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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
114,849 | 3.22169 | 1.3172 | 1.26158 | 2.7063 | 69.72 | -0.2531 | 0.0849 | 0.338 | 1,073.7701 | 0.162105 | -460.163387 | -460.155979 | -460.155035 | -460.195403 | 29.501 | OCC1OC2CC1CO2 | OCC1OC2CC1CO2 | true | CCC1CC2CCC1C2 | C1OC2CC1CO2 | 130.143 | 29.8058 | -0.2599 | 3 | 1 |
32,228 | 2.53627 | 1.52527 | 0.9655 | 3.1653 | 88.36 | -0.1989 | -0.0046 | 0.1943 | 1,224.8025 | 0.161039 | -382.13407 | -382.125461 | -382.124516 | -382.167033 | 32.762 | CNC1=CC=CN=C1C | CNc1cccnc1C | false | CCC1CCCCC1C | c1ccncc1 | 122.171 | 38.5207 | 1.43172 | 2 | 1 |
35,385 | 4.08927 | 1.31879 | 1.19433 | 5.3148 | 76.44 | -0.245 | 0.0333 | 0.2783 | 1,046.254 | 0.1391 | -380.822301 | -380.81558 | -380.814636 | -380.85358 | 26.784 | N#CC1CC2C3CN2C13 | N#CC1CC2C3CN2C13 | true | CCC1CC2C3CC2C13 | C1CC2C3CN2C13 | 120.155 | 31.492 | 0.21248 | 2 | 0 |
44,341 | 4.31752 | 1.47623 | 1.39093 | 2.3179 | 72.23 | -0.2157 | -0.0339 | 0.1817 | 933.319 | 0.126499 | -400.712399 | -400.706197 | -400.705252 | -400.742773 | 25.974 | O=C1CN2C3C=CC2C13 | O=C1CN2C3C=CC2C13 | true | CC1CC2C3CCC2C13 | O=C1CN2C3C=CC2C13 | 121.139 | 31.919 | -0.1921 | 2 | 0 |
10,616 | 2.89808 | 1.72572 | 1.28775 | 1.3101 | 63.75 | -0.2349 | 0.0613 | 0.2963 | 983.6735 | 0.151367 | -422.032788 | -422.023641 | -422.022697 | -422.066369 | 33.222 | COC1(CO)CC1O | COC1(CO)CC1O | true | CCC1(CC)CC1C | C1CC1 | 118.132 | 27.4496 | -0.8715 | 3 | 2 |
118,355 | 2.202 | 1.05413 | 0.76187 | 1.8788 | 80.9 | -0.2391 | -0.0277 | 0.2114 | 1,549.0337 | 0.179246 | -424.212919 | -424.202505 | -424.201561 | -424.249804 | 36.373 | CCOC(C=O)C1CC1 | CCOC(C=O)C1CC1 | true | CCCC(CC)C1CC1 | C1CC1 | 128.171 | 34.202 | 1.0004 | 2 | 0 |
106,126 | 2.69334 | 1.54308 | 1.37671 | 0.537 | 86.12 | -0.2158 | 0.0213 | 0.2371 | 1,075.2489 | 0.184123 | -349.935087 | -349.927223 | -349.926279 | -349.96735 | 31.798 | CCC12C3CC1C=CC23 | CCC12C3C=CC1C2C3 | false | CCC12C3CCC1C2C3 | C1=CC2C3CC1C23 | 120.195 | 36.951 | 2.2185 | 0 | 0 |
103,295 | 2.42338 | 1.30111 | 1.27227 | 1.502 | 85.76 | -0.256 | 0.0705 | 0.3265 | 1,189.0483 | 0.205068 | -388.237306 | -388.227706 | -388.226762 | -388.27122 | 37.329 | CC12CC(C1)C2(C)CO | CC12CC(C1)C2(C)CO | true | CCC1(C)C2CC1(C)C2 | C1C2CC1C2 | 126.199 | 36.0238 | 1.4149 | 1 | 1 |
91,149 | 2.39306 | 2.0069 | 1.25135 | 4.1328 | 77.55 | -0.2371 | -0.033 | 0.2041 | 1,012.0679 | 0.149399 | -401.977716 | -401.970135 | -401.969191 | -402.009762 | 29.539 | CC1CC2C=CC(=O)N12 | CC1CC2C=CC(=O)N12 | true | CC1CCC2CC(C)C12 | O=C1C=CC2CCN12 | 123.155 | 33.853 | 0.5456 | 1 | 0 |
1,460 | 8.1931 | 1.44003 | 1.23426 | 6.3213 | 54.16 | -0.2411 | -0.0115 | 0.2296 | 904.6652 | 0.100495 | -377.78067 | -377.772672 | -377.771728 | -377.814079 | 26.269 | OCC(=O)NC=N | N=CNC(=O)CO | false | CCCC(C)CC | 102.093 | 24.0122 | -1.29803 | 3 | 3 | |
20,980 | 4.75371 | 1.66902 | 1.26057 | 1.787 | 63.93 | -0.2192 | -0.0092 | 0.21 | 929.918 | 0.119567 | -395.975536 | -395.967858 | -395.966914 | -396.007824 | 26.716 | CN(C)C1=NOC=N1 | CN(C)c1ncon1 | false | CC(C)C1CCCC1 | c1ncon1 | 113.12 | 28.625 | 0.1356 | 4 | 0 |
44,821 | 3.00379 | 1.2421 | 1.0072 | 5.5185 | 73.85 | -0.256 | -0.0231 | 0.2329 | 1,168.5954 | 0.123857 | -400.75491 | -400.746716 | -400.745771 | -400.788771 | 29.939 | O=C1CC2CC12CC#N | N#CCC12CC1CC2=O | false | CCCC12CC1CC2C | O=C1CC2CC12 | 121.139 | 30.394 | 0.87918 | 2 | 0 |
