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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
6,910 | 4.79506 | 1.11754 | 1.04307 | 4.8364 | 73.53 | -0.2483 | 0.0272 | 0.2755 | 1,170.9432 | 0.152057 | -343.97241 | -343.963538 | -343.962594 | -344.005944 | 32.155 | CC1(C)CN1CC#N | CC1(C)CN1CC#N | true | CCCC1CC1(C)C | C1CN1 | 110.16 | 31.265 | 0.60418 | 2 | 0 |
94,099 | 3.39866 | 1.03632 | 0.83251 | 2.7989 | 77.78 | -0.2217 | -0.0098 | 0.2118 | 1,366.3941 | 0.147309 | -439.1194 | -439.110499 | -439.109555 | -439.153672 | 32.135 | CC1OCC(NC=O)=C1 | CC1C=C(NC=O)CO1 | false | CCCC1CCC(C)C1 | C1=CCOC1 | 127.143 | 32.6967 | 0.035 | 2 | 1 |
12,897 | 3.53721 | 1.81586 | 1.54638 | 3.5888 | 69.31 | -0.2529 | 0.0107 | 0.2636 | 871.4364 | 0.130896 | -342.758647 | -342.751215 | -342.75027 | -342.790096 | 27.873 | CC12CCN1C2C#N | CC12CCN1C2C#N | true | CCC1C2CCC12C | C1CN2CC12 | 108.144 | 29.129 | 0.35658 | 2 | 0 |
114,872 | 2.85106 | 1.43132 | 1.34385 | 1.4992 | 70.72 | -0.2491 | 0.0813 | 0.3305 | 1,058.3222 | 0.160011 | -460.145277 | -460.13723 | -460.136286 | -460.178158 | 30.256 | COC1CC2OCC2O1 | COC1CC2OCC2O1 | true | CCC1CC2CCC2C1 | C1CC2OCC2O1 | 130.143 | 30.027 | 0.1466 | 3 | 0 |
83,100 | 2.49576 | 1.84647 | 1.32124 | 3.2895 | 68.6 | -0.2403 | -0.0361 | 0.2042 | 970.1175 | 0.124743 | -437.903418 | -437.895799 | -437.894854 | -437.935998 | 28.209 | CC1C2OC=NC2C1=O | CC1C(=O)C2N=COC12 | false | CC1C(C)C2CCCC12 | O=C1CC2OC=NC12 | 125.127 | 31.324 | 0.0009 | 3 | 0 |
129,430 | 2.89706 | 1.51684 | 0.99662 | 1.8242 | 66.97 | -0.2229 | -0.0044 | 0.2185 | 1,088.4446 | 0.101883 | -470.046356 | -470.03827 | -470.037326 | -470.07893 | 30.21 | NC(=O)C1=C(N)ON=C1 | NC(=O)c1cnoc1N | false | CC(C)C1CCCC1C | c1cnoc1 | 127.103 | 29.4333 | -0.6443 | 4 | 2 |
111,395 | 1.88998 | 1.72321 | 1.04518 | 2.8763 | 80.15 | -0.2167 | -0.0323 | 0.1845 | 1,198.9345 | 0.169635 | -403.102317 | -403.093299 | -403.092355 | -403.136472 | 33.476 | CCN1C2CC2C1C=O | CCN1C(C=O)C2CC21 | false | CCC1C(CC)C2CC12 | C1NC2CC12 | 125.171 | 34.127 | 0.2779 | 2 | 0 |
62,957 | 2.12542 | 1.8132 | 1.43693 | 1.4003 | 82.32 | -0.2342 | 0.072 | 0.3062 | 1,050.2755 | 0.182011 | -383.20252 | -383.193718 | -383.192774 | -383.235234 | 34.761 | CC1(C)N2CC2C11NC1 | CC1(C)N2CC2C12CN2 | false | CC1(C)C2CC2C12CC2 | C1C2N1CC21CN1 | 124.187 | 35.3067 | -0.1952 | 2 | 1 |
35,309 | 5.61873 | 1.00727 | 0.94057 | 4.6339 | 74.54 | -0.2652 | -0.024 | 0.2412 | 1,193.9464 | 0.099395 | -399.474022 | -399.466155 | -399.46521 | -399.506568 | 29.388 | C#CC1OC2(CC12)C#N | C#CC1OC2(C#N)CC12 | false | CCC1CC2(CC)CC12 | C1OC2CC12 | 119.123 | 30.157 | 0.30068 | 2 | 0 |
66,554 | 3.15206 | 1.93566 | 1.63205 | 1.7445 | 77.61 | -0.2366 | 0.0052 | 0.2418 | 889.499 | 0.150031 | -364.761335 | -364.754797 | -364.753853 | -364.791802 | 27.551 | CC12C3C4C=CC1C4N23 | CC12C3C=CC4C3N1C42 | false | CC12C3CCC4C3C1C42 | C1=CC2C3C1C1C2N31 | 119.167 | 33.94 | 0.6273 | 1 | 0 |
101,279 | 2.29159 | 1.20265 | 0.87339 | 3.8493 | 76.5 | -0.2703 | 0.0093 | 0.2796 | 1,342.2 | 0.158504 | -419.189198 | -419.179451 | -419.178507 | -419.224817 | 35.122 | CCC(O)C1NC1C#N | CCC(O)C1NC1C#N | true | CCC(C)C1CC1CC | C1CN1 | 126.159 | 32.6225 | -0.37872 | 3 | 2 |
49,119 | 3.60989 | 1.11586 | 0.85685 | 3.0321 | 69.75 | -0.2484 | -0.1302 | 0.1183 | 1,219.7193 | 0.087865 | -456.610246 | -456.602475 | -456.601531 | -456.643262 | 27.533 | O=CC1=CC(=O)C(=O)C1 | O=CC1=CC(=O)C(=O)C1 | true | CCC1CC(C)C(C)C1 | O=C1C=CCC1=O | 124.095 | 28.778 | -0.3464 | 3 | 0 |
