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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
123,786 | 5.2198 | 0.97031 | 0.84756 | 3.8284 | 79.21 | -0.1943 | 0.0465 | 0.2407 | 1,346.8384 | 0.150404 | -398.125129 | -398.117117 | -398.116173 | -398.158371 | 30.512 | C1CC1NC1=CC=NN1 | c1cc(NC2CC2)[nH]n1 | false | C1CCC(CC2CC2)C1 | c1cc(NC2CC2)[nH]n1 | 123.159 | 35.2324 | 0.984 | 2 | 2 |
4,136 | 5.4415 | 1.3026 | 1.26087 | 0.3516 | 70.3 | -0.2309 | 0.0224 | 0.2533 | 1,002.9025 | 0.130468 | -379.795581 | -379.788129 | -379.787185 | -379.8271 | 28.317 | CC1C2NC1C2=NO | CC1C2NC1C2=NO | true | CCC1C2CC1C2C | N=C1C2CC1N2 | 112.132 | 29.0972 | -0.1933 | 3 | 2 |
42,332 | 3.08653 | 0.89325 | 0.72597 | 3.9019 | 75.18 | -0.2931 | -0.1132 | 0.18 | 1,439.6249 | 0.075876 | -435.447239 | -435.438904 | -435.43796 | -435.481502 | 28.209 | O=C(C#CC#N)C1CO1 | N#CC#CC(=O)C1CO1 | false | CCCCC(C)C1CC1 | C1CO1 | 121.095 | 28.136 | -0.51872 | 3 | 0 |
69,700 | 3.88444 | 1.31984 | 1.20862 | 3.9512 | 75.62 | -0.2326 | 0.0273 | 0.2599 | 1,069.9507 | 0.148195 | -401.932515 | -401.924797 | -401.923853 | -401.96444 | 30.573 | CC12CC1C1C2NC1=O | CC12CC1C1C(=O)NC12 | false | CC1CC2C1C1CC21C | O=C1NC2C3CC3C12 | 123.155 | 31.6347 | 0.1408 | 1 | 1 |
128,939 | 7.27856 | 0.75619 | 0.69421 | 5.4532 | 72.91 | -0.2164 | 0.0148 | 0.2312 | 1,507.5702 | 0.115054 | -413.008364 | -413.00023 | -412.999286 | -413.042482 | 28.948 | N#CCNC1=NNC=C1 | N#CCNc1cc[nH]n1 | false | CCCCC1CCCC1 | c1cn[nH]c1 | 122.131 | 32.6904 | 0.34518 | 3 | 2 |
8,439 | 2.70496 | 2.04756 | 1.74422 | 1.668 | 77.71 | -0.2245 | 0.0782 | 0.3027 | 914.7076 | 0.187739 | -329.095419 | -329.086863 | -329.085919 | -329.127436 | 33.538 | CC12CN1CC2(C)C | CC1(C)CN2CC21C | false | CC1(C)CC2CC21C | C1CN2CC12 | 111.188 | 33.759 | 1.1005 | 1 | 0 |
101,767 | 4.12677 | 0.61053 | 0.54921 | 2.3007 | 79.57 | -0.2444 | 0.0344 | 0.2788 | 1,986.7509 | 0.19174 | -441.522955 | -441.511415 | -441.510471 | -441.56135 | 40.16 | CC(CO)CCC(N)=O | CC(CO)CCC(N)=O | true | CCC(C)CCC(C)C | 131.175 | 34.6782 | -0.1197 | 2 | 2 | |
89,003 | 3.48736 | 0.99154 | 0.85161 | 2.7987 | 83.13 | -0.2157 | 0.0825 | 0.2982 | 1,427.3852 | 0.194021 | -404.293831 | -404.28452 | -404.283576 | -404.328653 | 34.371 | CN1CC1CC1CCO1 | CN1CC1CC1CCO1 | true | CC1CC1CC1CCC1 | C1CC(CC2CN2)O1 | 127.187 | 35.392 | 0.4794 | 2 | 0 |
23,440 | 3.94555 | 1.13997 | 1.00177 | 1.0404 | 81.4 | -0.2381 | 0.004 | 0.2421 | 1,201.0943 | 0.148468 | -401.908501 | -401.90073 | -401.899785 | -401.940993 | 30.369 | ON=C1CC2CC=CC12 | ON=C1CC2CC=CC12 | true | CCC1CC2CCCC12 | N=C1CC2CC=CC12 | 123.155 | 34.5755 | 1.4126 | 2 | 1 |
106,001 | 2.74861 | 1.58209 | 1.20652 | 2.2252 | 67.62 | -0.2161 | 0.0547 | 0.2708 | 1,024.3914 | 0.123033 | -437.741236 | -437.733463 | -437.732519 | -437.77358 | 29.93 | OCC12C3C4N3C1C24O | OCC12C3C4N3C1C42O | false | CCC12C3C4C3C1(C)C42 | C12C3C1N1C2C31 | 125.127 | 27.6716 | -1.8416 | 3 | 2 |
34,267 | 4.26425 | 1.36354 | 1.23812 | 5.8585 | 70.39 | -0.2325 | -0.0044 | 0.228 | 993.0932 | 0.114631 | -416.761749 | -416.755027 | -416.754083 | -416.792853 | 26.552 | N#CC12OC3CNC1C23 | N#CC12OC3CNC1C32 | false | CCC12CC3CCC1C32 | C1NC2C3OC1C23 | 122.127 | 28.4977 | -0.75082 | 3 | 1 |
95,053 | 2.23433 | 1.95012 | 1.24691 | 3.3125 | 75.67 | -0.2039 | 0.0307 | 0.2346 | 1,038.7557 | 0.161283 | -419.229975 | -419.221911 | -419.220967 | -419.262539 | 30.968 | CN1CCC2NC(=O)C12 | CN1CCC2NC(=O)C21 | false | CC1CCC2CC(C)C12 | O=C1NC2CCNC12 | 126.159 | 32.9657 | -0.8111 | 2 | 1 |