20,483 | 5.18659 | 2.20412 | 1.56731 | 2.149 | 55.62 | -0.2064 | 0.0196 | 0.226 | 731.0847 | 0.086648 | -414.64143 | -414.635479 | -414.634535 | -414.671533 | 22.024 | C1OC2=CNN=C2O1 | c1[nH]nc2c1OCO2 | false | C1CC2CCCC2C1 | c1[nH]nc2c1OCO2 | 112.088 | 24.7107 | 0.1384 | 3 | 1 |
43,727 | 4.69395 | 1.08209 | 1.03036 | 3.3705 | 80.17 | -0.2529 | 0.0013 | 0.2542 | 1,200.3327 | 0.148885 | -401.968189 | -401.960491 | -401.959546 | -402.00103 | 29.818 | N=C1CC2(CCC=C2)O1 | N=C1CC2(C=CCC2)O1 | false | CC1CC2(CCCC2)C1 | N=C1CC2(C=CCC2)O1 | 123.155 | 34.5337 | 1.47277 | 2 | 1 |
57,451 | 2.75373 | 1.25911 | 1.16035 | 1.4762 | 88.03 | -0.2258 | 0.0739 | 0.2997 | 1,234.4907 | 0.216742 | -368.370401 | -368.360822 | -368.359878 | -368.404068 | 37.89 | CC(C)(C)C1CC2CN12 | CC(C)(C)C1CC2CN21 | false | CC(C)(C)C1CC2CC21 | C1CN2CC12 | 125.215 | 38.354 | 1.489 | 1 | 0 |
83,490 | 2.98885 | 1.52836 | 1.47265 | 4.5273 | 67.13 | -0.2512 | 0.0026 | 0.2537 | 968.6481 | 0.137738 | -459.001173 | -458.993967 | -458.993023 | -459.032662 | 28.209 | CC1C2COC1C(=O)O2 | CC1C2COC1C(=O)O2 | true | CC1CC2CCC1C2C | O=C1OC2COC1C2 | 128.127 | 28.784 | -0.0533 | 3 | 0 |
20,960 | 7.80965 | 1.19947 | 1.05347 | 0.5683 | 59.72 | -0.2551 | -0.0253 | 0.2299 | 1,073.9789 | 0.108519 | -412.021118 | -412.013871 | -412.012926 | -412.053438 | 25.172 | CCOC1=NNN=N1 | CCOc1nn[nH]n1 | false | CCCC1CCCC1 | c1nn[nH]n1 | 114.108 | 25.3467 | -0.4016 | 4 | 1 |
92,713 | 2.06037 | 1.75686 | 1.06984 | 4.6924 | 78.09 | -0.2599 | 0.0002 | 0.2601 | 1,137.5838 | 0.147445 | -401.98011 | -401.971256 | -401.970312 | -402.013674 | 32.98 | CC1=CCC(O)C1C#N | CC1=CCC(O)C1C#N | true | CCC1C(C)CCC1C | C1=CCCC1 | 123.155 | 33.4838 | 0.83708 | 2 | 1 |
51,284 | 3.50344 | 1.05741 | 0.92643 | 2.1102 | 79.25 | -0.2341 | -0.0314 | 0.2027 | 1,282.518 | 0.147947 | -401.939007 | -401.930825 | -401.929881 | -401.973166 | 30.289 | O=CCC1=CCC2NC12 | O=CCC1=CCC2NC12 | true | CCCC1CCC2CC12 | C1=CC2NC2C1 | 123.155 | 34.0927 | 0.2459 | 2 | 1 |
71,435 | 3.8997 | 1.22701 | 1.21081 | 3.1136 | 69.8 | -0.2253 | 0.0166 | 0.2419 | 1,051.8977 | 0.12413 | -437.832262 | -437.824862 | -437.823918 | -437.864136 | 28.854 | OC12CC3C1C2N3C=O | O=CN1C2CC3(O)C2C13 | false | CCC1C2CC3(C)C1C23 | C1C2NC3C1C23 | 125.127 | 28.5358 | -1.0398 | 2 | 1 |
108,373 | 2.00282 | 1.58481 | 1.21206 | 1.4847 | 86 | -0.2247 | 0.0752 | 0.2999 | 1,203.8185 | 0.20413 | -388.262963 | -388.253108 | -388.252164 | -388.297114 | 37.648 | CCC12OCC1C2(C)C | CCC12OCC1C2(C)C | true | CCC12CCC1C2(C)C | C1OC2CC12 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
89,390 | 2.63264 | 1.39601 | 1.13815 | 3.1659 | 82.66 | -0.2308 | -0.0086 | 0.2222 | 1,181.0732 | 0.18249 | -387.124534 | -387.11561 | -387.114666 | -387.157915 | 34.466 | CC1CC2(C)CC2C1=O | CC1CC2(C)CC2C1=O | true | CC1CC2(C)CC2C1C | O=C1CCC2CC12 | 124.183 | 35.002 | 1.6215 | 1 | 0 |
105,527 | 1.90216 | 1.56798 | 1.07681 | 1.7316 | 84.77 | -0.2605 | 0.0806 | 0.341 | 1,254.7182 | 0.205331 | -388.261798 | -388.252329 | -388.251385 | -388.296132 | 35.945 | CCC1(CCC1)C1CO1 | CCC1(C2CO2)CCC1 | false | CCC1(C2CC2)CCC1 | C1CC(C2CO2)C1 | 126.199 | 36.315 | 1.9655 | 1 | 0 |
121,306 | 3.21452 | 0.93279 | 0.76456 | 2.6211 | 86.2 | -0.2323 | -0.0134 | 0.2189 | 1,576.8622 | 0.205822 | -388.339907 | -388.330218 | -388.329274 | -388.375136 | 36.002 | CCCC1CCCC1=O | CCCC1CCCC1=O | true | CCCC1CCCC1C | O=C1CCCC1 | 126.199 | 37.256 | 2.1557 | 1 | 0 |
22,469 | 3.82726 | 0.77152 | 0.65788 | 8.4779 | 78.21 | -0.2252 | -0.0653 | 0.1599 | 1,617.1961 | 0.122432 | -471.152078 | -471.142497 | -471.141553 | -471.187432 | 33.049 | [O-]N=C(CNC=[NH2+])C=O | [NH2+]=CNCC(C=O)=N[O-] | false | CCCCC(CC)CC | 129.119 | 32.8581 | -2.4989 | 3 | 2 | |