108,311 | 3.05748 | 1.20621 | 1.03809 | 1.6468 | 85.34 | -0.2351 | 0.0747 | 0.3098 | 1,292.1005 | 0.205115 | -388.271124 | -388.261675 | -388.260731 | -388.305502 | 35.928 | CCC12CC(C)C1CO2 | CCC12CC(C)C1CO2 | true | CCC12CCC1C(C)C2 | C1CC2OCC12 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
100,490 | 4.48076 | 0.59396 | 0.54309 | 4.0368 | 82.22 | -0.2607 | 0.0148 | 0.2756 | 1,997.0131 | 0.144495 | -401.918841 | -401.908174 | -401.90723 | -401.957277 | 35.839 | COC(C)C#CCC#N | COC(C)C#CCC#N | true | CCCCCC(C)CC | 123.155 | 34.477 | 0.93838 | 2 | 0 | |
124,474 | 3.25535 | 1.27223 | 1.14149 | 0.6426 | 69.29 | -0.2783 | -0.0305 | 0.2478 | 1,117.1848 | 0.134521 | -455.15359 | -455.144731 | -455.143787 | -455.187489 | 32.35 | CC(C)(O)C1=NC=NO1 | CC(C)(O)c1ncno1 | false | CC(C)(C)C1CCCC1 | c1ncon1 | 128.131 | 29.5428 | 0.297 | 4 | 1 |
34,997 | 2.79266 | 1.66471 | 1.42521 | 4.6543 | 71.73 | -0.255 | 0.0222 | 0.2772 | 947.3514 | 0.125921 | -400.720173 | -400.713213 | -400.712268 | -400.751594 | 27.525 | N#CC1C2OC3CC3C12 | N#CC1C2OC3CC3C12 | true | CCC1C2CC3CC3C12 | C1C2OC3CC3C12 | 121.139 | 29.361 | 0.54328 | 2 | 0 |
18,562 | 3.77568 | 1.96331 | 1.57449 | 2.4646 | 67.5 | -0.2289 | -0.0251 | 0.2038 | 841.1656 | 0.143975 | -363.866522 | -363.859817 | -363.858873 | -363.897571 | 26.027 | O=C1CN2CCCC12 | O=C1CN2CCCC12 | true | CC1CC2CCCC12 | O=C1CN2CCCC12 | 111.144 | 29.602 | 0.0335 | 2 | 0 |
69,124 | 2.89354 | 1.4665 | 1.1293 | 4.1519 | 71.06 | -0.2391 | -0.0907 | 0.1484 | 1,075.5291 | 0.123817 | -437.901408 | -437.893468 | -437.892523 | -437.933929 | 30.025 | CC12CC(=O)C(=O)C1N2 | CC12CC(=O)C(=O)C1N2 | true | CC1CC2(C)CC2C1C | O=C1CC2NC2C1=O | 125.127 | 29.9597 | -0.7412 | 3 | 1 |
37,597 | 2.83102 | 2.37807 | 2.04025 | 0.3955 | 76.09 | -0.2081 | 0.0966 | 0.3047 | 800.4531 | 0.165666 | -382.039673 | -382.034217 | -382.033272 | -382.069058 | 24.933 | C1C2CN3CC4C(C13)N24 | C1C2C3C4CN2CC1N43 | false | C1C2CC3C4C1CC2C34 | C1C2C3C4CN2CC1N43 | 122.171 | 33.181 | -0.4907 | 2 | 0 |
33,974 | 2.39573 | 1.7285 | 1.20464 | 1.4099 | 77.07 | -0.2306 | 0.0236 | 0.2542 | 1,038.522 | 0.122852 | -400.640101 | -400.632211 | -400.631266 | -400.672384 | 30.67 | C#CC12NC1CC21CO1 | C#CC12NC1CC21CO1 | true | CCC12CC1CC21CC1 | C1OC12CC1NC12 | 121.139 | 31.7877 | -0.4971 | 2 | 1 |
87,838 | 2.80782 | 1.40025 | 1.1958 | 0.9133 | 79.81 | -0.2202 | 0.0793 | 0.2994 | 1,130.4949 | 0.169811 | -403.080709 | -403.071986 | -403.071041 | -403.113567 | 34.119 | CN1CC11CC2CC12O | CN1CC12CC1CC12O | false | CC1CC12CC1CC12C | C1C2CC3(CN3)C12 | 125.171 | 33.0348 | -0.1747 | 2 | 1 |
29,228 | 3.23928 | 1.43354 | 0.99384 | 6.8157 | 69.19 | -0.2073 | -0.0261 | 0.1812 | 1,090.3204 | 0.102184 | -470.077403 | -470.069171 | -470.068227 | -470.110057 | 30.617 | NC1=NC(=O)NC=C1O | Nc1nc(=O)[nH]cc1O | false | CC1CCC(C)C(C)C1 | O=c1nccc[nH]1 | 127.103 | 30.9349 | -0.9423 | 4 | 3 |
73,962 | 2.30606 | 1.43553 | 0.92122 | 4.9999 | 86.25 | -0.2111 | -0.0291 | 0.182 | 1,270.1491 | 0.172489 | -403.194583 | -403.185789 | -403.184844 | -403.227911 | 33.809 | NC1=C(CCCC1)C=O | NC1=C(C=O)CCCC1 | false | CCC1CCCCC1C | C1=CCCCC1 | 125.171 | 35.7454 | 0.9721 | 2 | 1 |
26,324 | 3.55173 | 1.03743 | 0.94389 | 6.0914 | 70.79 | -0.2116 | 0.0244 | 0.236 | 1,277.7181 | 0.136919 | -455.196624 | -455.187997 | -455.187053 | -455.230156 | 32.174 | CC([NH3+])C1=COC([O-])=N1 | CC([NH3+])c1coc([O-])n1 | false | CC1CCC(C(C)C)C1 | c1cocn1 | 128.131 | 27.2521 | -0.9489 | 3 | 1 |
