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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
103,877 | 3.43176 | 0.80419 | 0.73773 | 0.8749 | 92.78 | -0.2522 | 0.0587 | 0.3109 | 1,651.263 | 0.20301 | -351.118233 | -351.10752 | -351.106576 | -351.154179 | 39.906 | CCC1(C)CC1CC#C | C#CCC1CC1(C)CC | false | CCCC1CC1(C)CC | C1CC1 | 122.211 | 39.955 | 2.4459 | 0 | 0 |
19,867 | 3.95257 | 2.09466 | 1.79087 | 1.7084 | 69.68 | -0.249 | 0.0855 | 0.3345 | 798.4064 | 0.156549 | -347.776999 | -347.770785 | -347.769841 | -347.807133 | 25.532 | C1CC2C3OC3C2C1 | C1CC2C(C1)C1OC21 | false | C1CC2C(C1)C1CC21 | C1CC2C(C1)C1OC21 | 110.156 | 29.492 | 1.1837 | 1 | 0 |
83,774 | 2.7742 | 1.85098 | 1.66082 | 0.1703 | 77.35 | -0.2137 | 0.0854 | 0.2991 | 933.2007 | 0.173803 | -403.095551 | -403.088372 | -403.087428 | -403.126958 | 29.342 | CC1C2OCC3CC2N13 | CC1C2OCC3CC2N31 | false | CC1C2CCC3CC2C31 | C1OC2CN3C1CC23 | 125.171 | 33.234 | 0.2302 | 2 | 0 |
46,369 | 3.43574 | 1.07289 | 0.86181 | 4.0086 | 75.41 | -0.2671 | 0.011 | 0.2781 | 1,334.5292 | 0.160247 | -423.041724 | -423.033468 | -423.032523 | -423.075563 | 30.428 | O=C1OCC1C1CCC1 | O=C1OCC1C1CCC1 | true | CC1CCC1C1CCC1 | O=C1OCC1C1CCC1 | 126.155 | 31.79 | 0.9595 | 2 | 0 |
16,654 | 3.47779 | 2.2001 | 1.52536 | 3.0495 | 60.46 | -0.2558 | -0.0192 | 0.2366 | 810.2469 | 0.12007 | -399.800857 | -399.794123 | -399.793179 | -399.831761 | 25.806 | OC1CC2CN2C1=O | O=C1C(O)CC2CN12 | false | CC1CC2CC2C1C | O=C1CCC2CN12 | 113.116 | 26.1248 | -1.0382 | 2 | 1 |
35,696 | 2.27904 | 1.62187 | 1.13199 | 3.7049 | 76.52 | -0.2385 | 0.0105 | 0.2491 | 1,104.1532 | 0.149434 | -398.091751 | -398.083612 | -398.082668 | -398.124719 | 30.713 | N#CC1NCC11CCN1 | N#CC1NCC12CCN2 | false | CCC1CCC12CCC2 | C1CC2(CNC2)N1 | 123.159 | 32.7544 | -0.78612 | 3 | 2 |
76,464 | 2.69158 | 1.43029 | 1.15156 | 1.9197 | 83.32 | -0.2277 | 0.0784 | 0.3061 | 1,163.7112 | 0.181122 | -387.000875 | -386.991978 | -386.991034 | -387.034259 | 34.064 | CC1C(C)C11C2CC1O2 | CC1C(C)C12C1CC2O1 | false | CC1C(C)C12C1CC2C1 | C1C2OC1C21CC1 | 124.183 | 34.039 | 1.4297 | 1 | 0 |
49,609 | 3.03162 | 1.60128 | 1.12958 | 6.2591 | 68.17 | -0.2502 | -0.0093 | 0.2408 | 1,032.0588 | 0.113605 | -453.964526 | -453.957083 | -453.956138 | -453.996936 | 27.626 | N=CN1C2CC2OC1=O | N=CN1C(=O)OC2CC21 | false | CCC1C(C)CC2CC21 | O=C1NC2CC2O1 | 126.115 | 29.2967 | 0.18657 | 3 | 1 |
132,161 | 3.28555 | 1.31449 | 0.93975 | 3.7119 | 75.17 | -0.1803 | 0.0021 | 0.1824 | 1,142.7586 | 0.114167 | -458.128584 | -458.12079 | -458.119846 | -458.160541 | 30.617 | NC1=CNC(F)=CC1=N | N=c1cc(F)[nH]cc1N | false | CC1CCC(C)C(C)C1 | N=c1cc[nH]cc1 | 127.122 | 31.0178 | 0.21547 | 2 | 3 |
127,237 | 2.46161 | 1.36254 | 0.8868 | 3.0537 | 80.06 | -0.2419 | -0.0374 | 0.2045 | 1,279.5822 | 0.135865 | -418.054345 | -418.04532 | -418.044376 | -418.088747 | 31.46 | CN1C=C(C=O)C(C)=N1 | Cc1nn(C)cc1C=O | false | CCC1CC(C)CC1C | c1cn[nH]c1 | 124.143 | 33.3325 | 0.54102 | 3 | 0 |
15,728 | 3.34765 | 1.57898 | 1.22666 | 2.5224 | 63.68 | -0.2401 | 0.0676 | 0.3077 | 1,001.6957 | 0.153695 | -422.065157 | -422.056586 | -422.055642 | -422.098694 | 30.572 | OCC1COCC1O | OCC1COCC1O | true | CCC1CCCC1C | C1CCOC1 | 118.132 | 27.4016 | -1.014 | 3 | 2 |
44,599 | 3.00123 | 1.94061 | 1.54368 | 3.7448 | 68.13 | -0.2538 | 0.0111 | 0.2649 | 874.4227 | 0.127415 | -437.880349 | -437.874005 | -437.873061 | -437.911101 | 25.651 | N=C1OC2C3COC1C23 | N=C1OC2C3COC1C32 | false | CC1CC2C3CCC1C32 | N=C1OC2C3COC1C32 | 125.127 | 29.3197 | 0.00727 | 3 | 1 |