58,469 | 2.34572 | 1.18343 | 1.09103 | 1.6823 | 88.86 | -0.2509 | 0.0767 | 0.3276 | 1,348.604 | 0.224769 | -389.496548 | -389.484998 | -389.484054 | -389.532586 | 42.922 | CC(C)C1(C)OC1(C)C | CC(C)C1(C)OC1(C)C | true | CC(C)C1(C)CC1(C)C | C1CO1 | 128.215 | 38.407 | 2.2099 | 1 | 0 |
65,934 | 2.20415 | 1.47382 | 1.3943 | 2.0661 | 81.22 | -0.2511 | 0.0494 | 0.3005 | 1,088.4991 | 0.156753 | -385.825733 | -385.816678 | -385.815734 | -385.859186 | 34.732 | CC1(CCC11CO1)C#C | C#CC1(C)CCC12CO2 | false | CCC1(C)CCC12CC2 | C1CC2(C1)CO2 | 122.167 | 34.857 | 1.1887 | 1 | 0 |
17,041 | 3.94598 | 1.72145 | 1.40881 | 3.6578 | 62.05 | -0.2448 | -0.0398 | 0.205 | 871.1071 | 0.119105 | -399.724328 | -399.717484 | -399.71654 | -399.755668 | 25.877 | OC1C2NC1C2C=O | O=CC1C2NC1C2O | false | CCC1C2CC1C2C | C1C2CC1N2 | 113.116 | 26.2725 | -1.4836 | 3 | 2 |
32,990 | 4.65382 | 0.8824 | 0.78885 | 0.675 | 85.3 | -0.2427 | -0.0461 | 0.1966 | 1,488.8703 | 0.161155 | -382.130166 | -382.1217 | -382.120756 | -382.164408 | 30.91 | CCCC1=NC=CN=C1 | CCCc1cnccn1 | false | CCCC1CCCCC1 | c1cnccn1 | 122.171 | 36.027 | 1.4291 | 2 | 0 |
84,283 | 3.03413 | 1.63675 | 1.51461 | 1.0395 | 80.42 | -0.2198 | -0.0204 | 0.1994 | 972.1069 | 0.161166 | -385.834058 | -385.826965 | -385.826021 | -385.865279 | 29.198 | CC1C=C2COC3C1C23 | CC1C=C2COC3C2C13 | false | CC1CC2CCC3C1C23 | C1=C2COC3C(C1)C23 | 122.167 | 33.967 | 1.2073 | 1 | 0 |
122,774 | 3.50576 | 0.72902 | 0.63038 | 2.7142 | 74.15 | -0.2635 | -0.0396 | 0.2239 | 1,745.329 | 0.132228 | -458.937512 | -458.927383 | -458.926439 | -458.974408 | 34.231 | COCCOC(=O)C#C | C#CC(=O)OCCOC | false | CCCCCC(C)CC | 128.127 | 31.668 | -0.1908 | 3 | 0 | |
5,261 | 6.9211 | 1.10641 | 0.96549 | 0.8289 | 71.41 | -0.1986 | 0.0535 | 0.2521 | 1,192.5662 | 0.142946 | -363.883475 | -363.875363 | -363.874419 | -363.91762 | 28.824 | COCC1=CNC=C1 | COCc1cc[nH]c1 | false | CCCC1CCCC1 | c1cc[nH]c1 | 111.144 | 31.5057 | 1.1611 | 1 | 1 |
31,520 | 3.10752 | 1.11776 | 0.87865 | 2.2599 | 79.97 | -0.2181 | 0.0159 | 0.234 | 1,375.0783 | 0.158913 | -419.258807 | -419.249095 | -419.248151 | -419.293943 | 34.681 | CCC1=NC(C)=C(N)O1 | CCc1nc(C)c(N)o1 | false | CCC1CC(C)C(C)C1 | c1cocn1 | 126.159 | 35.0304 | 1.12762 | 3 | 1 |
119,526 | 4.05186 | 0.98825 | 0.89094 | 0.9639 | 84.54 | -0.2258 | 0.0235 | 0.2492 | 1,382.6268 | 0.182723 | -387.076834 | -387.068072 | -387.067128 | -387.11061 | 33.261 | COCC12CC1C=CC2 | COCC12CC=CC1C2 | false | CCCC12CCCC1C2 | C1=CC2CC2C1 | 124.183 | 36.173 | 1.599 | 1 | 0 |
50,387 | 3.06859 | 1.22494 | 0.97998 | 1.7931 | 75.51 | -0.2364 | -0.0401 | 0.1963 | 1,178.7954 | 0.112032 | -416.790569 | -416.782362 | -416.781418 | -416.823884 | 29.85 | O=CC1CN=C(N1)C#C | C#CC1=NCC(C=O)N1 | false | CCC1CCC(CC)C1 | C1=NCCN1 | 122.127 | 34.1227 | -0.8112 | 3 | 1 |
73,798 | 2.2759 | 1.45233 | 1.11877 | 1.7133 | 89.2 | -0.2188 | 0.0304 | 0.2493 | 1,244.917 | 0.202739 | -388.322374 | -388.311754 | -388.310809 | -388.357571 | 39.243 | CC1=C(C)C(C)(C)OC1 | CC1=C(C)C(C)(C)OC1 | true | CC1CCC(C)(C)C1C | C1=CCOC1 | 126.199 | 38.405 | 2.1316 | 1 | 0 |
93,135 | 2.21538 | 1.91314 | 1.36421 | 2.0891 | 78.64 | -0.2339 | 0.0235 | 0.2575 | 1,024.6991 | 0.172582 | -403.136397 | -403.128349 | -403.127405 | -403.168622 | 31.784 | CC1CN=COC2CC12 | CC1CN=COC2CC12 | true | CC1CCCCC2CC12 | C1=NCCC2CC2O1 | 125.171 | 35.503 | 1.0695 | 2 | 0 |
42,807 | 2.81093 | 1.49286 | 1.23502 | 4.6297 | 69.51 | -0.2601 | -0.0242 | 0.236 | 1,010.329 | 0.114879 | -416.803787 | -416.796679 | -416.795734 | -416.835641 | 27.12 | O=C1C2CC(C#N)C1N2 | N#CC1CC2NC1C2=O | false | CCC1CC2CC1C2C | O=C1C2CCC1N2 | 122.127 | 29.4387 | -0.56062 | 3 | 1 |