27,531 | 5.17853 | 0.93412 | 0.8488 | 3.118 | 84.06 | -0.1987 | 0.0347 | 0.2334 | 1,409.0423 | 0.160464 | -382.108212 | -382.099479 | -382.098534 | -382.143293 | 32.226 | CC1=NC(=CN1)C1CC1 | Cc1nc(C2CC2)c[nH]1 | false | CC1CCC(C2CC2)C1 | c1nc(C2CC2)c[nH]1 | 122.171 | 35.2997 | 1.59552 | 1 | 1 |
60,058 | 2.90824 | 0.92682 | 0.89504 | 2.0071 | 88.24 | -0.2418 | 0.0644 | 0.3061 | 1,499.0233 | 0.227269 | -389.480721 | -389.470154 | -389.46921 | -389.516242 | 39.544 | CC(C)CC1(C)COC1 | CC(C)CC1(C)COC1 | true | CC(C)CC1(C)CCC1 | C1COC1 | 128.215 | 38.381 | 2.069 | 1 | 0 |
97,599 | 4.89582 | 0.57015 | 0.53758 | 4.1237 | 86.68 | -0.2522 | 0.0191 | 0.2713 | 2,057.8955 | 0.158097 | -382.057816 | -382.047179 | -382.046235 | -382.095202 | 36.834 | CCC#CC(N)CC#N | CCC#CC(N)CC#N | true | CCCCC(C)CCC | 122.171 | 36.2724 | 0.64078 | 2 | 1 | |
41,215 | 2.77122 | 1.91532 | 1.65478 | 2.2594 | 84.89 | -0.1814 | -0.055 | 0.1264 | 908.3034 | 0.161157 | -385.796038 | -385.789236 | -385.788292 | -385.826517 | 29.435 | C1CC23CC4(OCC24)C13 | C1CC23CC4(OCC24)C13 | true | C1CC23CC4(CCC24)C13 | C1CC23CC4(OCC24)C13 | 122.167 | 31.947 | 1.1853 | 1 | 0 |
4,364 | 4.00567 | 1.84919 | 1.26621 | 2.808 | 67.96 | -0.2225 | 0.0013 | 0.2238 | 895.13 | 0.1103 | -378.798322 | -378.791746 | -378.790802 | -378.828682 | 26.199 | NC1=CC(O)=NC=C1 | Nc1ccnc(O)c1 | false | CC1CCCC(C)C1 | c1ccncc1 | 110.116 | 30.3142 | 0.3694 | 3 | 2 |
90,438 | 2.19924 | 1.56979 | 1.24964 | 1.9033 | 83.09 | -0.2112 | 0.0828 | 0.2939 | 1,158.4277 | 0.192945 | -404.310023 | -404.300709 | -404.299765 | -404.343678 | 35.397 | CC1OC2C(C)N(C)C12 | CC1OC2C(C)N(C)C12 | true | CC1CC2C(C)C(C)C12 | C1OC2CNC12 | 127.187 | 35.348 | 0.4762 | 2 | 0 |
118,461 | 1.73942 | 1.04717 | 0.76631 | 1.3549 | 78.47 | -0.2536 | 0.0741 | 0.3277 | 1,585.8094 | 0.202803 | -462.548067 | -462.536315 | -462.53537 | -462.585705 | 41.536 | CC(O)C(CO)CCO | CC(O)C(CO)CCO | true | CCCC(CC)C(C)C | 134.175 | 33.9594 | -0.6419 | 3 | 3 | |
44,436 | 3.02568 | 1.79979 | 1.60014 | 3.2702 | 75.53 | -0.2383 | 0.0347 | 0.273 | 906.7651 | 0.152135 | -401.973084 | -401.966715 | -401.965771 | -402.003604 | 26.906 | N=C1OC2C3CC1CC23 | N=C1OC2C3CC1CC32 | false | CC1CC2C3CC1CC23 | N=C1OC2C3CC1CC32 | 123.155 | 32.3037 | 1.01847 | 2 | 1 |
30,654 | 3.94683 | 0.92745 | 0.92224 | 1.4966 | 78.38 | -0.2223 | 0.013 | 0.2353 | 1,377.079 | 0.158999 | -423.057427 | -423.048366 | -423.047422 | -423.091863 | 33.354 | CCC(O)C1=CC=CO1 | CCC(O)c1ccco1 | false | CCC(C)C1CCCC1 | c1ccoc1 | 126.155 | 33.9588 | 1.723 | 2 | 1 |
75,670 | 2.98032 | 1.33549 | 1.13498 | 3.473 | 67.89 | -0.271 | -0.0456 | 0.2255 | 1,062.0461 | 0.100888 | -432.84302 | -432.834904 | -432.83396 | -432.875926 | 29.421 | NC1C(=O)N2CC12C#N | N#CC12CN1C(=O)C2N | false | CCC12CC1C(C)C2C | O=C1CC2CN12 | 123.115 | 28.0324 | -1.56812 | 3 | 1 |
3,492 | 3.96236 | 3.76526 | 3.68303 | 1.4317 | 58.18 | -0.2302 | 0.0964 | 0.3266 | 522.6969 | 0.128882 | -308.516508 | -308.511846 | -308.510902 | -308.544559 | 19.965 | C1C2C3CC1OC23 | C1C2CC3C1C3O2 | false | C1C2CC3C1C3C2 | C1C2CC3C1C3O2 | 96.129 | 24.875 | 0.7936 | 1 | 0 |
114,365 | 2.52407 | 1.44017 | 1.3187 | 2.3708 | 78.13 | -0.2433 | 0.0669 | 0.3101 | 1,107.5253 | 0.183111 | -424.184851 | -424.176359 | -424.175415 | -424.217767 | 33.263 | COC1CC2C(O)CC12 | COC1CC2C(O)CC12 | true | CCC1CC2C(C)CC12 | C1CC2CCC12 | 128.171 | 33.0178 | 0.4021 | 2 | 1 |
74,123 | 2.33526 | 1.5753 | 0.98289 | 5.9216 | 84.21 | -0.2125 | -0.0434 | 0.1691 | 1,193.3739 | 0.14891 | -401.9835 | -401.974976 | -401.974032 | -402.016713 | 32.03 | CC1=CC(=O)C=CCN1 | CC1=CC(=O)C=CCN1 | true | CC1CCCCC(C)C1 | O=C1C=CCNC=C1 | 123.155 | 35.9067 | 0.6187 | 2 | 1 |
