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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
109,736 | 2.0102 | 1.44691 | 0.98573 | 3.4572 | 84.29 | -0.2369 | 0.018 | 0.2549 | 1,314.0715 | 0.191803 | -404.366077 | -404.355473 | -404.354529 | -404.401855 | 38.044 | CCC1C(C)N1C(C)=O | CCC1C(C)N1C(C)=O | true | CCC1C(C)C1C(C)C | C1CN1 | 127.187 | 36.061 | 1.0156 | 1 | 0 |
79,238 | 2.42908 | 1.67899 | 1.41447 | 3.4571 | 70.97 | -0.2197 | 0.0579 | 0.2776 | 996.9328 | 0.147513 | -439.012336 | -439.004221 | -439.003277 | -439.044401 | 32.341 | CC12NC3C(C1O)C23O | CC12NC3C(C1O)C32O | false | CC1C2C3CC1(C)C32C | C1C2NC3C1C23 | 127.143 | 29.7753 | -1.5477 | 3 | 3 |
106,748 | 2.15906 | 1.55568 | 1.07301 | 2.3308 | 80.83 | -0.236 | -0.0157 | 0.2203 | 1,205.6714 | 0.169564 | -403.14363 | -403.134244 | -403.1333 | -403.177938 | 34.845 | CCC12NC1(C)CC2=O | CCC12NC1(C)CC2=O | true | CCC12CC1(C)CC2C | O=C1CC2NC12 | 125.171 | 34.1867 | 0.4699 | 2 | 1 |
105,363 | 2.49359 | 1.16521 | 0.92307 | 1.0095 | 86.06 | -0.2369 | 0.0823 | 0.3192 | 1,395.2184 | 0.203743 | -388.255579 | -388.245677 | -388.244733 | -388.291033 | 37.421 | CCC1(CC1)OC1CC1 | CCC1(OC2CC2)CC1 | false | CCC1(CC2CC2)CC1 | C1CC1OC1CC1 | 126.199 | 36.363 | 2.108 | 1 | 0 |
25,081 | 3.46298 | 1.7042 | 1.15023 | 5.0489 | 70.35 | -0.2063 | -0.0133 | 0.193 | 976.8723 | 0.103299 | -436.742331 | -436.735825 | -436.734881 | -436.773304 | 25.402 | O=C1OC=C2CC=CN12 | O=c1occ2n1C=CC2 | false | CC1CCC2CCCC12 | O=c1occ2n1C=CC2 | 123.111 | 32.002 | 0.4681 | 3 | 0 |
110,344 | 2.33002 | 1.47533 | 1.37861 | 3.3106 | 72.97 | -0.2344 | 0.0132 | 0.2476 | 1,069.8944 | 0.146477 | -439.061265 | -439.052334 | -439.05139 | -439.095192 | 32.092 | COC1C2C1C(=O)N2C | COC1C2C(=O)N(C)C12 | false | CCC1C2C(C)C(C)C12 | O=C1NC2CC12 | 127.143 | 30.845 | -0.5282 | 2 | 0 |
34,506 | 4.40555 | 1.32861 | 1.17831 | 3.3157 | 77.41 | -0.2499 | -0.0578 | 0.1921 | 1,013.3664 | 0.115288 | -379.639399 | -379.632916 | -379.631972 | -379.67032 | 25.833 | N#CC1=CC2C3C1CN23 | N#CC1=CC2C3C1CN23 | true | CCC1CC2C3CC1C23 | C1=CC2C3C1CN23 | 118.139 | 31.468 | 0.13258 | 2 | 0 |
13,291 | 5.10901 | 0.94203 | 0.94056 | 2.1709 | 72.26 | -0.2555 | 0.0809 | 0.3364 | 1,328.6442 | 0.176842 | -386.117916 | -386.109191 | -386.108247 | -386.152268 | 31.608 | OCCOC1CCC1 | OCCOC1CCC1 | true | CCCCC1CCC1 | C1CCC1 | 116.16 | 30.6768 | 0.5478 | 2 | 1 |
50,645 | 3.18129 | 1.11496 | 0.86482 | 2.5843 | 73.52 | -0.2432 | -0.0312 | 0.2121 | 1,287.6869 | 0.148899 | -439.144803 | -439.136371 | -439.135427 | -439.178506 | 30.92 | O=CC1CCNC(=O)C1 | O=CC1CCNC(=O)C1 | true | CCC1CCCC(C)C1 | O=C1CCCCN1 | 127.143 | 31.7977 | -0.2885 | 2 | 1 |
2,227 | 4.61705 | 2.73373 | 2.15762 | 0.2494 | 68.57 | -0.2226 | 0.0252 | 0.2478 | 678.0911 | 0.149559 | -272.587059 | -272.580724 | -272.57978 | -272.616667 | 25.381 | CC12CC1C=CC2 | CC12CC=CC1C2 | false | CC12CCCC1C2 | C1=CC2CC2C1 | 94.157 | 29.971 | 1.9725 | 0 | 0 |
44,273 | 3.54151 | 1.95442 | 1.5354 | 4.5084 | 68.97 | -0.2468 | 0.0279 | 0.2747 | 844.4087 | 0.11488 | -416.733892 | -416.727939 | -416.726995 | -416.7642 | 24.859 | N=C1OC2C3C2C2C3N12 | N=C1OC2C3C2C2C3N12 | true | CC1CC2C3C2C2C1C32 | N=C1OC2C3C2C2C3N12 | 122.127 | 28.9947 | -0.36763 | 2 | 1 |
9,951 | 3.12909 | 1.47224 | 1.367 | 3.3397 | 73.49 | -0.2285 | -0.0185 | 0.21 | 1,026.0134 | 0.162194 | -365.048788 | -365.039217 | -365.038273 | -365.082883 | 33.874 | CC1N(C)C1(C)C=O | CC1N(C)C1(C)C=O | true | CCC1(C)C(C)C1C | C1CN1 | 113.16 | 31.694 | 0.2779 | 2 | 0 |
