 | -349.051485 | -349.043106 | -349.042162 | -349.084649 | 31.305 | CCC1CCC(=O)C1 | CCC1CCC(=O)C1 | true | CCC1CCC(C)C1 | O=C1CCCC1 | 112.172 | 32.639 | 1.7656 | 1 | 0 |
34,972 | 4.234 | 1.34255 | 1.28593 | 1.0801 | 76.83 | -0.2417 | 0.0432 | 0.285 | 1,005.7844 | 0.13729 | -384.610453 | -384.603707 | -384.602762 | -384.641452 | 27.98 | C#CC1C2CC3OC2C13 | C#CC1C2CC3OC2C31 | false | CCC1C2CC3CC2C31 | C1C2CC3C1OC23 | 120.151 | 32.581 | 0.6529 | 1 | 0 |
131,600 | 4.66556 | 1.07599 | 0.8791 | 3.0709 | 60.88 | -0.302 | -0.0804 | 0.2216 | 1,200.9712 | 0.088545 | -486.047743 | -486.039783 | -486.038839 | -486.081128 | 27.233 | OCC(=O)N1C=NN=N1 | O=C(CO)n1cnnn1 | false | CCC(C)C1CCCC1 | c1nnn[nH]1 | 128.091 | 25.5293 | -1.6944 | 6 | 1 |
59,267 | 2.67679 | 1.35131 | 1.20939 | 0.6901 | 82.15 | -0.2205 | 0.0811 | 0.3016 | 1,174.0066 | 0.194429 | -404.326686 | -404.317709 | -404.316765 | -404.360184 | 34.384 | CC(C)N1C2COCC12 | CC(C)N1C2COCC21 | false | CC(C)C1C2CCCC21 | C1OCC2NC12 | 127.187 | 35.37 | 0.4778 | 2 | 0 |
83,237 | 2.49051 | 1.60549 | 1.38073 | 0.7282 | 81.56 | -0.2174 | 0.0799 | 0.2973 | 1,080.7237 | 0.193556 | -404.329311 | -404.320223 | -404.319279 | -404.362156 | 35.693 | CN1C2COC(C)(C)C12 | CN1C2COC(C)(C)C21 | false | CC1C2CCC(C)(C)C12 | C1OCC2NC12 | 127.187 | 35.37 | 0.4778 | 2 | 0 |
89,767 | 2.34612 | 1.5191 | 1.06401 | 5.2441 | 76.48 | -0.2786 | 0.0262 | 0.3048 | 1,157.4362 | 0.146778 | -401.933577 | -401.924913 | -401.923969 | -401.967193 | 32.174 | CC1CC2(CO2)C1C#N | CC1CC2(CO2)C1C#N | true | CCC1C(C)CC12CC2 | C1CC2(C1)CO2 | 123.155 | 31.567 | 0.93498 | 2 | 0 |
107,413 | 3.07346 | 1.1681 | 1.04228 | 0.9517 | 85.16 | -0.2418 | 0.0834 | 0.3252 | 1,291.6286 | 0.205862 | -388.284721 | -388.275376 | -388.274432 | -388.318556 | 35.933 | COC12CC1CC(C)C2 | COC12CC(C)CC1C2 | false | CCC12CC(C)CC1C2 | C1CC2CC2C1 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
91,683 | 3.36739 | 1.289 | 1.13546 | 5.7835 | 68.7 | -0.2712 | 0.0271 | 0.2984 | 1,077.1723 | 0.125345 | -437.868037 | -437.860513 | -437.859569 | -437.900055 | 28.894 | OC1CC2OC1C2C#N | N#CC1C2CC(O)C1O2 | false | CCC1C2CC(C)C1C2 | C1CC2CC1O2 | 125.127 | 28.3878 | -0.34182 | 3 | 1 |
51,690 | 3.64993 | 0.97998 | 0.83611 | 3.8771 | 67.03 | -0.2606 | -0.0359 | 0.2246 | 1,326.8321 | 0.12387 | -475.048116 | -475.039731 | -475.038787 | -475.082749 | 29.315 | N=C1OCC(CC=O)O1 | N=C1OCC(CC=O)O1 | true | CCCC1CCC(C)C1 | N=C1OCCO1 | 129.115 | 29.2327 | -0.07443 | 4 | 1 |
23,330 | 2.25579 | 1.57247 | 1.08645 | 4.2383 | 74.19 | -0.2534 | 0.0129 | 0.2663 | 1,096.4489 | 0.112735 | -416.713879 | -416.706165 | -416.70522 | -416.74635 | 29.099 | ON=C1C2CC1C2C#N | N#CC1C2CC1C2=NO | false | CCC1C2CC1C2CC | N=C1C2CC1C2 | 122.127 | 29.9215 | 0.60608 | 3 | 1 |
111,516 | 2.84998 | 1.41877 | 1.1963 | 4.123 | 73.5 | -0.2426 | 0.0636 | 0.3062 | 1,096.5207 | 0.173964 | -440.269011 | -440.261116 | -440.260172 | -440.301192 | 31.881 | OCC1C2NC2CC1O | OCC1C(O)CC2NC21 | false | CCC1C(C)CC2CC21 | C1CC2NC2C1 | 129.159 | 31.9113 | -1.3001 | 3 | 3 |
71,304 | 2.64343 | 1.8636 | 1.42511 | 1.5789 | 73.77 | -0.2316 | 0.0744 | 0.306 | 960.0322 | 0.161156 | -422.992555 | -422.985319 | -422.984375 | -423.023681 | 30.193 | OC12CC3C(OCC1)C23 | OC12CCOC3C(C1)C32 | false | CC12CCCC3C(C1)C32 | C1CC2CC3C(O1)C23 | 126.155 | 30.9038 | 0.1561 | 2 | 1 |