4,836 | 4.82729 | 1.40539 | 1.1599 | 0.767 | 63.65 | -0.2159 | 0.0257 | 0.2417 | 1,019.7811 | 0.119678 | -399.845615 | -399.838185 | -399.83724 | -399.877681 | 27.118 | CCC1=CN=C(O)O1 | CCc1cnc(O)o1 | false | CCC1CCC(C)C1 | c1cocn1 | 113.116 | 27.5458 | 0.9426 | 3 | 1 |
84,366 | 2.24046 | 1.54874 | 1.22979 | 2.3769 | 79.17 | -0.251 | 0.0043 | 0.2552 | 1,125.1977 | 0.180946 | -424.236249 | -424.226582 | -424.225638 | -424.269866 | 37.53 | CC1C(O)C=CC1(C)O | CC1C(O)C=CC1(C)O | true | CC1CCC(C)(C)C1C | C1=CCCC1 | 128.171 | 34.9346 | 0.3042 | 2 | 2 |
90,421 | 2.16152 | 1.7728 | 1.44276 | 1.5169 | 71.43 | -0.2259 | -0.0287 | 0.1972 | 1,001.3615 | 0.146729 | -439.049641 | -439.041208 | -439.040264 | -439.082728 | 31.889 | CC1N2CC(O)C2C1=O | CC1C(=O)C2C(O)CN12 | false | CC1CC2C(C)C(C)C12 | O=C1CN2CCC12 | 127.143 | 30.9698 | -0.9973 | 3 | 1 |
28,739 | 3.53124 | 1.1967 | 0.89611 | 1.0345 | 73.27 | -0.1879 | -0.0053 | 0.1826 | 1,217.4114 | 0.115292 | -450.190922 | -450.182874 | -450.18193 | -450.223725 | 29.719 | NC1=CN=C(NC=O)N1 | Nc1cnc(NC=O)[nH]1 | false | CCCC1CCC(C)C1 | c1c[nH]cn1 | 126.119 | 32.6868 | -0.4398 | 3 | 3 |
14,540 | 4.71553 | 1.60731 | 1.45243 | 2.561 | 62.82 | -0.2542 | 0.014 | 0.2682 | 855.7488 | 0.107822 | -378.673812 | -378.66675 | -378.665805 | -378.704874 | 26.537 | NC1(C#N)C2COC12 | N#CC1(N)C2COC21 | false | CCC1(C)C2CCC21 | C1OC2CC12 | 110.116 | 25.7614 | -0.76392 | 3 | 1 |
88,810 | 2.84616 | 1.29706 | 1.07809 | 0.9644 | 72.77 | -0.2317 | -0.0399 | 0.1918 | 1,162.4271 | 0.146068 | -439.036593 | -439.027955 | -439.027011 | -439.070352 | 31.631 | CN1CC1C1OCC1=O | CN1CC1C1OCC1=O | true | CC1CCC1C1CC1C | O=C1COC1C1CN1 | 127.143 | 31.165 | -0.7317 | 3 | 0 |
11,201 | 4.90416 | 1.51645 | 1.15933 | 5.2676 | 69.6 | -0.2077 | -0.0399 | 0.1678 | 954.3623 | 0.096207 | -398.643887 | -398.636929 | -398.635985 | -398.675032 | 25.802 | [NH2+]=C1O[C-](C=O)C=C1 | [NH2+]=c1cc[c-](C=O)o1 | false | CCC1CCC(C)C1 | [NH2+]=c1cc[c-]o1 | 111.1 | 24.7489 | -1.5292 | 2 | 1 |
44,617 | 2.99915 | 1.96582 | 1.56236 | 4.3083 | 62.79 | -0.2511 | 0.001 | 0.2521 | 849.9652 | 0.115215 | -457.780604 | -457.774476 | -457.773532 | -457.811181 | 24.61 | O=C1OC2C3OCC1C23 | O=C1OC2C3OCC1C32 | false | CC1CC2C3CCC1C32 | O=C1OC2C3OCC1C32 | 126.111 | 26.6 | -0.4434 | 3 | 0 |
53,952 | 2.44465 | 1.31955 | 1.08225 | 3.4802 | 81.57 | -0.2344 | 0.0382 | 0.2726 | 1,229.7047 | 0.192664 | -404.376718 | -404.366347 | -404.365403 | -404.41214 | 39.068 | CC(C)(C1CC1)C(N)=O | CC(C)(C(N)=O)C1CC1 | false | CC(C)C(C)(C)C1CC1 | C1CC1 | 127.187 | 35.6994 | 0.9079 | 1 | 1 |
113,676 | 3.66722 | 0.84329 | 0.77449 | 2.1172 | 78.98 | -0.2407 | -0.038 | 0.2027 | 1,543.5003 | 0.168761 | -440.268929 | -440.25906 | -440.258115 | -440.304388 | 35.552 | CCN1CC1C(=O)CO | CCN1CC1C(=O)CO | true | CCC(C)C1CC1CC | C1CN1 | 129.159 | 33.1278 | -0.7481 | 3 | 1 |
99,146 | 4.06821 | 0.79646 | 0.70871 | 3.8233 | 75.44 | -0.2214 | 0.0648 | 0.2862 | 1,614.2441 | 0.158121 | -456.355854 | -456.345628 | -456.344684 | -456.392265 | 36.117 | CNC(=O)NC1CC1O | CNC(=O)NC1CC1O | true | CCC(C)CC1CC1C | C1CC1 | 130.147 | 32.0032 | -0.9514 | 2 | 3 |
138 | 20.79686 | 2.01268 | 1.9004 | 2.7191 | 42.52 | -0.2607 | 0.0779 | 0.3386 | 618.0376 | 0.113242 | -269.468415 | -269.461727 | -269.460783 | -269.498456 | 22.005 | OCCCO | OCCCO | true | CCCCC | 76.095 | 18.7886 | -0.6389 | 2 | 2 | |
80,795 | 1.95323 | 1.66623 | 1.23592 | 5.2228 | 77.76 | -0.2806 | 0.0267 | 0.3073 | 1,101.1848 | 0.147686 | -401.913632 | -401.905095 | -401.904151 | -401.946543 | 32.478 | CC1C2CC1(C#N)C2O | CC1C2CC1(C#N)C2O | true | CCC12CC(C1C)C2C | C1C2CC1C2 | 123.155 | 31.3238 | 0.52688 | 2 | 1 |