127,474 | 3.20396 | 1.2153 | 0.92566 | 1.6467 | 73.62 | -0.2065 | 0.0061 | 0.2126 | 1,249.0365 | 0.137408 | -451.328702 | -451.319595 | -451.318651 | -451.36364 | 32.467 | CN1N=C(N)C(CO)=N1 | Cn1nc(N)c(CO)n1 | false | CCC1CC(C)CC1C | c1cn[nH]n1 | 128.135 | 31.3382 | -1.1104 | 5 | 2 |
72,822 | 2.65273 | 1.56116 | 1.29887 | 5.0376 | 70.99 | -0.2368 | 0.0059 | 0.2427 | 1,038.0064 | 0.149259 | -439.103648 | -439.095789 | -439.094844 | -439.136035 | 30.071 | CC12CNC1C(=O)OC2 | CC12CNC1C(=O)OC2 | true | CC1CCC2(C)CCC12 | O=C1OCC2CNC12 | 127.143 | 30.8567 | -0.4787 | 3 | 1 |
112,710 | 2.99264 | 1.0058 | 0.90558 | 1.2866 | 88.62 | -0.2586 | 0.0678 | 0.3264 | 1,465.0567 | 0.22915 | -389.5167 | -389.506466 | -389.505522 | -389.551865 | 39.008 | CCC1CC(C)C(O)C1 | CCC1CC(C)C(O)C1 | true | CCC1CC(C)C(C)C1 | C1CCCC1 | 128.215 | 38.1858 | 1.8034 | 1 | 1 |
112,815 | 2.30214 | 1.09801 | 0.86558 | 1.6325 | 89.09 | -0.2372 | 0.0781 | 0.3153 | 1,508.3335 | 0.227393 | -389.491761 | -389.480907 | -389.479963 | -389.528526 | 39.611 | CCC1OC(C)C1CC | CCC1OC(C)C1CC | true | CCC1CC(C)C1CC | C1COC1 | 128.215 | 38.407 | 2.2099 | 1 | 0 |
122,471 | 3.58022 | 0.69502 | 0.62004 | 2.1227 | 83.58 | -0.247 | 0.0359 | 0.2828 | 1,821.0685 | 0.168679 | -403.072402 | -403.062231 | -403.061286 | -403.108651 | 36.104 | COCCC1NC1C#C | C#CC1NC1CCOC | false | CCCCC1CC1CC | C1CN1 | 125.171 | 36.0377 | -0.0035 | 2 | 1 |
121,180 | 2.50028 | 0.98919 | 0.76995 | 4.3786 | 79.22 | -0.2774 | 0.0008 | 0.2782 | 1,516.9338 | 0.170241 | -403.145052 | -403.135366 | -403.134421 | -403.180892 | 34.088 | CCCC1COC1C#N | CCCC1COC1C#N | true | CCCC1CCC1CC | C1COC1 | 125.171 | 33.751 | 1.32508 | 2 | 0 |
26,014 | 4.88236 | 0.96782 | 0.8206 | 2.7638 | 66.19 | -0.235 | 0.0105 | 0.2455 | 1,311.3138 | 0.113264 | -454.010618 | -454.002189 | -454.001245 | -454.045651 | 29.44 | NC(=O)CC1=COC=N1 | NC(=O)Cc1cocn1 | false | CC(C)CC1CCCC1 | c1cocn1 | 126.115 | 29.4014 | -0.2976 | 3 | 1 |
14,716 | 9.96934 | 0.62099 | 0.59107 | 5.647 | 77.1 | -0.2774 | -0.0501 | 0.2273 | 1,793.5582 | 0.116946 | -362.638332 | -362.629363 | -362.628419 | -362.672991 | 29.896 | CCOCC#CC#N | CCOCC#CC#N | true | CCCCCCCC | 109.128 | 29.882 | 0.54988 | 2 | 0 | |
5,767 | 5.96203 | 1.39996 | 1.22521 | 3.2071 | 72.6 | -0.1915 | 0.0423 | 0.2338 | 981.4739 | 0.133388 | -342.789384 | -342.782445 | -342.781501 | -342.821102 | 26.365 | C1NC1C1=CC=CN1 | c1c[nH]c(C2CN2)c1 | false | C1CCC(C2CC2)C1 | c1c[nH]c(C2CN2)c1 | 108.144 | 31.5364 | 0.659 | 1 | 2 |
25,767 | 4.23269 | 1.03117 | 0.83775 | 3.3004 | 80.56 | -0.2343 | -0.0471 | 0.1873 | 1,359.3532 | 0.134651 | -421.889858 | -421.880919 | -421.879974 | -421.924075 | 31.844 | CC(=O)C1=CC(C)=CO1 | CC(=O)c1cc(C)co1 | false | CC1CCC(C(C)C)C1 | c1ccoc1 | 124.139 | 33.4495 | 1.79062 | 2 | 0 |
57,245 | 2.0803 | 1.45446 | 1.22377 | 3.1044 | 69.18 | -0.2835 | -0.0909 | 0.1926 | 1,083.0467 | 0.096347 | -436.664906 | -436.655158 | -436.654214 | -436.699983 | 34.109 | CC(O)(C#N)C(=O)C#C | C#CC(=O)C(C)(O)C#N | false | CCC(C)C(C)(C)CC | 123.111 | 30.0768 | -0.53672 | 3 | 1 | |
5,307 | 4.41354 | 1.5396 | 1.18905 | 0.7508 | 70.9 | -0.2006 | 0.038 | 0.2386 | 1,001.3511 | 0.143467 | -363.901528 | -363.893756 | -363.892812 | -363.933737 | 29.544 | CC(O)C1=CC=CN1 | CC(O)c1ccc[nH]1 | false | CC(C)C1CCCC1 | c1cc[nH]c1 | 111.144 | 31.4265 | 1.068 | 1 | 2 |
77,018 | 2.26419 | 1.18964 | 0.93241 | 1.1186 | 87.44 | -0.2422 | 0.0454 | 0.2876 | 1,328.8942 | 0.156001 | -348.6773 | -348.66731 | -348.666366 | -348.712446 | 36.967 | CC1C(CC#C)C1C#C | C#CCC1C(C)C1C#C | false | CCCC1C(C)C1CC | C1CC1 | 118.179 | 38.427 | 1.525 | 0 | 0 |