41,553 | 3.71863 | 1.72563 | 1.49471 | 2.3028 | 72.76 | -0.2286 | 0.0709 | 0.2995 | 905.1679 | 0.151233 | -401.883327 | -401.877116 | -401.876172 | -401.913745 | 25.931 | C1OC2C3C4C(CN34)C12 | C1OC2C1C1CN3C1C23 | false | C1CC2C1C1CC3C2C13 | C1OC2C1C1CN3C1C23 | 123.155 | 31.002 | -0.3024 | 2 | 0 |
93,547 | 3.40479 | 1.24409 | 0.9599 | 4.1471 | 76.07 | -0.2241 | 0.004 | 0.2281 | 1,215.6887 | 0.149572 | -439.136478 | -439.12824 | -439.127295 | -439.16947 | 31.218 | CC1COC(=O)NC=C1 | CC1C=CNC(=O)OC1 | false | CC1CCCC(C)CC1 | O=C1NC=CCCO1 | 127.143 | 32.7877 | 0.876 | 2 | 1 |
9,967 | 2.49582 | 1.77482 | 1.55874 | 1.6975 | 71.42 | -0.2233 | 0.0714 | 0.2948 | 984.7154 | 0.174082 | -386.113491 | -386.103734 | -386.10279 | -386.147473 | 35.325 | COC1(C)C(C)C1O | COC1(C)C(C)C1O | true | CCC1(C)C(C)C1C | C1CC1 | 116.16 | 30.5848 | 0.4021 | 2 | 1 |
102,603 | 3.25282 | 0.73449 | 0.63631 | 2.48 | 84.25 | -0.2393 | 0.0525 | 0.2917 | 1,797.8213 | 0.179152 | -424.18969 | -424.178201 | -424.177257 | -424.228423 | 38.979 | COC(CO)CC#CC | CC#CCC(CO)OC | false | CCCCC(CC)CC | 128.171 | 35.9498 | 0.4071 | 2 | 1 | |
74,706 | 3.00663 | 1.49207 | 1.18673 | 0.3392 | 90.31 | -0.2032 | -0.0226 | 0.1806 | 1,128.4835 | 0.185424 | -349.960943 | -349.95321 | -349.952266 | -349.992677 | 31.779 | CC1=CC2CC(C2)C=C1 | CC1=CC2CC(C=C1)C2 | false | CC1CCC2CC(C1)C2 | C1=CC2CC(C=C1)C2 | 120.195 | 39.111 | 2.5287 | 0 | 0 |
61,335 | 6.702 | 0.55675 | 0.52573 | 0.8137 | 74.62 | -0.2767 | -0.073 | 0.2037 | 1,923.4034 | 0.097832 | -436.662642 | -436.652821 | -436.651877 | -436.699546 | 32.251 | OC(CC#CC=O)C#N | N#CC(O)CC#CC=O | false | CCCCCC(C)CC | 123.111 | 30.0768 | -0.53672 | 3 | 1 | |
101,125 | 3.45457 | 1.0092 | 0.93151 | 1.4814 | 78.69 | -0.2493 | 0.0644 | 0.3138 | 1,370.5764 | 0.180677 | -424.19123 | -424.181634 | -424.180689 | -424.225955 | 35.683 | CCC(O)C12CCC1O2 | CCC(O)C12CCC1O2 | true | CCC(C)C12CCC1C2 | C1CC2OC12 | 128.171 | 33.1358 | 0.6887 | 2 | 1 |
56,547 | 1.9499 | 1.38419 | 0.98043 | 4.3614 | 79.26 | -0.2549 | -0.025 | 0.2299 | 1,297.6963 | 0.167729 | -403.194825 | -403.184056 | -403.183112 | -403.23168 | 37.676 | CC(C#N)C(C)C(C)=O | CC(=O)C(C)C(C)C#N | false | CCC(C)C(C)C(C)C | 125.171 | 34.622 | 1.37118 | 2 | 0 | |
117,350 | 2.56827 | 0.97983 | 0.81515 | 2.4075 | 80.35 | -0.253 | 0.0231 | 0.276 | 1,529.4004 | 0.191275 | -441.483481 | -441.472482 | -441.471537 | -441.520653 | 38.706 | COCC(=N)OC(C)C | COCC(=N)OC(C)C | true | CCCC(C)CC(C)C | 131.175 | 35.8237 | 1.03507 | 3 | 1 | |
86,196 | 2.26571 | 1.36137 | 1.05957 | 1.3513 | 87.67 | -0.2558 | 0.0623 | 0.318 | 1,295.4196 | 0.228964 | -389.512592 | -389.502348 | -389.501404 | -389.547148 | 39.684 | CC1CC(C)C(O)C1C | CC1CC(C)C(O)C1C | true | CC1CC(C)C(C)C1C | C1CCCC1 | 128.215 | 38.1158 | 1.6593 | 1 | 1 |
12,481 | 2.59029 | 2.09563 | 1.40857 | 2.8402 | 74.1 | -0.2334 | -0.0111 | 0.2222 | 956.2836 | 0.179449 | -349.042725 | -349.034892 | -349.033947 | -349.075125 | 29.731 | O=C1CCCCCC1 | O=C1CCCCCC1 | true | CC1CCCCCC1 | O=C1CCCCCC1 | 112.172 | 32.709 | 1.9097 | 1 | 0 |
118,128 | 2.56793 | 0.98412 | 0.84166 | 1.2901 | 86.69 | -0.2432 | 0.0731 | 0.3162 | 1,530.172 | 0.2152 | -405.519947 | -405.508819 | -405.507875 | -405.557107 | 39.767 | CCOC(C)C1NC1C | CCOC(C)C1NC1C | true | CCCC(C)C1CC1C | C1CN1 | 129.203 | 37.4737 | 0.7717 | 2 | 1 |