69,261 | 2.59918 | 1.52699 | 1.15227 | 3.2866 | 75.71 | -0.2415 | -0.0248 | 0.2168 | 1,114.3778 | 0.159569 | -423.052087 | -423.043878 | -423.042934 | -423.08468 | 31.823 | CC12CCCC(=O)C1O2 | CC12CCCC(=O)C1O2 | true | CC1CCCC2(C)CC12 | O=C1CCCC2OC12 | 126.155 | 32.136 | 0.8969 | 2 | 0 |
98,245 | 3.28113 | 1.11397 | 0.84589 | 4.1931 | 75.11 | -0.2434 | -0.0018 | 0.2416 | 1,366.8984 | 0.157723 | -456.381562 | -456.371284 | -456.37034 | -456.418256 | 35.724 | COC(=N)N(C)C(C)=O | COC(=N)N(C)C(C)=O | true | CCC(C)C(C)C(C)C | 130.147 | 33.1797 | 0.04587 | 3 | 1 | |
101,551 | 2.77064 | 0.85183 | 0.73871 | 3.6824 | 83.06 | -0.2353 | -0.0673 | 0.1679 | 1,614.7637 | 0.180351 | -420.429782 | -420.419047 | -420.418103 | -420.466227 | 38.133 | CCC(C)NC(=N)C=O | CCC(C)NC(=N)C=O | true | CCC(C)CC(C)CC | 128.175 | 36.6794 | 0.55067 | 2 | 2 | |
82,813 | 2.39543 | 1.96846 | 1.5198 | 2.2001 | 73.79 | -0.2421 | 0.0659 | 0.308 | 953.1588 | 0.15992 | -422.982314 | -422.974823 | -422.973878 | -423.013769 | 30.578 | CC12CC3OC(C1O)C23 | CC12CC3OC(C1O)C32 | false | CC1C2CC3CC1(C)C32 | C1C2CC3OC1C23 | 126.155 | 30.8818 | 0.1545 | 2 | 1 |
101,479 | 3.79596 | 0.90076 | 0.8699 | 1.9793 | 82.06 | -0.2502 | 0.0777 | 0.3279 | 1,485.7251 | 0.206195 | -425.442928 | -425.43314 | -425.432196 | -425.47826 | 36.234 | CCC(O)C1CCCO1 | CCC(O)C1CCCO1 | true | CCC(C)C1CCCC1 | C1CCOC1 | 130.187 | 35.2718 | 0.9363 | 2 | 1 |
63,456 | 1.87939 | 1.81519 | 1.10433 | 4.7673 | 72.17 | -0.2846 | -0.0131 | 0.2715 | 1,091.6743 | 0.110547 | -416.818245 | -416.809203 | -416.808259 | -416.851713 | 32.99 | CC1(O)CC1(C#N)C#N | CC1(O)CC1(C#N)C#N | true | CCC1(CC)CC1(C)C | C1CC1 | 122.127 | 28.8998 | 0.17466 | 3 | 1 |
22,432 | 4.81041 | 1.15347 | 1.09777 | 1.9741 | 74.96 | -0.2415 | -0.0003 | 0.2413 | 1,107.6328 | 0.12294 | -437.705426 | -437.698158 | -437.697214 | -437.737011 | 29.044 | ON=C1CC23CC(O2)C13 | ON=C1CC23CC(O2)C13 | true | CCC1CC23CC(C2)C13 | N=C1CC23CC(O2)C13 | 125.127 | 29.5495 | 0.3778 | 3 | 1 |
38,178 | 3.05735 | 1.60207 | 1.24623 | 1.7282 | 82.53 | -0.2199 | -0.0039 | 0.216 | 1,032.4021 | 0.160204 | -385.823184 | -385.815646 | -385.814702 | -385.854739 | 30.633 | C1CC=CC2OC2C=C1 | C1=CC2OC2C=CCC1 | false | C1CCCC2CC2CC1 | C1=CC2OC2C=CCC1 | 122.167 | 36.175 | 1.66 | 1 | 0 |
19,654 | 4.63255 | 2.11344 | 1.95852 | 3.4311 | 64.14 | -0.2453 | -0.0224 | 0.2229 | 719.3217 | 0.12154 | -362.615641 | -362.610102 | -362.609158 | -362.645105 | 22.731 | O=C1C2CC3CN2C13 | O=C1C2CC3CN2C13 | true | CC1C2CC3CC2C31 | O=C1C2CC3CN2C13 | 109.128 | 27.396 | -0.3582 | 2 | 0 |
78,192 | 2.17082 | 1.6503 | 1.44015 | 4.0516 | 75.19 | -0.2702 | 0.024 | 0.2942 | 1,020.1816 | 0.147657 | -401.931349 | -401.922791 | -401.921847 | -401.964196 | 32.466 | CC1C2C(O)C2C1C#N | CC1C(C#N)C2C(O)C12 | false | CCC1C(C)C2C(C)C12 | C1CC2CC12 | 123.155 | 31.2538 | 0.38278 | 2 | 1 |
80,991 | 2.75467 | 1.58229 | 1.25417 | 3.9374 | 68.41 | -0.2588 | 0.0129 | 0.2718 | 1,021.8392 | 0.135782 | -458.983005 | -458.975139 | -458.974195 | -459.014945 | 30.786 | CC12CC(C1O)C(=O)O2 | CC12CC(C(=O)O1)C2O | false | CC1CC2(C)CC1C2C | O=C1OC2CC1C2 | 128.127 | 28.6108 | -0.3173 | 3 | 1 |
7,000 | 2.49885 | 2.05064 | 1.57032 | 4.1617 | 67.43 | -0.2635 | 0.0169 | 0.2803 | 920.4847 | 0.152069 | -384.984778 | -384.976087 | -384.975142 | -385.017552 | 31.766 | CC1OC(=O)C1(C)C | CC1OC(=O)C1(C)C | true | CC1CC(C)C1(C)C | O=C1CCO1 | 114.144 | 29.335 | 0.9579 | 2 | 0 |