64,870 | 3.47067 | 0.955 | 0.85158 | 3.7562 | 74.07 | -0.2554 | -0.0434 | 0.212 | 1,348.4617 | 0.134565 | -418.00639 | -417.997364 | -417.99642 | -418.040691 | 32.615 | CC1(CC(N1)C=O)C#N | CC1(C#N)CC(C=O)N1 | false | CCC1CC(C)(CC)C1 | C1CNC1 | 124.143 | 31.6227 | -0.17052 | 3 | 1 |
37,413 | 3.61094 | 1.83908 | 1.70102 | 3.1765 | 72.93 | -0.2256 | 0.0792 | 0.3048 | 854.0918 | 0.151981 | -401.890554 | -401.884858 | -401.883913 | -401.920239 | 25.265 | C1C2CC3C4OC4C2N13 | C1C2CN3C1C1OC1C23 | false | C1C2CC3C1C1CC1C23 | C1C2CN3C1C1OC1C23 | 123.155 | 31.05 | -0.1599 | 2 | 0 |
71,415 | 4.47693 | 1.14849 | 1.04514 | 1.016 | 86.07 | -0.2434 | 0.055 | 0.2984 | 1,196.0128 | 0.158667 | -348.674118 | -348.666034 | -348.66509 | -348.706305 | 32.343 | CC12CC3C1C2C3C#C | C#CC1C2CC3(C)C1C23 | false | CCC1C2CC3(C)C1C23 | C1C2CC3C1C23 | 118.179 | 35.517 | 1.5216 | 0 | 0 |
117,777 | 2.13924 | 1.02878 | 0.92786 | 2.0023 | 80.98 | -0.2625 | 0.0247 | 0.2871 | 1,437.1458 | 0.178529 | -424.188802 | -424.177642 | -424.176698 | -424.225127 | 40.545 | CCCC(O)(CO)C#C | C#CC(O)(CO)CCC | false | CCCC(C)(CC)CC | 128.171 | 35.7766 | 0.1431 | 2 | 2 | |
30,898 | 3.29949 | 1.18512 | 0.89459 | 2.899 | 70.22 | -0.1762 | 0.0335 | 0.2097 | 1,242.2721 | 0.124675 | -475.038587 | -475.02991 | -475.028965 | -475.07186 | 32.458 | NC1=CC(O)=C(CO)O1 | Nc1cc(O)c(CO)o1 | false | CCC1CC(C)CC1C | c1ccoc1 | 129.115 | 30.708 | 0.0597 | 4 | 3 |
67,750 | 3.1587 | 2.08216 | 1.48171 | 2.7839 | 72.34 | -0.2286 | -0.0093 | 0.2193 | 867.6349 | 0.124333 | -400.602569 | -400.596045 | -400.5951 | -400.63291 | 27.601 | OC12C=CC34CN(C13)C24 | OC12C=CC34CN(C13)C24 | true | CC12CCC34CC(C13)C24 | C1=CC23CN4C2C1C43 | 121.139 | 30.8048 | -0.6463 | 2 | 1 |
30,202 | 2.67415 | 1.75067 | 1.17927 | 3.7783 | 75.93 | -0.1887 | 0.0257 | 0.2144 | 1,042.4938 | 0.137018 | -417.997473 | -417.989694 | -417.98875 | -418.029956 | 29.831 | CC1CC2=COC(=N)N12 | CC1Cc2coc(=N)n21 | false | CC1CCC2CC(C)C12 | N=c1occ2n1CC2 | 124.143 | 30.9677 | 0.67767 | 3 | 1 |
103,293 | 2.28478 | 1.53737 | 1.38601 | 2.8945 | 78.29 | -0.2511 | 0.0657 | 0.3167 | 1,079.3111 | 0.182337 | -424.167174 | -424.158226 | -424.157282 | -424.200178 | 35.573 | CC1(CO)C2CC1(O)C2 | CC1(CO)C2CC1(O)C2 | true | CCC1(C)C2CC1(C)C2 | C1C2CC1C2 | 128.171 | 32.8666 | 0.1397 | 2 | 2 |
8,426 | 3.56584 | 1.68687 | 1.66296 | 1.5412 | 76.91 | -0.2224 | 0.0809 | 0.3032 | 929.5746 | 0.189828 | -329.115259 | -329.107379 | -329.106435 | -329.146813 | 31.52 | CC1(C)CC2CN2C1 | CC1(C)CC2CN2C1 | true | CC1(C)CC2CC2C1 | C1CC2CN2C1 | 111.188 | 33.759 | 1.1005 | 1 | 0 |
113,819 | 3.7769 | 0.8739 | 0.77483 | 3.1142 | 84.06 | -0.2226 | 0.0813 | 0.3039 | 1,547.305 | 0.192977 | -404.298219 | -404.288551 | -404.287606 | -404.333347 | 36.335 | CCC1CN1C1CC1O | CCC1CN1C1CC1O | true | CCC1CC1C1CC1C | C1CC1N1CC1 | 127.187 | 35.1968 | 0.2138 | 2 | 1 |
85,582 | 2.88796 | 1.47603 | 1.02092 | 1.7091 | 67.1 | -0.2537 | -0.0466 | 0.207 | 1,118.5573 | 0.123505 | -475.051955 | -475.043663 | -475.042719 | -475.085441 | 30.282 | CC1OC(=N)OCC1=O | CC1OC(=N)OCC1=O | true | CC1CCC(C)C(C)C1 | N=C1OCC(=O)CO1 | 129.115 | 29.2327 | -0.07443 | 4 | 1 |
110,776 | 2.71398 | 1.37083 | 1.18144 | 4.6729 | 71 | -0.249 | 0.0478 | 0.2968 | 1,119.6923 | 0.148661 | -439.120469 | -439.11225 | -439.111306 | -439.153942 | 30.838 | CCC1C2NC(=O)OC12 | CCC1C2NC(=O)OC12 | true | CCC1C2CC(C)CC12 | O=C1NC2CC2O1 | 127.143 | 30.9737 | 0.5032 | 2 | 1 |
