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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
8,286 | 8.01131 | 0.90439 | 0.87902 | 3.3107 | 67.81 | -0.2291 | 0.0051 | 0.2342 | 1,304.2626 | 0.141012 | -400.990584 | -400.982325 | -400.981381 | -401.024221 | 28.881 | CN1CC(C1)OC=O | CN1CC(OC=O)C1 | false | CCCC1CC(C)C1 | C1CNC1 | 115.132 | 28.434 | -0.5266 | 3 | 0 |
45,333 | 2.48602 | 1.84125 | 1.14984 | 5.6506 | 75.58 | -0.248 | -0.0099 | 0.2381 | 1,043.9238 | 0.138351 | -418.04392 | -418.036593 | -418.035649 | -418.075953 | 28.379 | N=C1CCC2CC(=O)N12 | N=C1CCC2CC(=O)N12 | true | CC1CCC2CC(C)C12 | N=C1CCC2CC(=O)N12 | 124.143 | 32.2117 | 0.35837 | 2 | 1 |
131,661 | 3.05534 | 1.26719 | 0.90426 | 1.7173 | 67.3 | -0.2594 | -0.0793 | 0.1801 | 1,188.6674 | 0.101801 | -470.003802 | -469.996115 | -469.99517 | -470.036435 | 28.134 | OCC1=CC(=O)NN=N1 | O=c1cc(CO)nn[nH]1 | false | CCC1CCCC(C)C1 | O=c1ccnn[nH]1 | 127.103 | 28.5755 | -1.3428 | 4 | 2 |
105,505 | 2.01928 | 1.7826 | 1.18444 | 5.7029 | 67.63 | -0.2417 | 0.012 | 0.2537 | 1,085.75 | 0.148343 | -476.23597 | -476.227318 | -476.226374 | -476.269772 | 31.94 | [NH3+]CC1(CCO1)C([O-])=O | [NH3+]CC1(C(=O)[O-])CCO1 | false | CCC1(C(C)C)CCC1 | C1COC1 | 131.131 | 26.0621 | -2.8627 | 3 | 1 |
56,819 | 2.36911 | 1.26247 | 0.95298 | 2.8843 | 76.82 | -0.2369 | 0.0076 | 0.2445 | 1,270.3155 | 0.157096 | -419.176529 | -419.166352 | -419.165407 | -419.212079 | 36.135 | CC1C(C(O)C#N)N1C | CC1C(C(O)C#N)N1C | true | CCC(C)C1C(C)C1C | C1CN1 | 126.159 | 32.6328 | -0.42662 | 3 | 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 |
50,623 | 3.31258 | 1.24765 | 0.9369 | 2.8975 | 78.4 | -0.2271 | -0.0399 | 0.1871 | 1,206.9099 | 0.135573 | -421.829458 | -421.821416 | -421.820472 | -421.862689 | 29.931 | O=CC1OCC=CC=C1 | O=CC1C=CC=CCO1 | false | CCC1CCCCCC1 | C1=CCOCC=C1 | 124.139 | 34.084 | 0.6965 | 2 | 0 |
123,524 | 4.15976 | 1.73089 | 1.22229 | 0.6623 | 78.31 | -0.2257 | -0.0485 | 0.1773 | 928.6459 | 0.106151 | -395.78545 | -395.779686 | -395.778742 | -395.815482 | 23.326 | C1=NN2C=CN=CC2=C1 | c1cn2nccc2cn1 | false | C1CCC2CCCC2C1 | c1cn2nccc2cn1 | 119.127 | 32.987 | 0.7293 | 3 | 0 |
88,202 | 3.24931 | 1.17702 | 1.00133 | 1.6397 | 85.85 | -0.251 | 0.083 | 0.3339 | 1,300.4799 | 0.207076 | -388.308122 | -388.299292 | -388.298348 | -388.341281 | 34.841 | CC1OC11CCCCC1 | CC1OC12CCCCC2 | false | CC1CC12CCCCC2 | C1CCC2(CC1)CO2 | 126.199 | 36.363 | 2.108 | 1 | 0 |
65,085 | 3.15181 | 1.33677 | 1.18873 | 2.1829 | 78.31 | -0.2283 | 0.0761 | 0.3043 | 1,121.4405 | 0.170904 | -403.047695 | -403.039469 | -403.038525 | -403.080885 | 31.89 | CC1(CO1)C12CN(C1)C2 | CC1(C23CN(C2)C3)CO1 | false | CC1(C23CC(C2)C3)CC1 | C1OC1C12CN(C1)C2 | 125.171 | 33.23 | 0.0909 | 2 | 0 |
33,101 | 4.81095 | 0.78391 | 0.70599 | 4.4091 | 75.53 | -0.2348 | -0.0114 | 0.2233 | 1,586.8563 | 0.147606 | -439.117313 | -439.108502 | -439.107558 | -439.15159 | 31.867 | C[NH2+]CC1=COC([O-])=C1 | C[NH2+]Cc1coc([O-])c1 | false | CCCC1CCC(C)C1 | c1ccoc1 | 127.143 | 29.7074 | -0.9536 | 2 | 1 |
51,449 | 3.05016 | 1.18546 | 0.97393 | 5.0456 | 68.64 | -0.2375 | -0.0337 | 0.2038 | 1,183.5488 | 0.112715 | -453.930203 | -453.922243 | -453.921299 | -453.963694 | 28.783 | O=CNC1C2NC2C1=O | O=CNC1C(=O)C2NC12 | false | CCCC1C(C)C2CC12 | O=C1CC2NC12 | 126.115 | 28.7064 | -1.9759 | 3 | 2 |
40,223 | 2.15172 | 1.99829 | 1.28762 | 1.1611 | 78.53 | -0.2245 | 0.0755 | 0.3 | 1,045.5107 | 0.171989 | -403.109079 | -403.101054 | -403.10011 | -403.141737 | 31.799 | C1CC11OCCC11CN1 | C1CC2(CN2)C2(CC2)O1 | false | C1CC2(CC2)C2(C1)CC2 | C1CC2(CN2)C2(CC2)O1 | 125.171 | 33.2677 | 0.2813 | 2 | 1 |