122,779 | 5.29721 | 0.54503 | 0.49917 | 3.8247 | 77.38 | -0.2511 | -0.0396 | 0.2115 | 2,080.6744 | 0.146555 | -435.272405 | -435.261819 | -435.260875 | -435.309847 | 35.679 | OCCCNC(=N)C#N | N#CC(=N)NCCCO | false | CCCCCC(C)CC | 127.147 | 33.0452 | -0.54075 | 3 | 3 | |
108,784 | 2.78971 | 1.21315 | 0.87104 | 6.5863 | 72.77 | -0.2555 | -0.0375 | 0.218 | 1,278.5942 | 0.136178 | -459.003316 | -458.994824 | -458.99388 | -459.036862 | 30.939 | OCC1=CC(=O)OCC1 | O=C1C=C(CO)CCO1 | false | CCC1CCCC(C)C1 | O=C1C=CCCO1 | 128.127 | 30.7448 | -0.148 | 3 | 1 |
67,870 | 2.76566 | 1.64184 | 1.36039 | 3.1333 | 75.23 | -0.2385 | 0.0056 | 0.2441 | 990.1797 | 0.137143 | -418.00837 | -418.00059 | -417.999646 | -418.040284 | 30.646 | OC12C=CCC1NC2=N | N=C1NC2CC=CC12O | false | CC1CC2CCCC12C | N=C1NC2CC=CC12 | 124.143 | 33.3572 | -0.37353 | 2 | 3 |
94,232 | 2.99563 | 1.03313 | 0.96246 | 2.4173 | 77.52 | -0.2555 | 0.0246 | 0.2802 | 1,322.0468 | 0.168973 | -440.274052 | -440.264355 | -440.26341 | -440.308598 | 35.873 | CC1(CCC1O)OC=N | CC1(OC=N)CCC1O | false | CCCC1(C)CCC1C | C1CCC1 | 129.159 | 33.5145 | 0.52347 | 3 | 2 |
57,064 | 2.71345 | 1.21025 | 0.90356 | 2.2055 | 77.28 | -0.2441 | 0.0236 | 0.2677 | 1,289.965 | 0.15666 | -422.965275 | -422.955469 | -422.954525 | -423.00045 | 35.585 | CC1OCC1C(O)C#C | C#CC(O)C1COC1C | false | CCC(C)C1CCC1C | C1COC1 | 126.155 | 33.7438 | 0.0154 | 2 | 1 |
120,632 | 4.20585 | 0.68533 | 0.65045 | 0.9898 | 90.86 | -0.2422 | 0.0868 | 0.3291 | 1,886.1559 | 0.225996 | -389.478603 | -389.467275 | -389.466331 | -389.515435 | 41.066 | CCCC1CC1(C)OC | CCCC1CC1(C)OC | true | CCCC1CC1(C)CC | C1CC1 | 128.215 | 38.429 | 2.2115 | 1 | 0 |
42,790 | 2.47369 | 1.72292 | 1.42236 | 3.1664 | 66.18 | -0.2487 | -0.0544 | 0.1943 | 942.9677 | 0.112649 | -457.770165 | -457.762874 | -457.761929 | -457.802339 | 27.42 | O=C1C2CC1C(=O)CO2 | O=C1COC2CC1C2=O | false | CC1CCC2CC1C2C | O=C1COC2CC1C2=O | 126.111 | 27.861 | -0.4567 | 3 | 0 |
79,578 | 2.096 | 1.6457 | 1.46426 | 1.9603 | 81.87 | -0.2391 | 0.0849 | 0.324 | 1,083.3893 | 0.180614 | -387.049166 | -387.039974 | -387.03903 | -387.082291 | 35.444 | CC1C2C3OC3(C)C12C | CC1C2C3OC3(C)C12C | true | CC1C2C3CC3(C)C12C | C1C2C1C1OC21 | 124.183 | 34.039 | 1.4297 | 1 | 0 |
130,190 | 3.3915 | 1.60335 | 1.10237 | 1.3867 | 64.12 | -0.1923 | 0.0396 | 0.2319 | 1,011.9782 | 0.103482 | -469.975792 | -469.968362 | -469.967418 | -470.007532 | 27.849 | NC1=NNC2=C1OCO2 | Nc1n[nH]c2c1OCO2 | false | CC1CCC2CCCC12 | c1n[nH]c2c1OCO2 | 127.103 | 29.1231 | -0.2794 | 4 | 2 |
62,314 | 3.97903 | 1.29072 | 1.13073 | 1.8494 | 82.71 | -0.2224 | 0.0273 | 0.2497 | 1,108.2567 | 0.145871 | -364.672135 | -364.66391 | -364.662966 | -364.704528 | 32.724 | CC1(C#C)C2C3CC3N12 | C#CC1(C)C2C3CC3N21 | false | CCC1(C)C2C3CC3C21 | C1C2C1N1CC21 | 119.167 | 34.76 | 0.4646 | 1 | 0 |
27,144 | 2.83811 | 1.3028 | 0.96693 | 1.6604 | 88.3 | -0.1838 | 0.0481 | 0.2318 | 1,267.0573 | 0.171879 | -366.042571 | -366.033584 | -366.03264 | -366.077845 | 33.536 | CC1=C(NC=C1)C1CC1 | Cc1cc[nH]c1C1CC1 | false | CC1CCCC1C1CC1 | c1c[nH]c(C2CC2)c1 | 121.183 | 37.5047 | 2.20052 | 0 | 1 |
90,641 | 3.67362 | 1.11077 | 1.00884 | 3.8149 | 77.66 | -0.2558 | 0.022 | 0.2778 | 1,225.8563 | 0.146417 | -401.927685 | -401.91894 | -401.917996 | -401.960803 | 32.768 | CC1OC2C1C2(C)C#N | CC1OC2C1C2(C)C#N | true | CCC1(C)C2CC(C)C21 | C1OC2CC12 | 123.155 | 31.545 | 0.93338 | 2 | 0 |
85,128 | 1.99386 | 1.57224 | 1.46882 | 1.1416 | 62.93 | -0.2628 | -0.0577 | 0.2051 | 998.2137 | 0.108977 | -494.902925 | -494.894024 | -494.89308 | -494.936476 | 32.19 | OC1CC(=O)C1(O)C=O | O=CC1(O)C(=O)CC1O | false | CCC1(C)C(C)CC1C | O=C1CCC1 | 130.099 | 26.6446 | -1.7499 | 4 | 2 |