98,226 | 2.73167 | 1.17592 | 0.84079 | 2.7308 | 75.46 | -0.2484 | -0.0089 | 0.2395 | 1,358.1438 | 0.158146 | -456.373928 | -456.363827 | -456.362883 | -456.409844 | 36.065 | CN(C(C)=O)C(=N)CO | CC(=O)N(C)C(=N)CO | false | CCC(C)C(C)C(C)C | 130.147 | 33.2565 | -0.56573 | 3 | 2 | |
45,316 | 2.82933 | 1.73242 | 1.35961 | 3.2455 | 70.24 | -0.2374 | 0.0113 | 0.2487 | 954.2516 | 0.126961 | -434.060924 | -434.053606 | -434.052662 | -434.093113 | 27.748 | N=C1NC2CN=COC12 | N=C1NC2CN=COC12 | true | CC1CC2CCCCC12 | N=C1NC2CN=COC12 | 125.131 | 32.8824 | -0.63743 | 3 | 2 |
87,041 | 2.38994 | 1.34999 | 1.00174 | 4.1406 | 83.81 | -0.2702 | 0.0383 | 0.3086 | 1,256.5863 | 0.170508 | -366.008036 | -365.998793 | -365.997849 | -366.042309 | 34.606 | CC1CC1(C#N)C1CC1 | CC1CC1(C#N)C1CC1 | true | CCC1(C2CC2)CC1C | C1CC1C1CC1 | 121.183 | 34.551 | 1.94618 | 1 | 0 |
115,748 | 3.63932 | 0.85762 | 0.737 | 2.3807 | 85.13 | -0.2424 | 0.0538 | 0.2963 | 1,580.8104 | 0.180401 | -387.0407 | -387.030603 | -387.029659 | -387.077093 | 36.229 | CCC1COC1CC#C | C#CCC1OCC1CC | false | CCCC1CCC1CC | C1COC1 | 124.183 | 36.971 | 1.4347 | 1 | 0 |
42,635 | 2.78342 | 1.76035 | 1.29813 | 4.1408 | 73.04 | -0.2308 | -0.0073 | 0.2235 | 951.9922 | 0.100252 | -399.451226 | -399.444086 | -399.443142 | -399.482718 | 28.066 | O=C1C2C3NC1(C#C)C23 | C#CC12NC3C(C1=O)C32 | false | CCC12CC3C(C1C)C32 | O=C1C2NC3C1C23 | 119.123 | 30.4747 | -0.8411 | 2 | 1 |
57,370 | 2.13494 | 1.575 | 1.22236 | 1.3603 | 77.11 | -0.2606 | 0.0176 | 0.2782 | 1,114.8532 | 0.154879 | -422.97612 | -422.966246 | -422.965302 | -423.010063 | 37.75 | CC(C)(O)C1(CO1)C#C | C#CC1(C(C)(C)O)CO1 | false | CCC1(C(C)(C)C)CC1 | C1CO1 | 126.155 | 33.8138 | 0.1595 | 2 | 1 |
114,336 | 3.01841 | 0.99942 | 0.97845 | 0.1273 | 92.04 | -0.2537 | 0.0762 | 0.3299 | 1,424.919 | 0.230166 | -352.36566 | -352.356101 | -352.355157 | -352.400245 | 36.994 | CCC1CC2C(C)C2C1 | CCC1CC2C(C)C2C1 | true | CCC1CC2C(C)C2C1 | C1CC2CC2C1 | 124.227 | 39.159 | 2.6885 | 0 | 0 |
78,465 | 3.37806 | 1.44584 | 1.42446 | 1.3054 | 77.97 | -0.2352 | 0.0166 | 0.2518 | 997.237 | 0.162017 | -385.862094 | -385.855267 | -385.854323 | -385.892784 | 29.331 | OC1C2C1C1CC2C=C1 | OC1C2C3C=CC(C3)C12 | false | CC1C2C3CCC(C3)C12 | C1=CC2CC1C1CC21 | 122.167 | 33.7238 | 0.7992 | 1 | 1 |
9,957 | 3.21451 | 1.48654 | 1.3361 | 3.086 | 63.94 | -0.242 | 0.0502 | 0.2922 | 1,005.0652 | 0.151729 | -422.050851 | -422.0417 | -422.040756 | -422.084261 | 33.628 | CC1C(O)C1(O)CO | CC1C(O)C1(O)CO | true | CCC1(C)C(C)C1C | C1CC1 | 118.132 | 27.2064 | -1.2796 | 3 | 3 |
2,252 | 3.82335 | 3.15146 | 2.06423 | 2.1085 | 58.4 | -0.2437 | -0.0201 | 0.2236 | 649.5821 | 0.112905 | -324.554067 | -324.547542 | -324.546597 | -324.584366 | 24.025 | CC12CN1CC2=O | CC12CN1CC2=O | true | CC1CC2CC12C | O=C1CN2CC12 | 97.117 | 24.985 | -0.3566 | 2 | 0 |
61,094 | 3.77205 | 0.77173 | 0.66151 | 3.8136 | 75.59 | -0.2737 | -0.0301 | 0.2436 | 1,619.0965 | 0.120421 | -437.870033 | -437.860196 | -437.859252 | -437.905804 | 33.839 | CC(N=COC=O)C#C | C#CC(C)N=COC=O | false | CCCCCC(C)CC | 125.127 | 33.936 | 0.2094 | 3 | 0 | |
108,095 | 2.63638 | 1.51069 | 1.26601 | 1.83 | 79.49 | -0.2138 | 0.088 | 0.3018 | 1,105.2449 | 0.170275 | -403.063063 | -403.054359 | -403.053414 | -403.09634 | 32.873 | COC12CN3CC1C23C | COC12CN3CC1C32C | false | CCC12CC3CC1C32C | C1C2C3CN1C23 | 125.171 | 33.208 | 0.0893 | 2 | 0 |
85,985 | 3.92722 | 1.04438 | 1.01975 | 3.6658 | 75.34 | -0.2334 | 0.0593 | 0.2927 | 1,246.6971 | 0.171132 | -440.239774 | -440.231127 | -440.230183 | -440.272862 | 34.12 | OC1CC(O)(C1)C1CN1 | OC1CC(O)(C2CN2)C1 | false | CC1CC(C)(C2CC2)C1 | C1CC(C2CN2)C1 | 129.159 | 31.9813 | -1.156 | 3 | 3 |