68,050 | 2.12586 | 1.87685 | 1.30869 | 2.4522 | 76.29 | -0.2455 | 0.0682 | 0.3137 | 1,037.0067 | 0.157811 | -422.954568 | -422.945981 | -422.945037 | -422.987064 | 34.025 | OC12CC(O)(C1)C21CC1 | OC12CC(O)(C1)C21CC1 | true | CC12CC(C)(C1)C21CC1 | C1C2CC1C21CC1 | 126.155 | 30.8006 | 0.0362 | 2 | 2 |
21,774 | 4.17089 | 2.19603 | 1.46545 | 3.8031 | 59.84 | -0.2183 | 0.0201 | 0.2384 | 789.9429 | 0.098061 | -394.783504 | -394.776995 | -394.776051 | -394.815012 | 23.35 | O=C1NN=C2CCN12 | O=c1[nH]nc2n1CC2 | false | CC1CCC2CCC12 | O=c1[nH]nc2n1CC2 | 111.104 | 26.5517 | -0.8725 | 3 | 1 |
36,648 | 3.45341 | 1.1357 | 1.00573 | 3.0679 | 76.2 | -0.2779 | 0.0109 | 0.2888 | 1,212.9968 | 0.148369 | -401.894872 | -401.886935 | -401.88599 | -401.928514 | 29.756 | N#CCOC1C2CC1C2 | N#CCOC1C2CC1C2 | true | CCCCC1C2CC1C2 | C1C2CC1C2 | 123.155 | 31.567 | 0.93498 | 2 | 0 |
69,502 | 3.0902 | 1.41474 | 1.2755 | 0.8837 | 74.37 | -0.2522 | 0.073 | 0.3251 | 1,067.097 | 0.158618 | -423.007907 | -422.999808 | -422.998864 | -423.03985 | 32.691 | CC12OC1CC1(O)CC21 | CC12OC1CC1(O)CC12 | false | CC12CC3CC3(C)C1C2 | C1C2CC2C2OC12 | 126.155 | 30.9518 | 0.2986 | 2 | 1 |
115,911 | 3.28506 | 1.34501 | 1.19732 | 2.8671 | 70.21 | -0.2392 | 0.0781 | 0.3173 | 1,085.0303 | 0.160959 | -460.13518 | -460.127463 | -460.126519 | -460.167432 | 30.295 | OCC1OCC2CC1O2 | OCC1OCC2CC1O2 | true | CCC1CCC2CC1C2 | C1OCC2CC1O2 | 130.143 | 30.1038 | -0.465 | 3 | 1 |
33,736 | 3.25528 | 1.52503 | 1.29368 | 4.7736 | 76.38 | -0.2485 | 0.0256 | 0.2741 | 992.1399 | 0.13927 | -380.83258 | -380.825914 | -380.82497 | -380.86349 | 27.608 | N#CC12CC(C1)C1NC21 | N#CC12CC(C1)C1NC12 | false | CCC12CC(C1)C1CC12 | C1C2CC1C1NC21 | 120.155 | 31.4817 | 0.26038 | 2 | 1 |
11,297 | 4.44184 | 1.33753 | 1.18293 | 5.1408 | 68.27 | -0.2807 | 0.0402 | 0.3209 | 1,021.5262 | 0.14378 | -363.893845 | -363.886048 | -363.885104 | -363.926735 | 28.675 | OC1CCC(C1)C#N | N#CC1CCC(O)C1 | false | CCC1CCC(C)C1 | C1CCCC1 | 111.144 | 28.9608 | 0.67098 | 2 | 1 |
32,964 | 3.48889 | 0.85654 | 0.71546 | 5.0265 | 82.18 | -0.1664 | -0.0032 | 0.1632 | 1,544.5849 | 0.146669 | -439.098074 | -439.088521 | -439.087576 | -439.133096 | 34.707 | [NH3+]CCC1=CC=C([O-])O1 | [NH3+]CCc1ccc([O-])o1 | false | CCCC1CCC(C)C1 | c1ccoc1 | 127.143 | 29.6131 | -0.8624 | 2 | 1 |
126,298 | 5.52686 | 0.83001 | 0.76969 | 6.0179 | 79.2 | -0.2442 | -0.0436 | 0.2006 | 1,480.32 | 0.136734 | -418.047197 | -418.038537 | -418.037593 | -418.081757 | 30.747 | CCC1=CC(C=O)=NN1 | CCc1cc(C=O)n[nH]1 | false | CCC1CCC(CC)C1 | c1cn[nH]c1 | 124.143 | 33.3532 | 0.7846 | 2 | 1 |
78,180 | 2.12986 | 1.83952 | 1.27783 | 3.8384 | 72.1 | -0.2469 | -0.0017 | 0.2452 | 1,051.0063 | 0.147712 | -439.100964 | -439.09273 | -439.091786 | -439.133627 | 31.151 | CC1OC(=O)C2C1N2C | CC1OC(=O)C2C1N2C | true | CC1CC(C)C2C(C)C12 | O=C1OCC2NC12 | 127.143 | 30.893 | -0.3857 | 3 | 0 |
22,084 | 3.6237 | 1.0134 | 0.97132 | 0.9692 | 78.63 | -0.2455 | 0.0051 | 0.2506 | 1,309.3084 | 0.168823 | -440.261999 | -440.252573 | -440.251629 | -440.295873 | 35.854 | CC1(C)CC(CO1)=NO | CC1(C)CC(=NO)CO1 | false | CCC1CCC(C)(C)C1 | N=C1CCOC1 | 129.159 | 33.8695 | 1.0155 | 3 | 1 |
96,729 | 2.37045 | 1.33384 | 0.9198 | 1.6392 | 83.39 | -0.244 | -0.0219 | 0.2221 | 1,289.6331 | 0.159213 | -419.216641 | -419.207218 | -419.206273 | -419.25183 | 33.844 | CN=C(NC=O)C1CC1 | CN=C(NC=O)C1CC1 | true | CCCC(CC)C1CC1 | C1CC1 | 126.159 | 35.2827 | 0.1707 | 2 | 1 |