34,833 | 3.53656 | 1.16879 | 0.97944 | 3.9252 | 80.77 | -0.271 | 0.0155 | 0.2865 | 1,182.3257 | 0.124624 | -363.540378 | -363.532725 | -363.53178 | -363.572553 | 29.663 | C#CC1C2CC1C2C#N | C#CC1C2CC1C2C#N | true | CCC1C2CC1C2CC | C1C2CC1C2 | 117.151 | 33.023 | 1.02528 | 1 | 0 |
67,251 | 3.04849 | 1.53317 | 1.28647 | 1.3053 | 79.66 | -0.2296 | 0.0747 | 0.3043 | 1,042.7358 | 0.159661 | -385.812245 | -385.804745 | -385.803801 | -385.843717 | 31.058 | OC12C3CC1C1(CC1)C23 | OC12C3CC1C1(CC1)C32 | false | CC12C3CC1C1(CC1)C32 | C1C2C3C1C1(CC1)C23 | 122.167 | 31.7038 | 0.7772 | 1 | 1 |
99,489 | 2.49396 | 1.11746 | 0.80526 | 1.3118 | 74.4 | -0.2528 | 0.0135 | 0.2663 | 1,413.2142 | 0.147228 | -435.305611 | -435.295137 | -435.294193 | -435.342396 | 35.675 | CNC(=O)C(CN)C#N | CNC(=O)C(C#N)CN | false | CCC(C)C(CC)CC | 127.147 | 32.2241 | -1.16912 | 3 | 2 | |
79,782 | 3.01826 | 2.13202 | 1.86767 | 1.8508 | 64.9 | -0.2348 | 0.0213 | 0.2561 | 791.1727 | 0.127306 | -437.78449 | -437.778794 | -437.77785 | -437.814266 | 24.622 | OC1C2C3OC4C1N2C34 | OC1C2C3OC4C1N2C34 | true | CC1C2C3CC4C1C2C34 | C1C2C3OC4C1N2C34 | 125.127 | 27.8708 | -1.4367 | 3 | 1 |
132,690 | 3.22409 | 1.3958 | 0.97409 | 1.4614 | 57.17 | -0.2511 | -0.0578 | 0.1933 | 1,035.9349 | 0.065593 | -537.990144 | -537.983541 | -537.982596 | -538.021404 | 24.951 | OC1=NC(F)=CN=C1F | Oc1nc(F)cnc1F | false | CC1CCC(C)C(C)C1 | c1cnccn1 | 132.069 | 23.6128 | 0.4604 | 3 | 1 |
129,508 | 2.91715 | 1.65916 | 1.05775 | 3.3992 | 63.21 | -0.2354 | -0.0429 | 0.1926 | 1,025.1889 | 0.089605 | -482.243651 | -482.235373 | -482.234428 | -482.277325 | 29.197 | NC(=O)N1N=NNC1=N | N=c1[nH]nnn1C(N)=O | false | CC(C)C1CCCC1C | N=c1[nH]nn[nH]1 | 128.095 | 25.2088 | -1.98753 | 5 | 3 |
70,277 | 2.73741 | 1.41092 | 1.25801 | 2.9971 | 75.09 | -0.2338 | -0.0238 | 0.2101 | 1,090.5475 | 0.158169 | -423.02342 | -423.014942 | -423.013998 | -423.056724 | 32.025 | CC12CC1OC(C2)C=O | CC12CC(C=O)OC1C2 | false | CCC1CC2CC2(C)C1 | C1CC2CC2O1 | 126.155 | 32.066 | 0.7528 | 2 | 0 |
53,927 | 1.84954 | 1.61931 | 1.24716 | 2.9203 | 74.27 | -0.2362 | -0.0085 | 0.2277 | 1,087.1518 | 0.108872 | -416.725925 | -416.716128 | -416.715183 | -416.760288 | 36.519 | NC(=N)C(O)(C#C)C#C | C#CC(O)(C#C)C(=N)N | false | CCC(C)(CC)C(C)C | 122.127 | 34.5299 | -1.08013 | 2 | 3 | |
32,597 | 2.6405 | 1.22547 | 0.90322 | 2.0066 | 83.44 | -0.1766 | 0.0483 | 0.2249 | 1,332.696 | 0.170109 | -403.187829 | -403.178004 | -403.17706 | -403.222706 | 36.038 | CCN1C=C(O)C=C1C | CCn1cc(O)cc1C | false | CCC1CC(C)CC1C | c1cc[nH]c1 | 125.171 | 36.5078 | 1.52202 | 2 | 1 |
15,399 | 3.87282 | 1.09336 | 0.92282 | 1.0846 | 67.63 | -0.2614 | 0.0196 | 0.281 | 1,228.4553 | 0.127804 | -383.673545 | -383.664778 | -383.663833 | -383.707549 | 30.984 | OCCC1OC1C#C | C#CC1OC1CCO | false | CCCC1CC1CC | C1CO1 | 112.128 | 29.1968 | -0.2306 | 2 | 1 |
105,495 | 2.00829 | 1.64239 | 1.16973 | 4.6995 | 67.39 | -0.2549 | 0.0049 | 0.2598 | 1,109.8855 | 0.147551 | -476.219802 | -476.210857 | -476.209913 | -476.254076 | 32.266 | C[NH2+]C1(COC1)C([O-])=O | C[NH2+]C1(C(=O)[O-])COC1 | false | CCC1(C(C)C)CCC1 | C1COC1 | 131.131 | 26.4064 | -3.3015 | 3 | 1 |
45,868 | 1.97011 | 1.75193 | 1.33258 | 3.509 | 73.79 | -0.2611 | -0.0423 | 0.2188 | 1,027.9225 | 0.125133 | -400.793844 | -400.785894 | -400.78495 | -400.826755 | 29.393 | O=C1CC=CCC1C#N | N#CC1CC=CCC1=O | false | CCC1CCCCC1C | O=C1CC=CCC1 | 121.139 | 32.484 | 1.04528 | 2 | 0 |