109,175 | 3.77755 | 0.93322 | 0.82229 | 1.1412 | 89.24 | -0.233 | 0.0279 | 0.2609 | 1,517.8427 | 0.205705 | -388.313216 | -388.303576 | -388.302632 | -388.347797 | 36.399 | CCC1=CCC(C)OC1 | CCC1=CCC(C)OC1 | true | CCC1CCC(C)CC1 | C1=CCOCC1 | 126.199 | 38.405 | 2.1316 | 1 | 0 |
8,267 | 6.02593 | 0.82554 | 0.82259 | 0.1461 | 85.6 | -0.236 | 0.0592 | 0.2953 | 1,507.275 | 0.175859 | -311.845635 | -311.836267 | -311.835322 | -311.881483 | 33.225 | CC#CC1CC(C)C1 | CC#CC1CC(C)C1 | true | CCCC1CC(C)C1 | C1CCC1 | 108.184 | 35.338 | 2.0558 | 0 | 0 |
30,893 | 2.32352 | 1.30576 | 0.87777 | 2.2913 | 73.78 | -0.1695 | 0.0499 | 0.2195 | 1,281.923 | 0.136078 | -455.163792 | -455.154266 | -455.153321 | -455.198238 | 34.996 | NC1=C(CO)NC(O)=C1 | Nc1cc(O)[nH]c1CO | false | CCC1CC(C)CC1C | c1cc[nH]c1 | 128.131 | 32.7927 | -0.2052 | 3 | 4 |
79,079 | 2.74446 | 1.73975 | 1.47497 | 0.53 | 84.16 | -0.2013 | 0.0118 | 0.2131 | 1,003.6646 | 0.171393 | -365.972018 | -365.964092 | -365.963148 | -366.003779 | 32.049 | CN1C2C3C=CC1C23C | CN1C2C=CC3C1C32C | false | CC1C2CCC3C1C23C | C1=CC2C3NC1C23 | 121.183 | 36.076 | 0.8749 | 1 | 0 |
52,570 | 4.00476 | 0.6426 | 0.55756 | 4.0706 | 79.13 | -0.2501 | -0.0649 | 0.1852 | 1,905.2243 | 0.121229 | -437.904477 | -437.894139 | -437.893195 | -437.943922 | 33.549 | CC#CC(=O)CNC=O | CC#CC(=O)CNC=O | true | CCCCC(C)CCC | 125.127 | 32.5237 | -0.6752 | 2 | 1 | |
83,983 | 2.32166 | 1.84901 | 1.33762 | 3.3262 | 67.16 | -0.2315 | -0.0358 | 0.1957 | 982.5472 | 0.136542 | -458.965714 | -458.957924 | -458.95698 | -458.998474 | 29.363 | OC1C2OCCC2C1=O | O=C1C(O)C2OCCC12 | false | CC1C(C)C2CCCC12 | O=C1CC2OCCC12 | 128.127 | 28.8608 | -0.6649 | 3 | 1 |
53,913 | 2.35657 | 1.39342 | 1.06325 | 3.8188 | 68.96 | -0.2675 | -0.0077 | 0.2598 | 1,141.6459 | 0.124781 | -434.078653 | -434.069692 | -434.068748 | -434.113109 | 32.059 | NC(=O)C(C#N)C1CN1 | N#CC(C(N)=O)C1CN1 | false | CCC(C(C)C)C1CC1 | C1CN1 | 125.131 | 30.0881 | -1.41672 | 3 | 2 |
120,919 | 3.1303 | 0.98202 | 0.88456 | 1.2145 | 79.34 | -0.2347 | 0.0717 | 0.3064 | 1,423.5272 | 0.181187 | -424.165795 | -424.156366 | -424.155422 | -424.20068 | 34.472 | COCC1OC2C(C)C12 | COCC1OC2C(C)C12 | true | CCCC1CC2C(C)C12 | C1OC2CC12 | 128.171 | 33.191 | 0.6661 | 2 | 0 |
72,432 | 2.5883 | 1.9573 | 1.67637 | 2.6987 | 73.16 | -0.2397 | 0.0799 | 0.3196 | 913.8643 | 0.160812 | -423.007395 | -423.000423 | -422.999479 | -423.038184 | 29.376 | CC12CC(CO1)C1OC21 | CC12CC(CO1)C1OC12 | false | CC12CCC(C1)C1CC12 | C1OC2CC1C1OC21 | 126.155 | 31.125 | 0.5626 | 2 | 0 |
30,145 | 3.92004 | 1.12597 | 1.05222 | 1.4648 | 75.25 | -0.219 | -0.0027 | 0.2163 | 1,173.3822 | 0.137318 | -418.002111 | -417.994321 | -417.993377 | -418.034905 | 29.051 | CN1CC1C1=COC=N1 | CN1CC1c1cocn1 | false | CC1CC1C1CCCC1 | c1nc(C2CN2)co1 | 124.143 | 31.874 | 0.6611 | 3 | 0 |
82,947 | 2.21873 | 1.80501 | 1.54024 | 1.7474 | 78.19 | -0.2128 | 0.0706 | 0.2833 | 1,010.3923 | 0.170509 | -403.104038 | -403.095653 | -403.094709 | -403.136508 | 32.727 | CN1C2CC3OC3C12C | CN1C2CC3OC3C21C | false | CC1C2CC3CC3C12C | C1C2NC2C2OC12 | 125.171 | 33.234 | 0.2302 | 2 | 0 |
55,927 | 3.80729 | 1.05397 | 1.00394 | 1.5598 | 72.48 | -0.2345 | 0.0197 | 0.2542 | 1,254.8172 | 0.146834 | -439.073677 | -439.064965 | -439.064021 | -439.108377 | 31.401 | CC(=O)OC1CC2NC12 | CC(=O)OC1CC2NC21 | false | CC(C)CC1CC2CC12 | C1CC2NC12 | 127.143 | 30.8827 | -0.3378 | 3 | 1 |