74,574 | 3.4813 | 1.26786 | 1.10047 | 4.3527 | 74.39 | -0.2441 | -0.0013 | 0.2428 | 1,131.2906 | 0.136863 | -421.876551 | -421.868966 | -421.868022 | -421.908749 | 29.004 | CC1=CC2C(C1)OC2=O | CC1=CC2C(=O)OC2C1 | false | CC1CC2CC(C)C2C1 | O=C1OC2CC=CC12 | 124.139 | 31.744 | 0.878 | 2 | 0 |
104,330 | 2.11945 | 1.39657 | 1.09439 | 0.222 | 94.38 | -0.224 | 0.0355 | 0.2595 | 1,301.6204 | 0.228403 | -352.387105 | -352.376846 | -352.375902 | -352.421591 | 39.416 | CCC1(C)CCC=C1C | CCC1(C)CCC=C1C | true | CCC1(C)CCCC1C | C1=CCCC1 | 124.227 | 41.389 | 3.1428 | 0 | 0 |
33,815 | 2.26101 | 1.56527 | 1.11107 | 1.9001 | 85.01 | -0.2363 | 0.0032 | 0.2395 | 1,118.3862 | 0.122371 | -363.502664 | -363.49427 | -363.493326 | -363.535442 | 32.529 | C#CC12CCC1(N2)C#C | C#CC12CCC1(C#C)N2 | false | CCC12CCC1(CC)C2 | C1CC2NC12 | 117.151 | 35.4977 | 0.1274 | 1 | 1 |
5,412 | 5.20543 | 1.53956 | 1.20698 | 3.7612 | 64.97 | -0.2465 | -0.0364 | 0.2101 | 936.2157 | 0.109437 | -378.762541 | -378.755592 | -378.754648 | -378.794613 | 24.741 | OCC1=CN=CN=C1 | OCc1cncnc1 | false | CCC1CCCCC1 | c1cncnc1 | 110.116 | 27.9548 | -0.0311 | 3 | 1 |
52,554 | 2.17954 | 1.00181 | 0.73137 | 3.5127 | 85.89 | -0.2468 | -0.0454 | 0.2013 | 1,582.4891 | 0.156791 | -385.869971 | -385.859703 | -385.858759 | -385.908365 | 35.042 | CC#CC(=O)CC1CC1 | CC#CC(=O)CC1CC1 | true | CCCC(C)CC1CC1 | C1CC1 | 122.167 | 35.798 | 1.3789 | 1 | 0 |
58,310 | 3.21675 | 0.70603 | 0.60849 | 4.2987 | 90.61 | -0.3086 | 0.039 | 0.3476 | 1,871.053 | 0.215541 | -368.444747 | -368.433451 | -368.432507 | -368.482512 | 40.54 | CC(C)C(C)CCC#N | CC(C)C(C)CCC#N | true | CCCCC(C)C(C)C | 125.215 | 38.849 | 2.58228 | 1 | 0 | |
103,652 | 2.47069 | 1.29643 | 1.08122 | 1.2496 | 87.82 | -0.2295 | 0.0185 | 0.2481 | 1,282.7575 | 0.203904 | -388.313488 | -388.303504 | -388.30256 | -388.348117 | 37.994 | CCC1(C)OC(C)C=C1 | CCC1(C)C=CC(C)O1 | false | CCC1(C)CCC(C)C1 | C1=CCOC1 | 126.199 | 38.383 | 2.13 | 1 | 0 |
37,170 | 3.48002 | 1.72696 | 1.59949 | 3.1156 | 74.08 | -0.2284 | 0.066 | 0.2944 | 896.5369 | 0.150887 | -401.825718 | -401.819618 | -401.818673 | -401.855725 | 26.804 | C1C2C1C13COC1C2N3 | C1C2C3NC4(COC34)C12 | false | C1CC23CC(C4CC42)C13 | C1C2C3NC4(COC34)C12 | 123.155 | 30.9917 | -0.2545 | 2 | 1 |
86,835 | 2.89999 | 1.25233 | 1.03414 | 4.5201 | 68.86 | -0.2861 | -0.0093 | 0.2769 | 1,164.1593 | 0.124573 | -437.946858 | -437.938577 | -437.937633 | -437.98025 | 30.016 | CC1CC(OC1=O)C#N | CC1CC(C#N)OC1=O | false | CCC1CC(C)C(C)C1 | O=C1CCCO1 | 125.127 | 29.274 | 0.46158 | 3 | 0 |
11,055 | 3.55185 | 2.46078 | 2.08293 | 1.3956 | 63.82 | -0.2426 | 0.0028 | 0.2454 | 727.0773 | 0.13132 | -383.737311 | -383.73094 | -383.729996 | -383.767312 | 25.906 | CC12OCC(O1)C=C2 | CC12C=CC(CO1)O2 | false | CC12CCC(CC1)C2 | C1=CC2OCC1O2 | 112.128 | 28.37 | 0.6878 | 2 | 0 |
69,571 | 2.94037 | 1.46901 | 1.1746 | 2.8531 | 74.44 | -0.2365 | -0.0238 | 0.2127 | 1,087.4163 | 0.133919 | -421.792461 | -421.784084 | -421.783139 | -421.82537 | 31.333 | CC12OC1C1(CC1)C2=O | CC12OC1C1(CC1)C2=O | true | CC1C2(C)CC2C12CC2 | O=C1C2OC2C12CC2 | 124.139 | 29.952 | 0.5068 | 2 | 0 |
51,311 | 3.5448 | 0.98647 | 0.84894 | 3.3773 | 79.69 | -0.2406 | -0.0322 | 0.2083 | 1,372.48 | 0.159108 | -423.041548 | -423.032815 | -423.031871 | -423.076316 | 31.683 | O=CCC1=CCCOC1 | O=CCC1=CCCOC1 | true | CCCC1CCCCC1 | C1=CCOCC1 | 126.155 | 34.2 | 0.9221 | 2 | 0 |
19,510 | 3.83729 | 1.5459 | 1.52582 | 3.7358 | 65.42 | -0.2387 | -0.0203 | 0.2184 | 895.3057 | 0.131124 | -383.732059 | -383.7249 | -383.723956 | -383.763983 | 26.077 | O=CC1C2CCOC12 | O=CC1C2CCOC12 | true | CCC1C2CCCC12 | C1CC2CC2O1 | 112.128 | 27.401 | 0.2202 | 2 | 0 |