93,408 | 2.68568 | 1.34551 | 0.94252 | 4.3839 | 84.64 | -0.2227 | -0.0425 | 0.1802 | 1,263.5924 | 0.171259 | -403.182123 | -403.173225 | -403.172281 | -403.21553 | 34.008 | CC1NCC(=O)C=C1C | CC1=CC(=O)CNC1C | false | CC1CCC(C)C(C)C1 | O=C1C=CCNC1 | 125.171 | 36.2287 | 0.4935 | 2 | 1 |
67,265 | 2.68664 | 2.21377 | 1.72044 | 1.4053 | 69.23 | -0.2261 | 0.0709 | 0.297 | 847.283 | 0.137588 | -421.755218 | -421.748937 | -421.747993 | -421.785545 | 26.357 | CC12C3OC1C1C3OC21 | CC12C3OC1C1C3OC12 | false | CC12C3CC1C1C3CC12 | O1C2C3OC4C2C1C34 | 124.139 | 28.919 | 0.1709 | 2 | 0 |
101,679 | 2.82399 | 0.76076 | 0.69841 | 1.4431 | 86.51 | -0.247 | 0.0721 | 0.3191 | 1,808.2251 | 0.225442 | -426.627498 | -426.615577 | -426.614633 | -426.665283 | 42.487 | CCC(O)CC(C)OC | CCC(O)CC(C)OC | true | CCC(C)CC(C)CC | 132.203 | 37.3858 | 1.1823 | 2 | 1 | |
35,235 | 3.16832 | 1.1575 | 0.98703 | 4.3699 | 83.79 | -0.2781 | 0.0289 | 0.307 | 1,253.4695 | 0.172983 | -366.038254 | -366.029922 | -366.028978 | -366.072109 | 31.927 | N#CC1CC11CCCC1 | N#CC1CC12CCCC2 | false | CCC1CC12CCCC2 | C1CCC2(C1)CC2 | 121.183 | 34.621 | 2.09028 | 1 | 0 |
104,164 | 3.00481 | 1.05475 | 1.00039 | 2.6789 | 81.28 | -0.245 | 0.0747 | 0.3198 | 1,347.8585 | 0.205437 | -425.443917 | -425.434153 | -425.433208 | -425.478461 | 37.351 | CC1COC(C)(CO)C1 | CC1COC(C)(CO)C1 | true | CCC1(C)CCC(C)C1 | C1CCOC1 | 130.187 | 35.2238 | 0.7938 | 2 | 1 |
126,213 | 2.29267 | 1.29257 | 0.89232 | 4.2432 | 75.43 | -0.246 | -0.0047 | 0.2412 | 1,314.9203 | 0.147045 | -439.081482 | -439.072252 | -439.071308 | -439.117035 | 32.518 | CCC1=C(CO)C=NO1 | CCc1oncc1CO | false | CCC1CCCC1CC | c1cnoc1 | 127.143 | 31.8038 | 0.7293 | 3 | 1 |
49,450 | 2.72239 | 1.35727 | 1.18423 | 4.0593 | 72.44 | -0.2471 | -0.0728 | 0.1743 | 1,063.4108 | 0.112712 | -420.647324 | -420.639918 | -420.638973 | -420.679625 | 27.798 | O=CC1C2C=CC(=O)C12 | O=CC1C2C=CC(=O)C12 | true | CCC1C2CCC(C)C12 | O=C1C=CC2CC12 | 122.123 | 30.681 | 0.1864 | 2 | 0 |
58,478 | 2.12325 | 1.29759 | 1.05568 | 0.8069 | 92.48 | -0.2375 | 0.0507 | 0.2882 | 1,305.9362 | 0.202676 | -351.124029 | -351.113401 | -351.112456 | -351.158905 | 40.559 | CC(C)C1(C)CC1C#C | C#CC1CC1(C)C(C)C | false | CCC1CC1(C)C(C)C | C1CC1 | 122.211 | 39.885 | 2.3018 | 0 | 0 |
128,755 | 7.02614 | 0.75357 | 0.68711 | 3.5117 | 75.31 | -0.2284 | -0.0233 | 0.2051 | 1,563.6873 | 0.113741 | -450.12137 | -450.112904 | -450.11196 | -450.156238 | 28.618 | COC=NC1=NNN=C1 | COC=Nc1cn[nH]n1 | false | CCCCC1CCCC1 | c1cn[nH]n1 | 126.119 | 31.5437 | 0.1109 | 4 | 1 |
132,649 | 3.27224 | 1.4026 | 0.98204 | 4.8572 | 64.3 | -0.2229 | -0.0233 | 0.1996 | 1,072.1785 | 0.090169 | -494.099001 | -494.091502 | -494.090558 | -494.130767 | 28.539 | NC1=NC(F)=NC=C1O | Nc1nc(F)ncc1O | false | CC1CCC(C)C(C)C1 | c1cncnc1 | 129.094 | 28.0672 | -0.0965 | 4 | 2 |
47,626 | 2.98561 | 1.40293 | 0.97934 | 5.621 | 71.53 | -0.2626 | -0.0912 | 0.1713 | 1,118.8365 | 0.101319 | -436.715629 | -436.707957 | -436.707013 | -436.748191 | 27.817 | O=C1COCC=C1C#N | N#CC1=CCOCC1=O | false | CCC1CCCCC1C | O=C1C=CCOC1 | 123.111 | 29.522 | 0.03568 | 3 | 0 |
57,924 | 2.77198 | 1.0427 | 0.85699 | 1.7967 | 80.44 | -0.2467 | -0.0361 | 0.2106 | 1,432.7003 | 0.178602 | -424.27773 | -424.2669 | -424.265956 | -424.3143 | 38.326 | CC(C)C(=O)CC(C)=O | CC(=O)CC(=O)C(C)C | false | CC(C)CC(C)C(C)C | 128.171 | 35.143 | 1.1906 | 2 | 0 | |
53,767 | 3.7602 | 0.65188 | 0.56544 | 5.1212 | 74.54 | -0.2652 | -0.0355 | 0.2298 | 1,846.1798 | 0.110555 | -453.93182 | -453.921725 | -453.920781 | -453.969839 | 33.251 | NC(=O)C#CCOC=N | N=COCC#CC(N)=O | false | CCCCCCC(C)C | 126.115 | 31.7061 | -0.90123 | 3 | 2 | |