133,373 | 3.17048 | 1.40226 | 0.97316 | 3.9995 | 65.52 | -0.2178 | -0.0559 | 0.1619 | 1,086.4354 | 0.090408 | -494.069176 | -494.061826 | -494.060882 | -494.100923 | 28.18 | NC1=NNC(=O)C=C1F | Nc1n[nH]c(=O)cc1F | false | CC1CCC(C)C(C)C1 | O=c1cccn[nH]1 | 129.094 | 29.2281 | -0.5088 | 3 | 2 |
16,487 | 2.97866 | 2.57061 | 1.80902 | 2.169 | 63.13 | -0.2338 | 0.0756 | 0.3094 | 772.309 | 0.130517 | -383.675391 | -383.668619 | -383.667674 | -383.705947 | 26.831 | CC12C3OC(C13)C2O | CC12C(O)C3OC1C32 | false | CC1C2CC3C2C13C | C1C2OC3C1C23 | 112.128 | 26.2648 | -0.2356 | 2 | 1 |
115,565 | 2.93763 | 1.04063 | 0.97217 | 1.8193 | 72.02 | -0.2538 | -0.0331 | 0.2206 | 1,288.0477 | 0.15705 | -460.14592 | -460.136303 | -460.135359 | -460.18092 | 34.387 | CC1(COC1CO)C=O | CC1(C=O)COC1CO | false | CCC1CCC1(C)CC | C1COC1 | 130.143 | 30.9968 | -0.4173 | 3 | 1 |
82,307 | 2.21848 | 1.71225 | 1.33574 | 1.0899 | 76.95 | -0.2561 | 0.0741 | 0.3302 | 1,068.3883 | 0.181751 | -424.226843 | -424.217991 | -424.217047 | -424.259513 | 35.305 | CC1C2OC2CC1(C)O | CC1C2OC2CC1(C)O | true | CC1C2CC2CC1(C)C | C1CC2OC2C1 | 128.171 | 33.0658 | 0.5446 | 2 | 1 |
108,074 | 2.66577 | 1.61495 | 1.25246 | 3.0824 | 74.75 | -0.2362 | 0.0643 | 0.3005 | 1,048.8362 | 0.159493 | -422.965909 | -422.957772 | -422.956828 | -422.998424 | 32.322 | OCC12CC3CC1(O)C23 | OCC12CC3CC1(O)C32 | false | CCC12CC3CC1(C)C32 | C1C2CC3C1C23 | 126.155 | 30.6826 | -0.2504 | 2 | 2 |
36,105 | 3.77102 | 1.19537 | 1.06821 | 3.3332 | 69.58 | -0.2554 | 0.0296 | 0.285 | 1,120.1392 | 0.109426 | -420.487037 | -420.479257 | -420.478313 | -420.519811 | 29.713 | C#CCC12OC1C1OC21 | C#CCC12OC1C1OC12 | false | CCCC12CC1C1CC12 | O1C2C1C1OC21 | 122.123 | 29.715 | -0.0717 | 2 | 0 |
123,395 | 7.96141 | 0.81404 | 0.74193 | 0.6027 | 66.39 | -0.2629 | -0.0321 | 0.2308 | 1,406.1816 | 0.089354 | -448.857608 | -448.849787 | -448.848842 | -448.891083 | 27.389 | C#CCOC1=NNN=N1 | C#CCOc1nn[nH]n1 | false | CCCCC1CCCC1 | c1nn[nH]n1 | 124.103 | 28.5057 | -0.7883 | 4 | 1 |
54,741 | 2.79563 | 1.2876 | 1.23659 | 3.2248 | 70.09 | -0.2516 | -0.0408 | 0.2108 | 1,090.3685 | 0.12214 | -437.866166 | -437.857743 | -437.856798 | -437.900619 | 30.383 | CC(=O)C1C2N1CC2=O | CC(=O)C1C2C(=O)CN12 | false | CC(C)C1C2CC(C)C21 | O=C1CN2CC12 | 125.127 | 29.97 | -0.7891 | 3 | 0 |
61,648 | 3.77341 | 0.84853 | 0.74596 | 3.8498 | 81.88 | -0.2364 | 0.0293 | 0.2657 | 1,544.1685 | 0.181494 | -420.392836 | -420.38283 | -420.381886 | -420.428435 | 35.832 | CN(CC1CN1C)C=O | CN(C=O)CC1CN1C | false | CCC(C)CC1CC1C | C1CN1 | 128.175 | 35.112 | -0.6114 | 2 | 0 |
129,377 | 3.94551 | 1.327 | 0.99366 | 2.2097 | 72.83 | -0.2449 | -0.0775 | 0.1675 | 1,103.0729 | 0.103369 | -429.066391 | -429.058952 | -429.058007 | -429.098543 | 27.72 | NC(=N)C1=CN=CN=N1 | N=C(N)c1cncnn1 | false | CC(C)C1CCCCC1 | c1cnncn1 | 123.119 | 30.8431 | -0.84433 | 4 | 2 |
73,909 | 2.30111 | 1.46232 | 0.89957 | 6.0342 | 75.03 | -0.2031 | -0.0543 | 0.1488 | 1,202.5679 | 0.112609 | -454.007803 | -453.999406 | -453.998462 | -454.040831 | 31.191 | NC1=C(NC(=O)C1)C=O | NC1=C(C=O)NC(=O)C1 | false | CCC1CC(C)CC1C | O=C1CC=CN1 | 126.115 | 30.0371 | -1.1245 | 3 | 2 |
122,444 | 3.41363 | 0.72695 | 0.69537 | 0.7839 | 83.69 | -0.2336 | 0.0798 | 0.3134 | 1,774.9645 | 0.202318 | -425.407798 | -425.396856 | -425.395911 | -425.444379 | 39.83 | CCCOC1CC1(C)O | CCCOC1CC1(C)O | true | CCCCC1CC1(C)C | C1CC1 | 130.187 | 35.2718 | 0.9363 | 2 | 1 |