73,294 | 2.90039 | 1.83409 | 1.31037 | 1.2341 | 74.91 | -0.2363 | 0.0756 | 0.3119 | 1,003.6727 | 0.158496 | -422.973034 | -422.965237 | -422.964293 | -423.004606 | 31.509 | CC12COC3(C)C1OC23 | CC12COC3(C)C1OC23 | true | CC12CCC3(C)C1CC23 | C1OC2C3OC2C13 | 126.155 | 31.125 | 0.5626 | 2 | 0 |
132,810 | 2.33117 | 1.86961 | 1.03752 | 3.2558 | 64.09 | -0.2325 | -0.0166 | 0.2159 | 1,028.5761 | 0.089534 | -497.898681 | -497.891386 | -497.890442 | -497.930218 | 28.045 | OC1=CN=CC(O)=C1F | Oc1cncc(O)c1F | false | CC1CCCC(C)C1C | c1ccncc1 | 129.09 | 27.5246 | 0.6319 | 3 | 2 |
121,871 | 2.40767 | 1.14336 | 0.90419 | 5.7567 | 73.34 | -0.2366 | 0.012 | 0.2485 | 1,357.866 | 0.168564 | -477.446194 | -477.435561 | -477.434617 | -477.482583 | 37.725 | CC(OCCO)C(N)=O | CC(OCCO)C(N)=O | true | CCCCC(C)C(C)C | 133.147 | 31.6942 | -1.1309 | 3 | 2 | |
81,452 | 2.66401 | 1.77982 | 1.43014 | 1.7508 | 66.75 | -0.253 | 0.0638 | 0.3168 | 943.7693 | 0.136401 | -458.910618 | -458.903361 | -458.902417 | -458.942046 | 29.096 | OC1C2CC3(CO3)C1O2 | OC1C2CC3(CO3)C1O2 | true | CC1C2CC1C1(CC1)C2 | C1C2CC3(CO3)C1O2 | 128.127 | 27.9678 | -0.7126 | 3 | 1 |
36,550 | 3.84765 | 0.76103 | 0.66324 | 2.0692 | 76.8 | -0.2653 | 0.0022 | 0.2675 | 1,652.767 | 0.134481 | -417.993253 | -417.984015 | -417.98307 | -418.028953 | 32.173 | N#CCN=COC1CC1 | N#CCN=COC1CC1 | true | CCCCCCC1CC1 | C1CC1 | 124.143 | 33.079 | 0.71728 | 3 | 0 |
68,114 | 4.32292 | 1.00698 | 0.99631 | 1.4323 | 83.07 | -0.2487 | 0.0814 | 0.3301 | 1,287.1796 | 0.182839 | -387.03125 | -387.022892 | -387.021948 | -387.064246 | 33.483 | OC12CC(C1)(C2)C1CC1 | OC12CC(C3CC3)(C1)C2 | false | CC12CC(C3CC3)(C1)C2 | C1CC1C12CC(C1)C2 | 124.183 | 33.9578 | 1.3114 | 1 | 1 |
14,596 | 5.356 | 0.81834 | 0.72636 | 3.2844 | 77.48 | -0.2588 | -0.037 | 0.2218 | 1,454.2544 | 0.09312 | -361.394156 | -361.385654 | -361.384709 | -361.428363 | 28.976 | N=COCC#CC#C | C#CC#CCOC=N | false | CCCCCCCC | 107.112 | 31.3447 | 0.24667 | 2 | 1 | |
26,278 | 3.58082 | 1.19432 | 0.94106 | 2.6617 | 75.64 | -0.249 | -0.0399 | 0.2091 | 1,218.738 | 0.137585 | -418.056486 | -418.048333 | -418.047389 | -418.09011 | 30.211 | CC(O)C1=CN=CN=C1 | CC(O)c1cncnc1 | false | CC(C)C1CCCCC1 | c1cncnc1 | 124.143 | 32.6658 | 0.5299 | 3 | 1 |
79,616 | 2.40967 | 1.87754 | 1.48815 | 2.5745 | 68.23 | -0.2326 | -0.0511 | 0.1815 | 931.9225 | 0.124051 | -437.834024 | -437.826535 | -437.82559 | -437.866068 | 28.504 | CN1C2C3OC3C(=O)C12 | CN1C2C(=O)C3OC3C21 | false | CC1C2CC2C2C(C)C12 | O=C1C2NC2C2OC12 | 125.127 | 29.007 | -0.9809 | 3 | 0 |
54,242 | 2.43512 | 1.46047 | 1.33777 | 2.9744 | 62.7 | -0.2528 | -0.0015 | 0.2513 | 1,019.0241 | 0.111759 | -491.104888 | -491.096065 | -491.095121 | -491.138802 | 31.991 | NC(=O)C1(O)COC1=N | N=C1OCC1(O)C(N)=O | false | CC(C)C1(C)CCC1C | N=C1CCO1 | 130.103 | 27.8229 | -1.78973 | 4 | 3 |
1,031 | 7.99151 | 1.98603 | 1.59071 | 4.6613 | 58.98 | -0.2273 | -0.0298 | 0.1975 | 713.4916 | 0.092211 | -323.427722 | -323.421948 | -323.421004 | -323.457314 | 21.21 | O=CC1=CNC=C1 | O=Cc1cc[nH]c1 | false | CCC1CCCC1 | c1cc[nH]c1 | 95.101 | 26.1802 | 0.8272 | 1 | 1 |
126,916 | 3.26045 | 1.05076 | 0.83391 | 3.2647 | 71.45 | -0.2266 | 0.0114 | 0.2381 | 1,368.1 | 0.137009 | -451.313641 | -451.304857 | -451.303913 | -451.348059 | 31.747 | CCNC1=C(O)NN=N1 | CCNc1nn[nH]c1O | false | CCCC1CCCC1C | c1c[nH]nn1 | 128.135 | 32.2112 | -0.0579 | 4 | 3 |