73,333 | 2.61169 | 1.98929 | 1.38635 | 1.5771 | 80.6 | -0.222 | -0.0022 | 0.2198 | 965.2648 | 0.161187 | -385.849846 | -385.842726 | -385.841782 | -385.88075 | 30.03 | OC12CCC3=CCC1C23 | OC12CCC3=CCC1C32 | false | CC12CCC3CCC1C32 | C1=C2CCC3C(C1)C23 | 122.167 | 33.8638 | 1.0874 | 1 | 1 |
87,141 | 2.74507 | 1.23181 | 1.12235 | 0.2718 | 78.45 | -0.2422 | 0.0639 | 0.306 | 1,220.3187 | 0.179831 | -424.194816 | -424.184928 | -424.183984 | -424.229164 | 37.844 | CC1CC1(O)C1(O)CC1 | CC1CC1(O)C1(O)CC1 | true | CC1CC1(C)C1(C)CC1 | C1CC1C1CC1 | 128.171 | 32.9146 | 0.2822 | 2 | 2 |
82,234 | 2.33504 | 1.82585 | 1.33155 | 0.2995 | 87.24 | -0.2553 | 0.0757 | 0.331 | 1,079.7184 | 0.20854 | -351.146313 | -351.138388 | -351.137444 | -351.178261 | 32.881 | CC1C2CC2C2CCC12 | CC1C2CCC2C2CC12 | false | CC1C2CCC2C2CC12 | C1CC2C1CC1CC12 | 122.211 | 36.975 | 2.2984 | 0 | 0 |
2,373 | 4.26655 | 1.83783 | 1.52025 | 1.0408 | 60.63 | -0.2563 | 0.0709 | 0.3272 | 862.2825 | 0.145911 | -346.836177 | -346.827815 | -346.826871 | -346.86897 | 29.728 | CC(O)C1OC1C | CC(O)C1OC1C | true | CC(C)C1CC1C | C1CO1 | 102.133 | 26.0158 | 0.1545 | 2 | 1 |
104,758 | 2.82219 | 1.09612 | 0.92094 | 5.9212 | 73.61 | -0.265 | 0.0202 | 0.2853 | 1,279.6843 | 0.146795 | -439.076238 | -439.066759 | -439.065814 | -439.110648 | 34.508 | OCC1(CO)CC1C#N | N#CC1CC1(CO)CO | false | CCC1CC1(CC)CC | C1CC1 | 127.143 | 30.3246 | -0.49912 | 3 | 2 |
13,154 | 3.94981 | 1.56732 | 1.14641 | 4.2084 | 70.34 | -0.2426 | -0.0234 | 0.2192 | 1,001.7056 | 0.118138 | -362.636922 | -362.628801 | -362.627857 | -362.670734 | 28.023 | O=C(C#C)N1CCC1 | C#CC(=O)N1CCC1 | false | CCC(C)C1CCC1 | C1CNC1 | 109.128 | 30.03 | -0.1481 | 1 | 0 |
65,055 | 2.37269 | 1.56906 | 1.16278 | 2.7778 | 77.56 | -0.2497 | 0.034 | 0.2837 | 1,105.822 | 0.144968 | -401.859978 | -401.850931 | -401.849987 | -401.893802 | 34.429 | CC1(CO1)C1(CN1)C#C | C#CC1(C2(C)CO2)CN1 | false | CCC1(C2(C)CC2)CC1 | C1NC1C1CO1 | 123.155 | 33.9237 | -0.2495 | 2 | 1 |
7,172 | 7.23352 | 0.84355 | 0.79269 | 6.0703 | 66.36 | -0.2809 | 0.0362 | 0.317 | 1,403.6782 | 0.140331 | -400.999914 | -400.99062 | -400.989675 | -401.034575 | 31.816 | COCC(O)CC#N | COCC(O)CC#N | true | CCCC(C)CCC | 115.132 | 28.1128 | -0.09262 | 3 | 1 | |
59,202 | 2.88818 | 1.06327 | 1.02778 | 1.4554 | 79.22 | -0.2337 | 0.0761 | 0.3098 | 1,319.5917 | 0.180531 | -424.154269 | -424.144856 | -424.143912 | -424.188491 | 35.614 | CC(O)C1C2OC1C2C | CC(O)C1C2OC1C2C | true | CC(C)C1C2CC1C2C | C1C2CC1O2 | 128.171 | 32.9958 | 0.4005 | 2 | 1 |
98,388 | 2.6494 | 1.30255 | 0.88226 | 0.6588 | 71.7 | -0.258 | -0.0159 | 0.2421 | 1,266.6317 | 0.123665 | -471.235339 | -471.225787 | -471.224843 | -471.2714 | 32.137 | COC(=O)N(C=N)C=N | COC(=O)N(C=N)C=N | true | CCC(C)C(CC)CC | 129.119 | 31.8114 | 0.26894 | 4 | 2 | |
70,205 | 3.52383 | 1.35607 | 1.16136 | 3.0467 | 77.22 | -0.2369 | 0.0234 | 0.2602 | 1,104.7577 | 0.160529 | -419.198517 | -419.190397 | -419.189453 | -419.230911 | 31.67 | CC12CN1CC(=N)OC2 | CC12COC(=N)CN1C2 | false | CC1CCC2(C)CC2C1 | N=C1CN2CC2CO1 | 126.159 | 33.6567 | 0.06817 | 3 | 1 |
107,211 | 3.85498 | 1.27771 | 1.142 | 1.2285 | 74.23 | -0.249 | 0.0768 | 0.3258 | 1,116.1641 | 0.159245 | -422.988619 | -422.980734 | -422.97979 | -423.02086 | 30.998 | COC12CC1C1OC1C2 | COC12CC3OC3C1C2 | false | CCC12CC3CC3C1C2 | C1C2CC2C2OC12 | 126.155 | 31.125 | 0.5626 | 2 | 0 |
98,252 | 3.12255 | 1.15984 | 0.85918 | 1.2395 | 76.43 | -0.2454 | 0.0079 | 0.2533 | 1,345.1935 | 0.15803 | -456.391093 | -456.380767 | -456.379823 | -456.427928 | 35.615 | COC(=O)N(C)C(C)=N | COC(=O)N(C)C(C)=N | true | CCC(C)C(C)C(C)C | 130.147 | 33.5687 | 0.68177 | 3 | 1 | |