9,342 | 7.49614 | 0.70371 | 0.65627 | 3.0251 | 72.48 | -0.266 | -0.0231 | 0.2429 | 1,717.496 | 0.174361 | -386.167046 | -386.157054 | -386.15611 | -386.203497 | 34.39 | CCCCC(=O)CO | CCCCC(=O)CO | true | CCCCC(C)CC | 116.16 | 31.6178 | 0.738 | 2 | 1 | |
90,725 | 4.4415 | 1.16603 | 1.07275 | 1.0369 | 76.17 | -0.2318 | 0.0638 | 0.2955 | 1,187.8417 | 0.158246 | -422.970228 | -422.962143 | -422.961199 | -423.002859 | 31.408 | CC1OC2C1OC21CC1 | CC1OC2C1OC21CC1 | true | CC1CC2C1CC21CC1 | C1OC2C1OC21CC1 | 126.155 | 31.173 | 0.7051 | 2 | 0 |
104,714 | 2.2901 | 1.08939 | 0.88305 | 0.09 | 95.96 | -0.2716 | 0.0775 | 0.3492 | 1,526.2805 | 0.250842 | -353.564485 | -353.553541 | -353.552597 | -353.600169 | 41.636 | CCC1(CC)CC(C)C1 | CCC1(CC)CC(C)C1 | true | CCC1(CC)CC(C)C1 | C1CCC1 | 126.243 | 41.413 | 3.2227 | 0 | 0 |
61,719 | 3.91278 | 0.88384 | 0.77333 | 0.6802 | 76.06 | -0.2349 | -0.0139 | 0.221 | 1,430.2144 | 0.123581 | -434.068302 | -434.059049 | -434.058105 | -434.102748 | 33.565 | NC(NC=O)=NCC#C | C#CCN=C(N)NC=O | false | CCCCC(C)CCC | 125.131 | 34.5221 | -1.3197 | 2 | 2 | |
16,078 | 3.13215 | 1.67846 | 1.41641 | 2.5876 | 67.77 | -0.2453 | 0.0707 | 0.316 | 949.586 | 0.153639 | -384.899029 | -384.890899 | -384.889955 | -384.931432 | 30.621 | OCC12CCC1C2O | OCC12CCC1C2O | true | CCC12CCC1C2C | C1CC2CC12 | 114.144 | 28.2496 | -0.2504 | 2 | 2 |
2,932 | 5.2976 | 1.93146 | 1.62279 | 1.2533 | 64.79 | -0.2329 | 0.0324 | 0.2653 | 795.372 | 0.14948 | -309.725707 | -309.718654 | -309.71771 | -309.756886 | 26.175 | OCC1CC=CC1 | OCC1CC=CC1 | true | CCC1CCCC1 | C1=CCCC1 | 98.145 | 28.9498 | 0.9449 | 1 | 1 |
109,033 | 2.90629 | 1.36928 | 0.99781 | 2.6051 | 67.29 | -0.2457 | -0.0684 | 0.1773 | 1,134.5901 | 0.111765 | -457.751875 | -457.743861 | -457.742917 | -457.784885 | 29.194 | OCC1=CC2OC2C1=O | O=C1C(CO)=CC2OC12 | false | CCC1CC2CC2C1C | O=C1C=CC2OC12 | 126.111 | 28.8368 | -0.7448 | 3 | 1 |
54,519 | 3.09702 | 1.33567 | 1.09159 | 3.0041 | 75.95 | -0.2379 | -0.0109 | 0.227 | 1,147.7247 | 0.159161 | -423.039399 | -423.031004 | -423.030059 | -423.072636 | 31.958 | CC(=O)C12CC1OCC2 | CC(=O)C12CCOC1C2 | false | CC(C)C12CCCC1C2 | C1CC2CC2O1 | 126.155 | 32.088 | 0.7544 | 2 | 0 |
1,650 | 5.18576 | 1.97257 | 1.44201 | 0.2161 | 52.22 | -0.2405 | -0.0288 | 0.2117 | 800.6407 | 0.102097 | -377.845502 | -377.837829 | -377.836885 | -377.877565 | 26.323 | CNC(=O)C(N)=O | CNC(=O)C(N)=O | true | CCC(C)C(C)C | 102.093 | 23.2611 | -1.7823 | 2 | 2 | |
115,079 | 2.32293 | 1.50567 | 1.13392 | 2.9132 | 80.92 | -0.2162 | -0.0033 | 0.2129 | 1,163.584 | 0.172536 | -403.207109 | -403.198321 | -403.197376 | -403.240689 | 33.311 | CCC1CC=CNC1=O | CCC1CC=CNC1=O | true | CCC1CCCCC1C | O=C1CCC=CN1 | 125.171 | 35.6807 | 1.0462 | 1 | 1 |
30,441 | 3.51892 | 1.21371 | 0.91272 | 1.3997 | 85.03 | -0.2173 | -0.0662 | 0.1511 | 1,272.2895 | 0.135243 | -418.028251 | -418.019442 | -418.018498 | -418.062466 | 31.389 | CN=C1OC(C)=CN=C1 | CN=c1cncc(C)o1 | false | CCC1CCCC(C)C1 | N=c1cncco1 | 124.143 | 32.727 | 0.51352 | 3 | 0 |
1,600 | 4.1432 | 2.24218 | 1.53787 | 4.9929 | 52.08 | -0.2585 | 0.0077 | 0.2663 | 747.7608 | 0.089346 | -360.503506 | -360.496335 | -360.495391 | -360.534917 | 25.588 | [NH3+]C(C#C)C([O-])=O | C#CC([NH3+])C(=O)[O-] | false | CCC(C)C(C)C | 99.089 | 20.5161 | -3.02 | 2 | 1 | |
73,499 | 2.83639 | 1.76799 | 1.44023 | 1.3876 | 80.77 | -0.2257 | 0.0837 | 0.3094 | 1,005.1902 | 0.185259 | -387.101912 | -387.094439 | -387.093495 | -387.133363 | 30.786 | CC12OCC3CCC1C23 | CC12OCC3CCC1C32 | false | CC12CCC3CCC1C32 | C1CC2C3OCC1C23 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