23,221 | 2.87646 | 1.52605 | 1.20642 | 1.9437 | 68.18 | -0.2434 | -0.006 | 0.2374 | 1,024.4423 | 0.124603 | -474.941962 | -474.934414 | -474.93347 | -474.973932 | 29.572 | ON=C1C2CC(O2)C1O | ON=C1C2CC(O2)C1O | true | CCC1C2CC(C2)C1C | N=C1CC2CC1O2 | 129.115 | 28.5063 | -0.6514 | 4 | 2 |
124,614 | 2.45718 | 1.39362 | 1.11151 | 4.7613 | 81.16 | -0.2421 | 0.0078 | 0.2499 | 1,202.2259 | 0.170973 | -399.348114 | -399.338753 | -399.337809 | -399.38268 | 34.119 | CC(C)N1N=NC=C1C | Cc1cnnn1C(C)C | false | CC(C)C1CCCC1C | c1c[nH]nn1 | 125.175 | 35.144 | 1.16742 | 3 | 0 |
115,547 | 2.36184 | 1.20148 | 1.05475 | 1.4025 | 85.7 | -0.2465 | 0.0524 | 0.2989 | 1,291.3961 | 0.179738 | -387.040523 | -387.030422 | -387.029478 | -387.075337 | 37.503 | COC1CCC1(C)C#C | C#CC1(C)CCC1OC | false | CCC1CCC1(C)CC | C1CCC1 | 124.183 | 36.971 | 1.4347 | 1 | 0 |
42,077 | 2.78977 | 1.71011 | 1.17616 | 2.0154 | 72.2 | -0.2483 | -0.0074 | 0.2409 | 1,018.2053 | 0.125302 | -437.825901 | -437.818185 | -437.817241 | -437.857952 | 29.054 | C1OCC#CCN=CO1 | C1#CCOCOC=NC1 | false | C1CCCCCCCC1 | C1#CCOCOC=NC1 | 125.127 | 33.039 | 0.0224 | 3 | 0 |
84,733 | 2.5515 | 1.70699 | 1.11279 | 2.7718 | 83 | -0.2119 | -0.0236 | 0.1883 | 1,093.0459 | 0.149399 | -401.999464 | -401.991324 | -401.99038 | -402.032239 | 30.851 | CN1C=CC=CCC1=O | CN1C=CC=CCC1=O | true | CC1CCCCCC1C | O=C1CC=CC=CN1 | 123.155 | 35.667 | 0.9184 | 1 | 0 |
78,856 | 3.38702 | 1.58399 | 1.36791 | 2.8259 | 73.41 | -0.2205 | 0.0726 | 0.2931 | 983.8135 | 0.148277 | -401.884799 | -401.877504 | -401.876559 | -401.916058 | 29.813 | CC1C2C3N2C2C1C32O | CC1C2C3N2C2C1C32O | true | CC1C2C3C2C2(C)C1C32 | C1C2C3C2N2C1C32 | 123.155 | 30.8068 | -0.568 | 2 | 1 |
721 | 6.27422 | 5.98676 | 3.06356 | 3.9853 | 48.99 | -0.2329 | -0.0503 | 0.1826 | 412.1508 | 0.076104 | -264.226909 | -264.222683 | -264.221738 | -264.254291 | 15.478 | C1=CN=NC=C1 | c1ccnnc1 | false | C1CCCCC1 | c1ccnnc1 | 80.09 | 22.032 | 0.4766 | 2 | 0 |
42,484 | 4.51757 | 0.75543 | 0.67403 | 4.3081 | 68.77 | -0.2691 | -0.0724 | 0.1967 | 1,582.3147 | 0.112003 | -453.939645 | -453.930867 | -453.929922 | -453.974883 | 29.999 | O=C(OCC1CN1)C#N | N#CC(=O)OCC1CN1 | false | CCC(C)CCC1CC1 | C1CN1 | 126.115 | 28.3627 | -0.97502 | 4 | 1 |
98,135 | 4.85771 | 0.87134 | 0.74228 | 3.5393 | 67.59 | -0.2485 | -0.0631 | 0.1854 | 1,462.9625 | 0.111463 | -491.130947 | -491.121508 | -491.120564 | -491.166319 | 31.551 | COC(=O)C(=O)NC=N | COC(=O)C(=O)NC=N | true | CCCC(C)C(C)CC | 130.103 | 28.9424 | -1.11733 | 4 | 2 | |
53,000 | 3.22478 | 0.95139 | 0.83889 | 2.0159 | 87.38 | -0.2303 | 0.0288 | 0.2591 | 1,471.0169 | 0.156949 | -385.836703 | -385.827154 | -385.82621 | -385.87263 | 34.346 | CC#CC12OC1CC2C | CC#CC12OC1CC2C | true | CCCC12CC1CC2C | C1CC2OC12 | 122.167 | 34.835 | 1.1871 | 1 | 0 |
131,805 | 5.51427 | 0.63547 | 0.60978 | 4.319 | 73.98 | -0.2546 | -0.0087 | 0.2459 | 1,783.7373 | 0.147649 | -439.072957 | -439.063991 | -439.063047 | -439.108316 | 31.529 | OCCCC1=CON=C1 | OCCCc1cnoc1 | false | CCCCC1CCCC1 | c1cnoc1 | 127.143 | 31.9098 | 0.5995 | 3 | 1 |
48,002 | 3.69237 | 0.74581 | 0.65788 | 2.1681 | 77.77 | -0.2732 | -0.079 | 0.1942 | 1,605.021 | 0.098521 | -436.64594 | -436.636964 | -436.63602 | -436.681447 | 29.837 | O=CC#CC1CN1C=O | O=CC#CC1CN1C=O | true | CCCCC1CC1CC | C1CN1 | 123.111 | 30.398 | -0.9707 | 2 | 0 |
68,959 | 2.42467 | 1.6357 | 1.19651 | 3.4292 | 77.96 | -0.2403 | -0.0268 | 0.2136 | 1,076.3108 | 0.147264 | -401.951442 | -401.943206 | -401.942262 | -401.984018 | 31.643 | CC12CC=CC1(N2)C=O | CC12CC=CC1(C=O)N2 | false | CCC12CCCC1(C)C2 | C1=CC2NC2C1 | 123.155 | 34.0927 | 0.2459 | 2 | 1 |