33,456 | 2.76435 | 1.27536 | 0.99596 | 1.0167 | 85.61 | -0.2375 | 0.0385 | 0.276 | 1,246.7319 | 0.170866 | -365.940976 | -365.932146 | -365.931202 | -365.974575 | 34.01 | C#CC1(CN1)C1CCC1 | C#CC1(C2CCC2)CN1 | false | CCC1(C2CCC2)CC1 | C1CC(C2CN2)C1 | 121.183 | 36.9077 | 0.7617 | 1 | 1 |
82,055 | 2.72468 | 1.52066 | 1.27961 | 2.3777 | 74.46 | -0.2286 | 0.0608 | 0.2893 | 1,058.9437 | 0.15944 | -422.974056 | -422.96599 | -422.965046 | -423.006694 | 31.365 | OC1C2CC2C11CCO1 | OC1C2CC2C12CCO2 | false | CC1C2CC2C12CCC2 | C1CC2(CC3CC32)O1 | 126.155 | 30.9038 | 0.1561 | 2 | 1 |
31,116 | 2.14315 | 1.58942 | 0.96428 | 3.2115 | 80.52 | -0.1711 | 0.0459 | 0.217 | 1,226.3211 | 0.160109 | -419.239978 | -419.23038 | -419.229436 | -419.274141 | 35.835 | CC1=C(CO)C(N)=CN1 | Cc1[nH]cc(N)c1CO | false | CCC1C(C)CCC1C | c1cc[nH]c1 | 126.159 | 35.8649 | 0.39762 | 2 | 3 |
95,634 | 2.33981 | 1.60059 | 1.07495 | 3.421 | 71.58 | -0.2576 | 0.0026 | 0.2602 | 1,142.3873 | 0.159805 | -460.205787 | -460.197015 | -460.196071 | -460.239568 | 32.838 | CC1CCOC(=O)C1O | CC1CCOC(=O)C1O | true | CC1CCCC(C)C1C | O=C1CCCCO1 | 130.143 | 30.7468 | -0.0697 | 3 | 1 |
21,545 | 3.58703 | 2.01029 | 1.28973 | 5.2248 | 61.82 | -0.2429 | -0.0601 | 0.1828 | 843.1489 | 0.073552 | -393.57846 | -393.571822 | -393.570878 | -393.609334 | 24.145 | NC1=C(ON=C1)C#N | N#Cc1oncc1N | false | CCC1CCCC1C | c1cnoc1 | 109.088 | 25.6304 | 0.12848 | 4 | 1 |
78,339 | 2.72285 | 1.44858 | 1.08404 | 2.4665 | 78.82 | -0.2411 | -0.0203 | 0.2209 | 1,152.5538 | 0.146648 | -401.912717 | -401.904461 | -401.903517 | -401.945365 | 31.546 | CC1C2N1C1(CC1)C2=O | CC1C2C(=O)C3(CC3)N12 | false | CC1C2C(C)C3(CC3)C12 | O=C1C2CN2C12CC2 | 123.155 | 32.061 | 0.1744 | 2 | 0 |
87,638 | 2.53443 | 1.27336 | 1.09935 | 2.4696 | 76.69 | -0.2439 | -0.0283 | 0.2156 | 1,195.0959 | 0.156868 | -423.016334 | -423.006996 | -423.006052 | -423.05058 | 34.541 | CC1CC11CC(=O)C1O | CC1CC12CC(=O)C2O | false | CC1CC2(CC2C)C1C | O=C1CC2(CC2)C1 | 126.155 | 31.8448 | 0.3463 | 2 | 1 |
16,101 | 4.83922 | 1.80231 | 1.55697 | 4.4147 | 58.72 | -0.2777 | -0.0159 | 0.2617 | 779.6817 | 0.085306 | -377.522647 | -377.516606 | -377.515662 | -377.552813 | 22.79 | N#CC12CC1OC=N2 | N#CC12CC1OC=N2 | true | CCC12CCCC1C2 | C1=NC2CC2O1 | 108.1 | 26.326 | 0.07958 | 3 | 0 |
98,217 | 2.68381 | 1.18561 | 0.84609 | 4.4252 | 78.95 | -0.2468 | 0.0121 | 0.2589 | 1,379.7196 | 0.170845 | -436.509254 | -436.499216 | -436.498272 | -436.545027 | 36.885 | CCC(=N)N(C)C(N)=O | CCC(=N)N(C)C(N)=O | true | CCC(C)C(C)C(C)C | 129.163 | 35.3641 | 0.38417 | 2 | 2 | |
96,288 | 2.05765 | 1.74168 | 1.13342 | 4.3657 | 71.92 | -0.259 | 0.0129 | 0.2718 | 1,123.8268 | 0.159853 | -460.1896 | -460.181048 | -460.180104 | -460.223273 | 31.927 | CC1COCCC(=O)O1 | CC1COCCC(=O)O1 | true | CC1CCCCC(C)C1 | O=C1CCOCCO1 | 130.143 | 30.99 | 0.3384 | 3 | 0 |
61,942 | 2.23351 | 1.12727 | 0.83997 | 3.6067 | 72.86 | -0.2956 | 0.0012 | 0.2967 | 1,358.5573 | 0.134046 | -418.026413 | -418.016559 | -418.015615 | -418.062602 | 33.839 | CC(CC#N)OCC#N | CC(CC#N)OCC#N | true | CCCCC(C)CCC | 124.143 | 31.257 | 0.82876 | 3 | 0 | |
40,408 | 3.66532 | 1.28167 | 1.1361 | 1.4729 | 76.05 | -0.2404 | 0.0057 | 0.246 | 1,113.2893 | 0.148775 | -401.905762 | -401.898251 | -401.897307 | -401.937962 | 29.557 | C1NC1C12CC=CC1O2 | C1=CC2OC2(C2CN2)C1 | false | C1CC2CC2(C2CC2)C1 | C1=CC2OC2(C2CN2)C1 | 123.155 | 33.1517 | 0.0557 | 2 | 1 |