9,097 | 6.22831 | 0.82946 | 0.75394 | 0.9872 | 62.68 | -0.2615 | -0.0405 | 0.2209 | 1,415.3502 | 0.125324 | -420.878689 | -420.869206 | -420.868262 | -420.914554 | 31.014 | CC(OCC=O)C=O | CC(C=O)OCC=O | false | CCCCC(C)CC | 116.116 | 27.542 | -0.2107 | 3 | 0 | |
86,556 | 4.97388 | 0.84477 | 0.77534 | 2.6483 | 78.85 | -0.2414 | 0.0808 | 0.3222 | 1,517.3552 | 0.182345 | -424.189348 | -424.180276 | -424.179332 | -424.224578 | 32.797 | CC1CC(O1)C1COC1 | CC1CC(C2COC2)O1 | false | CC1CC(C2CCC2)C1 | C1CC(C2COC2)O1 | 128.171 | 33.261 | 0.8102 | 2 | 0 |
19,423 | 4.25016 | 2.03282 | 1.64086 | 1.4103 | 66.58 | -0.2429 | -0.0044 | 0.2385 | 788.9177 | 0.12028 | -362.614242 | -362.608084 | -362.607139 | -362.644302 | 24.704 | C1OC11C=CC2NC12 | C1=CC2(CO2)C2NC12 | false | C1CC2(CC2)C2CC12 | C1=CC2(CO2)C2NC12 | 109.128 | 28.5347 | -0.3344 | 2 | 1 |
104,225 | 2.6031 | 1.29149 | 1.18188 | 2.2254 | 78.75 | -0.2449 | 0.0617 | 0.3066 | 1,175.5021 | 0.181502 | -424.197177 | -424.187908 | -424.186964 | -424.230781 | 36.051 | OCC1(O)CCC11CC1 | OCC1(O)CCC12CC2 | false | CCC1(C)CCC12CC2 | C1CC2(C1)CC2 | 128.171 | 32.9366 | 0.2838 | 2 | 2 |
123,139 | 5.28518 | 0.42261 | 0.40435 | 0.0587 | 101.46 | -0.2929 | 0.0861 | 0.379 | 2,876.1336 | 0.273257 | -354.78315 | -354.770708 | -354.769764 | -354.822104 | 44.618 | CCCCCCC(C)C | CCCCCCC(C)C | true | CCCCCCC(C)C | 128.259 | 43.597 | 3.6128 | 0 | 0 | |
101,922 | 1.86579 | 1.47819 | 1.05954 | 3.01 | 79.72 | -0.2191 | 0.0232 | 0.2424 | 1,261.2761 | 0.181322 | -420.410451 | -420.400062 | -420.399118 | -420.446466 | 37.235 | CCC(N1CC1)C(N)=O | CCC(C(N)=O)N1CC1 | false | CCC(C(C)C)C1CC1 | C1CN1 | 128.175 | 34.8464 | -0.4341 | 2 | 1 |
23,916 | 3.25067 | 1.64547 | 1.44423 | 2.209 | 54 | -0.2964 | 0.0779 | 0.3743 | 894.1451 | 0.114996 | -494.168657 | -494.16088 | -494.159936 | -494.201229 | 28.436 | CC1CC1C(F)(F)F | CC1CC1C(F)(F)F | true | CC1CC1C(C)(C)C | C1CC1 | 124.105 | 23.326 | 2.2047 | 0 | 0 |
10,902 | 3.33475 | 2.02085 | 1.44563 | 2.5216 | 58.27 | -0.2381 | -0.0346 | 0.2035 | 852.0818 | 0.104301 | -419.643987 | -419.636053 | -419.635109 | -419.676334 | 28.06 | CC12OC1C(O)C2=O | CC12OC1C(O)C2=O | true | CC1C(C)C2(C)CC12 | O=C1CC2OC12 | 114.1 | 24.2918 | -0.9125 | 3 | 1 |
59,917 | 3.66503 | 0.74708 | 0.67476 | 5.0064 | 73.59 | -0.2418 | -0.0282 | 0.2136 | 1,672.8088 | 0.154767 | -460.189074 | -460.178469 | -460.177525 | -460.226532 | 36.559 | CC(O)CC(=O)CC=O | CC(O)CC(=O)CC=O | true | CCCC(C)CC(C)C | 130.143 | 31.9858 | -0.0846 | 3 | 1 | |
410 | 6.6913 | 3.03598 | 2.50133 | 2.375 | 48.35 | -0.2519 | -0.0315 | 0.2204 | 528.8623 | 0.094927 | -306.364186 | -306.358187 | -306.357242 | -306.393465 | 21.796 | OC1(CC1)C=O | O=CC1(O)CC1 | false | CCC1(C)CC1 | C1CC1 | 86.09 | 20.2478 | -0.2898 | 2 | 1 |
39,545 | 3.27727 | 2.03302 | 1.61913 | 1.5248 | 78.38 | -0.231 | 0.0174 | 0.2484 | 865.8516 | 0.151537 | -364.759603 | -364.753597 | -364.752653 | -364.78959 | 26.031 | C1C=CC2C3C4C2C1N34 | C1=CC2C3C(C1)N1C2C31 | false | C1CC2C3C(C1)C1C2C31 | C1=CC2C3C(C1)N1C2C31 | 119.167 | 33.94 | 0.6273 | 1 | 0 |
33,584 | 3.8379 | 1.50463 | 1.3623 | 0.9834 | 83.31 | -0.2268 | 0.0391 | 0.2659 | 974.6167 | 0.136705 | -347.44915 | -347.442448 | -347.441504 | -347.479944 | 28.244 | C#CC12C3C1C1C3CC21 | C#CC12C3CC4C3C1C42 | false | CCC12C3CC4C3C1C42 | C1C2C3C1C1C2C31 | 116.163 | 33.333 | 1.1315 | 0 | 0 |
8,315 | 6.23711 | 0.93558 | 0.90513 | 1.4643 | 77.43 | -0.2068 | 0.0888 | 0.2956 | 1,386.6187 | 0.187175 | -366.22888 | -366.219637 | -366.218693 | -366.263249 | 33.048 | CCOC1CN(C)C1 | CCOC1CN(C)C1 | true | CCCC1CC(C)C1 | C1CNC1 | 115.176 | 32.911 | 0.3369 | 2 | 0 |