56,018 | 3.70704 | 0.96169 | 0.92822 | 2.1563 | 76.72 | -0.2532 | 0.0337 | 0.2869 | 1,379.3019 | 0.171316 | -440.311199 | -440.301978 | -440.301034 | -440.346739 | 33.066 | CC(=N)OC1CCCO1 | CC(=N)OC1CCCO1 | true | CC(C)CC1CCCC1 | C1CCOC1 | 129.159 | 33.4597 | 1.13667 | 3 | 1 |
132,895 | 3.07757 | 1.36439 | 0.9453 | 3.4281 | 57.98 | -0.2427 | -0.0734 | 0.1693 | 1,063.6106 | 0.064134 | -541.788499 | -541.781686 | -541.780742 | -541.820062 | 25.418 | FC1=COC(=O)C(F)=C1 | O=c1occ(F)cc1F | false | CC1CCC(C)C(C)C1 | O=c1cccco1 | 132.065 | 24.894 | 0.918 | 2 | 0 |
41,163 | 3.36262 | 1.77464 | 1.47179 | 1.6791 | 79.03 | -0.2339 | 0.0099 | 0.2438 | 942.4759 | 0.161665 | -385.855493 | -385.848864 | -385.84792 | -385.885943 | 28.517 | C1CC23CC=CC(O2)C13 | C1=CC2OC3(C1)CCC23 | false | C1CC2CC3(C1)CCC23 | C1=CC2OC3(C1)CCC23 | 122.167 | 34.085 | 1.4939 | 1 | 0 |
118,002 | 3.37765 | 0.76928 | 0.65607 | 1.7016 | 88.81 | -0.2539 | 0.0531 | 0.3069 | 1,774.6446 | 0.20182 | -388.26404 | -388.252471 | -388.251527 | -388.301275 | 41.7 | CCCC(O)C(C)C#C | C#CC(C)C(O)CCC | false | CCCC(C)C(C)CC | 126.199 | 38.9118 | 1.4167 | 1 | 1 | |
26,038 | 3.20291 | 1.26554 | 0.99713 | 3.6031 | 70.75 | -0.2586 | -0.0164 | 0.2422 | 1,159.4927 | 0.113491 | -416.854615 | -416.846556 | -416.845612 | -416.888401 | 28.673 | CC(C#N)C1=NC=CO1 | CC(C#N)c1ncco1 | false | CCC(C)C1CCCC1 | c1cocn1 | 122.127 | 30.531 | 1.30168 | 3 | 0 |
103,661 | 2.58246 | 1.17841 | 0.9627 | 0.9946 | 84.76 | -0.2508 | 0.0508 | 0.3016 | 1,304.6401 | 0.180218 | -387.04566 | -387.03568 | -387.034736 | -387.080294 | 37.705 | CC1(CO)CC(C1)C#C | C#CC1CC(C)(CO)C1 | false | CCC1CC(C)(CC)C1 | C1CCC1 | 124.183 | 36.7498 | 1.0282 | 1 | 1 |
28,309 | 5.05039 | 1.24098 | 1.00243 | 1.6087 | 81.08 | -0.174 | -0.0108 | 0.1632 | 1,123.573 | 0.126435 | -400.787819 | -400.780542 | -400.779597 | -400.819307 | 28.682 | OC1=CN2CC=CC2=C1 | Oc1cc2n(c1)CC=C2 | false | CC1CC2CCCC2C1 | C1=Cc2cccn2C1 | 121.139 | 35.1308 | 1.2205 | 2 | 1 |
67,879 | 2.77477 | 1.97152 | 1.3354 | 1.944 | 79.86 | -0.2334 | 0.0096 | 0.243 | 980.4583 | 0.16038 | -385.839448 | -385.832338 | -385.831393 | -385.870391 | 29.828 | CC12C=CCC3C1OC23 | CC12C=CCC3C1OC32 | false | CC12CCCC3C1CC32 | C1=CC2C3OC2C3C1 | 122.167 | 34.015 | 1.3498 | 1 | 0 |
66,829 | 2.67502 | 1.95752 | 1.47086 | 2.2551 | 75.11 | -0.2121 | 0.0698 | 0.2819 | 944.2964 | 0.147971 | -401.859484 | -401.852084 | -401.85114 | -401.890807 | 29.974 | CC12C3C4CC(N14)C23O | CC12C3C4CC(N41)C32O | false | CC12C3CC4C3C1(C)C42 | C1C2C3C4C1N2C34 | 123.155 | 30.8768 | -0.4239 | 2 | 1 |
72,659 | 2.00501 | 1.87862 | 1.54174 | 2.3452 | 77.09 | -0.2415 | 0.0743 | 0.3158 | 1,028.0685 | 0.182266 | -424.225387 | -424.216699 | -424.215755 | -424.258101 | 33.781 | CC12COC1(C)COC2 | CC12COCC1(C)OC2 | false | CC12CCCC1(C)CC2 | C1OCC2OCC12 | 128.171 | 33.283 | 0.8118 | 2 | 0 |
126,997 | 3.37306 | 1.0801 | 0.82658 | 3.1565 | 68.42 | -0.2056 | 0.0107 | 0.2162 | 1,346.4192 | 0.124014 | -471.189321 | -471.180451 | -471.179507 | -471.223852 | 31.383 | CCOC1=C(O)NN=N1 | CCOc1nn[nH]c1O | false | CCCC1CCCC1C | c1c[nH]nn1 | 129.119 | 29.2165 | -0.091 | 4 | 2 |
99,222 | 3.92795 | 0.83805 | 0.82731 | 2.8248 | 69.26 | -0.2547 | 0.0177 | 0.2725 | 1,484.2418 | 0.145269 | -476.294674 | -476.284385 | -476.28344 | -476.331885 | 35.437 | CCC(=O)OCC(N)=O | CCC(=O)OCC(N)=O | true | CCC(C)CCC(C)C | 131.131 | 30.4444 | -0.5751 | 3 | 1 | |