29,892 | 3.2979 | 1.45763 | 1.01724 | 4.7959 | 73.28 | -0.2351 | -0.0461 | 0.189 | 1,100.6155 | 0.113725 | -454.009627 | -454.00173 | -454.000786 | -454.042434 | 28.945 | CN1C=CC(=O)OC1=N | Cn1ccc(=O)oc1=N | false | CC1CCC(C)C(C)C1 | N=c1[nH]ccc(=O)o1 | 126.115 | 29.8037 | -0.54223 | 4 | 1 |
101,400 | 2.83241 | 1.0045 | 0.79243 | 2.6285 | 86.76 | -0.2359 | -0.0171 | 0.2188 | 1,517.9447 | 0.203967 | -388.312684 | -388.302473 | -388.301529 | -388.348269 | 37.653 | CCC(C)C1CCC1=O | CCC(C)C1CCC1=O | true | CCC(C)C1CCC1C | O=C1CCC1 | 126.199 | 37.186 | 2.0116 | 1 | 0 |
63,720 | 3.75133 | 1.13879 | 1.03183 | 1.9744 | 76.64 | -0.2456 | 0.0191 | 0.2647 | 1,188.7592 | 0.132195 | -421.752845 | -421.743961 | -421.743016 | -421.785861 | 34.3 | CC1(O)CC2(OC12)C#C | C#CC12CC(C)(O)C1O2 | false | CCC12CC1C(C)(C)C2 | C1CC2OC12 | 124.139 | 31.6778 | -0.0881 | 2 | 1 |
67,461 | 2.47279 | 1.6684 | 1.55747 | 1.4768 | 81.28 | -0.2213 | 0.0832 | 0.3044 | 1,017.6089 | 0.184962 | -387.068044 | -387.060338 | -387.059394 | -387.099752 | 31.348 | CC12C3CC1CCOC23 | CC12C3CCOC1C2C3 | false | CC12C3CCCC1C2C3 | C1CC2CC3C(O1)C23 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
100,345 | 2.4694 | 1.1082 | 0.94846 | 2.2625 | 73.82 | -0.253 | 0.024 | 0.277 | 1,320.8808 | 0.168033 | -477.406306 | -477.395585 | -477.394641 | -477.442103 | 38.37 | CC(CO)(CO)OC=N | CC(CO)(CO)OC=N | true | CCCC(C)(CC)CC | 133.147 | 32.4453 | -0.64663 | 4 | 3 | |
3,791 | 7.79974 | 2.01883 | 1.63349 | 1.5447 | 55.72 | -0.2067 | 0.0068 | 0.2135 | 726.3864 | 0.104677 | -336.811744 | -336.805321 | -336.804376 | -336.842191 | 22.741 | CNC1=NNN=C1 | CNc1cn[nH]n1 | false | CCC1CCCC1 | c1cn[nH]n1 | 98.109 | 25.9294 | -0.1536 | 3 | 2 |
97,482 | 8.05195 | 0.44401 | 0.43545 | 2.0793 | 105.83 | -0.222 | -0.0135 | 0.2085 | 2,521.0839 | 0.146823 | -364.74463 | -364.734709 | -364.733765 | -364.782627 | 34.294 | CCC#CC#CC1CN1 | CCC#CC#CC1CN1 | true | CCCCCCC1CC1 | C1CN1 | 119.167 | 37.6337 | 0.375 | 1 | 1 |
132,328 | 1.9747 | 1.54781 | 0.86769 | 1.7253 | 59.26 | -0.2644 | -0.0616 | 0.2029 | 1,164.5331 | 0.064084 | -533.864697 | -533.856746 | -533.855802 | -533.898176 | 27.476 | OC1=CC(F)=NC(=O)O1 | O=c1nc(F)cc(O)o1 | false | CC1CC(C)CC(C)C1 | O=c1nccco1 | 131.062 | 24.3958 | -0.1205 | 4 | 1 |
82,025 | 2.26819 | 1.45858 | 1.38689 | 1.5568 | 75.44 | -0.2474 | -0.0244 | 0.2229 | 1,070.937 | 0.157263 | -423.003373 | -422.994238 | -422.993294 | -423.037248 | 34.053 | CC1(C=O)C2CC2C1O | CC1(C=O)C(O)C2CC21 | false | CCC1(C)C(C)C2CC21 | C1CC2CC12 | 126.155 | 31.7748 | 0.2022 | 2 | 1 |
109,296 | 3.04917 | 1.00139 | 0.7847 | 1.3795 | 88.56 | -0.2232 | 0.0383 | 0.2615 | 1,511.3373 | 0.206209 | -388.313739 | -388.304063 | -388.303119 | -388.348135 | 36.664 | CC1CCC=C(CO)C1 | CC1CCC=C(CO)C1 | true | CCC1CCCC(C)C1 | C1=CCCCC1 | 126.199 | 38.1838 | 1.7251 | 1 | 1 |
19,422 | 4.18043 | 2.0034 | 1.62785 | 1.9209 | 70.18 | -0.2375 | 0.0028 | 0.2402 | 810.4823 | 0.131718 | -346.577786 | -346.571504 | -346.57056 | -346.607913 | 25.512 | C1OC11C=CC2CC12 | C1=CC2(CO2)C2CC12 | false | C1CC2(CC2)C2CC12 | C1=CC2(CO2)C2CC12 | 108.14 | 29.42 | 0.9613 | 1 | 0 |
125,887 | 3.63544 | 1.20089 | 1.04972 | 6.1409 | 75.96 | -0.246 | 0.0165 | 0.2625 | 1,172.6318 | 0.149416 | -398.129384 | -398.121381 | -398.120437 | -398.162645 | 29.785 | CC1CC1N1C=NN=C1 | CC1CC1n1cnnc1 | false | CC1CC1C1CCCC1 | c1nncn1C1CC1 | 123.159 | 32.84 | 0.859 | 3 | 0 |
60,229 | 3.00186 | 0.97975 | 0.7788 | 2.3956 | 83.73 | -0.2624 | 0.026 | 0.2883 | 1,512.0418 | 0.193508 | -404.357502 | -404.347676 | -404.346731 | -404.392933 | 36.199 | CC(C)CC1COC1=N | CC(C)CC1COC1=N | true | CC(C)CC1CCC1C | N=C1CCO1 | 127.187 | 36.6237 | 1.65617 | 2 | 1 |