42,650 | 3.0998 | 1.46862 | 1.22265 | 2.4748 | 64.8 | -0.2617 | -0.0428 | 0.2189 | 970.0617 | 0.077382 | -435.433726 | -435.427057 | -435.426113 | -435.46515 | 25.125 | O=C1C2C3OC1C23C#N | N#CC12C3OC1C2C3=O | false | CCC12C3CC1C2C3C | O=C1C2OC3C1C23 | 121.095 | 25.204 | -0.52372 | 3 | 0 |
78,495 | 2.49542 | 1.63048 | 1.29305 | 2.5923 | 75 | -0.2305 | 0.0813 | 0.3117 | 1,064.5915 | 0.158119 | -422.975529 | -422.967039 | -422.966095 | -423.008128 | 32.987 | CC12OC3C(O)C1C23C | CC12OC3C(O)C1C32C | false | CC1C2CC3(C)C1C23C | C1C2OC3C1C23 | 126.155 | 30.8818 | 0.1545 | 2 | 1 |
130,536 | 4.15548 | 1.67069 | 1.19161 | 2.1326 | 72.13 | -0.2298 | -0.1259 | 0.1038 | 914.875 | 0.078219 | -431.617399 | -431.61119 | -431.610246 | -431.6479 | 24.101 | O1N=NC=C2C=NC=C12 | c1ncc2onncc1-2 | false | C1CCC2CCCC2C1 | c1ncc2onncc1-2 | 121.099 | 28.715 | 0.5694 | 4 | 0 |
82,203 | 2.46532 | 1.80616 | 1.32687 | 1.8181 | 80.68 | -0.2508 | 0.0804 | 0.3312 | 1,054.1762 | 0.182762 | -387.080477 | -387.072149 | -387.071205 | -387.112736 | 33.403 | CC1C2CC2C2OC12C | CC1C2CC2C2OC12C | true | CC1C2CC2C2CC12C | C1C2CC2C2OC12 | 124.183 | 34.039 | 1.4297 | 1 | 0 |
12,937 | 2.68625 | 2.27353 | 1.6885 | 3.585 | 57.63 | -0.2636 | -0.006 | 0.2576 | 808.1018 | 0.105804 | -419.669103 | -419.661729 | -419.660785 | -419.700624 | 27.158 | CC12C(O)C1OC2=O | CC12C(=O)OC1C2O | false | CC1CC2C(C)C12C | O=C1OC2CC12 | 114.1 | 23.9938 | -0.7074 | 3 | 1 |
126,610 | 4.17868 | 0.839 | 0.74266 | 1.8771 | 87.19 | -0.227 | 0.0313 | 0.2583 | 1,619.129 | 0.183102 | -383.309942 | -383.300293 | -383.299349 | -383.345567 | 34.62 | CCCN1C=CC(C)=N1 | CCCn1ccc(C)n1 | false | CCCC1CCC(C)C1 | c1cn[nH]c1 | 124.187 | 37.255 | 1.60152 | 2 | 0 |
101,668 | 3.7457 | 0.61611 | 0.60613 | 2.5786 | 85.79 | -0.263 | 0.075 | 0.338 | 1,953.6198 | 0.226072 | -426.624068 | -426.612094 | -426.61115 | -426.661717 | 42.784 | CC(CO)CC(C)CO | CC(CO)CC(C)CO | true | CCC(C)CC(C)CC | 132.203 | 37.1166 | 0.6333 | 2 | 2 | |
88,868 | 3.23411 | 1.20825 | 1.05482 | 1.4256 | 78.59 | -0.244 | 0.0843 | 0.3284 | 1,233.2693 | 0.183117 | -424.2157 | -424.206861 | -424.205916 | -424.249954 | 32.913 | CC1OC1C1CCCO1 | CC1OC1C1CCCO1 | true | CC1CC1C1CCCC1 | C1COC(C2CO2)C1 | 128.171 | 33.309 | 0.9527 | 2 | 0 |
79,851 | 2.76549 | 1.65348 | 1.20756 | 1.3331 | 82.25 | -0.2516 | 0.077 | 0.3286 | 1,094.4255 | 0.183847 | -387.060452 | -387.052514 | -387.05157 | -387.092238 | 32.591 | CC1C2C3CCC2(O)C13 | CC1C2C3CCC2(O)C13 | true | CC1C2C3CCC2(C)C13 | C1CC2C3CC2C13 | 124.183 | 33.8178 | 1.0232 | 1 | 1 |
72,762 | 3.20246 | 1.52268 | 1.23863 | 5.2397 | 72.47 | -0.2397 | -0.029 | 0.2107 | 1,010.2039 | 0.125234 | -437.894561 | -437.887183 | -437.886239 | -437.92617 | 28.914 | CC12CNC1=CC(=O)O2 | CC12CNC1=CC(=O)O2 | true | CC1CC2CCC2(C)C1 | O=C1C=C2NCC2O1 | 125.127 | 30.5827 | -0.211 | 3 | 1 |
86,883 | 2.73098 | 1.19551 | 0.99824 | 3.239 | 82.54 | -0.2388 | 0.0324 | 0.2712 | 1,277.1265 | 0.183893 | -383.296647 | -383.28738 | -383.286436 | -383.33091 | 35.026 | CC1CC(NC1C)C#N | CC1CC(C#N)NC1C | false | CCC1CC(C)C(C)C1 | C1CCNC1 | 124.187 | 35.7797 | 0.89648 | 2 | 1 |
126,850 | 1.8549 | 1.73419 | 1.01245 | 4.8793 | 81.4 | -0.2425 | 0.0064 | 0.249 | 1,237.4896 | 0.171817 | -399.343884 | -399.334659 | -399.333715 | -399.378474 | 33.325 | CCN1N=NC=C1CC | CCc1cnnn1CC | false | CCC1CCCC1CC | c1c[nH]nn1 | 125.175 | 35.074 | 0.8604 | 3 | 0 |