20,078 | 4.47498 | 1.6197 | 1.48481 | 1.7429 | 59.7 | -0.2559 | 0.0843 | 0.3402 | 875.096 | 0.131491 | -420.843638 | -420.836554 | -420.83561 | -420.87573 | 25.475 | C1OC1C1COCO1 | C1OCC(C2CO2)O1 | false | C1CCC(C2CC2)C1 | C1OCC(C2CO2)O1 | 116.116 | 25.432 | -0.2419 | 3 | 0 |
130,682 | 5.4701 | 1.35111 | 1.08349 | 1.1092 | 58.66 | -0.2349 | -0.027 | 0.2079 | 973.2858 | 0.067634 | -488.688341 | -488.682108 | -488.681164 | -488.719096 | 23.485 | O=C1NC2=C(O1)C=NO2 | O=c1[nH]c2oncc2o1 | false | CC1CC2CCCC2C1 | O=c1[nH]c2oncc2o1 | 126.071 | 26.8957 | 0.1091 | 4 | 1 |
2,199 | 3.82638 | 2.35032 | 1.71598 | 2.5618 | 61.64 | -0.241 | -0.0222 | 0.2188 | 778.6803 | 0.135525 | -325.779568 | -325.771919 | -325.770975 | -325.811299 | 27.383 | CC1NC(C)C1=O | CC1NC(C)C1=O | true | CC1CC(C)C1C | O=C1CNC1 | 99.133 | 27.0667 | -0.0643 | 2 | 1 |
93,685 | 3.09014 | 1.17179 | 1.0916 | 1.0386 | 88.41 | -0.2426 | 0.0217 | 0.2643 | 1,277.5854 | 0.205065 | -388.311517 | -388.302023 | -388.301079 | -388.345045 | 37.254 | CC1OCC(C)(C)C=C1 | CC1C=CC(C)(C)CO1 | false | CC1CCC(C)(C)CC1 | C1=CCOCC1 | 126.199 | 38.335 | 1.9875 | 1 | 0 |
104,301 | 2.91332 | 1.40456 | 1.23138 | 2.1965 | 70.23 | -0.2552 | 0.073 | 0.3282 | 1,077.5746 | 0.158547 | -460.144597 | -460.136092 | -460.135148 | -460.177482 | 32.643 | CC1(CO)OCC2OC12 | CC1(CO)OCC2OC21 | false | CCC1(C)CCC2CC21 | C1OCC2OC12 | 130.143 | 30.1038 | -0.465 | 3 | 1 |
88,427 | 2.94109 | 1.12932 | 1.00942 | 1.5496 | 79.94 | -0.2337 | 0.0865 | 0.3202 | 1,301.9949 | 0.180198 | -424.196372 | -424.18669 | -424.185746 | -424.23062 | 36.826 | CC1OC1C1(O)CC1C | CC1OC1C1(O)CC1C | true | CC1CC1C1(C)CC1C | C1CC1C1CO1 | 128.171 | 33.0658 | 0.5446 | 2 | 1 |
59,835 | 4.61205 | 0.57269 | 0.54822 | 1.5497 | 90.12 | -0.2297 | 0.0546 | 0.2843 | 2,075.696 | 0.180548 | -387.054673 | -387.044215 | -387.043271 | -387.091883 | 37.591 | CC(O)CC#CC1CC1 | CC(O)CC#CC1CC1 | true | CC(C)CCCC1CC1 | C1CC1 | 124.183 | 36.7978 | 1.1707 | 1 | 1 |
103,408 | 2.40953 | 1.36902 | 1.22552 | 2.6102 | 77.37 | -0.2487 | 0.0625 | 0.3112 | 1,148.0708 | 0.181276 | -424.189075 | -424.179542 | -424.178598 | -424.222829 | 36.531 | CC1(CO)C2CC2C1O | CC1(CO)C(O)C2CC21 | false | CCC1(C)C(C)C2CC21 | C1CC2CC12 | 128.171 | 32.7966 | -0.0044 | 2 | 2 |
55,311 | 2.43442 | 1.56324 | 1.10031 | 4.9318 | 71.89 | -0.261 | 0.0173 | 0.2783 | 1,110.1682 | 0.148428 | -439.083054 | -439.07486 | -439.073916 | -439.116154 | 31.136 | [O-]C(=O)C1CCC11C[NH2+]1 | O=C([O-])C1CCC12C[NH2+]2 | false | CC(C)C1CCC12CC2 | C1CC2(C1)C[NH2+]2 | 127.143 | 27.2544 | -2.5379 | 2 | 1 |
121,117 | 3.10907 | 1.03927 | 0.91733 | 0.5424 | 82.03 | -0.2533 | 0.0833 | 0.3366 | 1,416.8258 | 0.205612 | -425.445408 | -425.435576 | -425.434632 | -425.481 | 36.264 | CCOC1CCC(C)O1 | CCOC1CCC(C)O1 | true | CCCC1CCC(C)C1 | C1CCOC1 | 130.187 | 35.195 | 1.5479 | 2 | 0 |
41,386 | 2.58791 | 1.98781 | 1.35158 | 1.7383 | 81.5 | -0.2275 | 0.0088 | 0.2363 | 988.5273 | 0.161154 | -385.854437 | -385.847285 | -385.846341 | -385.885881 | 28.947 | C1CC23OCC2CC=C13 | C1=C2CCC23OCC3C1 | false | C1CC2CCC23CCC13 | C1=C2CCC23OCC3C1 | 122.167 | 34.107 | 1.4955 | 1 | 0 |
40,951 | 3.44789 | 1.22525 | 1.0804 | 2.0785 | 84.02 | -0.2423 | 0.0175 | 0.2598 | 1,193.5876 | 0.184916 | -387.087498 | -387.079541 | -387.078596 | -387.120173 | 31.288 | C1OCC11CCCC=C1 | C1=CC2(CCC1)COC2 | false | C1CCC2(CC1)CCC2 | C1=CC2(CCC1)COC2 | 124.183 | 36.243 | 1.7431 | 1 | 0 |
111,019 | 2.66141 | 1.21762 | 0.97921 | 2.1501 | 83.22 | -0.2382 | 0.0151 | 0.2533 | 1,277.3008 | 0.157341 | -385.787905 | -385.779105 | -385.778161 | -385.821549 | 33.72 | CCC1C2CC1(O2)C#C | C#CC12CC(O1)C2CC | false | CCC1C2CC1(CC)C2 | C1C2CC1O2 | 122.167 | 34.835 | 1.1871 | 1 | 0 |