27,445 | 2.61828 | 1.78479 | 1.21158 | 5.109 | 73.21 | -0.2467 | -0.0902 | 0.1565 | 987.3719 | 0.103207 | -429.05773 | -429.050311 | -429.049367 | -429.089507 | 28.239 | NC1=NC(=N)N=CN=C1 | N=c1ncncc(N)n1 | false | CC1CCCCC(C)C1 | N=c1nccncn1 | 123.119 | 30.0941 | -1.06673 | 5 | 2 |
69,397 | 4.1407 | 1.12301 | 1.00772 | 3.7968 | 81.59 | -0.2124 | -0.0088 | 0.2036 | 1,209.8476 | 0.148024 | -401.973833 | -401.965741 | -401.964797 | -402.006354 | 31.163 | CC12CC1N(C=O)C=C2 | CC12C=CN(C=O)C1C2 | false | CCC1CCC2(C)CC12 | C1=CC2CC2N1 | 123.155 | 33.555 | 0.7507 | 1 | 0 |
114,450 | 4.35089 | 1.1727 | 1.08501 | 1.0278 | 83.17 | -0.2457 | 0.0956 | 0.3413 | 1,199.9746 | 0.184473 | -387.044899 | -387.03724 | -387.036296 | -387.077115 | 30.504 | COC1CC2C3CC2C13 | COC1CC2C3CC2C13 | true | CCC1CC2C3CC2C13 | C1CC2C3CC2C13 | 124.183 | 33.991 | 1.2872 | 1 | 0 |
112,977 | 5.01537 | 0.7896 | 0.7417 | 1.2056 | 84.47 | -0.2293 | 0.0798 | 0.3091 | 1,605.9446 | 0.193447 | -404.29284 | -404.283479 | -404.282535 | -404.327628 | 34.701 | COC1CC(C1)N1CC1 | COC1CC(N2CC2)C1 | false | CCC1CC(C2CC2)C1 | C1CC(N2CC2)C1 | 127.187 | 35.392 | 0.4794 | 2 | 0 |
61,221 | 3.19448 | 0.9129 | 0.88669 | 5.1876 | 79.61 | -0.2807 | 0.032 | 0.3127 | 1,408.6333 | 0.169159 | -403.151708 | -403.141737 | -403.140793 | -403.186806 | 36.611 | CC1(CC1)C(O)CC#N | CC1(C(O)CC#N)CC1 | false | CCCC(C)C1(C)CC1 | C1CC1 | 125.171 | 33.5778 | 1.06108 | 2 | 1 |
63,294 | 1.92349 | 1.65479 | 1.10504 | 3.3109 | 75.3 | -0.2395 | -0.0258 | 0.2137 | 1,135.8534 | 0.131672 | -421.799933 | -421.790558 | -421.789614 | -421.833872 | 35.226 | CC1(O)CC(=O)C1C#C | C#CC1C(=O)CC1(C)O | false | CCC1C(C)CC1(C)C | O=C1CCC1 | 124.139 | 32.5708 | -0.0404 | 2 | 1 |
71,680 | 2.72346 | 2.22224 | 1.65833 | 1.6331 | 80.65 | -0.2197 | 0.0804 | 0.3 | 896.3234 | 0.173915 | -365.952572 | -365.945975 | -365.945031 | -365.983008 | 28.449 | CC12CC3C4C1CN4C23 | CC12CC3C4C1CN4C32 | false | CC12CC3C4C(CC41)C32 | C1C2C3CN4C2C1C34 | 121.183 | 33.986 | 0.7088 | 1 | 0 |
119,408 | 3.94114 | 0.96706 | 0.92094 | 1.6628 | 78.48 | -0.2359 | 0.0825 | 0.3185 | 1,352.1305 | 0.183277 | -424.202474 | -424.193892 | -424.192947 | -424.236123 | 33.077 | OCCC12CC(C1)CO2 | OCCC12CC(CO1)C2 | false | CCCC12CCC(C1)C2 | C1OC2CC1C2 | 128.171 | 33.1098 | 0.5478 | 2 | 1 |
82,355 | 3.19188 | 1.35509 | 1.10951 | 3.4235 | 76.96 | -0.2429 | 0.0529 | 0.2959 | 1,110.4638 | 0.148583 | -401.893347 | -401.885313 | -401.884369 | -401.926021 | 31.748 | OC1C2NC2CC1C#C | C#CC1CC2NC2C1O | false | CCC1CC2CC2C1C | C1CC2NC2C1 | 123.155 | 33.6585 | -0.6592 | 2 | 2 |
87,866 | 3.03323 | 1.37058 | 1.22293 | 1.427 | 78.6 | -0.2281 | 0.0822 | 0.3103 | 1,101.2243 | 0.172524 | -403.114783 | -403.106842 | -403.105898 | -403.146988 | 32.081 | OC1CC11CC2NC2C1 | OC1CC12CC1NC1C2 | false | CC1CC12CC1CC1C2 | C1CC12CC1NC1C2 | 125.171 | 33.0025 | -0.1284 | 2 | 2 |
19,779 | 3.21202 | 2.58552 | 1.74058 | 2.4588 | 64.2 | -0.2423 | -0.0314 | 0.2109 | 754.4461 | 0.120551 | -362.632573 | -362.626512 | -362.625568 | -362.662585 | 24.336 | O=C1C2CC2N2CC12 | O=C1C2CC2N2CC12 | true | CC1C2CC2C2CC12 | O=C1C2CC2N2CC12 | 109.128 | 27.396 | -0.3582 | 2 | 0 |
97,197 | 3.23107 | 1.07874 | 0.85207 | 2.6563 | 86.53 | -0.2385 | 0.0271 | 0.2656 | 1,426.3266 | 0.194692 | -404.375831 | -404.366368 | -404.365423 | -404.410233 | 35.266 | CN=C1CC(C)CCO1 | CN=C1CC(C)CCO1 | true | CCC1CCCC(C)C1 | N=C1CCCCO1 | 127.187 | 37.709 | 1.4612 | 2 | 0 |