26,757 | 3.20155 | 1.47981 | 1.03864 | 3.2363 | 73.66 | -0.1795 | 0.0361 | 0.2156 | 1,099.3124 | 0.125203 | -437.870813 | -437.862948 | -437.862004 | -437.902935 | 30.154 | OC1=C(O)N2CCC2=C1 | Oc1cc2n(c1O)CC2 | false | CC1CC2CCC2C1C | c1cc2n(c1)CC2 | 125.127 | 31.4656 | 0.4554 | 3 | 2 |
132,991 | 2.46391 | 1.81716 | 1.05266 | 1.7996 | 72.39 | -0.2173 | -0.037 | 0.1802 | 1,053.8198 | 0.114308 | -458.129785 | -458.122235 | -458.121291 | -458.161851 | 28.376 | CN1C=NC=C(F)C1=N | Cn1cncc(F)c1=N | false | CC1CCCC(C)C1C | N=c1ccnc[nH]1 | 127.122 | 29.0207 | 0.03867 | 3 | 1 |
91,328 | 2.78828 | 1.44302 | 1.16153 | 1.3189 | 85.45 | -0.2334 | 0.0821 | 0.3155 | 1,179.3554 | 0.20672 | -388.294584 | -388.286058 | -388.285113 | -388.326985 | 34.847 | CC1CC2(C)CC(C2)O1 | CC1CC2(C)CC(C2)O1 | true | CC1CC2CC(C)(C1)C2 | C1CC2CC(C2)O1 | 126.199 | 36.293 | 1.9639 | 1 | 0 |
74,109 | 2.42541 | 1.63004 | 1.08268 | 5.5226 | 81.58 | -0.2155 | -0.0176 | 0.1979 | 1,115.8854 | 0.149969 | -401.985458 | -401.977642 | -401.976698 | -402.017535 | 31.225 | NC1=CC(=O)C2CC2C1 | NC1=CC(=O)C2CC2C1 | true | CC1CC(C)C2CC2C1 | O=C1C=CCC2CC12 | 123.155 | 33.4914 | 0.4379 | 2 | 1 |
127,449 | 4.04732 | 1.10816 | 0.8748 | 3.2526 | 79.14 | -0.2171 | 0.0006 | 0.2177 | 1,257.699 | 0.111821 | -416.79521 | -416.786411 | -416.785467 | -416.82907 | 31.79 | CN1N=C(C=C1O)C#C | C#Cc1cc(O)n(C)n1 | false | CCC1CC(C)C(C)C1 | c1cn[nH]c1 | 122.127 | 32.8078 | 0.107 | 3 | 1 |
14,421 | 3.94066 | 1.8298 | 1.63723 | 1.1866 | 71.06 | -0.2307 | 0.0745 | 0.3052 | 863.7455 | 0.154311 | -347.748141 | -347.741007 | -347.740063 | -347.778937 | 28.727 | CC1C2C3CC1C23O | CC1C2CC3C1C23O | false | CC1C2CC3C1C23C | C1C2CC3C1C23 | 110.156 | 29.2008 | 0.6331 | 1 | 1 |
13,004 | 2.67959 | 2.42338 | 1.527 | 1.5975 | 77.01 | -0.2218 | 0.0275 | 0.2493 | 902.8402 | 0.165946 | -327.923378 | -327.915582 | -327.914638 | -327.954841 | 30.465 | CC1=CCC2NC12C | CC1=CCC2NC12C | true | CC1CCC2CC12C | C1=CC2NC2C1 | 109.172 | 33.7027 | 1.0669 | 1 | 1 |
74,811 | 3.55405 | 1.21171 | 1.0399 | 1.824 | 85.15 | -0.2268 | 0.0089 | 0.2356 | 1,244.1838 | 0.182419 | -387.107187 | -387.098435 | -387.097491 | -387.139992 | 34.332 | CC1=CC2OC2(C)CC1 | CC1=CC2OC2(C)CC1 | true | CC1CCC2(C)CC2C1 | C1=CC2OC2CC1 | 124.183 | 36.269 | 1.884 | 1 | 0 |
17,913 | 3.13184 | 2.16693 | 2.08218 | 0.1925 | 77.78 | -0.2316 | 0.0263 | 0.2579 | 814.2747 | 0.180402 | -311.88423 | -311.877521 | -311.876577 | -311.91447 | 28.187 | CC1C2CCC1C=C2 | CC1C2C=CC1CC2 | false | CC1C2CCC1CC2 | C1=CC2CCC1C2 | 108.184 | 34.518 | 2.2185 | 0 | 0 |
105,427 | 2.25795 | 1.40445 | 1.13638 | 0.5721 | 88.93 | -0.2411 | 0.0245 | 0.2656 | 1,205.8207 | 0.181599 | -349.938538 | -349.929226 | -349.928281 | -349.972325 | 35.955 | CCC1(CC=CC1)C#C | C#CC1(CC)CC=CC1 | false | CCC1(CC)CCCC1 | C1=CCCC1 | 120.195 | 39.931 | 2.366 | 0 | 0 |
51,871 | 4.20911 | 0.87808 | 0.76828 | 2.7449 | 78.52 | -0.249 | 0.0232 | 0.2722 | 1,487.1011 | 0.172336 | -440.291024 | -440.282379 | -440.281434 | -440.325093 | 32.143 | N=COC1CCCOC1 | N=COC1CCCOC1 | true | CCCC1CCCCC1 | C1CCOCC1 | 129.159 | 33.7097 | 0.78907 | 3 | 1 |