130,292 | 3.29457 | 1.53292 | 1.06574 | 4.1929 | 72.08 | -0.1973 | 0.0303 | 0.2276 | 1,076.2422 | 0.127898 | -434.053836 | -434.046503 | -434.045559 | -434.085463 | 28.599 | NC1=NOC2=C1CCN2 | Nc1noc2c1CCN2 | false | CC1CCC2CCCC12 | c1noc2c1CCN2 | 125.131 | 33.1091 | 0.2248 | 4 | 2 |
22,641 | 5.92728 | 0.85087 | 0.75091 | 4.008 | 77.86 | -0.2567 | -0.0482 | 0.2085 | 1,401.0089 | 0.112558 | -416.800218 | -416.792079 | -416.791134 | -416.833359 | 29.941 | ON=C1CC=C(C1)C#N | N#CC1=CCC(=NO)C1 | false | CCC1CCC(CC)C1 | N=C1CC=CC1 | 122.127 | 32.1515 | 1.06038 | 3 | 1 |
37,104 | 3.71485 | 1.65283 | 1.55536 | 1.8904 | 75.01 | -0.2089 | 0.0091 | 0.218 | 899.0244 | 0.137185 | -384.605847 | -384.599422 | -384.598478 | -384.636142 | 27.353 | C1C23CC=CC12C1OC31 | C1=CC23CC2(C1)C1OC13 | false | C1CC23CC2(C1)C1CC13 | C1=CC23CC2(C1)C1OC13 | 120.151 | 31.901 | 1.1038 | 1 | 0 |
65,215 | 3.15519 | 1.34661 | 1.21292 | 2.171 | 74.08 | -0.2381 | 0.0614 | 0.2995 | 1,094.5608 | 0.158395 | -422.957558 | -422.949376 | -422.948432 | -422.990282 | 32.312 | OC1(CC1)C1OC2CC12 | OC1(C2OC3CC32)CC1 | false | CC1(C2CC3CC32)CC1 | C1CC1C1OC2CC21 | 126.155 | 30.9518 | 0.2986 | 2 | 1 |
89,004 | 3.92639 | 0.79927 | 0.7591 | 1.8921 | 82.64 | -0.227 | 0.075 | 0.3021 | 1,581.7512 | 0.193841 | -404.287608 | -404.278119 | -404.277175 | -404.323394 | 34.327 | CN1CC1CC1COC1 | CN1CC1CC1COC1 | true | CC1CC1CC1CCC1 | C1OCC1CC1CN1 | 127.187 | 35.344 | 0.3369 | 2 | 0 |
113,430 | 5.04354 | 0.82181 | 0.77361 | 0.8602 | 69.58 | -0.2516 | -0.0347 | 0.2169 | 1,440.7227 | 0.133036 | -458.940191 | -458.931399 | -458.930454 | -458.974567 | 32.295 | OCC1OC11CC(=O)C1 | O=C1CC2(C1)OC2CO | false | CCC1CC12CC(C)C2 | O=C1CC2(CO2)C1 | 128.127 | 28.9308 | -0.5208 | 3 | 1 |
49,752 | 3.4182 | 1.28599 | 1.13846 | 3.0041 | 80.71 | -0.2372 | -0.03 | 0.2071 | 1,117.2966 | 0.161055 | -385.89261 | -385.885085 | -385.884141 | -385.925159 | 29.62 | O=CC1C=CC2CC1C2 | O=CC1C=CC2CC1C2 | true | CCC1CCC2CC1C2 | C1=CC2CC(C1)C2 | 122.167 | 34.908 | 1.3975 | 1 | 0 |
16,133 | 4.18725 | 1.89737 | 1.53153 | 2.8614 | 62.21 | -0.2591 | -0.0412 | 0.2179 | 807.7716 | 0.107959 | -378.708685 | -378.702143 | -378.701199 | -378.739506 | 24.373 | O=CC12CN1C=NC2 | O=CC12CN=CN1C2 | false | CCC12CCCC1C2 | C1=NCC2CN12 | 110.116 | 28.86 | -0.7184 | 3 | 0 |
57,365 | 2.09307 | 1.57467 | 1.21239 | 3.8649 | 78.76 | -0.2954 | 0.0061 | 0.3015 | 1,137.1082 | 0.167964 | -403.148012 | -403.138098 | -403.137154 | -403.182229 | 37.168 | CC(C)(C)C1(CO1)C#N | CC(C)(C)C1(C#N)CO1 | false | CCC1(C(C)(C)C)CC1 | C1CO1 | 125.171 | 33.751 | 1.32508 | 2 | 0 |
81,095 | 2.04617 | 1.63176 | 1.21122 | 4.2893 | 70.21 | -0.2496 | -0.0359 | 0.2137 | 1,088.9182 | 0.132894 | -458.893274 | -458.884442 | -458.883498 | -458.926847 | 32.383 | CC1C2OC1(C=O)C2O | CC1C2OC1(C=O)C2O | true | CCC12CC(C1C)C2C | C1C2CC1O2 | 128.127 | 28.8388 | -0.6665 | 3 | 1 |
78,430 | 5.18714 | 1.2587 | 1.22842 | 0.5551 | 74.97 | -0.2259 | 0.0772 | 0.3032 | 1,042.9171 | 0.149506 | -401.84872 | -401.842083 | -401.841139 | -401.879309 | 28.089 | OC1C2C1N1C3CC1C23 | OC1C2C3C4CC3N4C12 | false | CC1C2C3C4CC3C4C12 | C1C2C3C4CC3N4C12 | 123.155 | 30.8068 | -0.568 | 2 | 1 |
66,759 | 2.84326 | 2.0576 | 1.50775 | 4.3599 | 67.37 | -0.2232 | -0.0114 | 0.2118 | 861.8335 | 0.112776 | -420.555904 | -420.549279 | -420.548335 | -420.586654 | 26.974 | OC12C3C4C3C1C4C2=O | O=C1C2C3C4C2C1(O)C34 | false | CC1C2C3C4C3C1(C)C24 | O=C1C2C3C1C1C2C31 | 122.123 | 27.4068 | -0.578 | 2 | 1 |