70,915 | 2.75647 | 1.7187 | 1.30778 | 1.3599 | 66.82 | -0.2268 | 0.0664 | 0.2932 | 974.7714 | 0.135617 | -458.919665 | -458.912096 | -458.911152 | -458.951075 | 30.727 | OC12CC3(O)COC1C23 | OC12COC3C1C3(O)C2 | false | CC12CCC3C1C3(C)C2 | C1OC2C3CC1C32 | 128.127 | 27.7466 | -1.1191 | 3 | 2 |
111,969 | 3.20106 | 1.15599 | 0.90829 | 1.8911 | 69.85 | -0.2525 | -0.0313 | 0.2212 | 1,249.2691 | 0.134703 | -458.974876 | -458.965967 | -458.965023 | -459.008994 | 32.432 | OCC1C=CC(O)C1=O | O=C1C(O)C=CC1CO | false | CCC1CCC(C)C1C | O=C1CC=CC1 | 128.127 | 30.7296 | -0.9053 | 3 | 2 |
68,434 | 2.70485 | 1.63982 | 1.27559 | 1.3942 | 73.74 | -0.2496 | 0.0255 | 0.2752 | 1,010.8677 | 0.13506 | -421.761095 | -421.753198 | -421.752254 | -421.793153 | 31.414 | OC12CC(C1)OC2C#C | C#CC1OC2CC1(O)C2 | false | CCC1CC2CC1(C)C2 | C1OC2CC1C2 | 124.139 | 31.6778 | -0.0881 | 2 | 1 |
77,469 | 1.8972 | 1.50643 | 1.41371 | 1.9119 | 79.43 | -0.221 | 0.074 | 0.295 | 1,147.1104 | 0.179578 | -424.193851 | -424.183874 | -424.18293 | -424.227755 | 37.638 | CC1C2(C)OC(C)C12O | CC1OC2(C)C(C)C12O | false | CC1CC2(C)C(C)C12C | C1OC2CC12 | 128.171 | 33.0658 | 0.5446 | 2 | 1 |
52,634 | 2.09707 | 1.07606 | 0.98626 | 3.9852 | 72.28 | -0.2484 | -0.0493 | 0.1991 | 1,322.7456 | 0.106327 | -457.738271 | -457.727541 | -457.726596 | -457.776287 | 34.959 | CC#CC(O)(C=O)C=O | CC#CC(O)(C=O)C=O | true | CCCC(C)(CC)CC | 126.111 | 30.5278 | -0.8614 | 3 | 1 | |
67,811 | 2.42674 | 1.99327 | 1.6047 | 1.925 | 64.99 | -0.2222 | -0.0054 | 0.2168 | 876.6389 | 0.111236 | -457.695821 | -457.688319 | -457.687375 | -457.727264 | 29.714 | OC12C=CC3OC1C23O | OC12C=CC3OC1C32O | false | CC12CCC3CC1C32C | C1=CC2C3OC1C23 | 126.111 | 27.7006 | -1.2006 | 3 | 2 |
2,562 | 3.79096 | 2.61463 | 1.73874 | 4.2269 | 52.95 | -0.3062 | -0.0372 | 0.269 | 674.7042 | 0.067274 | -318.339586 | -318.333317 | -318.332373 | -318.369804 | 21.809 | N#CC1(CN1)C#N | N#CC1(C#N)CN1 | false | CCC1(CC)CC1 | C1CN1 | 93.089 | 21.9597 | -0.62444 | 3 | 1 |
33,781 | 3.43328 | 1.39939 | 1.19835 | 1.7957 | 81.4 | -0.2394 | 0.0428 | 0.2822 | 1,081.6171 | 0.160235 | -385.841633 | -385.833947 | -385.833003 | -385.873355 | 31.415 | C#CC12CC(C1)CCO2 | C#CC12CC(CCO1)C2 | false | CCC12CCCC(C1)C2 | C1CC2CC(C2)O1 | 122.167 | 34.857 | 1.1887 | 1 | 0 |
27,048 | 2.54128 | 1.49445 | 0.94105 | 5.5587 | 58.26 | -0.2552 | -0.0627 | 0.1925 | 1,101.9048 | 0.064399 | -529.691225 | -529.683758 | -529.682814 | -529.72362 | 26.373 | OC1=C(OC(=O)O1)C=O | O=Cc1oc(=O)oc1O | false | CCC1CC(C)CC1C | O=c1occo1 | 130.055 | 24.2963 | -0.2491 | 5 | 1 |
52,819 | 3.32248 | 0.90763 | 0.88093 | 0.2093 | 92.69 | -0.2382 | 0.0277 | 0.2658 | 1,475.5532 | 0.181486 | -349.950721 | -349.940918 | -349.939974 | -349.986528 | 35.979 | CC#CC1(C)CC=CC1 | CC#CC1(C)CC=CC1 | true | CCCC1(C)CCCC1 | C1=CCCC1 | 120.195 | 39.931 | 2.366 | 0 | 0 |
51,850 | 3.08595 | 1.21746 | 0.90999 | 1.5757 | 65.71 | -0.2629 | -0.0049 | 0.2581 | 1,212.4074 | 0.125555 | -475.093421 | -475.085339 | -475.084395 | -475.126923 | 29.048 | O=CNC1CCOC1=O | O=CNC1CCOC1=O | true | CCCC1CCCC1C | O=C1CCCO1 | 129.115 | 28.5637 | -0.9521 | 3 | 1 |
70,496 | 2.70638 | 1.5242 | 1.11147 | 1.7757 | 86.99 | -0.2235 | -0.0196 | 0.2038 | 1,119.3417 | 0.147152 | -364.773534 | -364.765182 | -364.764238 | -364.806025 | 32.754 | CC12NC1CC=C2C#C | C#CC1=CCC2NC12C | false | CCC1CCC2CC12C | C1=CC2NC2C1 | 119.167 | 36.8617 | 0.6802 | 1 | 1 |