100,285 | 2.21866 | 1.45852 | 1.08969 | 5.0483 | 67.52 | -0.2414 | 0.0128 | 0.2542 | 1,157.2067 | 0.16061 | -493.50733 | -493.498002 | -493.497058 | -493.541019 | 35.329 | NC(C[NH3+])(CO)C([O-])=O | NC(C[NH3+])(CO)C(=O)[O-] | false | CCC(C)(CC)C(C)C | 134.135 | 26.7663 | -4.332 | 4 | 3 | |
59,265 | 2.62073 | 1.2705 | 1.15321 | 1.4178 | 84.91 | -0.2435 | 0.0781 | 0.3216 | 1,233.5699 | 0.206546 | -388.28934 | -388.280182 | -388.279238 | -388.323156 | 35.14 | CC(C)C1C2COCC12 | CC(C)C1C2COCC21 | false | CC(C)C1C2CCCC21 | C1OCC2CC12 | 126.199 | 36.127 | 1.5348 | 1 | 0 |
116,921 | 5.18182 | 0.53339 | 0.50382 | 2.0554 | 90.95 | -0.2423 | 0.0317 | 0.274 | 2,254.6102 | 0.17988 | -387.054644 | -387.044007 | -387.043063 | -387.092097 | 37.236 | CCCC#CC1OC1C | CCCC#CC1OC1C | true | CCCCCC1CC1C | C1CO1 | 124.183 | 37.019 | 1.5772 | 1 | 0 |
124,994 | 2.97223 | 1.21613 | 0.92111 | 1.8055 | 71.83 | -0.2389 | -0.0016 | 0.2373 | 1,254.842 | 0.136182 | -455.143157 | -455.134018 | -455.133074 | -455.177692 | 32.79 | CC1=C(CN)ON=C1O | Cc1c(O)noc1CN | false | CCC1CCC(C)C1C | c1cnoc1 | 128.131 | 30.7962 | 0.14732 | 4 | 2 |
106,144 | 2.48144 | 1.52019 | 1.21884 | 1.5653 | 86.28 | -0.2257 | 0.0886 | 0.3143 | 1,163.3887 | 0.194182 | -367.164594 | -367.15569 | -367.154746 | -367.198017 | 34.435 | CCC12C3CN1C2(C)C3 | CCC12C3CN1C2(C)C3 | true | CCC12C3CC1C2(C)C3 | C1C2CN3C1C23 | 123.199 | 36.24 | 1.243 | 1 | 0 |
84,758 | 3.20715 | 1.24001 | 0.95206 | 3.5991 | 84.24 | -0.2303 | -0.0499 | 0.1804 | 1,246.4964 | 0.159586 | -385.920496 | -385.912118 | -385.911174 | -385.953608 | 32.299 | CC1C=CCC(=O)C=C1 | CC1C=CCC(=O)C=C1 | true | CC1CCCC(C)CC1 | O=C1C=CCC=CC1 | 122.167 | 37.068 | 1.7077 | 1 | 0 |
45,047 | 2.52559 | 1.81577 | 1.26667 | 3.3269 | 72.14 | -0.2428 | -0.0373 | 0.2055 | 1,003.039 | 0.136096 | -421.819503 | -421.812075 | -421.81113 | -421.851556 | 29.088 | O=C1CC2CC2C11CO1 | O=C1CC2CC2C12CO2 | false | CC1CC2CC2C12CC2 | O=C1CC2CC2C12CO2 | 124.139 | 29.904 | 0.3643 | 2 | 0 |
69,210 | 2.67632 | 1.62163 | 1.17455 | 2.2619 | 69.99 | -0.2586 | -0.0283 | 0.2303 | 1,039.3809 | 0.125293 | -437.963356 | -437.955574 | -437.95463 | -437.995559 | 29.64 | CC12CC1C(=O)NC2=O | CC12CC1C(=O)NC2=O | true | CC1CC(C)C2(C)CC12 | O=C1NC(=O)C2CC12 | 125.127 | 29.3637 | -0.331 | 2 | 1 |
37,247 | 3.65283 | 1.53218 | 1.39414 | 0.4205 | 74.77 | -0.2256 | 0.0534 | 0.279 | 976.0685 | 0.148317 | -401.84611 | -401.839151 | -401.838207 | -401.877202 | 28.71 | C1CC11OC2C3CN3C12 | C1C2C3OC4(CC4)C3N12 | false | C1C2C1C1C2CC12CC2 | C1C2C3OC4(CC4)C3N12 | 123.155 | 31.12 | -0.0158 | 2 | 0 |
91,316 | 2.46392 | 1.52959 | 1.20939 | 1.4896 | 81.68 | -0.2093 | 0.0539 | 0.2632 | 1,141.273 | 0.193651 | -404.300034 | -404.290847 | -404.289903 | -404.333738 | 35.777 | CC1(C)CN2CC(O)C12 | CC1(C)CN2CC(O)C21 | false | CC1CC2CC(C)(C)C12 | C1CN2CCC12 | 127.187 | 35.1488 | 0.0713 | 2 | 1 |
2,522 | 2.62914 | 2.42583 | 1.34534 | 2.0129 | 58.75 | -0.2583 | -0.0554 | 0.2029 | 877.0696 | 0.121695 | -345.674929 | -345.666728 | -345.665783 | -345.708248 | 27.384 | CCC(C=O)C=O | CCC(C=O)C=O | true | CCC(CC)CC | 100.117 | 25.909 | 0.4104 | 2 | 0 | |
131,962 | 2.80008 | 1.64218 | 1.04174 | 2.8074 | 59.68 | -0.3187 | -0.1169 | 0.2018 | 1,029.0731 | 0.07613 | -505.812511 | -505.805057 | -505.804113 | -505.845418 | 25.952 | CC1=NON=C1N(=O)=O | Cc1nonc1[N+](=O)[O-] | false | CC(C)C1CCCC1C | c1cnon1 | 129.075 | 25.6894 | 0.28622 | 5 | 0 |