32,885 | 4.27027 | 0.99422 | 0.85836 | 11.4378 | 79 | -0.1505 | 0.0037 | 0.1542 | 1,335.4045 | 0.14635 | -439.011991 | -439.003532 | -439.002588 | -439.045607 | 32.352 | [NH3+]CCC1=CC([O-])=CO1 | [NH3+]CCc1cc([O-])co1 | false | CCCC1CCC(C)C1 | c1ccoc1 | 127.143 | 29.6131 | -0.8624 | 2 | 1 |
823 | 7.63332 | 1.89883 | 1.67376 | 2.0903 | 58.33 | -0.2319 | 0.0083 | 0.2402 | 722.119 | 0.101982 | -340.536374 | -340.530232 | -340.529288 | -340.56622 | 23.232 | ON=C1CC2NC12 | ON=C1CC2NC12 | true | CCC1CC2CC12 | N=C1CC2NC12 | 98.105 | 24.5502 | -0.4393 | 3 | 2 |
87,902 | 2.47124 | 1.42323 | 1.14283 | 1.6496 | 83.72 | -0.2475 | 0.0151 | 0.2626 | 1,177.574 | 0.182706 | -387.090146 | -387.081284 | -387.08034 | -387.123774 | 34.525 | CC1CC11CC=CC1O | CC1CC12CC=CC2O | false | CC1CCCC12CC2C | C1=CCC2(C1)CC2 | 124.183 | 35.9778 | 1.3334 | 1 | 1 |
41,877 | 3.41132 | 1.49089 | 1.09091 | 0.4863 | 71.39 | -0.2544 | 0.0165 | 0.2709 | 1,070.6267 | 0.151284 | -439.091438 | -439.084281 | -439.083337 | -439.123263 | 27.627 | C1OCC2OC=NCC12 | C1=NCC2COCC2O1 | false | C1CCC2CCCC2C1 | C1=NCC2COCC2O1 | 127.143 | 32.541 | 0.0599 | 3 | 0 |
40,134 | 2.94774 | 1.40866 | 1.09129 | 0.1829 | 90.56 | -0.2207 | 0.0207 | 0.2413 | 1,177.7238 | 0.184296 | -349.95024 | -349.94207 | -349.941126 | -349.983066 | 32.668 | C1CC11CC=CCC=C1 | C1=CCC2(C=CC1)CC2 | false | C1CCCC2(CC1)CC2 | C1=CCC2(C=CC1)CC2 | 120.195 | 39.181 | 2.6728 | 0 | 0 |
1,577 | 4.41106 | 1.35833 | 1.10529 | 1.8037 | 64.36 | -0.2474 | 0.0804 | 0.3278 | 1,090.3308 | 0.169201 | -348.043466 | -348.034159 | -348.033214 | -348.077616 | 32.093 | COC(C)CCO | COC(C)CCO | true | CCCC(C)CC | 104.149 | 28.1738 | 0.4037 | 2 | 1 | |
35,785 | 3.71441 | 1.1888 | 1.00443 | 4.4347 | 71.9 | -0.2515 | 0.0218 | 0.2733 | 1,157.0144 | 0.138608 | -418.000792 | -417.993239 | -417.992295 | -418.03301 | 29.001 | N#CC1CC2OC2CN1 | N#CC1CC2OC2CN1 | true | CCC1CCC2CC2C1 | C1CC2OC2CN1 | 124.143 | 30.6817 | -0.36072 | 3 | 1 |
123,901 | 3.46383 | 1.57236 | 1.12584 | 5.1278 | 73.95 | -0.2109 | 0.0126 | 0.2235 | 1,042.2764 | 0.140906 | -414.197414 | -414.190489 | -414.189545 | -414.228661 | 27.607 | C1CNC2=C(C1)N=NN2 | C1CNc2[nH]nnc2C1 | false | C1CCC2CCCC2C1 | C1CNc2[nH]nnc2C1 | 124.147 | 33.1934 | 0.1628 | 3 | 2 |
47,585 | 2.57512 | 1.86646 | 1.20325 | 2.6508 | 69.78 | -0.2351 | 0.0078 | 0.2429 | 1,010.1592 | 0.138828 | -455.12098 | -455.113724 | -455.11278 | -455.152954 | 27.957 | N=C1OCOC2CNC12 | N=C1OCOC2CNC12 | true | CC1CCCC2CCC12 | N=C1OCOC2CNC12 | 128.131 | 30.3424 | -0.69163 | 4 | 2 |
120,346 | 4.09318 | 0.98499 | 0.8745 | 1.5076 | 80.98 | -0.2195 | 0.0124 | 0.2319 | 1,377.936 | 0.171329 | -403.109132 | -403.100556 | -403.099612 | -403.142866 | 32.063 | COCC1C=CC2CN12 | COCC1C=CC2CN12 | true | CCCC1CCC2CC12 | C1=CC2CN2C1 | 125.171 | 35.298 | 0.2554 | 2 | 0 |
51,373 | 4.39343 | 1.09516 | 1.00022 | 4.1229 | 70.22 | -0.241 | 0.0274 | 0.2684 | 1,169.3554 | 0.124313 | -437.819932 | -437.812536 | -437.811592 | -437.85232 | 28.454 | O=CNC1C2C3OC3C12 | O=CNC1C2C3OC3C12 | true | CCCC1C2C3CC3C12 | C1C2C1C1OC21 | 125.127 | 28.6287 | -0.872 | 2 | 1 |
127,766 | 3.66264 | 1.72438 | 1.18118 | 3.1528 | 65.69 | -0.2501 | -0.0401 | 0.21 | 950.2949 | 0.092082 | -448.914036 | -448.907403 | -448.906458 | -448.94546 | 24.212 | CN1N=NC2=C1N=CO2 | Cn1nnc2ocnc21 | false | CC1CCC2CCCC12 | c1nc2[nH]nnc2o1 | 124.103 | 28.57 | -0.0437 | 5 | 0 |
13,877 | 3.84883 | 1.40467 | 1.08978 | 0.1214 | 83.76 | -0.2335 | 0.0292 | 0.2626 | 1,157.1645 | 0.200924 | -313.092702 | -313.084084 | -313.08314 | -313.125657 | 33.044 | CC(C)C1CCC=C1 | CC(C)C1C=CCC1 | false | CC(C)C1CCCC1 | C1=CCCC1 | 110.2 | 36.702 | 2.6086 | 0 | 0 |