116,116 | 2.57471 | 1.31156 | 0.91009 | 5.0694 | 68.92 | -0.2571 | 0.0506 | 0.3077 | 1,249.1254 | 0.149364 | -476.271291 | -476.262722 | -476.261777 | -476.305056 | 31.598 | OCC1CCNC(=O)O1 | O=C1NCCC(CO)O1 | false | CCC1CCCC(C)C1 | O=C1NCCCO1 | 131.131 | 29.9745 | -0.5228 | 3 | 2 |
97,540 | 2.57123 | 0.82805 | 0.72974 | 3.0319 | 85.85 | -0.2658 | 0.0126 | 0.2784 | 1,664.3587 | 0.157153 | -382.054844 | -382.044013 | -382.043069 | -382.092032 | 38.064 | CCC#CC(C)(N)C#N | CCC#CC(C)(N)C#N | true | CCCCC(C)(C)CC | 122.171 | 36.2724 | 0.64078 | 2 | 1 | |
116,534 | 3.80397 | 0.83187 | 0.70048 | 3.8716 | 82.77 | -0.2351 | -0.0049 | 0.2302 | 1,619.3813 | 0.169746 | -436.501501 | -436.490943 | -436.489999 | -436.537712 | 37.306 | CCN=C(N)N(C)C=O | CCN=C(N)N(C)C=O | true | CCCC(C)C(C)CC | 129.163 | 35.9904 | -0.5908 | 2 | 1 | |
128,288 | 3.548 | 1.09247 | 0.85306 | 2.7786 | 81.7 | -0.1773 | 0.0474 | 0.2248 | 1,370.7568 | 0.160473 | -415.400472 | -415.390726 | -415.389781 | -415.435201 | 35.012 | CNC1=NN(C)C(N)=C1 | CNc1cc(N)n(C)n1 | false | CCC1CC(C)C(C)C1 | c1cn[nH]c1 | 126.163 | 37.1671 | 0.044 | 4 | 2 |
55,495 | 5.43521 | 0.55654 | 0.5283 | 3.3288 | 79.61 | -0.2448 | 0.0256 | 0.2704 | 2,017.5911 | 0.120815 | -400.715678 | -400.705162 | -400.704218 | -400.754812 | 35.744 | NC(=O)CC#CCC#C | C#CCC#CCC(N)=O | false | CCCCCCC(C)C | 121.139 | 35.0374 | -0.1115 | 1 | 1 | |
6,831 | 3.38104 | 1.55369 | 1.37821 | 0.9988 | 67.36 | -0.2524 | 0.023 | 0.2754 | 987.0951 | 0.13995 | -400.992923 | -400.983894 | -400.98295 | -401.026697 | 31.565 | CN=C1OCC1(C)O | CN=C1OCC1(C)O | true | CCC1CCC1(C)C | N=C1CCO1 | 115.132 | 29.9348 | -0.2041 | 3 | 1 |
85,747 | 3.2498 | 1.2668 | 1.07325 | 5.6319 | 72.61 | -0.2482 | 0.0242 | 0.2724 | 1,141.8676 | 0.136584 | -417.996827 | -417.988761 | -417.987816 | -418.029583 | 30.395 | CC1NC(C#N)C2OC12 | CC1NC(C#N)C2OC12 | true | CCC1CC(C)C2CC12 | C1NCC2OC12 | 124.143 | 30.6597 | -0.36232 | 3 | 1 |
111,504 | 1.96263 | 1.82734 | 1.10583 | 1.0825 | 85.02 | -0.248 | 0.076 | 0.324 | 1,199.604 | 0.206556 | -388.283978 | -388.274892 | -388.273948 | -388.31754 | 35.223 | COC1C2CC2CC1C | COC1C(C)CC2CC21 | false | CCC1C(C)CC2CC21 | C1CC2CC2C1 | 126.199 | 36.175 | 1.6773 | 1 | 0 |
14,913 | 4.58821 | 1.38738 | 1.13635 | 0.8133 | 73.77 | -0.2508 | 0.0553 | 0.3061 | 1,045.3603 | 0.15487 | -347.781546 | -347.773997 | -347.773053 | -347.813169 | 29.327 | C#CC1CCOCC1 | C#CC1CCOCC1 | true | CCC1CCCCC1 | C1CCOCC1 | 110.156 | 32.376 | 1.0462 | 1 | 0 |
8,947 | 3.65085 | 1.04591 | 0.86664 | 1.3036 | 81.8 | -0.2617 | 0.0793 | 0.341 | 1,410.9719 | 0.221258 | -351.410262 | -351.39935 | -351.398406 | -351.446793 | 39.176 | CCC(C)C(C)CO | CCC(C)C(C)CO | true | CCC(C)C(C)CC | 116.204 | 35.7048 | 1.6609 | 1 | 1 | |
71,500 | 2.91649 | 1.60657 | 1.41476 | 3.7953 | 75.95 | -0.2356 | 0.0157 | 0.2513 | 986.0933 | 0.149256 | -401.945623 | -401.938325 | -401.93738 | -401.97699 | 29.568 | CC12CC3C1NC(=O)C23 | CC12CC3C1NC(=O)C32 | false | CC1CC2C3CC2(C)C13 | O=C1NC2C3CC2C13 | 123.155 | 31.6347 | 0.1408 | 1 | 1 |
74,707 | 3.12289 | 1.52173 | 1.21122 | 1.6626 | 82.83 | -0.2168 | -0.0415 | 0.1753 | 1,080.4738 | 0.161135 | -385.881724 | -385.874206 | -385.873261 | -385.913338 | 30.345 | CC1=CC2CC(O2)C=C1 | CC1=CC2CC(C=C1)O2 | false | CC1CCC2CC(C1)C2 | C1=CC2CC(C=C1)O2 | 122.167 | 36.175 | 1.66 | 1 | 0 |
125,509 | 3.99035 | 0.99281 | 0.90753 | 0.4057 | 77.47 | -0.2518 | -0.0031 | 0.2488 | 1,316.9321 | 0.124091 | -396.902235 | -396.893489 | -396.892545 | -396.937222 | 30.739 | CC1=NN(CC#C)N=C1 | C#CCn1ncc(C)n1 | false | CCCC1CCC(C)C1 | c1cn[nH]n1 | 121.143 | 33.592 | 0.21972 | 3 | 0 |