65,971 | 2.25359 | 1.56753 | 1.31011 | 3.2068 | 68.47 | -0.2481 | -0.0372 | 0.2109 | 1,048.6568 | 0.132462 | -458.925806 | -458.916889 | -458.915945 | -458.95983 | 32.095 | CC1(OCC11CO1)C=O | CC1(C=O)OCC12CO2 | false | CCC1(C)CCC12CC2 | C1OCC12CO2 | 128.127 | 29.104 | -0.2568 | 3 | 0 |
43,086 | 2.67662 | 2.06522 | 1.75721 | 4.0934 | 66.66 | -0.228 | -0.0257 | 0.2024 | 834.5041 | 0.127869 | -437.879415 | -437.873385 | -437.872441 | -437.909671 | 25.18 | O=C1C2OC3CC1NC23 | O=C1C2CC3OC1C3N2 | false | CC1C2CC3CC1C3C2 | O=C1C2CC3OC1C3N2 | 125.127 | 28.9967 | -0.933 | 3 | 1 |
67,374 | 2.44268 | 1.68462 | 1.61303 | 0.3457 | 86.49 | -0.2289 | 0.0262 | 0.2552 | 1,011.7928 | 0.184964 | -349.946253 | -349.938622 | -349.937678 | -349.97781 | 31.43 | CC12C3CC1C=CCC23 | CC12C3C=CCC1C2C3 | false | CC12C3CCCC1C2C3 | C1=CC2CC3C(C1)C23 | 120.195 | 36.951 | 2.2185 | 0 | 0 |
118,760 | 3.6358 | 0.80218 | 0.75549 | 1.7796 | 79.49 | -0.2229 | 0.0752 | 0.298 | 1,599.5843 | 0.19247 | -441.450269 | -441.440077 | -441.439133 | -441.485519 | 37.813 | CN1CC(O)(CCO)C1 | CN1CC(O)(CCO)C1 | true | CCCC1(C)CC(C)C1 | C1CNC1 | 131.175 | 34.1496 | -0.9547 | 3 | 2 |
1,252 | 6.1091 | 1.31142 | 1.13225 | 3.6492 | 58.93 | -0.2474 | 0.0347 | 0.2821 | 1,017.2473 | 0.135777 | -362.94204 | -362.933789 | -362.932845 | -362.975246 | 28.745 | CC(O)CNC=O | CC(O)CNC=O | true | CCCCC(C)C | 103.121 | 25.7475 | -0.8868 | 2 | 2 | |
33,400 | 2.85921 | 1.27232 | 1.01764 | 12.3381 | 78.59 | -0.165 | -0.0112 | 0.1539 | 1,160.4101 | 0.126662 | -396.87678 | -396.868505 | -396.867561 | -396.910956 | 29.869 | N#C[C-](C#N)C1C[NH2+]C1 | N#C[C-](C#N)C1C[NH2+]C1 | true | CCC(CC)C1CCC1 | C1C[NH2+]C1 | 121.143 | 29.6184 | -1.19875 | 2 | 1 |
55,043 | 3.90617 | 0.84644 | 0.78588 | 2.8844 | 83.44 | -0.2457 | -0.0175 | 0.2282 | 1,503.618 | 0.156317 | -385.86966 | -385.859816 | -385.858872 | -385.905062 | 35.709 | CC(=O)C1CC1CC#C | C#CCC1CC1C(C)=O | false | CCCC1CC1C(C)C | C1CC1 | 122.167 | 35.728 | 1.2348 | 1 | 0 |
62,264 | 4.0416 | 0.67346 | 0.61388 | 2.2024 | 71.03 | -0.2564 | -0.0407 | 0.2156 | 1,745.3648 | 0.145557 | -476.254537 | -476.244527 | -476.243583 | -476.29102 | 34.441 | OC(CCNC=O)C=O | O=CNCCC(O)C=O | false | CCCCCC(C)CC | 131.131 | 30.7545 | -1.3177 | 3 | 2 | |
61,152 | 2.77906 | 1.04167 | 0.79297 | 1.2686 | 70.49 | -0.2751 | -0.1095 | 0.1656 | 1,345.2752 | 0.097123 | -436.660646 | -436.651148 | -436.650204 | -436.695863 | 32.919 | OC(CC#C)C(=O)C#N | C#CCC(O)C(=O)C#N | false | CCCC(C)C(C)CC | 123.111 | 30.0768 | -0.53672 | 3 | 1 | |
45,250 | 3.19852 | 1.67565 | 1.38003 | 1.6609 | 71.88 | -0.2389 | 0.0219 | 0.2608 | 949.0936 | 0.13877 | -417.982437 | -417.975686 | -417.974742 | -418.0136 | 27.137 | N=C1OC2CN3CC3C12 | N=C1OC2CN3CC3C12 | true | CC1CC2CC3CC3C12 | N=C1OC2CN3CC3C12 | 124.143 | 31.4507 | -0.32353 | 3 | 1 |
10,949 | 4.8596 | 1.43875 | 1.26124 | 2.5122 | 72.72 | -0.2455 | 0.0268 | 0.2722 | 1,015.265 | 0.140898 | -363.83843 | -363.830365 | -363.829421 | -363.87086 | 29.584 | CN=C1OC2(C)CC12 | CN=C1OC2(C)CC12 | true | CCC1CC2(C)CC12 | N=C1OC2CC12 | 111.144 | 30.956 | 0.8235 | 2 | 0 |
31,856 | 5.02298 | 1.05824 | 0.88373 | 2.2739 | 79.61 | -0.2394 | -0.0346 | 0.2048 | 1,307.7502 | 0.136827 | -418.071549 | -418.062984 | -418.06204 | -418.106242 | 30.283 | COC1=NC=C(C)C=N1 | COc1ncc(C)cn1 | false | CCC1CCC(C)CC1 | c1cncnc1 | 124.143 | 33.321 | 0.79362 | 3 | 0 |