47,007 | 2.66336 | 1.84476 | 1.45569 | 4.1297 | 66.73 | -0.2483 | 0.0072 | 0.2555 | 933.125 | 0.13902 | -459.008265 | -459.001291 | -459.000347 | -459.039879 | 27.111 | O=C1OCC2CCC1O2 | O=C1OCC2CCC1O2 | true | CC1CCC2CCC1C2 | O=C1OCC2CCC1O2 | 128.127 | 28.854 | 0.0908 | 3 | 0 |
91,462 | 2.46783 | 2.02305 | 1.46366 | 1.6857 | 74.43 | -0.2425 | 0.0025 | 0.245 | 964.1081 | 0.159282 | -423.028886 | -423.021111 | -423.020167 | -423.060496 | 31.562 | CC1OC2OC1(C)C=C2 | CC1OC2C=CC1(C)O2 | false | CC1CC2CCC1(C)C2 | C1=CC2OCC1O2 | 126.155 | 32.965 | 1.0763 | 2 | 0 |
27,751 | 2.45945 | 1.49115 | 0.92869 | 5.5883 | 68.07 | -0.2182 | -0.0343 | 0.1838 | 1,149.1448 | 0.089731 | -489.937906 | -489.930045 | -489.929101 | -489.970324 | 28.959 | NC1=NC(O)=C(O1)C=O | Nc1nc(O)c(C=O)o1 | false | CCC1CC(C)CC1C | c1cocn1 | 128.087 | 27.9677 | -0.2251 | 5 | 2 |
108,299 | 2.87777 | 1.35436 | 1.06619 | 3.03 | 70.55 | -0.2419 | 0.0067 | 0.2486 | 1,129.2538 | 0.136214 | -455.094591 | -455.086321 | -455.085376 | -455.127853 | 30.976 | OCC12COC1C(=N)N2 | N=C1NC2(CO)COC12 | false | CCC12CCC1C(C)C2 | N=C1NC2COC12 | 128.131 | 30.4192 | -1.30323 | 3 | 3 |
81,051 | 2.55251 | 1.50684 | 1.16435 | 1.9972 | 72.63 | -0.2465 | 0.0209 | 0.2674 | 1,102.6297 | 0.146585 | -439.053551 | -439.044673 | -439.043729 | -439.087677 | 33.084 | CC1C2CC1(O2)C(N)=O | CC1C2CC1(C(N)=O)O2 | false | CC(C)C12CC(C1)C2C | C1C2CC1O2 | 127.143 | 30.5794 | -0.3509 | 2 | 1 |
105,712 | 2.31724 | 1.48573 | 1.18458 | 5.3051 | 76.93 | -0.2434 | 0.003 | 0.2464 | 1,120.2951 | 0.148765 | -398.157293 | -398.1485 | -398.147556 | -398.190891 | 32.356 | CCC1(CNC=N1)C#N | CCC1(C#N)CNC=N1 | false | CCC1(CC)CCCC1 | C1=NCCN1 | 123.159 | 35.1297 | 0.29028 | 3 | 1 |
130,361 | 5.58161 | 0.9859 | 0.84025 | 4.8876 | 79.86 | -0.2204 | -0.059 | 0.1614 | 1,282.4581 | 0.102644 | -429.067814 | -429.05989 | -429.058946 | -429.101043 | 27.916 | NC=NC1=CN=CN=N1 | NC=Nc1cncnn1 | false | CCCC1CCCCC1 | c1cnncn1 | 123.119 | 32.1664 | -0.5099 | 4 | 1 |
116,114 | 2.61006 | 1.15301 | 0.83969 | 4.8604 | 75.96 | -0.232 | 0.0356 | 0.2676 | 1,359.87 | 0.172695 | -440.33099 | -440.321988 | -440.321043 | -440.365028 | 33.531 | OCC1CCNC(=O)C1 | O=C1CC(CO)CCN1 | false | CCC1CCCC(C)C1 | O=C1CCCCN1 | 129.159 | 32.8195 | -0.4951 | 2 | 2 |
54,680 | 3.31067 | 1.1422 | 0.87962 | 1.947 | 79.79 | -0.2435 | -0.0478 | 0.1957 | 1,313.5194 | 0.159068 | -423.055508 | -423.046762 | -423.045818 | -423.089377 | 32.378 | CC(=O)C1=CCCOC1 | CC(=O)C1=CCCOC1 | true | CC(C)C1CCCCC1 | C1=CCOCC1 | 126.155 | 34.2 | 0.9221 | 2 | 0 |
24,893 | 3.41629 | 1.31305 | 0.94849 | 4.485 | 81.64 | -0.2354 | -0.078 | 0.1574 | 1,138.4429 | 0.089017 | -419.453033 | -419.445703 | -419.444759 | -419.484992 | 27.704 | O=C1OC(=CC=C1)C#C | C#Cc1cccc(=O)o1 | false | CCC1CCCC(C)C1 | O=c1cccco1 | 120.107 | 32.913 | 0.6211 | 2 | 0 |
26,559 | 2.4667 | 1.91543 | 1.07969 | 3.3386 | 71.32 | -0.1974 | -0.0293 | 0.168 | 1,022.8277 | 0.102853 | -470.038456 | -470.030841 | -470.029897 | -470.070343 | 29.169 | NC1=C(O)C(=N)N=CO1 | N=c1ncoc(N)c1O | false | CC1CCCC(C)C1C | N=c1ccocn1 | 127.103 | 28.4349 | -0.55813 | 5 | 3 |
9,491 | 2.97942 | 1.61681 | 1.51402 | 1.261 | 73.73 | -0.2491 | 0.0431 | 0.2921 | 961.0215 | 0.151372 | -347.757792 | -347.749087 | -347.748143 | -347.790559 | 32.495 | CC1OCC1(C)C#C | C#CC1(C)COC1C | false | CCC1(C)CCC1C | C1COC1 | 110.156 | 32.354 | 1.0446 | 1 | 0 |
46,442 | 3.62033 | 1.23728 | 1.09961 | 3.8323 | 75.9 | -0.2564 | -0.0172 | 0.2392 | 1,110.5241 | 0.123628 | -400.72217 | -400.714222 | -400.713278 | -400.754889 | 30.335 | O=C1CCC2(CN12)C#C | C#CC12CCC(=O)N1C2 | false | CCC12CCC(C)C1C2 | O=C1CCC2CN12 | 121.139 | 32.511 | -0.0056 | 1 | 0 |