129,837 | 4.24135 | 0.95967 | 0.82141 | 3.9386 | 69.22 | -0.2311 | -0.0054 | 0.2257 | 1,316.8558 | 0.101631 | -432.879702 | -432.871624 | -432.87068 | -432.91317 | 29.338 | NC1=CC(CC#N)=NO1 | N#CCc1cc(N)on1 | false | CCCC1CCC(C)C1 | c1cnoc1 | 123.115 | 30.2324 | 0.32288 | 4 | 1 |
74,789 | 2.833 | 1.73192 | 1.53082 | 2.2376 | 75.54 | -0.2352 | 0.0019 | 0.2371 | 952.8066 | 0.150644 | -401.968822 | -401.961745 | -401.960801 | -402.000006 | 28.525 | CC1=CC2CC1OC=N2 | CC1=CC2CC1OC=N2 | true | CC1CC2CCCC1C2 | C1=CC2CC1N=CO2 | 123.155 | 35.527 | 1.1321 | 2 | 0 |
28,764 | 3.16156 | 1.71354 | 1.2589 | 1.5812 | 80.6 | -0.1697 | 0.0286 | 0.1983 | 995.6922 | 0.138524 | -380.832624 | -380.82542 | -380.824476 | -380.863973 | 29.017 | NC1=CC=C2C3CC3N12 | Nc1ccc2n1C1CC21 | false | CC1CCC2C3CC3C12 | c1cc2n(c1)C1CC21 | 120.155 | 35.2394 | 1.1123 | 2 | 1 |
15,509 | 3.80522 | 1.94284 | 1.31519 | 6.3979 | 60.74 | -0.2554 | -0.0073 | 0.2481 | 877.0883 | 0.108874 | -415.900054 | -415.892848 | -415.891904 | -415.932153 | 25.005 | N=CN1CCOC1=O | N=CN1CCOC1=O | true | CCC1CCCC1C | O=C1NCCO1 | 114.104 | 26.8377 | 0.04567 | 3 | 1 |
133,506 | 4.26182 | 0.66111 | 0.65784 | 2.8353 | 57.25 | -0.2881 | -0.017 | 0.2711 | 1,616.7745 | 0.072394 | -566.923632 | -566.915271 | -566.914327 | -566.959878 | 28.286 | FC(F)(F)C#CC1CO1 | FC(F)(F)C#CC1CO1 | true | CC(C)(C)CCC1CC1 | C1CO1 | 136.072 | 23.571 | 0.9509 | 1 | 0 |
110,577 | 2.97674 | 1.35538 | 1.092 | 2.9453 | 79.25 | -0.2369 | 0.0746 | 0.3114 | 1,165.6513 | 0.170856 | -403.049399 | -403.041071 | -403.040127 | -403.082204 | 32.473 | CC12C(CO)N3C1CC23 | CC12C(CO)N3C1CC32 | false | CCC1C2C3CC2C13C | C1C2C3CN2C13 | 125.171 | 33.0128 | -0.1763 | 2 | 1 |
4,289 | 4.27914 | 1.90801 | 1.31961 | 6.0524 | 55.21 | -0.2522 | -0.0427 | 0.2095 | 820.0286 | 0.072986 | -434.586118 | -434.579865 | -434.578921 | -434.616675 | 23.06 | OC1=CC(=O)N=CO1 | O=c1cc(O)ocn1 | false | CC1CCCC(C)C1 | O=c1ccocn1 | 113.072 | 24.4378 | -0.2596 | 4 | 1 |
70,782 | 3.95119 | 1.33294 | 1.13075 | 0.9838 | 76.62 | -0.2351 | 0.0315 | 0.2666 | 1,058.5944 | 0.123413 | -400.619061 | -400.611453 | -400.610509 | -400.650761 | 30.532 | OC12CC3(C#C)C1NC23 | C#CC12CC3(O)C1NC32 | false | CCC12CC3(C)C1CC32 | C1C2C3NC2C13 | 121.139 | 31.5445 | -0.9052 | 2 | 2 |
104,665 | 1.81559 | 1.36801 | 1.07425 | 1.0727 | 89.33 | -0.2362 | 0.0765 | 0.3127 | 1,356.979 | 0.225762 | -389.478124 | -389.466611 | -389.465667 | -389.514384 | 41.82 | CCC1(OC)C(C)C1C | CCC1(OC)C(C)C1C | true | CCC1(CC)C(C)C1C | C1CC1 | 128.215 | 38.359 | 2.0674 | 1 | 0 |
35,003 | 2.49024 | 1.65382 | 1.58421 | 4.89 | 68.95 | -0.2659 | 0.0079 | 0.2738 | 924.4851 | 0.114839 | -416.812169 | -416.804933 | -416.803988 | -416.844303 | 26.966 | N#CC1C2CN=COC12 | N#CC1C2CN=COC12 | true | CCC1C2CCCCC12 | C1=NCC2CC2O1 | 122.127 | 30.825 | 0.18308 | 3 | 0 |
68,367 | 2.8478 | 1.67437 | 1.26948 | 5.1042 | 71.81 | -0.2477 | 0.053 | 0.3006 | 1,017.3921 | 0.148756 | -439.128285 | -439.120563 | -439.119619 | -439.160209 | 30.746 | CC12CC(C1)NC(=O)O2 | CC12CC(C1)NC(=O)O2 | true | CC1CC2CC(C)(C1)C2 | O=C1NC2CC(C2)O1 | 127.143 | 31.0437 | 0.6473 | 2 | 1 |
129,030 | 3.47039 | 1.36875 | 0.9816 | 3.2769 | 73.44 | -0.2795 | -0.103 | 0.1765 | 1,094.9503 | 0.08941 | -452.718118 | -452.710744 | -452.7098 | -452.751393 | 26.657 | N=C1C=CC(=O)ON=C1 | N=c1ccc(=O)onc1 | false | CC1CCCC(C)CC1 | N=c1ccc(=O)onc1 | 124.099 | 28.6277 | -0.48573 | 4 | 1 |