23,171 | 1.96585 | 1.41787 | 0.89442 | 3.2216 | 72.31 | -0.247 | -0.0064 | 0.2407 | 1,279.0159 | 0.145559 | -476.155622 | -476.146037 | -476.145093 | -476.190899 | 34.933 | OCC1C(O)CC1=NO | OCC1C(=NO)CC1O | false | CCC1CC(C)C1CC | N=C1CCC1 | 131.131 | 30.4211 | -0.8103 | 4 | 3 |
133,573 | 3.62176 | 1.10155 | 1.04098 | 3.2185 | 47.76 | -0.2966 | -0.0088 | 0.2878 | 1,082.7559 | 0.073616 | -604.154856 | -604.147335 | -604.146391 | -604.187936 | 26.746 | FC(F)(F)C1CC(=O)O1 | O=C1CC(C(F)(F)F)O1 | false | CC1CC(C(C)(C)C)C1 | O=C1CCO1 | 140.06 | 20.552 | 0.8642 | 2 | 0 |
39,392 | 2.3877 | 2.09226 | 1.43219 | 1.064 | 82.23 | -0.2384 | 0.084 | 0.3223 | 983.0276 | 0.185652 | -387.043866 | -387.036759 | -387.035815 | -387.074755 | 30.493 | C1C2CCOC3CC12C3 | C1CC2CC23CC(C3)O1 | false | C1CC2CC3(C2)CC3C1 | C1CC2CC23CC(C3)O1 | 124.183 | 34.131 | 1.5754 | 1 | 0 |
84,635 | 2.28174 | 1.76338 | 1.26603 | 2.8912 | 80.96 | -0.2293 | -0.014 | 0.2153 | 1,061.4773 | 0.160427 | -385.91545 | -385.907389 | -385.906445 | -385.948116 | 31.425 | CC1C=CC2CC2C1=O | CC1C=CC2CC2C1=O | true | CC1CCC2CC2C1C | O=C1CC=CC2CC12 | 122.167 | 34.908 | 1.3975 | 1 | 0 |
95,276 | 2.69312 | 1.76346 | 1.27341 | 2.912 | 70.63 | -0.2455 | 0.0241 | 0.2696 | 997.6352 | 0.150425 | -439.109285 | -439.101885 | -439.100941 | -439.141258 | 28.924 | OC1CCC2OC=NC12 | OC1CCC2OC=NC12 | true | CC1CCC2CCCC12 | C1=NC2CCCC2O1 | 127.143 | 32.3938 | -0.0632 | 3 | 1 |
59,901 | 5.03162 | 0.71129 | 0.6424 | 5.1437 | 73.86 | -0.2702 | -0.0484 | 0.2217 | 1,693.7269 | 0.144699 | -439.120401 | -439.110369 | -439.109425 | -439.156612 | 35.23 | CC(O)CC(=O)CC#N | CC(O)CC(=O)CC#N | true | CCCC(C)CC(C)C | 127.143 | 31.5348 | 0.24008 | 3 | 1 | |
7,456 | 2.80855 | 1.30672 | 1.13346 | 1.3565 | 81.2 | -0.2596 | 0.0707 | 0.3303 | 1,231.1417 | 0.220955 | -351.416435 | -351.405763 | -351.404819 | -351.451631 | 39.703 | CC(C)C(C)C(C)O | CC(C)C(C)C(C)O | true | CC(C)C(C)C(C)C | 116.204 | 35.6828 | 1.6593 | 1 | 1 | |
33,952 | 3.23751 | 1.42378 | 1.24321 | 4.0942 | 76.12 | -0.2424 | 0.0185 | 0.261 | 1,034.2559 | 0.138315 | -380.846238 | -380.839085 | -380.838141 | -380.87769 | 28.525 | N#CC12CC1CN1CC21 | N#CC12CC1CN1CC12 | false | CCC12CC1CC1CC12 | C1C2CN3CC3C12 | 120.155 | 31.514 | 0.21408 | 2 | 0 |
115,894 | 2.54514 | 1.40578 | 1.07773 | 2.2142 | 70.75 | -0.2506 | 0.0625 | 0.3131 | 1,153.9177 | 0.159304 | -460.142751 | -460.134167 | -460.133222 | -460.175772 | 33.101 | OCC1OCC2CC12O | OCC1OCC2CC21O | false | CCC1CCC2CC12C | C1OCC2CC12 | 130.143 | 29.8826 | -0.8715 | 3 | 2 |
112,864 | 2.71378 | 1.12854 | 0.86 | 1.1241 | 89.91 | -0.2309 | 0.0275 | 0.2584 | 1,446.1003 | 0.204515 | -388.30492 | -388.294751 | -388.293807 | -388.340116 | 37.481 | COC1CC(C)C=C1C | COC1CC(C)C=C1C | true | CCC1CC(C)CC1C | C1=CCCC1 | 126.199 | 38.335 | 1.9875 | 1 | 0 |
76,989 | 3.14866 | 1.20655 | 1.02311 | 3.5047 | 76.16 | -0.2384 | -0.0254 | 0.213 | 1,213.6364 | 0.15647 | -423.006151 | -422.996877 | -422.995933 | -423.040443 | 33.911 | CC1C(C=O)C2OC12C | CC1C(C=O)C2OC12C | true | CCC1C(C)C2(C)CC12 | C1CC2OC12 | 126.155 | 31.996 | 0.6087 | 2 | 0 |
92,194 | 3.14 | 1.53772 | 1.30612 | 1.726 | 82.27 | -0.2357 | 0.0873 | 0.3231 | 1,058.2526 | 0.184489 | -387.032419 | -387.025059 | -387.024115 | -387.063729 | 31.022 | CC1CC2OC3CC12C3 | CC1CC2OC3CC12C3 | true | CC1CC2CC3CC12C3 | C1CC23CC(C2)OC13 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