63,982 | 2.96 | 1.44245 | 1.25966 | 1.3367 | 77.09 | -0.2485 | 0.0754 | 0.3238 | 1,098.0972 | 0.182743 | -424.223589 | -424.215071 | -424.214127 | -424.256396 | 33.215 | CC1(C)CC2OCOC12 | CC1(C)CC2OCOC21 | false | CC1(C)CC2CCCC21 | C1OC2CCC2O1 | 128.171 | 33.011 | 1.1578 | 2 | 0 |
27,017 | 2.90954 | 1.37909 | 0.9411 | 2.2705 | 70.62 | -0.2447 | -0.0533 | 0.1914 | 1,149.3237 | 0.088872 | -452.782721 | -452.774867 | -452.773923 | -452.815393 | 28.228 | CC1=C(OC(=N)O1)C#N | Cc1oc(=N)oc1C#N | false | CCC1CC(C)CC1C | N=c1occo1 | 124.099 | 26.2807 | 0.53217 | 4 | 1 |
42,352 | 7.77805 | 0.59363 | 0.5534 | 6.5845 | 85.87 | -0.284 | -0.1005 | 0.1835 | 1,817.9565 | 0.074261 | -398.314558 | -398.305448 | -398.304504 | -398.349805 | 30.885 | O=C(CC#N)C#CC#C | C#CC#CC(=O)CC#N | false | CCCCC(C)CCC | 117.107 | 31.846 | 0.10578 | 2 | 0 | |
58,910 | 3.1532 | 1.34091 | 1.21001 | 1.1768 | 81.16 | -0.2465 | 0.0694 | 0.316 | 1,126.684 | 0.182513 | -387.040436 | -387.031989 | -387.031045 | -387.073237 | 33.642 | CC(O)C12CC3C(C1)C23 | CC(O)C12CC3C(C1)C32 | false | CC(C)C12CC3C(C1)C32 | C1C2CC3C1C23 | 124.183 | 33.8178 | 1.0232 | 1 | 1 |
131,601 | 4.56326 | 1.10416 | 0.89396 | 4.3762 | 66.51 | -0.2826 | -0.061 | 0.2216 | 1,207.9326 | 0.101206 | -470.011291 | -470.003311 | -470.002367 | -470.044606 | 27.842 | OCC(=O)N1N=CC=N1 | O=C(CO)n1nccn1 | false | CCC(C)C1CCCC1 | c1cn[nH]n1 | 127.103 | 27.7343 | -1.0894 | 5 | 1 |
63,811 | 3.2494 | 1.42114 | 1.39624 | 1.3533 | 81.96 | -0.2564 | 0.0764 | 0.3328 | 1,053.5978 | 0.18361 | -387.059384 | -387.051612 | -387.050667 | -387.09105 | 32.282 | CC1(O)CC2C3CC2C13 | CC1(O)CC2C3CC2C31 | false | CC1(C)CC2C3CC2C31 | C1CC2C3CC2C13 | 124.183 | 33.8178 | 1.0232 | 1 | 1 |
109,378 | 2.39507 | 1.28389 | 0.95165 | 1.3438 | 88.26 | -0.2315 | 0.0272 | 0.2587 | 1,344.2816 | 0.20666 | -388.314929 | -388.305394 | -388.30445 | -388.349159 | 36.571 | CCC1=CCCCC1O | CCC1=CCCCC1O | true | CCC1CCCCC1C | C1=CCCCC1 | 126.199 | 38.2318 | 1.8676 | 1 | 1 |
121,536 | 6.85215 | 0.43973 | 0.42916 | 0.1001 | 98.76 | -0.2249 | 0.0558 | 0.2807 | 2,644.3181 | 0.204611 | -351.127782 | -351.117028 | -351.116084 | -351.165526 | 38.178 | CCCCC#CC1CC1 | CCCCC#CC1CC1 | true | CCCCCCC1CC1 | C1CC1 | 122.211 | 40.025 | 2.59 | 0 | 0 |
95,804 | 2.25085 | 1.49706 | 1.06226 | 2.071 | 81.37 | -0.2361 | 0.0599 | 0.296 | 1,237.5321 | 0.206102 | -425.441691 | -425.432108 | -425.431164 | -425.475281 | 37.079 | CC1COCC(C)C1O | CC1COCC(C)C1O | true | CC1CCCC(C)C1C | C1CCOCC1 | 130.187 | 35.1538 | 0.6497 | 2 | 1 |
64,231 | 3.13925 | 0.98282 | 0.90809 | 5.0885 | 76.39 | -0.2426 | 0.0367 | 0.2794 | 1,341.3943 | 0.158484 | -419.201743 | -419.192321 | -419.191377 | -419.236103 | 34.904 | CC1(O)CNC1CC#N | CC1(O)CNC1CC#N | true | CCCC1CCC1(C)C | C1CNC1 | 126.159 | 32.6445 | -0.37712 | 3 | 2 |
1,767 | 4.86096 | 1.91812 | 1.67381 | 1.8302 | 63.98 | -0.258 | 0.0289 | 0.2868 | 795.1727 | 0.121711 | -308.471397 | -308.463453 | -308.462508 | -308.503 | 28.791 | CC1OC1(C)C#C | C#CC1(C)OC1C | false | CCC1(C)CC1C | C1CO1 | 96.129 | 27.785 | 0.797 | 1 | 0 |
63,399 | 3.41648 | 1.08755 | 1.01782 | 2.2107 | 82.04 | -0.2384 | 0.0706 | 0.309 | 1,300.7834 | 0.193514 | -404.318317 | -404.308924 | -404.30798 | -404.352577 | 35.71 | CC1(C)CC(O1)C1CN1 | CC1(C)CC(C2CN2)O1 | false | CC1(C)CC(C2CC2)C1 | C1CC(C2CN2)O1 | 127.187 | 35.3597 | 0.5257 | 2 | 1 |
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