90,536 | 4.50902 | 1.00884 | 0.92669 | 1.8689 | 81.8 | -0.2474 | 0.0473 | 0.2947 | 1,283.651 | 0.158581 | -385.824728 | -385.81614 | -385.815195 | -385.858208 | 33.231 | OC1CC2C(CC12)C#C | C#CC1CC2C(O)CC12 | false | CCC1CC2C(C)CC12 | C1CC2CCC12 | 122.167 | 34.5438 | 0.6365 | 1 | 1 |
16,584 | 3.13227 | 1.80816 | 1.48108 | 3.2223 | 72.54 | -0.234 | -0.0076 | 0.2263 | 937.3896 | 0.153059 | -347.802642 | -347.794621 | -347.793677 | -347.83481 | 30.088 | CC1C2C1C(=O)C2C | CC1C(=O)C2C(C)C12 | false | CC1C(C)C2C(C)C12 | O=C1CC2CC12 | 110.156 | 30.315 | 1.0873 | 1 | 0 |
51,399 | 5.83929 | 0.88464 | 0.85582 | 3.1124 | 65.65 | -0.2686 | -0.0332 | 0.2353 | 1,300.3971 | 0.098809 | -473.737095 | -473.729196 | -473.728251 | -473.770868 | 27.944 | N=COC1C2OC1C2=O | N=COC1C2OC1C2=O | true | CCCC1C2CC1C2C | O=C1C2CC1O2 | 127.099 | 27.3247 | -0.67123 | 4 | 1 |
126,291 | 3.43835 | 1.15676 | 0.92207 | 3.4865 | 75.93 | -0.2464 | -0.0639 | 0.1825 | 1,250.5903 | 0.123909 | -437.890273 | -437.882122 | -437.881177 | -437.923653 | 29.797 | CCC1=CC(=O)C=NO1 | CCc1cc(=O)cno1 | false | CCC1CCCC(C)C1 | O=c1cconc1 | 125.127 | 32.151 | 0.5972 | 3 | 0 |
79,078 | 2.91986 | 1.69198 | 1.46851 | 2.0635 | 78.24 | -0.2401 | -0.0038 | 0.2363 | 990.47 | 0.16007 | -382.040104 | -382.032288 | -382.031344 | -382.071924 | 30.877 | CC1C2N3C=NC1C23C | CC1C2N=CN3C1C23C | false | CC1C2CCC3C1C23C | C1=NC2CC3C2N13 | 122.171 | 35.476 | 0.4895 | 2 | 0 |
3,503 | 6.54334 | 2.22575 | 2.08332 | 3.4696 | 58.59 | -0.2402 | -0.0358 | 0.2044 | 650.4818 | 0.114175 | -324.491475 | -324.485684 | -324.484739 | -324.521158 | 21.662 | O=CC1C2CN1C2 | O=CC1C2CN1C2 | true | CCC1C2CC1C2 | C1C2CN1C2 | 97.117 | 24.915 | -0.5007 | 2 | 0 |
120,954 | 4.20762 | 0.94645 | 0.91031 | 1.2078 | 79.17 | -0.2385 | 0.0838 | 0.3223 | 1,386.8062 | 0.183334 | -424.19029 | -424.181856 | -424.180912 | -424.224017 | 32.019 | COCC1OC2CC1C2 | COCC1OC2CC1C2 | true | CCCC1CC2CC1C2 | C1OC2CC1C2 | 128.171 | 33.261 | 0.8102 | 2 | 0 |
66,932 | 2.22951 | 1.95438 | 1.49105 | 2.6347 | 77.9 | -0.2351 | 0.0711 | 0.3062 | 998.4372 | 0.169847 | -403.097041 | -403.088376 | -403.087432 | -403.129451 | 34.147 | CC12C3CC(N13)C2(C)O | CC1(O)C2CC3N2C31C | false | CC1(C)C2CC3C2C31C | C1C2CC3C1N23 | 125.171 | 33.0608 | -0.0338 | 2 | 1 |
76,185 | 2.0188 | 1.53187 | 1.27504 | 3.3784 | 74.13 | -0.2411 | -0.0325 | 0.2086 | 1,112.0282 | 0.155311 | -460.162381 | -460.152435 | -460.151491 | -460.196306 | 37.226 | CC1(O)C(O)C1(C)C=O | CC1(O)C(O)C1(C)C=O | true | CCC1(C)C(C)C1(C)C | C1CC1 | 130.143 | 30.8016 | -0.6829 | 3 | 2 |
130,891 | 5.82028 | 1.06295 | 0.90922 | 6.3478 | 77.67 | -0.2421 | -0.0426 | 0.1995 | 1,217.1638 | 0.114435 | -416.801647 | -416.794424 | -416.79348 | -416.833704 | 26.499 | O=CC1=NN2CCC2=C1 | O=Cc1cc2n(n1)CC2 | false | CCC1CC2CCC2C1 | c1cc2n(n1)CC2 | 122.127 | 31.3185 | 0.2517 | 3 | 0 |
132,392 | 2.02055 | 1.95097 | 0.99257 | 4.0142 | 55.26 | -0.2753 | -0.0305 | 0.2449 | 1,026.7388 | 0.066804 | -534.201548 | -534.194634 | -534.19369 | -534.233185 | 25.231 | NC1=NC(F)=NC(F)=N1 | Nc1nc(F)nc(F)n1 | false | CC1CC(C)CC(C)C1 | c1ncncn1 | 132.073 | 24.1554 | -0.268 | 4 | 1 |
126,463 | 5.28045 | 0.86388 | 0.78133 | 4.9398 | 76.1 | -0.2718 | -0.0808 | 0.191 | 1,441.2981 | 0.123466 | -437.897008 | -437.888536 | -437.887592 | -437.931094 | 29.866 | CCC1=NOC(C=O)=C1 | CCc1cc(C=O)on1 | false | CCC1CCC(CC)C1 | c1cnoc1 | 125.127 | 31.2685 | 1.0495 | 3 | 0 |
17,006 | 3.7276 | 2.1504 | 1.86151 | 1.4214 | 74.15 | -0.2238 | 0.079 | 0.3027 | 809.7822 | 0.168798 | -327.893105 | -327.886614 | -327.885669 | -327.923214 | 27.087 | C1CC23CCCC12N3 | C1CC23CCC2(C1)N3 | false | C1CC23CCC2(C1)C3 | C1CC23CCC2(C1)N3 | 109.172 | 31.6827 | 1.0449 | 1 | 1 |