16,139 | 4.27671 | 1.80598 | 1.47219 | 2.929 | 63.38 | -0.2592 | -0.0405 | 0.2187 | 837.8161 | 0.106761 | -382.536006 | -382.529414 | -382.528469 | -382.566803 | 24.898 | O=CC12OC1CC=C2 | O=CC12C=CCC1O2 | false | CCC12CCCC1C2 | C1=CC2OC2C1 | 110.112 | 27.425 | 0.2828 | 2 | 0 |
92,208 | 3.02502 | 1.71879 | 1.43407 | 1.2742 | 77.19 | -0.2138 | 0.0694 | 0.2832 | 984.5114 | 0.173219 | -403.109959 | -403.102716 | -403.101772 | -403.141481 | 29.486 | CC1OC2CN3CC1C23 | CC1OC2CN3CC1C23 | true | CC1CC2CC3CC1C23 | C1OC2CN3CC1C23 | 125.171 | 33.186 | 0.0877 | 2 | 0 |
41,116 | 3.52274 | 2.02106 | 1.59477 | 0.8892 | 72.19 | -0.2383 | -0.0126 | 0.2257 | 835.3566 | 0.126048 | -400.658317 | -400.652289 | -400.651345 | -400.688249 | 25.751 | C1OC23C=CC4C2N4C13 | C1=CC23OCC2N2C1C23 | false | C1CC23CCC2C2C1C23 | C1=CC23OCC2N2C1C23 | 121.139 | 31.026 | -0.2398 | 2 | 0 |
27,477 | 2.07421 | 1.84505 | 0.98241 | 1.6643 | 73.14 | -0.2485 | -0.0336 | 0.2149 | 1,138.0926 | 0.113776 | -454.023999 | -454.016162 | -454.015218 | -454.056538 | 29.262 | CC1=CC(=N)NC(=O)O1 | Cc1cc(=N)[nH]c(=O)o1 | false | CC1CC(C)CC(C)C1 | N=c1ccoc(=O)[nH]1 | 126.115 | 29.9204 | -0.24421 | 3 | 2 |
121,115 | 3.66726 | 0.84326 | 0.80248 | 1.2471 | 75.6 | -0.2565 | 0.0663 | 0.3228 | 1,538.3507 | 0.181894 | -461.36586 | -461.356178 | -461.355234 | -461.401658 | 35.057 | CCOC1CC(O)CO1 | CCOC1CC(O)CO1 | true | CCCC1CCC(C)C1 | C1CCOC1 | 132.159 | 31.9898 | 0.1302 | 3 | 1 |
10,757 | 3.40702 | 1.40092 | 1.29873 | 0.943 | 70.55 | -0.2636 | 0.0701 | 0.3337 | 1,045.1355 | 0.174732 | -386.115697 | -386.106306 | -386.105362 | -386.149222 | 34.613 | CC(C)(CO)C1CO1 | CC(C)(CO)C1CO1 | true | CCC(C)(C)C1CC1 | C1CO1 | 116.16 | 30.6068 | 0.4037 | 2 | 1 |
19,418 | 4.18061 | 2.01352 | 1.6416 | 1.9343 | 70.06 | -0.2353 | 0.0013 | 0.2366 | 809.015 | 0.131495 | -346.574239 | -346.567894 | -346.56695 | -346.604452 | 25.643 | C1CC11C=CC2OC12 | C1=CC2(CC2)C2OC12 | false | C1CC2(CC2)C2CC12 | C1=CC2(CC2)C2OC12 | 108.14 | 29.468 | 1.1038 | 1 | 0 |
23,237 | 2.81393 | 1.39565 | 1.09093 | 1.1698 | 78.8 | -0.2166 | -0.0009 | 0.2157 | 1,148.9681 | 0.158999 | -419.116823 | -419.10819 | -419.107246 | -419.150401 | 32.658 | CC1N2CCC2C1=NO | CC1C(=NO)C2CCN12 | false | CCC1C(C)C2CCC12 | N=C1CN2CCC12 | 126.159 | 33.7945 | 0.293 | 3 | 1 |
21,463 | 8.02703 | 1.27338 | 1.10176 | 0.8459 | 60.97 | -0.2487 | -0.0254 | 0.2233 | 987.3069 | 0.084125 | -414.641065 | -414.634297 | -414.633353 | -414.673303 | 23.434 | N=COC1=CC=NO1 | N=COc1ccno1 | false | CCCC1CCCC1 | c1cnoc1 | 112.088 | 25.9147 | 0.66047 | 4 | 1 |
76,059 | 2.72903 | 1.29031 | 1.12389 | 1.4157 | 75.66 | -0.2243 | 0.0344 | 0.2586 | 1,140.7191 | 0.133254 | -421.74749 | -421.738435 | -421.737491 | -421.781514 | 33.177 | OC1C(C#C)C11CCO1 | C#CC1C(O)C12CCO2 | false | CCC1C(C)C12CCC2 | C1CC2(CC2)O1 | 124.139 | 31.6298 | -0.2306 | 2 | 1 |
58,440 | 2.48426 | 1.32552 | 1.25062 | 0.5426 | 77.67 | -0.2256 | 0.0629 | 0.2886 | 1,161.5431 | 0.180576 | -424.177829 | -424.16846 | -424.167516 | -424.211576 | 36.013 | CC(C)C1(O)C2COC12 | CC(C)C1(O)C2COC21 | false | CC(C)C1(C)C2CCC21 | C1OC2CC12 | 128.171 | 33.0178 | 0.4021 | 2 | 1 |
54,589 | 2.71265 | 1.56653 | 1.18016 | 1.7034 | 72.27 | -0.2312 | -0.0282 | 0.203 | 1,074.4767 | 0.146675 | -439.052201 | -439.043654 | -439.042709 | -439.085951 | 31.514 | CC(=O)C12CNC1CO2 | CC(=O)C12CNC1CO2 | true | CC(C)C12CCC1CC2 | C1OC2CNC12 | 127.143 | 31.1547 | -0.6838 | 3 | 1 |
6,132 | 2.66563 | 1.77979 | 1.53053 | 1.272 | 77.92 | -0.2496 | 0.0727 | 0.3223 | 995.5435 | 0.198463 | -350.204562 | -350.195189 | -350.194245 | -350.237437 | 36.153 | CC1C(O)CC1(C)C | CC1C(O)CC1(C)C | true | CC1CC(C)(C)C1C | C1CCC1 | 114.188 | 33.5688 | 1.4133 | 1 | 1 |