63,068 | 2.99274 | 1.39311 | 1.32768 | 1.5561 | 85.22 | -0.22 | 0.0818 | 0.3018 | 1,109.9097 | 0.195553 | -367.170959 | -367.16271 | -367.161766 | -367.203014 | 33.762 | CC1(C)C2CC3CN3C12 | CC1(C)C2CC3CN3C21 | false | CC1(C)C2CC3CC3C21 | C1C2CC2N2CC12 | 123.199 | 36.17 | 1.0989 | 1 | 0 |
88,920 | 3.67465 | 0.82616 | 0.71794 | 3.8398 | 76.5 | -0.2643 | -0.0614 | 0.2029 | 1,552.0613 | 0.131801 | -421.784547 | -421.774771 | -421.773826 | -421.820902 | 34.143 | CC1OC1CC(=O)C#C | C#CC(=O)CC1OC1C | false | CCC(C)CC1CC1C | C1CO1 | 124.139 | 32.792 | 0.3661 | 2 | 0 |
67,902 | 2.47418 | 1.91635 | 1.3526 | 4.2014 | 72.03 | -0.2413 | 0.0088 | 0.2501 | 970.8009 | 0.136315 | -417.968114 | -417.960587 | -417.959643 | -417.99974 | 29.88 | CC12NC(=O)C1N1CC21 | CC12NC(=O)C1N1CC12 | false | CC1CC2(C)C3CC3C12 | O=C1NC2C3CN3C12 | 124.143 | 30.8297 | -1.0587 | 2 | 1 |
60,357 | 2.73235 | 0.87256 | 0.69496 | 3.8512 | 76.43 | -0.27 | 0.0106 | 0.2807 | 1,631.7606 | 0.167562 | -440.288792 | -440.277927 | -440.276983 | -440.326078 | 37.912 | CC(C)OCC(O)C#N | CC(C)OCC(O)C#N | true | CCC(C)CCC(C)C | 129.159 | 32.7078 | 0.29588 | 3 | 1 | |
46,327 | 3.06637 | 1.3117 | 1.19384 | 1.0319 | 68.73 | -0.2522 | -0.0375 | 0.2147 | 1,085.1168 | 0.135764 | -458.959851 | -458.95195 | -458.951006 | -458.993112 | 29.102 | O=C1COC11CCOC1 | O=C1COC12CCOC2 | false | CC1CCC12CCCC2 | O=C1COC12CCOC2 | 128.127 | 29.126 | -0.2552 | 3 | 0 |
18,349 | 3.29518 | 2.29101 | 1.62013 | 1.5263 | 72.44 | -0.2415 | 0.0177 | 0.2592 | 840.8446 | 0.155554 | -347.798781 | -347.791842 | -347.790898 | -347.829754 | 27.096 | CC1C=CC2COC12 | CC1C=CC2COC12 | true | CC1CCC2CCC12 | C1=CC2COC2C1 | 110.156 | 31.534 | 1.2073 | 1 | 0 |
700 | 9.10592 | 4.2604 | 4.2604 | 0 | 41.73 | -0.2495 | 0.0447 | 0.2942 | 367.7712 | 0.072528 | -305.036659 | -305.032628 | -305.031683 | -305.063763 | 15.634 | O1C2C3OC2C13 | O1C2C3OC2C13 | true | C1C2C3CC2C13 | O1C2C3OC2C13 | 84.074 | 17.322 | -0.4652 | 2 | 0 |
130,794 | 1.72557 | 1.29584 | 0.80228 | 2.4033 | 53.32 | -0.2803 | -0.0248 | 0.2554 | 1,294.5455 | 0.048642 | -504.798851 | -504.788612 | -504.787668 | -504.839551 | 29.378 | O=C1ON=NC(=O)N=C1 | O=c1ncc(=O)onn1 | false | CC1CCCC(C)CC1 | O=c1ncc(=O)onn1 | 127.059 | 24.633 | -1.815 | 6 | 0 |
77,478 | 2.00106 | 1.4751 | 1.39465 | 0.4289 | 71.72 | -0.2234 | 0.0649 | 0.2883 | 1,096.1659 | 0.156526 | -460.120348 | -460.110647 | -460.109703 | -460.15403 | 36.649 | CC1CC2(O)C(O)C12O | CC1CC2(O)C(O)C12O | true | CC1CC2(C)C(C)C12C | C1CC2CC12 | 130.143 | 29.6874 | -1.1371 | 3 | 3 |
77,622 | 2.09338 | 1.45045 | 1.29776 | 4.0753 | 82.22 | -0.2307 | 0.0071 | 0.2378 | 1,131.8025 | 0.15908 | -382.048348 | -382.039229 | -382.038285 | -382.08186 | 34.009 | CC1C2(C)CNC12C#N | CC1C2(C)CNC12C#N | true | CCC12CCC1(C)C2C | C1NC2CC12 | 122.171 | 33.6177 | 0.50798 | 2 | 1 |
110,411 | 4.75074 | 1.06674 | 0.98949 | 2.9258 | 75.24 | -0.2241 | 0.0729 | 0.297 | 1,241.0006 | 0.158159 | -422.95469 | -422.946259 | -422.945315 | -422.9876 | 32.344 | CC12OC3C1C2C3CO | CC12OC3C(CO)C1C32 | false | CCC1C2CC3(C)C1C23 | C1C2OC3C1C23 | 126.155 | 30.8338 | 0.012 | 2 | 1 |
5,147 | 5.79779 | 1.25508 | 1.1199 | 0.4713 | 67.94 | -0.2261 | 0.0165 | 0.2425 | 1,025.7413 | 0.107129 | -345.39392 | -345.386751 | -345.385806 | -345.426103 | 26.464 | C#CCC1=COC=C1 | C#CCc1ccoc1 | false | CCCC1CCCC1 | c1ccoc1 | 106.124 | 31.245 | 1.4553 | 1 | 0 |
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