112,449 | 2.15012 | 1.57814 | 1.02598 | 3.2442 | 65.07 | -0.2626 | 0.0092 | 0.2718 | 1,158.0732 | 0.134912 | -496.133372 | -496.12453 | -496.123586 | -496.167242 | 31.831 | COC1OC(=O)CC1O | COC1OC(=O)CC1O | true | CCC1CC(C)CC1C | O=C1CCCO1 | 132.115 | 27.5128 | -0.7333 | 4 | 1 |
73,683 | 2.28353 | 1.78383 | 1.36944 | 1.672 | 76.48 | -0.2408 | 0.0773 | 0.3182 | 1,043.1857 | 0.18483 | -424.24103 | -424.233064 | -424.23212 | -424.273358 | 31.539 | CC12CCOC1COC2 | CC12CCOC1COC2 | true | CC12CCCC1CCC2 | C1CC2COCC2O1 | 128.171 | 33.283 | 0.8118 | 2 | 0 |
29,037 | 2.53417 | 1.78095 | 1.25318 | 3.2312 | 77.78 | -0.2425 | -0.0772 | 0.1653 | 1,003.1366 | 0.112999 | -416.846352 | -416.838576 | -416.837631 | -416.878727 | 28.556 | CC1=NC=CC=NC1=O | Cc1ncccnc1=O | false | CC1CCCCCC1C | O=c1cncccn1 | 122.127 | 33.039 | 0.14522 | 3 | 0 |
39,265 | 2.36233 | 2.14808 | 1.51624 | 1.3746 | 80.9 | -0.2347 | 0.0833 | 0.3181 | 959.0334 | 0.186692 | -387.078605 | -387.071732 | -387.070788 | -387.109316 | 29.776 | C1C2COC3CCC12C3 | C1CC23CC1OCC2C3 | false | C1CC2CC23CCC1C3 | C1CC23CC1OCC2C3 | 124.183 | 34.131 | 1.5754 | 1 | 0 |
114,200 | 2.59145 | 1.23529 | 0.99117 | 2.5684 | 78.59 | -0.2307 | 0.07 | 0.3007 | 1,279.3789 | 0.181323 | -424.191365 | -424.18199 | -424.181046 | -424.225815 | 35.445 | CC1C(CO)OC11CC1 | CC1C(CO)OC12CC2 | false | CCC1CC2(CC2)C1C | C1CC2(CC2)O1 | 128.171 | 33.0878 | 0.5462 | 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 |
108,565 | 3.3258 | 1.36904 | 1.2011 | 0.9638 | 77.48 | -0.2224 | 0.0762 | 0.2986 | 1,093.3154 | 0.173286 | -403.100639 | -403.092963 | -403.092019 | -403.132692 | 30.805 | OCC12CCN3CC1C23 | OCC12CCN3CC1C32 | false | CCC12CCC3CC1C32 | C1CN2CC3C1C32 | 125.171 | 32.9868 | -0.3172 | 2 | 1 |
40,636 | 3.4375 | 1.21628 | 1.18119 | 2.8826 | 80.56 | -0.2136 | 0.0097 | 0.2232 | 1,136.8114 | 0.161425 | -382.012243 | -382.00466 | -382.003715 | -382.044935 | 29.703 | C1NC1C1C2C=CCN12 | C1=CC2C(C3CN3)N2C1 | false | C1CC2C(C1)C2C1CC1 | C1=CC2C(C3CN3)N2C1 | 122.171 | 35.2127 | -0.4192 | 2 | 1 |
92,727 | 3.14689 | 1.29255 | 1.02389 | 1.4231 | 88.47 | -0.2183 | 0.0245 | 0.2428 | 1,256.5918 | 0.19555 | -367.215494 | -367.206694 | -367.20575 | -367.248496 | 34.614 | CC1CC=C(C)C2NC12 | CC1=CCC(C)C2NC12 | false | CC1CCC(C)C2CC12 | C1=CC2NC2CC1 | 123.199 | 38.2497 | 1.3129 | 1 | 1 |
131,678 | 2.71537 | 1.49412 | 0.96956 | 2.2175 | 67.45 | -0.2574 | -0.0748 | 0.1827 | 1,115.6056 | 0.101805 | -470.003387 | -469.995578 | -469.994634 | -470.036178 | 28.12 | OCC1=CN=NNC1=O | O=c1[nH]nncc1CO | false | CCC1CCCCC1C | O=c1ccnn[nH]1 | 127.103 | 28.5755 | -1.3428 | 4 | 2 |
115,429 | 4.61788 | 0.91347 | 0.84947 | 2.2495 | 78.83 | -0.2466 | 0.0387 | 0.2853 | 1,398.4491 | 0.157631 | -422.980138 | -422.970808 | -422.969863 | -423.015194 | 33.743 | COC1COC(C1)C#C | C#CC1CC(OC)CO1 | false | CCC1CCC(CC)C1 | C1CCOC1 | 126.155 | 33.987 | 0.4235 | 2 | 0 |
29,536 | 3.15585 | 1.51137 | 1.03523 | 1.4882 | 71.73 | -0.1894 | 0.0436 | 0.233 | 1,086.5973 | 0.12601 | -437.898462 | -437.890446 | -437.889502 | -437.931325 | 29.456 | OC1=CNC2=C1COC2 | Oc1c[nH]c2c1COC2 | false | CC1CCC2CCCC12 | c1cc2c([nH]1)COC2 | 125.127 | 30.9505 | 0.7505 | 2 | 2 |
65,978 | 2.43319 | 1.38974 | 1.29201 | 3.3745 | 79.49 | -0.2349 | -0.0196 | 0.2153 | 1,123.5055 | 0.169265 | -403.12199 | -403.112968 | -403.112024 | -403.155809 | 34.103 | CC1(CCC1=O)N1CC1 | CC1(N2CC2)CCC1=O | false | CC1CCC1(C)C1CC1 | O=C1CCC1N1CC1 | 125.171 | 34.219 | 0.4236 | 2 | 0 |