16,815 | 3.70001 | 1.88386 | 1.42981 | 4.1686 | 67.5 | -0.2478 | -0.0074 | 0.2404 | 891.2658 | 0.143081 | -363.875586 | -363.868399 | -363.867455 | -363.907011 | 27.562 | CC1CC(=O)N2CC12 | CC1CC(=O)N2CC12 | true | CC1CC(C)C2CC12 | O=C1CCC2CN12 | 111.144 | 29.282 | 0.237 | 1 | 0 |
76,245 | 1.93465 | 1.66921 | 1.19885 | 1.3187 | 74.66 | -0.2428 | -0.0362 | 0.2066 | 1,097.5034 | 0.132699 | -421.796033 | -421.786593 | -421.785649 | -421.830605 | 34.43 | CC1C(O)C(C#C)C1=O | C#CC1C(=O)C(C)C1O | false | CCC1C(C)C(C)C1C | O=C1CCC1 | 124.139 | 32.5008 | -0.1845 | 2 | 1 |
81,174 | 2.83894 | 1.21792 | 1.02022 | 3.5547 | 82.21 | -0.2551 | 0.0224 | 0.2775 | 1,245.1419 | 0.170827 | -403.099476 | -403.09074 | -403.089796 | -403.133796 | 32.829 | CC1C2CC1(C2)OC=N | CC1C2CC1(OC=N)C2 | false | CCCC12CC(C1)C2C | C1C2CC1C2 | 125.171 | 34.4877 | 1.40857 | 2 | 1 |
63,292 | 1.98013 | 1.66495 | 1.12077 | 4.1248 | 74.59 | -0.2621 | 0.0047 | 0.2669 | 1,133.2178 | 0.132712 | -421.831442 | -421.822238 | -421.821294 | -421.865196 | 34.159 | CC1(C)OC(=O)C1C#C | C#CC1C(=O)OC1(C)C | false | CCC1C(C)CC1(C)C | O=C1CCO1 | 124.139 | 32.494 | 0.5712 | 2 | 0 |
125,677 | 3.10538 | 1.26948 | 0.90621 | 1.7745 | 74.28 | -0.2144 | 0.0073 | 0.2217 | 1,220.9469 | 0.125857 | -434.119352 | -434.110942 | -434.109998 | -434.152844 | 30.465 | CC1=NNC=C1NC=O | Cc1n[nH]cc1NC=O | false | CCCC1CCCC1C | c1cn[nH]c1 | 125.131 | 33.0114 | 0.28642 | 2 | 2 |
57,362 | 2.06091 | 1.54751 | 1.19329 | 1.9372 | 87.65 | -0.2425 | 0.0438 | 0.2862 | 1,183.6027 | 0.191142 | -367.156904 | -367.146582 | -367.145638 | -367.191508 | 39.925 | CC(C)(C)C1(CN1)C#C | C#CC1(C(C)(C)C)CN1 | false | CCC1(C(C)(C)C)CC1 | C1CN1 | 123.199 | 39.0217 | 1.0077 | 1 | 1 |
133,091 | 3.53627 | 1.05171 | 0.82631 | 0.8011 | 74.74 | -0.2421 | -0.0127 | 0.2294 | 1,300.3332 | 0.124987 | -445.914131 | -445.90636 | -445.905416 | -445.946952 | 29.499 | OCC1=CC=CC(F)=C1 | OCc1cccc(F)c1 | false | CCC1CCCC(C)C1 | c1ccccc1 | 126.13 | 32.3228 | 1.318 | 1 | 1 |
38,389 | 4.29258 | 1.2733 | 1.23067 | 2.6501 | 79.3 | -0.226 | 0.0775 | 0.3034 | 1,079.4915 | 0.161156 | -381.967396 | -381.960234 | -381.95929 | -381.998802 | 29.218 | C1CN2C1C21CC2NC12 | C1CN2C1C21CC2NC21 | false | C1C2CC3(C12)C1CCC13 | C1CN2C1C21CC2NC21 | 122.171 | 33.1707 | -0.4428 | 2 | 1 |
54,172 | 3.17906 | 1.13451 | 0.99971 | 4.9563 | 72.27 | -0.253 | -0.0026 | 0.2504 | 1,193.5034 | 0.123264 | -437.876543 | -437.867734 | -437.86679 | -437.910091 | 33.085 | [NH3+]C1(CC1C#C)C([O-])=O | C#CC1CC1([NH3+])C(=O)[O-] | false | CCC1CC1(C)C(C)C | C1CC1 | 125.127 | 27.5661 | -2.6299 | 2 | 1 |
107,318 | 2.75261 | 1.6402 | 1.17694 | 4.1534 | 74.12 | -0.2507 | -0.0625 | 0.1882 | 1,039.6353 | 0.137121 | -421.842765 | -421.835101 | -421.834157 | -421.874843 | 29.831 | OCC12CC1C=CC2=O | O=C1C=CC2CC12CO | false | CCC12CC1CCC2C | O=C1C=CC2CC12 | 124.139 | 31.7728 | 0.1239 | 2 | 1 |
36,340 | 5.01802 | 0.79984 | 0.76001 | 1.236 | 81.94 | -0.2444 | 0.0474 | 0.2919 | 1,506.8326 | 0.157545 | -385.813711 | -385.804661 | -385.803717 | -385.8482 | 33.393 | C#CCC1CC11COC1 | C#CCC1CC12COC2 | false | CCCC1CC12CCC2 | C1CC12COC2 | 122.167 | 34.809 | 1.0462 | 1 | 0 |
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