120,722 | 2.44651 | 1.31231 | 0.92604 | 5.5344 | 73.72 | -0.235 | 0.0282 | 0.2632 | 1,269.2915 | 0.159447 | -456.355178 | -456.345901 | -456.344957 | -456.389806 | 34.398 | NC(=O)N1CC1CCO | NC(=O)N1CC1CCO | true | CCCC1CC1C(C)C | C1CN1 | 130.147 | 31.7802 | -0.8683 | 2 | 2 |
37,672 | 3.05295 | 2.36813 | 2.04715 | 1.7437 | 75.36 | -0.2124 | 0.0811 | 0.2936 | 777.7564 | 0.152762 | -364.770127 | -364.764832 | -364.763887 | -364.799346 | 24.36 | C1C2C3C4C3C2C2C4N12 | C1C2C3C4C2C2C(C34)N12 | false | C1C2C3C2C2C4C1C3C42 | C1C2C3C4C2C2C(C34)N12 | 119.167 | 31.732 | 0.1746 | 1 | 0 |
102,772 | 2.49352 | 1.08052 | 0.84541 | 2.3517 | 73.26 | -0.2464 | -0.0425 | 0.2039 | 1,380.6521 | 0.155689 | -460.190421 | -460.180215 | -460.179271 | -460.226476 | 35.677 | CC(=O)C(CO)CC=O | CC(=O)C(CO)CC=O | true | CCCC(CC)C(C)C | 130.143 | 31.9378 | -0.2271 | 3 | 1 | |
4,361 | 3.71545 | 1.82096 | 1.22498 | 1.1655 | 77.1 | -0.1856 | 0.0209 | 0.2065 | 953.5209 | 0.133618 | -342.854042 | -342.846856 | -342.845912 | -342.884791 | 29.06 | NC1=CC=CC(N)=C1 | Nc1cccc(N)c1 | false | CC1CCCC(C)C1 | c1ccccc1 | 108.144 | 35.2668 | 0.851 | 2 | 2 |
10,251 | 2.72066 | 2.09592 | 1.18389 | 1.687 | 63.23 | -0.259 | -0.024 | 0.235 | 942.6024 | 0.10853 | -412.090474 | -412.082683 | -412.081739 | -412.122873 | 28.108 | NC(=O)N(C=N)C=N | N=CN(C=N)C(N)=O | false | CCC(CC)C(C)C | 114.108 | 28.9898 | -0.41876 | 3 | 3 | |
37,050 | 2.84993 | 1.82195 | 1.55605 | 1.4914 | 66.39 | -0.2365 | 0.054 | 0.2905 | 904.3483 | 0.137179 | -458.895642 | -458.88875 | -458.887806 | -458.926739 | 27.769 | C1C23COCOC12CO3 | C1OCC23CC2(CO3)O1 | false | C1CCC23CCC2(C1)C3 | C1OCC23CC2(CO3)O1 | 128.127 | 27.935 | -0.0978 | 3 | 0 |
97,633 | 3.13233 | 0.66756 | 0.57798 | 2.0389 | 79.86 | -0.2561 | 0.0222 | 0.2783 | 1,868.9441 | 0.132692 | -421.743362 | -421.732796 | -421.731852 | -421.781164 | 36.495 | OCC#CC(CO)C#C | C#CC(C#CCO)CO | false | CCCCC(CC)CC | 124.139 | 34.2706 | -0.7762 | 2 | 2 | |
33,752 | 2.46627 | 1.66743 | 1.27396 | 1.5995 | 76.55 | -0.2464 | 0.0047 | 0.2511 | 1,020.4083 | 0.122976 | -400.602849 | -400.595158 | -400.594214 | -400.634859 | 30.273 | C#CC12CC(O1)C21CN1 | C#CC12CC(O1)C21CN1 | true | CCC12CC(C1)C21CC1 | C1C2OC1C21CN1 | 121.139 | 31.7877 | -0.4971 | 2 | 1 |
67,762 | 2.57191 | 2.0466 | 1.67496 | 0.153 | 84.23 | -0.2199 | 0.0131 | 0.233 | 914.9381 | 0.161132 | -348.756465 | -348.749497 | -348.748553 | -348.787106 | 29.828 | CC12C=CC3C(C=C1)C23 | CC12C=CC3C(C=C1)C32 | false | CC12CCC3C(CC1)C32 | C1=CC2C3C=CC1C23 | 118.179 | 36.857 | 1.9945 | 0 | 0 |
33,121 | 3.01835 | 0.99096 | 0.79432 | 1.4659 | 77.68 | -0.216 | 0.0252 | 0.2411 | 1,433.5132 | 0.158703 | -423.054376 | -423.044939 | -423.043995 | -423.089473 | 33.81 | CC1=COC=C1CCO | Cc1cocc1CCO | false | CCCC1CCCC1C | c1ccoc1 | 126.155 | 34.2348 | 1.12282 | 2 | 1 |
88,959 | 3.37848 | 0.8796 | 0.80842 | 1.6821 | 86.15 | -0.2554 | 0.0874 | 0.3428 | 1,544.6642 | 0.203896 | -388.265798 | -388.255728 | -388.254784 | -388.30126 | 37.596 | CC1CC1CC1(C)CO1 | CC1CC1CC1(C)CO1 | true | CC1CC1CC1(C)CC1 | C1CC1CC1CO1 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
41,818 | 2.40655 | 1.91969 | 1.43974 | 1.3344 | 77.03 | -0.2427 | 0.0833 | 0.3259 | 1,000.6804 | 0.186575 | -424.251193 | -424.24388 | -424.242936 | -424.282674 | 30.094 | C1CC2OC1CCCO2 | C1COC2CCC(C1)O2 | false | C1CCC2CCC(C1)C2 | C1COC2CCC(C1)O2 | 128.171 | 33.081 | 1.3019 | 2 | 0 |
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