43,553 | 2.33929 | 1.53233 | 1.02106 | 5.7545 | 74.65 | -0.2593 | 0.0021 | 0.2614 | 1,118.4779 | 0.100046 | -395.690152 | -395.681659 | -395.680715 | -395.723715 | 30.782 | N=C1NC(C#C)C1C#N | C#CC1NC(=N)C1C#N | false | CCC1CC(C)C1CC | N=C1CCN1 | 119.127 | 32.5864 | -0.29155 | 2 | 2 |
87,264 | 4.76346 | 0.67897 | 0.65437 | 4.0591 | 73.4 | -0.243 | -0.016 | 0.227 | 1,693.9168 | 0.155717 | -460.148143 | -460.138178 | -460.137234 | -460.183882 | 35.968 | OC1CC1(O)CCC=O | O=CCCC1(O)CC1O | false | CCCCC1(C)CC1C | C1CC1 | 130.143 | 30.8716 | -0.5388 | 3 | 2 |
120,886 | 4.75538 | 0.74684 | 0.70707 | 1.4026 | 79.02 | -0.2477 | 0.0797 | 0.3275 | 1,620.3393 | 0.181353 | -424.184825 | -424.175258 | -424.174313 | -424.219486 | 35.886 | OCCC1CC2(O)CC12 | OCCC1CC2(O)CC12 | true | CCCC1CC2(C)CC12 | C1CC2CC12 | 128.171 | 32.8666 | 0.1397 | 2 | 2 |
8,216 | 5.19154 | 1.21498 | 1.07934 | 2.8654 | 65.67 | -0.2463 | 0.0237 | 0.2699 | 1,110.0009 | 0.1414 | -400.984655 | -400.976294 | -400.97535 | -401.018568 | 29.02 | CC(=N)OC1COC1 | CC(=N)OC1COC1 | true | CC(C)CC1CCC1 | C1COC1 | 115.132 | 29.0927 | 0.39897 | 3 | 1 |
76,563 | 2.74051 | 1.27318 | 1.22423 | 1.2039 | 86.72 | -0.2042 | 0.0186 | 0.2229 | 1,185.0524 | 0.181561 | -387.085206 | -387.075942 | -387.074998 | -387.119185 | 34.673 | CC1C(C)C11OCC=C1 | CC1C(C)C12C=CCO2 | false | CC1C(C)C12CCCC2 | C1=CC2(CC2)OC1 | 124.183 | 36.151 | 1.5974 | 1 | 0 |
44,455 | 4.0855 | 1.40927 | 1.27666 | 2.834 | 77.44 | -0.2585 | 0.0211 | 0.2796 | 1,018.1567 | 0.150321 | -401.893934 | -401.887356 | -401.886411 | -401.924759 | 27.831 | N=C1CC2C3CC2(C3)O1 | N=C1CC2C3CC2(C3)O1 | true | CC1CC2C3CC2(C1)C3 | N=C1CC2C3CC2(C3)O1 | 123.155 | 32.3737 | 1.16257 | 2 | 1 |
110,794 | 2.65842 | 1.48599 | 1.24061 | 4.4285 | 63.51 | -0.2544 | 0.0391 | 0.2935 | 1,030.5685 | 0.125581 | -475.040789 | -475.032964 | -475.03202 | -475.07396 | 29.288 | OCC1C2NC(=O)OC12 | O=C1NC2C(CO)C2O1 | false | CCC1C2CC(C)CC12 | O=C1NC2CC2O1 | 129.115 | 27.7685 | -0.9145 | 3 | 2 |
92,048 | 2.70397 | 1.50999 | 1.06628 | 1.1602 | 85.69 | -0.2225 | 0.0201 | 0.2426 | 1,189.0404 | 0.182641 | -387.088249 | -387.079653 | -387.078709 | -387.121118 | 33.975 | CC1OC2CC2C=C1C | CC1=CC2CC2OC1C | false | CC1CC2CC2CC1C | C1=CC2CC2OC1 | 124.183 | 36.199 | 1.7399 | 1 | 0 |
26,128 | 2.49822 | 1.52292 | 0.98472 | 1.7642 | 75.75 | -0.1885 | 0.0209 | 0.2093 | 1,184.333 | 0.147962 | -439.108569 | -439.099702 | -439.098758 | -439.142084 | 33.81 | CC(O)C1=C(N)C=CO1 | CC(O)c1occc1N | false | CC(C)C1CCCC1C | c1ccoc1 | 127.143 | 33.7542 | 0.9151 | 3 | 2 |
119,745 | 2.68528 | 0.94715 | 0.75406 | 1.3138 | 89.72 | -0.2175 | 0.0344 | 0.2519 | 1,579.6593 | 0.205416 | -388.31311 | -388.302841 | -388.301897 | -388.349126 | 37.246 | CC1=C(CCO)CCC1 | CC1=C(CCO)CCC1 | true | CCCC1CCCC1C | C1=CCCC1 | 126.199 | 38.2538 | 1.8692 | 1 | 1 |
68,587 | 2.01907 | 1.83771 | 1.54092 | 1.2547 | 84.66 | -0.2507 | 0.0699 | 0.3205 | 1,057.4082 | 0.205975 | -388.292242 | -388.283288 | -388.282344 | -388.324685 | 36.626 | CC12CC(CC1)C2(C)O | CC12CCC(C1)C2(C)O | false | CC12CCC(C1)C2(C)C | C1CC2CC1C2 | 126.199 | 36.0718 | 1.5574 | 1 | 1 |
50,731 | 2.55946 | 1.50242 | 0.98306 | 1.6927 | 75.35 | -0.2272 | -0.0171 | 0.2101 | 1,174.0346 | 0.151054 | -435.302113 | -435.294019 | -435.293075 | -435.335057 | 30.427 | N=CN1CCNCC1=O | N=CN1CCNCC1=O | true | CCC1CCCCC1C | O=C1CNCCN1 | 127.147 | 33.3664 | -0.97473 | 3 | 2 |
65,219 | 3.2036 | 1.24118 | 1.02719 | 1.6633 | 82.56 | -0.2356 | 0.0292 | 0.2648 | 1,227.5191 | 0.182725 | -387.086627 | -387.078019 | -387.077075 | -387.119914 | 33.382 | CC1(CO1)C1CC=CC1 | CC1(C2CC=CC2)CO1 | false | CC1(C2CCCC2)CC1 | C1=CCC(C2CO2)C1 | 124.183 | 36.221 | 1.7415 | 1 | 0 |