34,303 | 3.27461 | 1.42367 | 1.27384 | 3.4407 | 75.06 | -0.261 | 0.028 | 0.289 | 1,026.9104 | 0.150904 | -401.97933 | -401.972126 | -401.971182 | -402.010851 | 28.728 | N#CC12CCC(C1)OC2 | N#CC12CCC(C1)OC2 | true | CCC12CCC(CC1)C2 | C1CC2CC1CO2 | 123.155 | 31.637 | 1.07908 | 2 | 0 |
85,395 | 1.954 | 1.77668 | 0.96088 | 3.0971 | 71.12 | -0.2401 | -0.0277 | 0.2125 | 1,181.4484 | 0.137111 | -455.209979 | -455.201817 | -455.200873 | -455.242902 | 30.411 | CN1CC(=O)NC(=O)C1 | CN1CC(=O)NC(=O)C1 | true | CC1CC(C)CC(C)C1 | O=C1CNCC(=O)N1 | 128.131 | 30.6467 | -1.4254 | 3 | 1 |
108,880 | 3.44807 | 0.88801 | 0.80313 | 1.136 | 92.04 | -0.2339 | 0.0232 | 0.2571 | 1,524.227 | 0.181869 | -349.94432 | -349.934787 | -349.933843 | -349.979078 | 35.731 | CCC1=CC(CC1)C#C | C#CC1C=C(CC)CC1 | false | CCC1CCC(CC)C1 | C1=CCCC1 | 120.195 | 39.931 | 2.366 | 0 | 0 |
79,987 | 2.0866 | 1.66419 | 1.53485 | 1.2199 | 83.14 | -0.2233 | 0.0165 | 0.2397 | 1,056.8125 | 0.181786 | -387.064162 | -387.055314 | -387.05437 | -387.096698 | 35.309 | CC1C2C=CC1(C)C2O | CC1C2C=CC1(C)C2O | true | CC1C2CCC1(C)C2C | C1=CC2CC1C2 | 124.183 | 35.9078 | 1.1893 | 1 | 1 |
74,825 | 3.60416 | 1.31485 | 1.09132 | 1.2014 | 74.16 | -0.2249 | 0.0223 | 0.2472 | 1,090.0413 | 0.112546 | -416.776672 | -416.768917 | -416.767973 | -416.808582 | 30.599 | NC1=NC2CC2(O1)C#C | C#CC12CC1N=C(N)O2 | false | CCC12CC(C)CC1C2 | C1=NC2CC2O1 | 122.127 | 32.6764 | -0.5244 | 3 | 1 |
28,457 | 3.11473 | 1.38945 | 0.97292 | 3.3107 | 83.59 | -0.2268 | -0.011 | 0.2158 | 1,213.858 | 0.148682 | -398.214609 | -398.205723 | -398.204779 | -398.248421 | 33.019 | CC1=NC=C(C)C(N)=N1 | Cc1ncc(C)c(N)n1 | false | CC1CCC(C)C(C)C1 | c1cncnc1 | 123.159 | 35.9184 | 0.67564 | 3 | 1 |
105,440 | 2.36729 | 1.42102 | 1.16618 | 3.212 | 76.55 | -0.2591 | 0.0075 | 0.2666 | 1,121.1026 | 0.1483 | -401.972748 | -401.964187 | -401.963243 | -402.005994 | 32.213 | OCC1(CC=CC1)C#N | N#CC1(CO)CC=CC1 | false | CCC1(CC)CCCC1 | C1=CCCC1 | 123.155 | 33.5058 | 0.83868 | 2 | 1 |
82,088 | 2.44527 | 1.71736 | 1.20448 | 6.4794 | 67.44 | -0.2517 | 0.0139 | 0.2656 | 1,027.2647 | 0.137478 | -455.120705 | -455.112824 | -455.11188 | -455.153474 | 30.12 | [NH3+]C1C2CN2C1C([O-])=O | [NH3+]C1C2CN2C1C(=O)[O-] | false | CC(C)C1C(C)C2CC21 | C1CN2CC12 | 128.131 | 25.9651 | -3.5868 | 3 | 1 |
67,243 | 3.00775 | 1.55756 | 1.29742 | 1.755 | 79.71 | -0.2399 | 0.0978 | 0.3377 | 1,046.1424 | 0.159284 | -385.818223 | -385.810603 | -385.809659 | -385.849974 | 30.617 | CC12C3CC1C1(CO1)C23 | CC12C3CC1C1(CO1)C32 | false | CC12C3CC1C1(CC1)C32 | C1C2C3C1C1(CO1)C23 | 122.167 | 31.877 | 1.0412 | 1 | 0 |
77,755 | 2.08272 | 1.54491 | 1.44985 | 1.6757 | 73.5 | -0.2248 | -0.0263 | 0.1985 | 1,055.6863 | 0.1448 | -439.049458 | -439.040081 | -439.039136 | -439.083274 | 34.273 | CN1C2C(=O)C(O)C12C | CN1C2C(=O)C(O)C21C | false | CC1C(C)C2(C)C(C)C12 | O=C1CC2NC12 | 127.143 | 30.9698 | -0.9973 | 3 | 1 |
73,988 | 2.70231 | 1.88667 | 1.36486 | 1.9118 | 85.31 | -0.2164 | -0.004 | 0.2123 | 999.8805 | 0.172592 | -365.934861 | -365.927359 | -365.926415 | -365.966284 | 30.759 | CC1=C2CN3C(CC1)C23 | CC1=C2CN3C(CC1)C23 | true | CC1CCC2C3CC1C23 | C1=C2CN3C(CC1)C23 | 121.183 | 36.216 | 1.1631 | 1 | 0 |
92,191 | 2.71773 | 1.97114 | 1.76919 | 1.7371 | 65.05 | -0.2427 | 0.0477 | 0.2905 | 847.8142 | 0.13871 | -458.921466 | -458.915203 | -458.914258 | -458.951775 | 26.628 | OC1CC2OC3C2OC13 | OC1CC2OC3C1OC23 | false | CC1CC2CC3C1CC23 | C1CC2OC3C1OC23 | 128.127 | 27.9458 | -0.7142 | 3 | 1 |
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