68,520 | 3.03226 | 1.64739 | 1.3935 | 2.799 | 72.15 | -0.2279 | -0.028 | 0.1999 | 966.9885 | 0.136158 | -421.846879 | -421.839572 | -421.838627 | -421.878272 | 29.461 | CC12CC(=O)C(O1)C=C2 | CC12C=CC(O1)C(=O)C2 | false | CC1CC2(C)CCC1C2 | O=C1CC2C=CC1O2 | 124.139 | 32.042 | 0.6729 | 2 | 0 |
9,536 | 2.86084 | 1.92874 | 1.58134 | 2.1627 | 56.71 | -0.2481 | -0.0031 | 0.245 | 851.361 | 0.119252 | -436.946143 | -436.938317 | -436.937373 | -436.978303 | 28.542 | NC1(CO)COC1=O | NC1(CO)COC1=O | true | CCC1(C)CCC1C | O=C1CCO1 | 117.104 | 24.9632 | -1.767 | 4 | 2 |
110,733 | 2.525 | 1.2922 | 1.08632 | 2.1608 | 73.67 | -0.261 | 0.0157 | 0.2767 | 1,184.2666 | 0.146466 | -439.052575 | -439.043552 | -439.042608 | -439.086665 | 33.15 | CC12C(CO)C1OC2=N | CC12C(=N)OC1C2CO | false | CCC1C2CC(C)C12C | N=C1OC2CC12 | 127.143 | 31.2825 | -0.00913 | 3 | 2 |
7,760 | 3.35169 | 2.07763 | 1.47015 | 4.356 | 63.39 | -0.2264 | 0.0007 | 0.2271 | 851.4225 | 0.120025 | -399.855819 | -399.848596 | -399.847652 | -399.887555 | 26.923 | CC1OC(=O)NC=C1 | CC1C=CNC(=O)O1 | false | CC1CCCC(C)C1 | O=C1NC=CCO1 | 113.116 | 28.2187 | 0.6284 | 2 | 1 |
96,030 | 3.04007 | 1.05466 | 0.84631 | 2.6659 | 78.9 | -0.255 | 0.0329 | 0.2879 | 1,363.0532 | 0.171629 | -403.176374 | -403.167274 | -403.16633 | -403.211072 | 33.284 | CC1OCCC1CC#N | CC1OCCC1CC#N | true | CCCC1CCCC1C | C1CCOC1 | 125.171 | 33.751 | 1.32508 | 2 | 0 |
934 | 5.91694 | 2.64168 | 1.84728 | 2.678 | 60.88 | -0.2478 | -0.0379 | 0.2099 | 662.268 | 0.104175 | -303.556846 | -303.550797 | -303.549852 | -303.588065 | 21.246 | CC1=CN=CN=C1 | Cc1cncnc1 | false | CC1CCCCC1 | c1cncnc1 | 94.117 | 26.769 | 0.78502 | 2 | 0 |
912 | 6.05207 | 2.8452 | 1.93535 | 4.7817 | 49.87 | -0.2557 | -0.0481 | 0.2076 | 587.4329 | 0.068731 | -359.354596 | -359.349462 | -359.348518 | -359.383694 | 18.555 | O=C1C=COC=N1 | O=c1ccocn1 | false | CC1CCCCC1 | O=c1ccocn1 | 97.073 | 22.773 | 0.0348 | 3 | 0 |
129,072 | 3.07756 | 1.49836 | 1.00773 | 6.378 | 77.1 | -0.2339 | -0.0696 | 0.1643 | 1,068.3008 | 0.092427 | -411.807185 | -411.800015 | -411.799071 | -411.839084 | 26.682 | N=C1C=NNC=C1C#N | N#Cc1c[nH]ncc1=N | false | CCC1CCCCC1C | N=c1cc[nH]nc1 | 120.115 | 29.1574 | -0.23915 | 3 | 2 |
90,671 | 4.22619 | 1.04501 | 1.03808 | 1.2792 | 75.58 | -0.2267 | 0.0708 | 0.2975 | 1,224.656 | 0.159044 | -422.96388 | -422.955736 | -422.954792 | -422.996836 | 31.417 | OC1CC2C1C21CCO1 | OC1CC2C1C21CCO1 | true | CC1CC2C1C21CCC1 | C1CC2(O1)C1CCC12 | 126.155 | 30.9038 | 0.1561 | 2 | 1 |
97,201 | 2.57481 | 1.34519 | 0.93225 | 1.5906 | 79.23 | -0.245 | 0.0194 | 0.2645 | 1,289.5666 | 0.17056 | -440.305884 | -440.296679 | -440.295735 | -440.340149 | 33.784 | CN=C1CCOC(C)O1 | CN=C1CCOC(C)O1 | true | CCC1CCCC(C)C1 | N=C1CCOCO1 | 129.159 | 34.475 | 0.7976 | 3 | 0 |
10,267 | 1.99209 | 1.96804 | 1.07393 | 3.4218 | 70.01 | -0.2532 | -0.0574 | 0.1958 | 1,104.2129 | 0.149658 | -384.960606 | -384.950968 | -384.950023 | -384.995846 | 33.047 | CC(C)C(C=O)C=O | CC(C)C(C=O)C=O | true | CCC(CC)C(C)C | 114.144 | 30.456 | 0.6564 | 2 | 0 | |
40,661 | 3.41633 | 1.45695 | 1.25021 | 1.3703 | 75.6 | -0.2248 | -0.0056 | 0.2192 | 1,036.3431 | 0.14871 | -401.888411 | -401.881038 | -401.880094 | -401.920492 | 29.024 | C1CN1C1C=CC2OC12 | C1=CC(N2CC2)C2OC12 | false | C1CC1C1CCC2CC21 | C1=CC(N2CC2)C2OC12 | 123.155 | 33.162 | 0.0078 | 2 | 0 |
12,049 | 4.0647 | 1.72216 | 1.53578 | 1.8295 | 66.81 | -0.2436 | 0.0216 | 0.2652 | 854.7735 | 0.117493 | -362.569342 | -362.561913 | -362.560969 | -362.600637 | 28.634 | OC1(CN2CC12)C#C | C#CC1(O)CN2CC21 | false | CCC1(C)CC2CC21 | C1CN2CC12 | 109.128 | 29.1438 | -0.9515 | 2 | 1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.