103,061 | 2.4804 | 1.45037 | 1.09871 | 3.6175 | 76.62 | -0.2712 | 0.0225 | 0.2937 | 1,135.8726 | 0.148116 | -401.925006 | -401.916472 | -401.915528 | -401.958487 | 31.971 | OCC1(C#N)C2CCC12 | N#CC1(CO)C2CCC21 | false | CCC1(CC)C2CCC21 | C1CC2CC12 | 123.155 | 31.3458 | 0.52848 | 2 | 1 |
63,164 | 2.24047 | 1.58045 | 1.27356 | 1.4402 | 85.15 | -0.2326 | 0.0736 | 0.3061 | 1,148.0511 | 0.205557 | -388.296206 | -388.286637 | -388.285693 | -388.329669 | 37.372 | CC1(C)C2CCCC12O | CC1(C)C2CCCC21O | false | CC1(C)C2CCCC21C | C1CC2CC2C1 | 126.199 | 36.0718 | 1.5574 | 1 | 1 |
47,206 | 2.69401 | 1.7415 | 1.15665 | 3.6193 | 76.38 | -0.2385 | 0.0061 | 0.2446 | 1,043.3428 | 0.138991 | -418.030903 | -418.02335 | -418.022406 | -418.06306 | 29.233 | O=C1NCC=CC11CN1 | O=C1NCC=CC12CN2 | false | CC1CCCCC12CC2 | O=C1NCC=CC12CN2 | 124.143 | 32.8834 | -0.9856 | 2 | 2 |
107,218 | 3.80282 | 1.2096 | 1.0867 | 1.3918 | 77.94 | -0.2261 | 0.0693 | 0.2954 | 1,164.4322 | 0.172203 | -403.100195 | -403.092117 | -403.091173 | -403.132742 | 31.953 | OCC12CC1N1CC1C2 | OCC12CC3CN3C1C2 | false | CCC12CC3CC3C1C2 | C1C2CC2N2CC12 | 125.171 | 33.0348 | -0.1747 | 2 | 1 |
91,583 | 2.5278 | 1.18897 | 1.02576 | 2.721 | 79.09 | -0.2347 | -0.0239 | 0.2108 | 1,262.3813 | 0.169494 | -403.115602 | -403.106443 | -403.105499 | -403.150319 | 33.632 | CC1CN2CC12CC=O | CC1CN2CC12CC=O | true | CCCC12CC1CC2C | C1CN2CC12 | 125.171 | 34.149 | 0.2795 | 2 | 0 |
32,349 | 4.79631 | 1.027 | 0.85156 | 5.8836 | 77.4 | -0.204 | -0.0523 | 0.1517 | 1,301.9483 | 0.125218 | -437.932153 | -437.924157 | -437.923213 | -437.964799 | 30.113 | CNC1=COC(=O)C=C1 | CNc1ccc(=O)oc1 | false | CCC1CCC(C)CC1 | O=c1cccco1 | 125.127 | 34.5247 | 0.6815 | 3 | 1 |
46,882 | 2.93847 | 1.47981 | 1.10948 | 4.666 | 79.73 | -0.2354 | -0.0516 | 0.1838 | 1,094.8113 | 0.150424 | -401.952571 | -401.945066 | -401.944122 | -401.984847 | 29.43 | O=C1CCC2NC2C=C1 | O=C1C=CC2NC2CC1 | false | CC1CCC2CC2CC1 | O=C1C=CC2NC2CC1 | 123.155 | 34.0927 | 0.2459 | 2 | 1 |
87,403 | 2.09909 | 1.49268 | 1.12346 | 1.9552 | 78.74 | -0.2474 | 0.0759 | 0.3233 | 1,212.7418 | 0.179632 | -424.203538 | -424.193773 | -424.192829 | -424.237966 | 36.221 | CC1OC11C(C)OC1C | CC1OC(C)C12OC2C | false | CC1CC(C)C12CC2C | C1OCC12CO2 | 128.171 | 33.287 | 0.9511 | 2 | 0 |
59,259 | 2.54986 | 1.27604 | 1.05663 | 1.6596 | 79.1 | -0.2288 | 0.0764 | 0.3052 | 1,249.984 | 0.18046 | -424.186036 | -424.176375 | -424.17543 | -424.22049 | 36.212 | CC(O)C1C2COC12C | CC(O)C1C2COC21C | false | CC(C)C1C2CCC21C | C1OC2CC12 | 128.171 | 33.0178 | 0.4021 | 2 | 1 |
112,482 | 2.58694 | 1.09159 | 0.84588 | 2.0735 | 75.52 | -0.2326 | 0.0148 | 0.2474 | 1,390.2713 | 0.157566 | -456.317704 | -456.307435 | -456.30649 | -456.353539 | 36.036 | CN=C1NC(CO)C1O | CN=C1NC(CO)C1O | true | CCC1CC(CC)C1C | N=C1CCN1 | 130.147 | 33.3753 | -1.6603 | 3 | 3 |
56,606 | 3.10822 | 0.93358 | 0.93175 | 5.4434 | 72.46 | -0.2919 | 0.0214 | 0.3133 | 1,351.0752 | 0.146399 | -439.074866 | -439.065392 | -439.064448 | -439.109533 | 34.535 | OC(C#N)C(O)C1CC1 | N#CC(O)C(O)C1CC1 | false | CCC(C)C(C)C1CC1 | C1CC1 | 127.143 | 30.3506 | -0.35822 | 3 | 2 |
48,054 | 3.13484 | 1.08796 | 0.94035 | 1.2163 | 65.46 | -0.2545 | -0.1213 | 0.1332 | 1,229.8123 | 0.098364 | -473.808685 | -473.799814 | -473.79887 | -473.84382 | 29.747 | O=CC(=O)C(=O)C1CN1 | O=CC(=O)C(=O)C1CN1 | true | CCC(C)C(C)C1CC1 | C1CN1 | 127.099 | 27.8687 | -1.7047 | 4 | 1 |
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